FMO DATABASE

FMODB ID: N943Q

Calculation Name: 3V6M-I-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2517582.809801
FMO2-HF: Nuclear repulsion	2433612.027867
FMO2-HF: Total energy	-83970.781933
FMO2-MP2: Total energy	-84210.849499

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(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.
0.119	2.993	-0.03	-1.179	-1.665	0.003

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 : 0.005 / 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	I	33	PRO	0	0.028	0.027	3.808	-0.734	2.013	-0.029	-1.173	-1.545	0.003
4	I	34	ALA	0	-0.046	-0.027	5.870	0.154	0.281	-0.001	-0.006	-0.120	0.000
5	I	35	GLU	-1	-0.835	-0.898	5.263	-0.255	-0.255	0.000	0.000	0.000	0.000
6	I	36	LYS	1	0.868	0.935	7.864	0.505	0.505	0.000	0.000	0.000	0.000
7	I	37	TYR	0	0.001	-0.032	10.107	0.012	0.012	0.000	0.000	0.000	0.000
8	I	38	LYS	1	0.806	0.882	11.548	0.067	0.067	0.000	0.000	0.000	0.000
9	I	39	MET	0	-0.028	-0.005	14.060	0.013	0.013	0.000	0.000	0.000	0.000
10	I	40	ASP	-1	-0.839	-0.900	17.334	-0.062	-0.062	0.000	0.000	0.000	0.000
11	I	41	HIS	0	-0.023	0.000	16.372	0.037	0.037	0.000	0.000	0.000	0.000
12	I	42	ARG	1	0.900	0.936	21.292	0.001	0.001	0.000	0.000	0.000	0.000
13	I	43	ARG	1	0.830	0.894	24.347	0.015	0.015	0.000	0.000	0.000	0.000
14	I	44	ARG	1	0.860	0.918	20.767	0.124	0.124	0.000	0.000	0.000	0.000
15	I	45	GLY	0	0.038	0.011	22.024	-0.005	-0.005	0.000	0.000	0.000	0.000
16	I	46	ILE	0	-0.034	-0.015	24.371	-0.002	-0.002	0.000	0.000	0.000	0.000
17	I	47	ALA	0	0.002	0.003	25.235	-0.007	-0.007	0.000	0.000	0.000	0.000
18	I	48	LEU	0	0.000	-0.006	27.322	0.006	0.006	0.000	0.000	0.000	0.000
19	I	49	ILE	0	0.003	0.001	29.033	-0.007	-0.007	0.000	0.000	0.000	0.000
20	I	50	PHE	0	0.015	-0.001	30.181	0.006	0.006	0.000	0.000	0.000	0.000
21	I	51	ASN	0	0.017	-0.003	33.946	-0.007	-0.007	0.000	0.000	0.000	0.000
22	I	52	HIS	0	-0.013	-0.004	36.487	0.002	0.002	0.000	0.000	0.000	0.000
23	I	53	GLU	-1	-0.850	-0.913	39.062	-0.046	-0.046	0.000	0.000	0.000	0.000
24	I	54	ARG	1	0.924	0.960	42.063	0.027	0.027	0.000	0.000	0.000	0.000
25	I	55	PHE	0	-0.014	-0.014	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
26	I	56	PHE	0	-0.018	0.001	44.986	0.001	0.001	0.000	0.000	0.000	0.000
27	I	57	TRP	0	0.074	0.008	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
28	I	58	HIS	0	-0.007	-0.005	49.819	-0.002	-0.002	0.000	0.000	0.000	0.000
29	I	59	LEU	0	-0.017	0.007	42.677	0.000	0.000	0.000	0.000	0.000	0.000
30	I	60	THR	0	-0.069	-0.024	45.915	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	61	LEU	0	-0.005	0.011	41.128	-0.002	-0.002	0.000	0.000	0.000	0.000
