FMO DATABASE

FMODB ID: 2N28R

Calculation Name: 1SUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SUL

Chain ID: A

ChEMBL ID:

UniProt ID: P38424

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102757.084455
FMO2-HF: Nuclear repulsion	2029602.639063
FMO2-HF: Total energy	-73154.445392
FMO2-MP2: Total energy	-73370.916373

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-26.939	-21.052	26.051	-11.654	-20.28	-0.067

Interaction energy analysis for fragmet #1(A: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 : -0.001

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	3	VAL	0	-0.005	0.000	2.292	-0.159	2.386	0.695	-0.887	-2.352	0.002
4	A	4	THR	0	-0.031	-0.015	4.355	0.192	0.390	0.000	-0.034	-0.163	0.000
5	A	5	LYS	1	0.918	0.960	6.059	0.794	0.794	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.015	-0.006	6.317	-0.537	-0.537	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.930	-0.957	8.463	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.032	-0.007	11.661	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.012	-0.007	12.675	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.000	-0.001	15.394	0.082	0.082	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.036	-0.014	17.713	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.010	0.004	20.001	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.014	-0.031	21.739	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.875	0.931	24.155	0.241	0.241	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.115	0.018	22.847	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.849	-0.875	22.912	-0.239	-0.239	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.058	-0.052	22.766	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.026	0.001	18.301	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.013	0.011	14.813	0.041	0.041	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.883	-0.935	17.232	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.028	-0.027	14.743	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.000	0.009	14.653	0.049	0.049	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.070	-0.019	8.617	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.026	0.009	8.209	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.722	-0.831	9.472	-0.951	-0.951	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.035	-0.005	7.330	0.066	0.066	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.050	0.038	10.201	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.039	-0.027	10.160	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.065	0.035	14.011	0.082	0.082	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.035	0.002	17.681	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.851	0.931	19.939	0.411	0.411	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.036	-0.028	22.137	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.132	0.055	20.463	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.028	0.022	19.564	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.037	-0.023	19.434	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.871	0.948	15.693	0.659	0.659	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.060	0.026	14.980	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.055	-0.023	14.513	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.023	0.011	10.102	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.062	0.035	9.756	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.020	0.014	9.556	-0.374	-0.374	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.034	-0.028	10.595	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	0.007	5.787	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.004	0.012	5.112	-0.995	-0.995	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.066	-0.015	6.872	0.241	0.241	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.960	0.976	9.522	1.244	1.244	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.919	0.934	12.242	0.683	0.683	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.011	-0.009	15.350	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.008	0.041	10.320	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.032	0.017	13.265	0.090	0.090	0.000	0.000	0.000	0.000
51	A	60	GLN	0	-0.041	-0.041	24.794	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.009	-0.016	20.944	0.032	0.032	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.000	0.012	17.990	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.046	0.040	16.557	0.080	0.080	0.000	0.000	0.000	0.000
55	A	64	PHE	0	0.017	0.015	13.512	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	65	TYR	0	-0.016	-0.017	10.213	0.086	0.086	0.000	0.000	0.000	0.000
57	A	66	ILE	0	0.064	0.064	8.020	-0.258	-0.258	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.031	-0.038	2.853	-0.549	-0.141	0.279	-0.120	-0.568	-0.001
59	A	68	ASN	0	-0.004	-0.039	2.609	-2.807	-1.685	1.007	-0.564	-1.565	-0.002
60	A	69	ASP	-1	-0.922	-0.954	4.771	-0.006	0.058	-0.001	-0.003	-0.059	0.000
61	A	70	GLU	-1	-0.862	-0.949	2.357	-6.102	-1.507	3.312	-3.857	-4.050	-0.058
62	A	71	LEU	0	-0.025	-0.005	2.907	-0.432	0.030	0.147	-0.106	-0.502	-0.001
63	A	72	HIS	0	0.072	0.033	6.724	-0.455	-0.455	0.000	0.000	0.000	0.000
64	A	73	PHE	0	-0.063	-0.033	5.735	-0.197	-0.197	0.000	0.000	0.000	0.000
65	A	74	VAL	0	0.021	-0.003	9.403	0.139	0.139	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.900	-0.949	13.134	-0.819	-0.819	0.000	0.000	0.000	0.000
67	A	76	VAL	0	0.059	0.030	15.172	0.089	0.089	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.044	-0.020	18.352	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.009	-0.019	21.400	0.011	0.011	0.000	0.000	0.000	0.000
70	A	79	TYR	0	0.006	-0.048	20.985	0.017	0.017	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.014	-0.001	25.020	0.024	0.024	0.000	0.000	0.000	0.000
72	A	81	PHE	0	0.044	-0.059	26.637	0.017	0.017	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.004	0.003	30.688	0.016	0.016	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.925	0.951	32.822	0.245	0.245	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.008	0.093	29.956	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	SER	0	0.025	0.013	33.124	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.970	0.966	34.203	0.150	0.150	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.070	0.031	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.911	-0.960	29.654	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	89	ARG	1	0.907	0.962	30.235	0.214	0.214	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.890	-0.948	30.142	-0.193	-0.193	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.047	-0.021	30.198	0.000	0.000	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.009	-0.008	22.696	0.002	0.002	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.021	0.001	25.915	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.989	0.989	27.258	0.212	0.212	0.000	0.000	0.000	0.000
86	A	95	MET	0	-0.032	0.010	22.442	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	96	ILE	0	0.007	-0.007	20.015	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.909	-0.956	22.581	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.042	0.003	24.501	0.019	0.019	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.044	-0.018	14.839	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.047	-0.035	18.734	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.063	-0.041	21.078	0.020	0.020	0.000	0.000	0.000	0.000
