FMO DATABASE

FMODB ID: JL1M9

Calculation Name: 3V6M-I-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V6M

Chain ID: I

ChEMBL ID: CHEMBL3308

UniProt ID: P55212

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2527086.138433
FMO2-HF: Nuclear repulsion	2443114.733278
FMO2-HF: Total energy	-83971.405155
FMO2-MP2: Total energy	-84211.299782

3D Structure Molmil

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(I:31:PHE)

Summations of interaction energy for fragment #1(I:31:PHE)

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.
1.77	4.15	-0.018	-0.964	-1.398	0.004

Interaction energy analysis for fragmet #1(I:31:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.007

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	I	33	PRO	0	0.022	0.015	3.870	0.218	2.481	-0.017	-0.960	-1.286	0.004
4	I	34	ALA	0	-0.034	-0.027	5.351	0.353	0.470	-0.001	-0.004	-0.112	0.000
5	I	35	GLU	-1	-0.803	-0.871	5.523	0.957	0.957	0.000	0.000	0.000	0.000
6	I	36	LYS	1	0.847	0.918	7.690	0.439	0.439	0.000	0.000	0.000	0.000
7	I	37	TYR	0	0.006	-0.022	10.629	0.066	0.066	0.000	0.000	0.000	0.000
8	I	38	LYS	1	0.809	0.894	12.379	-0.103	-0.103	0.000	0.000	0.000	0.000
9	I	39	MET	0	-0.010	-0.003	14.893	0.009	0.009	0.000	0.000	0.000	0.000
10	I	40	ASP	-1	-0.816	-0.900	17.350	0.022	0.022	0.000	0.000	0.000	0.000
11	I	41	HIS	0	-0.042	-0.006	16.945	0.033	0.033	0.000	0.000	0.000	0.000
12	I	42	ARG	1	0.894	0.936	21.687	-0.042	-0.042	0.000	0.000	0.000	0.000
13	I	43	ARG	1	0.773	0.845	24.732	-0.036	-0.036	0.000	0.000	0.000	0.000
14	I	44	ARG	1	0.837	0.911	21.408	0.064	0.064	0.000	0.000	0.000	0.000
15	I	45	GLY	0	0.058	0.016	22.209	0.004	0.004	0.000	0.000	0.000	0.000
16	I	46	ILE	0	-0.040	-0.011	24.397	-0.006	-0.006	0.000	0.000	0.000	0.000
17	I	47	ALA	0	0.010	0.003	25.561	-0.003	-0.003	0.000	0.000	0.000	0.000
18	I	48	LEU	0	0.008	0.010	27.712	0.001	0.001	0.000	0.000	0.000	0.000
19	I	49	ILE	0	-0.014	-0.015	29.277	-0.006	-0.006	0.000	0.000	0.000	0.000
20	I	50	PHE	0	0.029	0.018	30.477	0.003	0.003	0.000	0.000	0.000	0.000
21	I	51	ASN	0	0.015	0.008	33.783	-0.007	-0.007	0.000	0.000	0.000	0.000
22	I	52	HIS	0	0.020	0.005	36.521	0.001	0.001	0.000	0.000	0.000	0.000
23	I	53	GLU	-1	-0.739	-0.866	39.298	-0.031	-0.031	0.000	0.000	0.000	0.000
24	I	54	ARG	1	0.876	0.937	41.998	0.012	0.012	0.000	0.000	0.000	0.000
25	I	55	PHE	0	0.005	-0.003	39.304	0.000	0.000	0.000	0.000	0.000	0.000
26	I	56	PHE	0	-0.008	-0.009	44.804	0.000	0.000	0.000	0.000	0.000	0.000
27	I	57	TRP	0	0.059	0.011	47.277	0.000	0.000	0.000	0.000	0.000	0.000
28	I	58	HIS	0	0.020	0.010	49.626	-0.001	-0.001	0.000	0.000	0.000	0.000