32	I	62	PRO	0	-0.018	-0.003	43.346	0.001	0.001	0.000	0.000	0.000	0.000
33	I	63	GLU	-1	-0.871	-0.948	43.766	-0.035	-0.035	0.000	0.000	0.000	0.000
34	I	64	ARG	1	0.802	0.913	35.640	0.053	0.053	0.000	0.000	0.000	0.000
35	I	65	ARG	1	0.987	0.985	41.883	0.043	0.043	0.000	0.000	0.000	0.000
36	I	66	GLY	0	0.007	-0.003	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
37	I	67	THR	0	0.036	0.019	37.546	-0.005	-0.005	0.000	0.000	0.000	0.000
38	I	68	CYS	0	-0.047	-0.028	37.796	-0.002	-0.002	0.000	0.000	0.000	0.000
39	I	69	ALA	0	0.021	0.015	39.239	-0.001	-0.001	0.000	0.000	0.000	0.000
40	I	70	ASP	-1	-0.776	-0.866	34.590	-0.078	-0.078	0.000	0.000	0.000	0.000
41	I	71	ARG	1	0.808	0.870	34.510	0.044	0.044	0.000	0.000	0.000	0.000
42	I	72	ASP	-1	-0.816	-0.875	34.904	-0.053	-0.053	0.000	0.000	0.000	0.000
43	I	73	ASN	0	-0.018	-0.004	34.475	-0.003	-0.003	0.000	0.000	0.000	0.000
44	I	74	LEU	0	0.036	0.000	29.061	-0.005	-0.005	0.000	0.000	0.000	0.000
45	I	75	THR	0	0.010	-0.008	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
46	I	76	ARG	1	0.854	0.947	32.520	0.079	0.079	0.000	0.000	0.000	0.000
47	I	77	ARG	1	0.863	0.942	29.120	0.096	0.096	0.000	0.000	0.000	0.000
48	I	78	PHE	0	0.052	0.016	24.067	-0.006	-0.006	0.000	0.000	0.000	0.000
49	I	79	SER	0	0.012	-0.002	27.982	0.001	0.001	0.000	0.000	0.000	0.000
50	I	80	ASP	-1	-0.873	-0.921	29.711	-0.086	-0.086	0.000	0.000	0.000	0.000
51	I	81	LEU	0	-0.052	-0.017	24.148	-0.006	-0.006	0.000	0.000	0.000	0.000
52	I	82	GLY	0	-0.025	-0.018	24.986	-0.006	-0.006	0.000	0.000	0.000	0.000
53	I	83	PHE	0	-0.044	-0.037	21.747	0.005	0.005	0.000	0.000	0.000	0.000
54	I	84	GLU	-1	-0.860	-0.924	27.307	-0.028	-0.028	0.000	0.000	0.000	0.000
55	I	85	VAL	0	-0.018	-0.017	29.430	0.000	0.000	0.000	0.000	0.000	0.000
56	I	86	LYS	1	0.866	0.942	31.300	0.033	0.033	0.000	0.000	0.000	0.000
57	I	87	CYS	0	-0.029	-0.008	32.865	-0.004	-0.004	0.000	0.000	0.000	0.000
58	I	88	PHE	0	0.021	0.001	33.785	0.005	0.005	0.000	0.000	0.000	0.000
59	I	89	ASN	0	0.025	0.018	37.186	-0.006	-0.006	0.000	0.000	0.000	0.000
60	I	90	ASP	-1	-0.789	-0.906	39.709	-0.033	-0.033	0.000	0.000	0.000	0.000
61	I	91	LEU	0	-0.049	0.008	36.490	0.002	0.002	0.000	0.000	0.000	0.000
62	I	92	LYS	1	1.027	0.994	39.955	0.014	0.014	0.000	0.000	0.000	0.000
63	I	93	ALA	0	0.004	-0.011	38.326	0.000	0.000	0.000	0.000	0.000	0.000
64	I	94	GLU	-1	-0.929	-0.957	37.835	-0.007	-0.007	0.000	0.000	0.000	0.000
65	I	95	GLU	-1	-0.855	-0.933	38.327	-0.018	-0.018	0.000	0.000	0.000	0.000
66	I	96	LEU	0	-0.011	-0.007	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
