FMO DATABASE

FMODB ID: R9Z18

Calculation Name: 3V6M-B-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: B

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2514942.266769
FMO2-HF: Nuclear repulsion	2430971.991836
FMO2-HF: Total energy	-83970.274933
FMO2-MP2: Total energy	-84210.014482

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:31:PHE)

Summations of interaction energy for fragment #1(B: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.
0.945	2.816	-0.019	-0.714	-1.137	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.035

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].
3	B	33	PRO	0	0.024	0.022	3.833	-0.155	1.716	-0.019	-0.714	-1.137
4	B	34	ALA	0	-0.045	-0.024	5.642	0.357	0.357	0.000	0.000	0.000
5	B	35	GLU	-1	-0.946	-0.975	5.209	-0.289	-0.289	0.000	0.000	0.000
6	B	36	LYS	1	0.927	0.956	7.900	0.453	0.453	0.000	0.000	0.000
7	B	37	TYR	0	-0.029	-0.049	10.789	-0.009	-0.009	0.000	0.000	0.000
8	B	38	LYS	1	0.843	0.900	12.311	0.203	0.203	0.000	0.000	0.000
9	B	39	MET	0	-0.048	-0.017	14.633	0.019	0.019	0.000	0.000	0.000
10	B	40	ASP	-1	-0.843	-0.895	17.900	-0.183	-0.183	0.000	0.000	0.000
11	B	41	HIS	0	-0.054	-0.020	16.746	0.012	0.012	0.000	0.000	0.000
12	B	42	ARG	1	0.964	0.974	21.749	0.088	0.088	0.000	0.000	0.000
13	B	43	ARG	1	0.888	0.941	24.750	0.091	0.091	0.000	0.000	0.000
14	B	44	ARG	1	0.861	0.936	21.401	0.134	0.134	0.000	0.000	0.000
15	B	45	GLY	0	0.036	0.003	22.589	-0.008	-0.008	0.000	0.000	0.000
16	B	46	ILE	0	-0.036	-0.016	24.831	0.003	0.003	0.000	0.000	0.000
17	B	47	ALA	0	-0.001	0.002	25.780	-0.006	-0.006	0.000	0.000	0.000
18	B	48	LEU	0	-0.005	-0.007	27.807	0.006	0.006	0.000	0.000	0.000
19	B	49	ILE	0	0.014	0.008	29.278	-0.003	-0.003	0.000	0.000	0.000
20	B	50	PHE	0	-0.001	-0.001	30.529	0.004	0.004	0.000	0.000	0.000
21	B	51	ASN	0	0.015	-0.015	34.027	-0.002	-0.002	0.000	0.000	0.000
22	B	52	HIS	0	-0.007	0.005	36.011	0.004	0.004	0.000	0.000	0.000
23	B	53	GLU	-1	-0.820	-0.887	38.951	-0.038	-0.038	0.000	0.000	0.000
24	B	54	ARG	1	0.842	0.910	42.025	0.036	0.036	0.000	0.000	0.000
25	B	55	PHE	0	-0.011	-0.008	39.262	-0.001	-0.001	0.000	0.000	0.000
26	B	56	PHE	0	0.016	0.005	44.786	0.001	0.001	0.000	0.000	0.000
27	B	57	TRP	0	0.053	0.009	47.107	0.000	0.000	0.000	0.000	0.000
28	B	58	HIS	0	-0.052	-0.024	49.665	0.001	0.001	0.000	0.000	0.000
29	B	59	LEU	0	-0.030	0.007	42.528	0.000	0.000	0.000	0.000	0.000
30	B	60	THR	0	-0.050	-0.012	45.771	0.000	0.000	0.000	0.000	0.000
31	B	61	LEU	0	-0.008	0.003	41.081	-0.001	-0.001	0.000	0.000	0.000
32	B	62	PRO	0	-0.002	0.005	43.352	0.000	0.000	0.000	0.000	0.000
33	B	63	GLU	-1	-0.838	-0.913	43.735	-0.033	-0.033	0.000	0.000	0.000
34	B	64	ARG	1	0.844	0.928	35.894	0.048	0.048	0.000	0.000	0.000
35	B	65	ARG	1	0.811	0.864	42.030	0.034	0.034	0.000	0.000	0.000
36	B	66	GLY	0	0.031	0.019	41.642	-0.001	-0.001	0.000	0.000	0.000
37	B	67	THR	0	0.054	0.028	37.463	-0.003	-0.003	0.000	0.000	0.000
38	B	68	CYS	0	-0.030	-0.008	37.803	-0.003	-0.003	0.000	0.000	0.000
39	B	69	ALA	0	0.049	0.031	39.192	-0.002	-0.002	0.000	0.000	0.000
