FMO DATABASE

FMODB ID: 492NN

Calculation Name: 3V6M-A-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: A

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:

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2544308.43013
FMO2-HF: Nuclear repulsion	2459906.852832
FMO2-HF: Total energy	-84401.577297
FMO2-MP2: Total energy	-84642.719379

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:31:PHE)

Summations of interaction energy for fragment #1(A: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.
2.569	4.822	-0.018	-0.933	-1.301	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	A	33	PRO	0	0.024	0.018	3.866	0.260	2.405	-0.017	-0.930	-1.198	0.004
4	A	34	ALA	0	-0.035	-0.028	5.267	0.611	0.719	-0.001	-0.003	-0.103	0.000
5	A	35	GLU	-1	-0.797	-0.867	5.562	1.477	1.477	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.846	0.917	7.729	0.476	0.476	0.000	0.000	0.000	0.000
7	A	37	TYR	0	0.000	-0.029	10.574	0.096	0.096	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.826	0.905	12.764	-0.159	-0.159	0.000	0.000	0.000	0.000
9	A	39	MET	0	-0.023	-0.011	14.833	0.005	0.005	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.823	-0.893	17.422	0.049	0.049	0.000	0.000	0.000	0.000
11	A	41	HIS	0	-0.016	0.001	18.116	0.025	0.025	0.000	0.000	0.000	0.000
12	A	42	ARG	1	0.875	0.916	21.741	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	43	ARG	1	0.808	0.890	25.022	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.852	0.919	21.569	0.056	0.056	0.000	0.000	0.000	0.000
15	A	45	GLY	0	0.044	0.007	22.523	0.007	0.007	0.000	0.000	0.000	0.000
16	A	46	ILE	0	-0.042	-0.010	24.642	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.017	0.006	25.684	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	48	LEU	0	0.005	0.008	27.721	0.000	0.000	0.000	0.000	0.000	0.000
19	A	49	ILE	0	-0.012	-0.012	29.107	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	50	PHE	0	0.029	0.018	30.320	0.003	0.003	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.015	0.003	33.717	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	52	HIS	0	0.043	0.023	35.669	0.003	0.003	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.787	-0.891	39.103	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.816	0.894	41.927	0.013	0.013	0.000	0.000	0.000	0.000
25	A	55	PHE	0	0.013	0.007	39.298	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	PHE	0	0.036	0.013	44.741	0.000	0.000	0.000	0.000	0.000	0.000
27	A	57	TRP	0	0.016	-0.007	47.151	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	58	HIS	0	0.028	0.013	49.242	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.027	0.002	42.440	0.000	0.000	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.062	-0.028	45.492	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	61	LEU	0	-0.012	0.011	40.920	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	62	PRO	0	-0.008	0.003	43.290	0.001	0.001	0.000	0.000	0.000	0.000
33	A	63	GLU	-1	-0.832	-0.907	43.651	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.808	0.913	35.813	0.030	0.030	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.907	0.945	41.298	0.029	0.029	0.000	0.000	0.000	0.000
36	A	66	GLY	0	0.016	0.002	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	67	THR	0	-0.014	-0.008	37.205	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	68	CYS	0	-0.020	-0.005	37.728	0.000	0.000	0.000	0.000	0.000	0.000
39	A	69	ALA	0	0.016	0.016	38.991	0.000	0.000	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.775	-0.859	34.463	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.835	0.868	34.343	0.022	0.022	0.000	0.000	0.000	0.000
42	A	72	ASP	-1	-0.816	-0.863	34.715	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	73	ASN	0	-0.031	-0.022	34.326	0.000	0.000	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.036	0.007	28.918	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	75	THR	0	-0.010	-0.025	31.099	0.001	0.001	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.880	0.958	33.083	0.048	0.048	0.000	0.000	0.000	0.000
47	A	77	ARG	1	0.861	0.932	29.188	0.072	0.072	0.000	0.000	0.000	0.000