29	I	59	LEU	0	-0.030	-0.001	42.734	0.000	0.000	0.000	0.000	0.000	0.000
30	I	60	THR	0	-0.061	-0.028	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	61	LEU	0	-0.009	0.012	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
32	I	62	PRO	0	-0.015	0.000	43.359	0.001	0.001	0.000	0.000	0.000	0.000
33	I	63	GLU	-1	-0.879	-0.951	43.655	-0.020	-0.020	0.000	0.000	0.000	0.000
34	I	64	ARG	1	0.784	0.907	35.270	0.031	0.031	0.000	0.000	0.000	0.000
35	I	65	ARG	1	0.902	0.942	41.257	0.030	0.030	0.000	0.000	0.000	0.000
36	I	66	GLY	0	-0.016	-0.014	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
37	I	67	THR	0	-0.009	-0.002	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
38	I	68	CYS	0	-0.029	-0.012	37.709	0.000	0.000	0.000	0.000	0.000	0.000
39	I	69	ALA	0	0.014	0.017	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
40	I	70	ASP	-1	-0.780	-0.867	34.420	-0.055	-0.055	0.000	0.000	0.000	0.000
41	I	71	ARG	1	0.810	0.850	34.247	0.024	0.024	0.000	0.000	0.000	0.000
42	I	72	ASP	-1	-0.801	-0.847	34.704	-0.031	-0.031	0.000	0.000	0.000	0.000
43	I	73	ASN	0	-0.017	-0.005	34.674	-0.002	-0.002	0.000	0.000	0.000	0.000
44	I	74	LEU	0	0.050	0.007	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
45	I	75	THR	0	-0.009	-0.024	31.112	0.000	0.000	0.000	0.000	0.000	0.000
46	I	76	ARG	1	0.861	0.938	32.890	0.058	0.058	0.000	0.000	0.000	0.000
47	I	77	ARG	1	0.820	0.927	29.094	0.073	0.073	0.000	0.000	0.000	0.000
48	I	78	PHE	0	0.027	0.005	24.431	-0.005	-0.005	0.000	0.000	0.000	0.000
49	I	79	SER	0	0.001	-0.015	28.651	0.003	0.003	0.000	0.000	0.000	0.000
50	I	80	ASP	-1	-0.860	-0.925	30.158	-0.060	-0.060	0.000	0.000	0.000	0.000
51	I	81	LEU	0	-0.047	-0.010	24.375	-0.006	-0.006	0.000	0.000	0.000	0.000
52	I	82	GLY	0	0.001	0.002	25.637	-0.001	-0.001	0.000	0.000	0.000	0.000
53	I	83	PHE	0	-0.036	-0.030	22.229	0.007	0.007	0.000	0.000	0.000	0.000
54	I	84	GLU	-1	-0.834	-0.902	27.631	0.009	0.009	0.000	0.000	0.000	0.000
55	I	85	VAL	0	-0.014	-0.019	30.045	0.003	0.003	0.000	0.000	0.000	0.000
56	I	86	LYS	1	0.843	0.924	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
57	I	87	CYS	0	-0.020	0.001	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
58	I	88	PHE	0	0.022	0.001	34.035	0.003	0.003	0.000	0.000	0.000	0.000
59	I	89	ASN	0	0.029	0.019	37.233	-0.004	-0.004	0.000	0.000	0.000	0.000
60	I	90	ASP	-1	-0.829	-0.936	39.993	-0.015	-0.015	0.000	0.000	0.000	0.000
61	I	91	LEU	0	-0.036	0.015	36.980	0.002	0.002	0.000	0.000	0.000	0.000
62	I	92	LYS	1	0.923	0.942	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
63	I	93	ALA	0	0.016	-0.008	38.312	0.001	0.001	0.000	0.000	0.000	0.000