67	I	97	LEU	0	0.027	0.006	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
68	I	98	LEU	0	0.022	0.009	33.817	0.002	0.002	0.000	0.000	0.000	0.000
69	I	99	LYS	1	0.792	0.894	34.272	0.015	0.015	0.000	0.000	0.000	0.000
70	I	100	ILE	0	-0.013	-0.010	27.879	0.000	0.000	0.000	0.000	0.000	0.000
71	I	101	HIS	0	-0.006	-0.017	29.557	0.003	0.003	0.000	0.000	0.000	0.000
72	I	102	GLU	-1	-0.805	-0.845	30.560	-0.007	-0.007	0.000	0.000	0.000	0.000
73	I	103	VAL	0	-0.002	-0.012	27.213	0.002	0.002	0.000	0.000	0.000	0.000
74	I	104	SER	0	-0.083	-0.042	26.027	0.001	0.001	0.000	0.000	0.000	0.000
75	I	105	THR	0	-0.023	-0.024	25.985	0.005	0.005	0.000	0.000	0.000	0.000
76	I	106	VAL	0	-0.021	0.014	27.477	0.006	0.006	0.000	0.000	0.000	0.000
77	I	107	SER	0	-0.038	-0.018	25.830	0.002	0.002	0.000	0.000	0.000	0.000
78	I	108	HIS	0	0.042	-0.011	22.036	-0.013	-0.013	0.000	0.000	0.000	0.000
79	I	109	ALA	0	0.023	0.015	21.296	-0.007	-0.007	0.000	0.000	0.000	0.000
80	I	110	ASP	-1	-0.813	-0.866	21.179	-0.007	-0.007	0.000	0.000	0.000	0.000
81	I	111	ALA	0	-0.005	-0.008	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
82	I	112	ASP	-1	-0.727	-0.841	18.317	-0.090	-0.090	0.000	0.000	0.000	0.000
83	I	113	CYS	0	-0.052	-0.015	17.250	-0.017	-0.017	0.000	0.000	0.000	0.000
84	I	114	PHE	0	0.012	0.010	19.098	0.015	0.015	0.000	0.000	0.000	0.000
85	I	115	VAL	0	0.002	0.015	21.011	-0.014	-0.014	0.000	0.000	0.000	0.000
86	I	116	CYS	0	-0.035	-0.002	23.625	0.014	0.014	0.000	0.000	0.000	0.000
87	I	117	VAL	0	-0.007	-0.013	25.896	-0.008	-0.008	0.000	0.000	0.000	0.000
88	I	118	PHE	0	0.008	0.002	27.636	0.008	0.008	0.000	0.000	0.000	0.000
89	I	119	LEU	0	-0.030	-0.013	31.059	-0.006	-0.006	0.000	0.000	0.000	0.000
90	I	120	SER	0	0.034	-0.011	33.823	0.005	0.005	0.000	0.000	0.000	0.000
91	I	121	HIS	0	0.004	-0.005	35.417	-0.006	-0.006	0.000	0.000	0.000	0.000
92	I	122	GLY	0	0.026	-0.009	33.801	0.001	0.001	0.000	0.000	0.000	0.000
93	I	123	GLU	-1	-0.817	-0.860	34.827	-0.033	-0.033	0.000	0.000	0.000	0.000
94	I	124	GLY	0	0.032	0.013	33.075	0.003	0.003	0.000	0.000	0.000	0.000
95	I	125	ASN	0	-0.037	-0.010	29.227	-0.006	-0.006	0.000	0.000	0.000	0.000
96	I	126	HIS	0	-0.009	-0.019	30.504	0.005	0.005	0.000	0.000	0.000	0.000
97	I	127	ILE	0	-0.016	0.003	31.370	-0.005	-0.005	0.000	0.000	0.000	0.000
98	I	128	TYR	0	-0.024	-0.030	33.678	0.005	0.005	0.000	0.000	0.000	0.000
99	I	129	ALA	0	-0.012	0.015	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
100	I	130	TYR	0	0.007	0.004	38.545	0.000	0.000	0.000	0.000	0.000	0.000
101	I	131	ASP	-1	-0.796	-0.925	42.116	-0.020	-0.020	0.000	0.000	0.000	0.000