48	A	78	PHE	0	0.007	-0.002	24.298	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	79	SER	0	0.003	-0.013	28.661	0.005	0.005	0.000	0.000	0.000	0.000
50	A	80	ASP	-1	-0.877	-0.927	30.259	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	81	LEU	0	-0.048	-0.012	24.501	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	82	GLY	0	-0.001	0.001	25.789	0.001	0.001	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.042	-0.034	22.202	0.009	0.009	0.000	0.000	0.000	0.000
54	A	84	GLU	-1	-0.833	-0.900	27.837	0.017	0.017	0.000	0.000	0.000	0.000
55	A	85	VAL	0	-0.010	-0.018	30.232	0.003	0.003	0.000	0.000	0.000	0.000
56	A	86	LYS	1	0.829	0.912	31.351	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	87	CYS	0	-0.017	0.003	33.148	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	88	PHE	0	0.012	0.001	34.098	0.004	0.004	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.030	0.021	37.020	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.794	-0.907	39.814	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	91	LEU	0	-0.046	0.007	36.667	0.002	0.002	0.000	0.000	0.000	0.000
62	A	92	LYS	1	0.950	0.949	39.844	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	93	ALA	0	0.010	-0.012	37.910	0.001	0.001	0.000	0.000	0.000	0.000
64	A	94	GLU	-1	-0.911	-0.954	37.494	0.015	0.015	0.000	0.000	0.000	0.000
65	A	95	GLU	-1	-0.827	-0.900	38.414	0.005	0.005	0.000	0.000	0.000	0.000
66	A	96	LEU	0	-0.023	-0.011	32.665	0.001	0.001	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.027	0.003	32.856	0.002	0.002	0.000	0.000	0.000	0.000
68	A	98	LEU	0	0.000	0.005	33.780	0.004	0.004	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.834	0.902	34.464	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	100	ILE	0	0.000	0.001	27.672	0.002	0.002	0.000	0.000	0.000	0.000
71	A	101	HIS	0	0.045	0.023	29.579	0.006	0.006	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.832	-0.868	30.273	0.028	0.028	0.000	0.000	0.000	0.000
73	A	103	VAL	0	0.023	0.002	27.385	0.005	0.005	0.000	0.000	0.000	0.000
74	A	104	SER	0	-0.063	-0.031	26.073	0.006	0.006	0.000	0.000	0.000	0.000
75	A	105	THR	0	-0.052	-0.040	26.224	0.008	0.008	0.000	0.000	0.000	0.000
76	A	106	VAL	0	0.001	0.025	27.949	0.005	0.005	0.000	0.000	0.000	0.000
77	A	107	SER	0	-0.005	-0.005	25.908	0.007	0.007	0.000	0.000	0.000	0.000
78	A	108	HIS	1	0.897	0.932	22.211	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.039	0.022	21.353	0.003	0.003	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.819	-0.882	21.422	0.071	0.071	0.000	0.000	0.000	0.000
81	A	111	ALA	0	0.012	0.000	22.455	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.705	-0.837	18.851	0.024	0.024	0.000	0.000	0.000	0.000
83	A	113	CYS	0	-0.092	-0.030	17.875	0.003	0.003	0.000	0.000	0.000	0.000
84	A	114	PHE	0	-0.026	-0.019	19.729	0.007	0.007	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.024	0.031	21.103	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	116	CYS	0	-0.041	-0.007	23.788	0.009	0.009	0.000	0.000	0.000	0.000
87	A	117	VAL	0	-0.015	-0.007	25.767	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	118	PHE	0	0.011	-0.001	27.136	0.007	0.007	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.025	-0.008	30.762	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	120	SER	0	0.005	-0.027	33.696	0.003	0.003	0.000	0.000	0.000	0.000
91	A	121	HIS	0	0.019	0.001	35.649	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.015	-0.013	33.650	0.002	0.002	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.811	-0.880	34.208	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	124	GLY	0	0.054	0.038	32.580	0.003	0.003	0.000	0.000	0.000	0.000
95	A	125	ASN	0	-0.043	-0.026	28.533	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.022	-0.017	29.965	0.006	0.006	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.034	-0.016	31.176	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	128	TYR	0	0.008	-0.004	33.208	0.004	0.004	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.008	0.026	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.029	-0.001	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.807	-0.922	41.629	0.000	0.000	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.019	0.013	40.335	0.000	0.000	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.801	0.903	36.350	0.006	0.006	0.000	0.000	0.000	0.000