64	I	94	GLU	-1	-0.908	-0.954	37.758	0.012	0.012	0.000	0.000	0.000	0.000
65	I	95	GLU	-1	-0.804	-0.888	38.531	0.002	0.002	0.000	0.000	0.000	0.000
66	I	96	LEU	0	-0.013	-0.006	32.981	0.001	0.001	0.000	0.000	0.000	0.000
67	I	97	LEU	0	0.032	0.008	33.127	0.001	0.001	0.000	0.000	0.000	0.000
68	I	98	LEU	0	0.013	0.014	33.889	0.003	0.003	0.000	0.000	0.000	0.000
69	I	99	LYS	1	0.792	0.881	34.502	-0.009	-0.009	0.000	0.000	0.000	0.000
70	I	100	ILE	0	0.010	0.004	27.912	0.001	0.001	0.000	0.000	0.000	0.000
71	I	101	HIS	0	-0.014	-0.014	29.564	0.006	0.006	0.000	0.000	0.000	0.000
72	I	102	GLU	-1	-0.807	-0.850	30.406	0.021	0.021	0.000	0.000	0.000	0.000
73	I	103	VAL	0	0.004	-0.009	27.211	0.004	0.004	0.000	0.000	0.000	0.000
74	I	104	SER	0	-0.078	-0.040	26.016	0.003	0.003	0.000	0.000	0.000	0.000
75	I	105	THR	0	-0.020	-0.021	26.164	0.008	0.008	0.000	0.000	0.000	0.000
76	I	106	VAL	0	-0.025	0.007	27.780	0.005	0.005	0.000	0.000	0.000	0.000
77	I	107	SER	0	-0.020	-0.009	25.889	0.006	0.006	0.000	0.000	0.000	0.000
78	I	108	HIS	0	0.050	0.007	22.209	-0.013	-0.013	0.000	0.000	0.000	0.000
79	I	109	ALA	0	0.014	0.014	21.368	0.002	0.002	0.000	0.000	0.000	0.000
80	I	110	ASP	-1	-0.808	-0.869	21.387	0.051	0.051	0.000	0.000	0.000	0.000
81	I	111	ALA	0	0.007	0.000	22.282	-0.011	-0.011	0.000	0.000	0.000	0.000
82	I	112	ASP	-1	-0.719	-0.839	18.569	0.001	0.001	0.000	0.000	0.000	0.000
83	I	113	CYS	0	-0.087	-0.033	17.541	-0.002	-0.002	0.000	0.000	0.000	0.000
84	I	114	PHE	0	0.025	0.013	19.362	0.007	0.007	0.000	0.000	0.000	0.000
85	I	115	VAL	0	0.004	0.018	21.185	-0.011	-0.011	0.000	0.000	0.000	0.000
86	I	116	CYS	0	-0.040	-0.005	23.949	0.009	0.009	0.000	0.000	0.000	0.000
87	I	117	VAL	0	-0.020	-0.009	25.967	-0.006	-0.006	0.000	0.000	0.000	0.000
88	I	118	PHE	0	0.014	-0.004	27.373	0.006	0.006	0.000	0.000	0.000	0.000
89	I	119	LEU	0	-0.022	-0.005	30.911	-0.005	-0.005	0.000	0.000	0.000	0.000
90	I	120	SER	0	0.034	-0.006	33.771	0.003	0.003	0.000	0.000	0.000	0.000
91	I	121	HIS	0	0.025	-0.001	35.510	-0.005	-0.005	0.000	0.000	0.000	0.000
92	I	122	GLY	0	0.011	-0.009	33.694	0.002	0.002	0.000	0.000	0.000	0.000
93	I	123	GLU	-1	-0.797	-0.854	34.215	-0.015	-0.015	0.000	0.000	0.000	0.000
94	I	124	GLY	0	0.042	0.027	32.216	0.003	0.003	0.000	0.000	0.000	0.000
95	I	125	ASN	0	-0.029	-0.018	29.421	-0.006	-0.006	0.000	0.000	0.000	0.000
96	I	126	HIS	0	-0.037	-0.020	30.357	0.006	0.006	0.000	0.000	0.000	0.000
97	I	127	ILE	0	-0.011	-0.006	31.363	-0.005	-0.005	0.000	0.000	0.000	0.000
98	I	128	TYR	0	-0.032	-0.038	33.540	0.005	0.005	0.000	0.000	0.000	0.000
99	I	129	ALA	0	-0.005	0.027	36.750	-0.002	-0.002	0.000	0.000	0.000	0.000