102	I	132	ALA	0	-0.001	0.009	40.700	0.001	0.001	0.000	0.000	0.000	0.000
103	I	133	LYS	1	0.850	0.937	36.830	0.026	0.026	0.000	0.000	0.000	0.000
104	I	134	ILE	0	0.001	-0.005	32.679	0.004	0.004	0.000	0.000	0.000	0.000
105	I	135	GLU	-1	-0.887	-0.936	30.660	-0.027	-0.027	0.000	0.000	0.000	0.000
106	I	136	ILE	0	0.036	0.006	26.023	0.002	0.002	0.000	0.000	0.000	0.000
107	I	137	GLN	0	0.024	0.011	22.866	0.000	0.000	0.000	0.000	0.000	0.000
108	I	138	THR	0	-0.052	-0.032	26.400	0.004	0.004	0.000	0.000	0.000	0.000
109	I	139	LEU	0	0.010	0.013	28.219	0.004	0.004	0.000	0.000	0.000	0.000
110	I	140	THR	0	0.015	0.000	22.566	0.001	0.001	0.000	0.000	0.000	0.000
111	I	141	GLY	0	0.021	0.004	22.957	0.000	0.000	0.000	0.000	0.000	0.000
112	I	142	LEU	0	-0.072	-0.043	23.896	0.011	0.011	0.000	0.000	0.000	0.000
113	I	143	PHE	0	0.042	0.002	21.345	0.004	0.004	0.000	0.000	0.000	0.000
114	I	144	LYS	1	0.857	0.925	18.996	-0.022	-0.022	0.000	0.000	0.000	0.000
115	I	145	GLY	0	0.062	0.017	17.568	0.006	0.006	0.000	0.000	0.000	0.000
116	I	146	ASP	-1	-0.868	-0.921	18.467	0.047	0.047	0.000	0.000	0.000	0.000
117	I	147	LYS	1	0.873	0.942	21.400	-0.011	-0.011	0.000	0.000	0.000	0.000
118	I	148	CYS	0	-0.015	0.019	21.562	-0.004	-0.004	0.000	0.000	0.000	0.000
119	I	149	HIS	0	0.041	0.015	20.051	-0.009	-0.009	0.000	0.000	0.000	0.000
120	I	150	SER	0	-0.021	-0.012	19.138	-0.001	-0.001	0.000	0.000	0.000	0.000
121	I	151	LEU	0	0.045	0.021	18.511	-0.008	-0.008	0.000	0.000	0.000	0.000
122	I	152	VAL	0	-0.023	-0.003	14.099	-0.025	-0.025	0.000	0.000	0.000	0.000
123	I	153	GLY	0	-0.006	0.007	11.565	0.017	0.017	0.000	0.000	0.000	0.000
124	I	154	LYS	1	0.777	0.906	12.088	-0.022	-0.022	0.000	0.000	0.000	0.000
125	I	155	PRO	0	-0.004	0.000	13.781	0.003	0.003	0.000	0.000	0.000	0.000
126	I	156	LYS	1	0.832	0.930	14.933	0.116	0.116	0.000	0.000	0.000	0.000
127	I	157	ILE	0	-0.010	-0.002	18.170	-0.014	-0.014	0.000	0.000	0.000	0.000
128	I	158	PHE	0	0.024	0.005	20.202	0.017	0.017	0.000	0.000	0.000	0.000
129	I	159	ILE	0	-0.007	-0.001	22.899	-0.011	-0.011	0.000	0.000	0.000	0.000
130	I	160	ILE	0	-0.002	-0.010	25.373	0.011	0.011	0.000	0.000	0.000	0.000
131	I	161	GLN	0	-0.026	0.000	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
132	I	162	ALA	0	0.023	-0.013	30.904	0.006	0.006	0.000	0.000	0.000	0.000
133	I	163	CYS	0	0.009	0.030	33.154	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	198	TYR	0	0.050	0.023	25.501	0.000	0.000	0.000	0.000	0.000	0.000
135	I	199	THR	0	-0.040	-0.026	24.005	0.008	0.008	0.000	0.000	0.000	0.000