104	A	134	ILE	0	0.020	0.004	32.015	0.003	0.003	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.845	-0.903	30.152	0.002	0.002	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.014	0.001	25.756	0.004	0.004	0.000	0.000	0.000	0.000
107	A	137	GLN	0	0.022	0.009	21.898	0.007	0.007	0.000	0.000	0.000	0.000
108	A	138	THR	0	-0.025	-0.025	25.674	0.007	0.007	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.012	0.002	27.751	0.005	0.005	0.000	0.000	0.000	0.000
110	A	140	THR	0	0.000	-0.012	21.996	0.002	0.002	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.030	0.007	22.723	0.007	0.007	0.000	0.000	0.000	0.000
112	A	142	LEU	0	-0.017	-0.006	23.622	0.011	0.011	0.000	0.000	0.000	0.000
113	A	143	PHE	0	0.020	-0.006	21.431	0.007	0.007	0.000	0.000	0.000	0.000
114	A	144	LYS	1	0.855	0.937	18.896	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	145	GLY	0	0.029	0.007	16.908	0.005	0.005	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.824	-0.914	17.893	0.110	0.110	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.827	0.918	20.647	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	148	CYS	0	-0.068	-0.028	21.429	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.067	0.031	19.482	0.000	0.000	0.000	0.000	0.000	0.000
120	A	150	SER	0	-0.045	-0.021	18.752	0.012	0.012	0.000	0.000	0.000	0.000
121	A	151	LEU	0	0.013	-0.004	18.230	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	152	VAL	0	0.017	0.018	13.554	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	153	GLY	0	0.006	0.017	11.365	0.024	0.024	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.792	0.917	12.250	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.005	0.006	14.493	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	156	LYS	1	0.784	0.895	14.653	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	157	ILE	0	0.006	0.005	18.155	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	158	PHE	0	0.020	-0.006	19.996	0.012	0.012	0.000	0.000	0.000	0.000
129	A	159	ILE	0	-0.016	-0.012	22.609	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	160	ILE	0	0.002	-0.001	25.249	0.008	0.008	0.000	0.000	0.000	0.000
131	A	161	GLN	0	-0.031	-0.010	27.946	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.027	0.000	31.123	0.005	0.005	0.000	0.000	0.000	0.000
133	A	163	CYS	0	-0.025	0.002	32.906	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	199	THR	0	0.051	0.026	23.182	0.005	0.005	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.009	-0.004	18.979	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	201	PRO	0	0.000	-0.024	16.156	0.012	0.012	0.000	0.000	0.000	0.000
137	A	202	ALA	0	0.017	0.019	18.099	0.004	0.004	0.000	0.000	0.000	0.000
138	A	203	GLY	0	0.009	0.000	15.349	0.020	0.020	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.030	0.006	10.865	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.791	-0.883	10.992	0.119	0.119	0.000	0.000	0.000	0.000
141	A	206	PHE	0	-0.027	0.000	12.824	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	207	LEU	0	-0.028	-0.015	14.821	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	208	MET	0	-0.010	0.027	17.094	0.015	0.015	0.000	0.000	0.000	0.000
144	A	209	CYS	0	-0.017	-0.009	20.191	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	210	TYR	0	0.016	-0.009	22.470	0.015	0.015	0.000	0.000	0.000	0.000
146	A	211	SER	0	0.024	0.000	25.878	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	212	VAL	0	-0.032	-0.012	27.040	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	222	THR	0	0.042	0.008	41.226	0.000	0.000	0.000	0.000	0.000	0.000
149	A	223	VAL	0	-0.019	-0.009	41.736	0.000	0.000	0.000	0.000	0.000	0.000
150	A	224	ASN	0	0.013	0.007	41.962	0.004	0.004	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.014	0.015	37.994	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	226	SER	0	-0.057	-0.061	34.530	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	227	TRP	0	0.008	-0.014	34.490	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	228	TYR	0	0.074	0.036	24.773	0.000	0.000	0.000	0.000	0.000	0.000