100	I	130	TYR	0	-0.015	-0.006	38.563	-0.001	-0.001	0.000	0.000	0.000	0.000
101	I	131	ASP	-1	-0.795	-0.916	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
102	I	132	ALA	0	0.022	0.014	40.955	0.001	0.001	0.000	0.000	0.000	0.000
103	I	133	LYS	1	0.832	0.916	36.728	0.007	0.007	0.000	0.000	0.000	0.000
104	I	134	ILE	0	0.014	0.005	32.542	0.003	0.003	0.000	0.000	0.000	0.000
105	I	135	GLU	-1	-0.859	-0.912	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
106	I	136	ILE	0	0.010	0.006	25.926	0.003	0.003	0.000	0.000	0.000	0.000
107	I	137	GLN	0	0.060	0.030	22.462	0.004	0.004	0.000	0.000	0.000	0.000
108	I	138	THR	0	-0.060	-0.044	26.235	0.006	0.006	0.000	0.000	0.000	0.000
109	I	139	LEU	0	-0.007	0.009	28.043	0.004	0.004	0.000	0.000	0.000	0.000
110	I	140	THR	0	0.008	-0.011	22.442	0.002	0.002	0.000	0.000	0.000	0.000
111	I	141	GLY	0	0.009	-0.002	22.907	0.005	0.005	0.000	0.000	0.000	0.000
112	I	142	LEU	0	-0.066	-0.044	23.981	0.011	0.011	0.000	0.000	0.000	0.000
113	I	143	PHE	0	0.042	0.003	21.375	0.007	0.007	0.000	0.000	0.000	0.000
114	I	144	LYS	1	0.828	0.924	18.935	-0.067	-0.067	0.000	0.000	0.000	0.000
115	I	145	GLY	0	0.043	0.015	17.144	0.005	0.005	0.000	0.000	0.000	0.000
116	I	146	ASP	-1	-0.817	-0.914	18.110	0.098	0.098	0.000	0.000	0.000	0.000
117	I	147	LYS	1	0.852	0.940	21.011	-0.055	-0.055	0.000	0.000	0.000	0.000
118	I	148	CYS	0	-0.001	0.020	21.637	-0.005	-0.005	0.000	0.000	0.000	0.000
119	I	149	HIS	0	0.028	0.008	19.802	-0.002	-0.002	0.000	0.000	0.000	0.000
120	I	150	SER	0	-0.035	-0.017	19.030	0.010	0.010	0.000	0.000	0.000	0.000
121	I	151	LEU	0	0.028	0.014	18.269	-0.002	-0.002	0.000	0.000	0.000	0.000
122	I	152	VAL	0	0.002	0.008	13.878	-0.016	-0.016	0.000	0.000	0.000	0.000
123	I	153	GLY	0	0.010	0.015	11.443	0.023	0.023	0.000	0.000	0.000	0.000
124	I	154	LYS	1	0.789	0.910	12.357	-0.091	-0.091	0.000	0.000	0.000	0.000
125	I	155	PRO	0	-0.005	-0.001	14.375	-0.006	-0.006	0.000	0.000	0.000	0.000
126	I	156	LYS	1	0.786	0.898	14.538	-0.021	-0.021	0.000	0.000	0.000	0.000
127	I	157	ILE	0	-0.005	0.000	18.345	-0.011	-0.011	0.000	0.000	0.000	0.000
128	I	158	PHE	0	0.027	-0.004	20.227	0.012	0.012	0.000	0.000	0.000	0.000
129	I	159	ILE	0	-0.011	-0.008	22.677	-0.011	-0.011	0.000	0.000	0.000	0.000
130	I	160	ILE	0	-0.003	-0.001	25.312	0.008	0.008	0.000	0.000	0.000	0.000
131	I	161	GLN	0	-0.026	-0.012	28.065	-0.005	-0.005	0.000	0.000	0.000	0.000
132	I	162	ALA	0	0.026	-0.001	31.137	0.004	0.004	0.000	0.000	0.000	0.000
133	I	163	CYS	0	-0.020	-0.001	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	198	TYR	0	0.030	0.023	25.127	0.000	0.000	0.000	0.000	0.000	0.000