136	I	200	LEU	0	-0.002	0.017	19.349	-0.011	-0.011	0.000	0.000	0.000	0.000
137	I	201	PRO	0	0.025	-0.012	16.515	0.013	0.013	0.000	0.000	0.000	0.000
138	I	202	ALA	0	0.013	0.010	18.677	0.007	0.007	0.000	0.000	0.000	0.000
139	I	203	GLY	0	0.005	-0.005	16.256	0.023	0.023	0.000	0.000	0.000	0.000
140	I	204	ALA	0	0.013	0.002	10.936	-0.026	-0.026	0.000	0.000	0.000	0.000
141	I	205	ASP	-1	-0.818	-0.886	10.307	-0.218	-0.218	0.000	0.000	0.000	0.000
142	I	206	PHE	0	-0.014	0.002	12.840	0.022	0.022	0.000	0.000	0.000	0.000
143	I	207	LEU	0	-0.031	-0.015	15.199	-0.032	-0.032	0.000	0.000	0.000	0.000
144	I	208	MET	0	-0.020	0.010	17.254	0.021	0.021	0.000	0.000	0.000	0.000
145	I	209	CYS	0	-0.013	-0.005	20.331	-0.020	-0.020	0.000	0.000	0.000	0.000
146	I	210	TYR	0	0.016	-0.015	22.502	0.017	0.017	0.000	0.000	0.000	0.000
147	I	211	SER	0	0.008	-0.016	25.631	-0.007	-0.007	0.000	0.000	0.000	0.000
148	I	212	VAL	0	-0.021	-0.001	27.297	0.005	0.005	0.000	0.000	0.000	0.000
149	I	222	THR	0	0.041	0.017	41.198	0.002	0.002	0.000	0.000	0.000	0.000
150	I	223	VAL	0	0.000	-0.015	41.587	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	224	ASN	0	-0.013	-0.008	41.438	0.003	0.003	0.000	0.000	0.000	0.000
152	I	225	GLY	0	0.043	0.039	37.733	-0.003	-0.003	0.000	0.000	0.000	0.000
153	I	226	SER	0	-0.062	-0.065	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	227	TRP	0	0.025	-0.005	34.115	-0.003	-0.003	0.000	0.000	0.000	0.000
155	I	228	TYR	0	0.082	0.041	24.713	0.000	0.000	0.000	0.000	0.000	0.000
156	I	229	ILE	0	0.026	0.021	29.769	-0.007	-0.007	0.000	0.000	0.000	0.000
157	I	230	GLN	0	0.011	-0.002	31.539	-0.006	-0.006	0.000	0.000	0.000	0.000
158	I	231	ASP	-1	-0.770	-0.873	29.844	-0.111	-0.111	0.000	0.000	0.000	0.000
159	I	232	LEU	0	0.015	0.005	24.699	-0.008	-0.008	0.000	0.000	0.000	0.000
160	I	233	CYS	0	-0.038	-0.018	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
161	I	234	GLU	-1	-0.838	-0.893	30.177	-0.114	-0.114	0.000	0.000	0.000	0.000
162	I	235	MET	0	-0.031	-0.015	25.824	-0.006	-0.006	0.000	0.000	0.000	0.000
163	I	236	LEU	0	0.002	-0.001	24.264	-0.008	-0.008	0.000	0.000	0.000	0.000
164	I	237	GLY	0	-0.038	-0.027	26.844	-0.002	-0.002	0.000	0.000	0.000	0.000
165	I	238	LYS	1	0.831	0.918	28.836	0.123	0.123	0.000	0.000	0.000	0.000
166	I	239	TYR	0	0.039	-0.004	24.000	0.001	0.001	0.000	0.000	0.000	0.000
167	I	240	GLY	0	0.037	0.032	23.470	-0.016	-0.016	0.000	0.000	0.000	0.000
168	I	241	SER	0	-0.034	-0.010	22.556	-0.013	-0.013	0.000	0.000	0.000	0.000
169	I	242	SER	0	-0.019	-0.026	22.397	-0.005	-0.005	0.000	0.000	0.000	0.000
170	I	243	LEU	0	-0.008	-0.013	19.882	-0.019	-0.019	0.000	0.000	0.000	0.000