93	A	102	THR	0	-0.070	-0.048	22.788	0.021	0.021	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.770	0.860	15.352	0.478	0.478	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.917	-0.948	18.340	-0.140	-0.140	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.877	-0.952	13.698	-0.317	-0.317	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.067	-0.026	13.357	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.928	0.965	11.268	0.247	0.247	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.023	-0.020	11.740	0.060	0.060	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.008	0.017	12.964	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.014	-0.005	10.150	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	GLN	0	-0.004	-0.011	13.527	0.017	0.017	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.045	-0.026	14.007	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.033	0.013	17.457	0.068	0.068	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.816	-0.885	19.575	-0.502	-0.502	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.028	0.020	20.005	0.035	0.035	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.798	0.850	22.512	0.431	0.431	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.037	-0.012	25.797	0.017	0.017	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.021	0.011	26.474	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	119	PRO	0	-0.028	0.000	24.439	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.014	-0.001	26.653	0.027	0.027	0.000	0.000	0.000	0.000
112	A	121	ASN	0	0.109	0.029	28.382	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.869	-0.931	27.431	-0.291	-0.291	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.790	-0.841	23.966	-0.440	-0.440	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.043	0.024	24.827	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.050	0.038	27.122	0.011	0.011	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.048	-0.019	20.681	0.007	0.007	0.000	0.000	0.000	0.000
118	A	127	TYR	0	-0.052	-0.068	20.509	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.900	-0.959	23.611	-0.213	-0.213	0.000	0.000	0.000	0.000
120	A	129	PHE	0	-0.043	-0.018	22.873	0.008	0.008	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.018	-0.019	19.097	0.000	0.000	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.830	0.885	20.307	0.321	0.321	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.027	0.013	23.982	0.028	0.028	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.047	-0.029	23.086	0.017	0.017	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.002	0.011	23.122	0.007	0.007	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.025	0.002	17.220	0.003	0.003	0.000	0.000	0.000	0.000
127	A	136	PRO	0	0.014	0.012	15.410	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	137	VAL	0	0.002	0.003	16.088	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.022	-0.002	10.326	0.006	0.006	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.034	0.017	14.521	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	140	ILE	0	-0.002	-0.001	11.468	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.022	0.011	15.442	0.049	0.049	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.040	-0.047	15.770	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.883	0.943	18.119	0.631	0.631	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.058	0.026	17.953	0.056	0.056	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.891	-0.917	19.357	-0.493	-0.493	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.910	0.952	20.866	0.420	0.420	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.001	0.014	23.032	0.032	0.032	0.000	0.000	0.000	0.000
139	A	148	PRO	0	0.041	0.021	23.984	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	149	LYS	1	1.051	1.011	20.447	0.261	0.261	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.016	0.017	24.357	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.885	0.937	26.690	0.183	0.183	0.000	0.000	0.000	0.000
143	A	152	TRP	0	0.056	0.017	19.298	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	153	ASP	-1	-0.807	-0.878	23.630	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.978	0.990	24.907	0.176	0.176	0.000	0.000	0.000	0.000
146	A	155	HIS	0	-0.040	-0.023	24.612	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.020	0.005	21.915	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.877	0.920	23.318	0.202	0.202	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.001	0.018	26.356	0.007	0.007	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.039	0.019	21.517	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.975	0.980	20.363	0.284	0.284	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.034	-0.031	24.730	0.015	0.015	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.056	-0.026	27.278	0.015	0.015	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.034	-0.021	22.124	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.015	0.009	26.203	0.007	0.007	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.074	-0.039	20.585	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.799	-0.885	22.618	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	167	PRO	0	-0.059	-0.043	22.312	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.978	-0.987	20.371	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.766	-0.817	17.891	-0.370	-0.370	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.905	-0.966	12.965	-0.466	-0.466	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.070	-0.036	16.526	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	172	ILE	0	-0.021	-0.004	10.722	0.024	0.024	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.063	-0.035	14.829	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.048	0.015	9.928	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.098	-0.083	14.041	0.111	0.111	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.048	0.012	14.125	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.981	-0.978	15.216	-0.540	-0.540	0.000	0.000	0.000	0.000
169	A	178	THR	0	0.003	-0.015	15.967	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.906	0.954	10.560	1.054	1.054	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.959	0.990	10.936	0.418	0.418	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.061	0.027	11.150	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.890	0.957	5.608	3.425	3.425	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.888	-0.933	4.988	-2.995	-2.995	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.885	-0.958	5.670	-1.157	-1.157	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.005	0.003	7.859	0.167	0.167	0.000	0.000	0.000	0.000
177	A	186	TRP	0	-0.019	-0.026	2.609	-6.233	-3.272	5.289	-1.994	-6.256	-0.025
178	A	187	GLY	0	0.018	0.013	4.707	0.707	0.883	-0.001	-0.009	-0.166	0.000
179	A	188	ALA	0	-0.011	-0.009	6.469	0.473	0.473	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.020	0.007	5.161	0.148	0.148	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.863	0.916	2.348	-11.641	-18.285	15.324	-4.080	-4.599	0.018
182	A	191	LYS	1	0.880	0.940	6.659	0.398	0.398	0.000	0.000	0.000	0.000
183	A	192	MET	0	-0.035	-0.017	10.027	0.079	0.079	0.000	0.000	0.000	0.000
184	A	193	ILE	0	0.028	0.007	5.683	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.128	-0.056	9.641	0.147	0.147	0.000	0.000	0.000	0.000
186	A	195	ARG	1	1.002	1.028	11.683	0.103	0.103	0.000	0.000	0.000	0.000

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