135	I	199	THR	0	-0.024	-0.028	24.009	0.002	0.002	0.000	0.000	0.000	0.000
136	I	200	LEU	0	0.033	0.030	19.378	-0.009	-0.009	0.000	0.000	0.000	0.000
137	I	201	PRO	0	0.017	-0.016	16.478	0.011	0.011	0.000	0.000	0.000	0.000
138	I	202	ALA	0	0.007	0.012	18.465	0.005	0.005	0.000	0.000	0.000	0.000
139	I	203	GLY	0	0.012	-0.002	15.810	0.021	0.021	0.000	0.000	0.000	0.000
140	I	204	ALA	0	0.029	0.006	10.898	-0.024	-0.024	0.000	0.000	0.000	0.000
141	I	205	ASP	-1	-0.789	-0.882	10.791	0.039	0.039	0.000	0.000	0.000	0.000
142	I	206	PHE	0	-0.016	0.005	12.989	0.003	0.003	0.000	0.000	0.000	0.000
143	I	207	LEU	0	-0.034	-0.017	15.013	-0.027	-0.027	0.000	0.000	0.000	0.000
144	I	208	MET	0	-0.012	0.025	17.206	0.015	0.015	0.000	0.000	0.000	0.000
145	I	209	CYS	0	-0.018	-0.010	20.164	-0.020	-0.020	0.000	0.000	0.000	0.000
146	I	210	TYR	0	0.005	-0.023	22.569	0.014	0.014	0.000	0.000	0.000	0.000
147	I	211	SER	0	0.026	0.001	25.776	-0.007	-0.007	0.000	0.000	0.000	0.000
148	I	212	VAL	0	-0.030	-0.008	27.321	0.000	0.000	0.000	0.000	0.000	0.000
149	I	222	THR	0	0.019	0.009	40.909	0.001	0.001	0.000	0.000	0.000	0.000
150	I	223	VAL	0	0.006	-0.006	41.619	0.000	0.000	0.000	0.000	0.000	0.000
151	I	224	ASN	0	0.015	0.008	41.716	0.003	0.003	0.000	0.000	0.000	0.000
152	I	225	GLY	0	0.030	0.027	37.846	-0.003	-0.003	0.000	0.000	0.000	0.000
153	I	226	SER	0	-0.059	-0.064	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	227	TRP	0	0.002	-0.011	34.100	-0.003	-0.003	0.000	0.000	0.000	0.000
155	I	228	TYR	0	0.086	0.039	24.650	0.001	0.001	0.000	0.000	0.000	0.000
156	I	229	ILE	0	0.029	0.025	29.615	-0.006	-0.006	0.000	0.000	0.000	0.000
157	I	230	GLN	0	0.008	0.000	31.403	-0.005	-0.005	0.000	0.000	0.000	0.000
158	I	231	ASP	-1	-0.746	-0.857	29.632	-0.091	-0.091	0.000	0.000	0.000	0.000
159	I	232	LEU	0	0.011	0.010	24.750	-0.007	-0.007	0.000	0.000	0.000	0.000
160	I	233	CYS	0	-0.041	-0.022	27.807	-0.003	-0.003	0.000	0.000	0.000	0.000
161	I	234	GLU	-1	-0.826	-0.886	30.416	-0.097	-0.097	0.000	0.000	0.000	0.000
162	I	235	MET	0	-0.022	-0.011	25.469	-0.007	-0.007	0.000	0.000	0.000	0.000
163	I	236	LEU	0	0.024	-0.002	23.896	-0.007	-0.007	0.000	0.000	0.000	0.000
164	I	237	GLY	0	-0.042	-0.027	26.575	0.000	0.000	0.000	0.000	0.000	0.000
165	I	238	LYS	1	0.820	0.907	28.670	0.108	0.108	0.000	0.000	0.000	0.000
166	I	239	TYR	0	0.037	0.001	23.884	-0.002	-0.002	0.000	0.000	0.000	0.000
167	I	240	GLY	0	0.040	0.026	23.027	-0.012	-0.012	0.000	0.000	0.000	0.000
168	I	241	SER	0	-0.025	-0.009	22.499	-0.006	-0.006	0.000	0.000	0.000	0.000
169	I	242	SER	0	-0.017	-0.022	21.990	-0.004	-0.004	0.000	0.000	0.000	0.000