171	I	244	GLU	-1	-0.790	-0.852	13.114	-0.397	-0.397	0.000	0.000	0.000	0.000
172	I	245	PHE	0	0.035	-0.008	16.701	0.018	0.018	0.000	0.000	0.000	0.000
173	I	246	THR	0	-0.022	-0.042	13.847	0.016	0.016	0.000	0.000	0.000	0.000
174	I	247	GLU	-1	-0.829	-0.904	16.715	-0.326	-0.326	0.000	0.000	0.000	0.000
175	I	248	LEU	0	-0.043	-0.014	18.252	0.025	0.025	0.000	0.000	0.000	0.000
176	I	249	LEU	0	0.012	-0.006	18.665	0.020	0.020	0.000	0.000	0.000	0.000
177	I	250	THR	0	-0.038	-0.022	18.689	0.013	0.013	0.000	0.000	0.000	0.000
178	I	251	LEU	0	-0.043	-0.025	21.340	0.015	0.015	0.000	0.000	0.000	0.000
179	I	252	VAL	0	-0.033	-0.002	24.240	0.014	0.014	0.000	0.000	0.000	0.000
180	I	253	ASN	0	0.025	0.006	21.812	0.020	0.020	0.000	0.000	0.000	0.000
181	I	254	ARG	1	0.985	1.009	24.713	0.186	0.186	0.000	0.000	0.000	0.000
182	I	255	LYS	1	0.775	0.862	27.535	0.127	0.127	0.000	0.000	0.000	0.000
183	I	256	VAL	0	-0.013	-0.020	29.417	0.008	0.008	0.000	0.000	0.000	0.000
184	I	257	GLU	-1	-0.977	-0.979	29.297	-0.131	-0.131	0.000	0.000	0.000	0.000
185	I	258	GLN	0	-0.059	-0.029	31.304	0.000	0.000	0.000	0.000	0.000	0.000
186	I	259	ARG	1	0.797	0.917	33.743	0.098	0.098	0.000	0.000	0.000	0.000
187	I	275	VAL	0	-0.006	-0.016	26.773	0.002	0.002	0.000	0.000	0.000	0.000
188	I	276	PRO	0	-0.044	-0.004	26.213	0.002	0.002	0.000	0.000	0.000	0.000
189	I	277	CYS	0	0.015	-0.008	22.497	-0.012	-0.012	0.000	0.000	0.000	0.000
190	I	278	PHE	0	-0.019	-0.001	15.722	0.007	0.007	0.000	0.000	0.000	0.000
191	I	279	ALA	0	0.023	0.014	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
192	I	280	SER	0	0.015	-0.006	12.318	0.017	0.017	0.000	0.000	0.000	0.000
193	I	281	MET	0	-0.011	0.005	11.936	0.000	0.000	0.000	0.000	0.000	0.000
194	I	282	LEU	0	-0.037	-0.006	10.879	0.013	0.013	0.000	0.000	0.000	0.000
195	I	283	THR	0	-0.030	-0.024	5.883	-0.071	-0.071	0.000	0.000	0.000	0.000
196	I	284	LYS	1	0.808	0.901	5.420	0.106	0.106	0.000	0.000	0.000	0.000
197	I	285	LYS	1	0.876	0.935	7.755	0.860	0.860	0.000	0.000	0.000	0.000
198	I	286	LEU	0	-0.013	-0.016	10.860	0.036	0.036	0.000	0.000	0.000	0.000
199	I	287	HIS	0	0.036	0.020	14.075	-0.049	-0.049	0.000	0.000	0.000	0.000
200	I	288	PHE	0	0.012	-0.009	17.088	0.014	0.014	0.000	0.000	0.000	0.000
201	I	289	PHE	0	0.005	0.016	16.857	0.011	0.011	0.000	0.000	0.000	0.000
202	I	290	PRO	0	0.023	0.010	21.700	0.010	0.010	0.000	0.000	0.000	0.000
203	I	291	LYS	1	0.786	0.885	21.442	0.082	0.082	0.000	0.000	0.000	0.000
204	I	292	SER	0	0.004	0.011	24.928	0.005	0.005	0.000	0.000	0.000	0.000

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