155	A	229	ILE	0	0.027	0.024	29.749	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	230	GLN	0	0.008	0.003	31.592	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.742	-0.856	29.945	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	232	LEU	0	-0.002	0.003	24.939	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	233	CYS	0	-0.027	-0.016	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	234	GLU	-1	-0.822	-0.882	30.615	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	235	MET	0	-0.024	-0.011	25.699	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	236	LEU	0	0.017	-0.002	24.177	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	237	GLY	0	-0.015	-0.012	26.944	0.000	0.000	0.000	0.000	0.000	0.000
164	A	238	LYS	1	0.819	0.904	28.729	0.111	0.111	0.000	0.000	0.000	0.000
165	A	239	TYR	0	0.039	0.003	23.883	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.029	0.020	23.370	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	241	SER	0	-0.019	-0.007	22.831	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	242	SER	0	-0.012	-0.021	21.965	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.017	0.011	19.688	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	244	GLU	-1	-0.794	-0.861	13.268	-0.292	-0.292	0.000	0.000	0.000	0.000
171	A	245	PHE	0	0.024	-0.010	16.823	0.014	0.014	0.000	0.000	0.000	0.000
172	A	246	THR	0	-0.012	-0.033	14.125	0.007	0.007	0.000	0.000	0.000	0.000
173	A	247	GLU	-1	-0.829	-0.897	16.795	-0.324	-0.324	0.000	0.000	0.000	0.000
174	A	248	LEU	0	-0.030	-0.009	18.339	0.021	0.021	0.000	0.000	0.000	0.000
175	A	249	LEU	0	0.006	-0.009	19.033	0.016	0.016	0.000	0.000	0.000	0.000
176	A	250	THR	0	-0.033	-0.028	18.925	0.010	0.010	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.061	-0.025	21.575	0.010	0.010	0.000	0.000	0.000	0.000
178	A	252	VAL	0	-0.031	-0.010	24.545	0.012	0.012	0.000	0.000	0.000	0.000
179	A	253	ASN	0	0.023	0.001	22.063	0.019	0.019	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.977	0.997	24.492	0.178	0.178	0.000	0.000	0.000	0.000
181	A	255	LYS	1	0.777	0.874	27.690	0.111	0.111	0.000	0.000	0.000	0.000
182	A	256	VAL	0	-0.007	-0.009	29.614	0.008	0.008	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.826	-0.905	29.700	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.045	-0.019	31.488	0.001	0.001	0.000	0.000	0.000	0.000
185	A	259	ARG	1	0.791	0.903	33.529	0.082	0.082	0.000	0.000	0.000	0.000
186	A	260	ARG	1	0.822	0.916	34.155	0.094	0.094	0.000	0.000	0.000	0.000
187	A	274	GLN	0	0.020	0.009	33.016	0.001	0.001	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.012	-0.024	27.076	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	276	PRO	0	-0.030	0.014	26.506	0.003	0.003	0.000	0.000	0.000	0.000
190	A	277	CYS	0	-0.022	-0.018	22.523	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	278	PHE	0	0.000	-0.008	16.234	0.011	0.011	0.000	0.000	0.000	0.000
192	A	279	ALA	0	0.027	0.017	17.408	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	280	SER	0	0.002	-0.009	12.483	0.028	0.028	0.000	0.000	0.000	0.000
194	A	281	MET	0	0.009	0.010	11.325	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	282	LEU	0	-0.049	-0.010	10.546	0.036	0.036	0.000	0.000	0.000	0.000
196	A	283	THR	0	-0.015	-0.015	6.322	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	284	LYS	1	0.788	0.890	5.531	-0.824	-0.824	0.000	0.000	0.000	0.000
198	A	285	LYS	1	0.867	0.928	8.045	0.845	0.845	0.000	0.000	0.000	0.000
199	A	286	LEU	0	-0.018	-0.017	11.139	0.076	0.076	0.000	0.000	0.000	0.000
200	A	287	HIS	0	0.051	0.033	14.563	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	288	PHE	0	-0.006	-0.014	17.887	0.025	0.025	0.000	0.000	0.000	0.000
202	A	289	PHE	0	0.020	0.016	16.485	0.008	0.008	0.000	0.000	0.000	0.000
203	A	290	PRO	0	0.000	0.005	21.980	0.017	0.017	0.000	0.000	0.000	0.000
204	A	291	LYS	1	0.792	0.893	21.974	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	292	SER	0	0.011	0.014	24.525	0.000	0.000	0.000	0.000	0.000	0.000

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