170	I	243	LEU	0	0.016	0.011	19.787	-0.019	-0.019	0.000	0.000	0.000	0.000
171	I	244	GLU	-1	-0.796	-0.864	12.966	-0.279	-0.279	0.000	0.000	0.000	0.000
172	I	245	PHE	0	0.027	-0.009	16.639	0.012	0.012	0.000	0.000	0.000	0.000
173	I	246	THR	0	-0.007	-0.031	13.759	0.007	0.007	0.000	0.000	0.000	0.000
174	I	247	GLU	-1	-0.831	-0.898	16.673	-0.298	-0.298	0.000	0.000	0.000	0.000
175	I	248	LEU	0	-0.031	-0.011	18.288	0.019	0.019	0.000	0.000	0.000	0.000
176	I	249	LEU	0	0.003	-0.010	18.760	0.015	0.015	0.000	0.000	0.000	0.000
177	I	250	THR	0	-0.031	-0.026	18.752	0.010	0.010	0.000	0.000	0.000	0.000
178	I	251	LEU	0	-0.050	-0.023	21.420	0.010	0.010	0.000	0.000	0.000	0.000
179	I	252	VAL	0	-0.038	-0.015	24.283	0.011	0.011	0.000	0.000	0.000	0.000
180	I	253	ASN	0	0.021	0.002	21.725	0.018	0.018	0.000	0.000	0.000	0.000
181	I	254	ARG	1	0.981	1.005	24.824	0.165	0.165	0.000	0.000	0.000	0.000
182	I	255	LYS	1	0.759	0.859	27.597	0.107	0.107	0.000	0.000	0.000	0.000
183	I	256	VAL	0	-0.011	-0.011	29.354	0.008	0.008	0.000	0.000	0.000	0.000
184	I	257	GLU	-1	-0.946	-0.970	28.753	-0.119	-0.119	0.000	0.000	0.000	0.000
185	I	258	GLN	0	-0.048	-0.025	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
186	I	259	ARG	1	0.785	0.909	33.614	0.081	0.081	0.000	0.000	0.000	0.000
187	I	275	VAL	0	-0.008	-0.014	26.722	0.002	0.002	0.000	0.000	0.000	0.000
188	I	276	PRO	0	-0.031	0.008	26.347	0.002	0.002	0.000	0.000	0.000	0.000
189	I	277	CYS	0	-0.013	-0.014	22.324	-0.013	-0.013	0.000	0.000	0.000	0.000
190	I	278	PHE	0	-0.009	-0.012	15.907	0.009	0.009	0.000	0.000	0.000	0.000
191	I	279	ALA	0	0.025	0.015	17.260	-0.011	-0.011	0.000	0.000	0.000	0.000
192	I	280	SER	0	0.000	-0.009	12.418	0.023	0.023	0.000	0.000	0.000	0.000
193	I	281	MET	0	0.004	0.007	11.485	0.000	0.000	0.000	0.000	0.000	0.000
194	I	282	LEU	0	-0.043	-0.008	10.693	0.024	0.024	0.000	0.000	0.000	0.000
195	I	283	THR	0	-0.020	-0.017	6.223	-0.058	-0.058	0.000	0.000	0.000	0.000
196	I	284	LYS	1	0.781	0.886	5.701	-0.532	-0.532	0.000	0.000	0.000	0.000
197	I	285	LYS	1	0.867	0.928	8.063	0.680	0.680	0.000	0.000	0.000	0.000
198	I	286	LEU	0	-0.017	-0.017	10.889	0.057	0.057	0.000	0.000	0.000	0.000
199	I	287	HIS	0	0.050	0.032	14.429	-0.061	-0.061	0.000	0.000	0.000	0.000
200	I	288	PHE	0	-0.010	-0.013	17.728	0.020	0.020	0.000	0.000	0.000	0.000
201	I	289	PHE	0	0.019	0.015	16.464	0.007	0.007	0.000	0.000	0.000	0.000
202	I	290	PRO	0	0.000	0.003	22.014	0.014	0.014	0.000	0.000	0.000	0.000
203	I	291	LYS	1	0.804	0.901	21.917	0.012	0.012	0.000	0.000	0.000	0.000
204	I	292	SER	0	0.004	0.010	24.416	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:31:PHE)