40	B	70	ASP	-1	-0.786	-0.887	34.618	-0.060	-0.060	0.000	0.000	0.000
41	B	71	ARG	1	0.846	0.917	34.576	0.045	0.045	0.000	0.000	0.000
42	B	72	ASP	-1	-0.826	-0.906	35.026	-0.053	-0.053	0.000	0.000	0.000
43	B	73	ASN	0	-0.054	-0.039	34.583	-0.004	-0.004	0.000	0.000	0.000
44	B	74	LEU	0	0.051	0.005	29.034	-0.004	-0.004	0.000	0.000	0.000
45	B	75	THR	0	-0.013	-0.015	31.161	-0.004	-0.004	0.000	0.000	0.000
46	B	76	ARG	1	0.930	0.972	33.007	0.057	0.057	0.000	0.000	0.000
47	B	77	ARG	1	0.892	0.951	29.302	0.074	0.074	0.000	0.000	0.000
48	B	78	PHE	0	0.041	0.019	24.396	-0.005	-0.005	0.000	0.000	0.000
49	B	79	SER	0	0.008	0.004	28.625	-0.003	-0.003	0.000	0.000	0.000
50	B	80	ASP	-1	-0.914	-0.935	30.609	-0.079	-0.079	0.000	0.000	0.000
51	B	81	LEU	0	-0.076	-0.029	24.632	-0.005	-0.005	0.000	0.000	0.000
52	B	82	GLY	0	-0.019	-0.021	25.897	-0.009	-0.009	0.000	0.000	0.000
53	B	83	PHE	0	-0.059	-0.039	22.450	-0.001	-0.001	0.000	0.000	0.000
54	B	84	GLU	-1	-0.888	-0.937	28.036	-0.065	-0.065	0.000	0.000	0.000
55	B	85	VAL	0	-0.024	-0.019	30.068	-0.002	-0.002	0.000	0.000	0.000
56	B	86	LYS	1	0.916	0.965	31.782	0.066	0.066	0.000	0.000	0.000
57	B	87	CYS	0	-0.042	-0.012	33.299	-0.002	-0.002	0.000	0.000	0.000
58	B	88	PHE	0	0.033	0.006	33.906	0.002	0.002	0.000	0.000	0.000
59	B	89	ASN	0	0.024	0.010	37.352	-0.003	-0.003	0.000	0.000	0.000
60	B	90	ASP	-1	-0.765	-0.883	39.790	-0.037	-0.037	0.000	0.000	0.000
61	B	91	LEU	0	-0.025	0.011	36.799	0.001	0.001	0.000	0.000	0.000
62	B	92	LYS	1	0.995	0.989	39.970	0.028	0.028	0.000	0.000	0.000
63	B	93	ALA	0	0.001	-0.013	38.226	-0.002	-0.002	0.000	0.000	0.000
64	B	94	GLU	-1	-0.912	-0.955	37.835	-0.030	-0.030	0.000	0.000	0.000
65	B	95	GLU	-1	-0.863	-0.941	38.570	-0.036	-0.036	0.000	0.000	0.000
66	B	96	LEU	0	-0.022	-0.009	32.811	-0.002	-0.002	0.000	0.000	0.000
67	B	97	LEU	0	0.033	0.000	33.000	-0.003	-0.003	0.000	0.000	0.000
68	B	98	LEU	0	0.011	0.007	33.868	-0.002	-0.002	0.000	0.000	0.000
69	B	99	LYS	1	0.831	0.916	34.143	0.044	0.044	0.000	0.000	0.000
70	B	100	ILE	0	-0.004	-0.004	27.957	-0.003	-0.003	0.000	0.000	0.000
71	B	101	HIS	0	0.032	0.014	29.639	-0.004	-0.004	0.000	0.000	0.000
72	B	102	GLU	-1	-0.842	-0.885	30.518	-0.051	-0.051	0.000	0.000	0.000
73	B	103	VAL	0	0.014	-0.004	27.420	-0.003	-0.003	0.000	0.000	0.000
74	B	104	SER	0	-0.103	-0.052	26.022	-0.005	-0.005	0.000	0.000	0.000
75	B	105	THR	0	-0.045	-0.031	26.078	-0.001	-0.001	0.000	0.000	0.000
76	B	106	VAL	0	-0.004	0.023	27.584	0.002	0.002	0.000	0.000	0.000
77	B	107	SER	0	-0.002	-0.005	25.852	-0.006	-0.006	0.000	0.000	0.000
78	B	108	HIS	1	0.867	0.914	22.192	0.092	0.092	0.000	0.000	0.000
79	B	109	ALA	0	0.041	0.017	21.356	-0.010	-0.010	0.000	0.000	0.000
80	B	110	ASP	-1	-0.867	-0.919	21.300	-0.099	-0.099	0.000	0.000	0.000
81	B	111	ALA	0	-0.031	-0.025	22.111	0.002	0.002	0.000	0.000	0.000
82	B	112	ASP	-1	-0.705	-0.845	18.968	-0.163	-0.163	0.000	0.000	0.000
83	B	113	CYS	0	-0.041	-0.006	17.729	-0.014	-0.014	0.000	0.000	0.000
84	B	114	PHE	0	-0.038	-0.015	19.600	0.013	0.013	0.000	0.000	0.000
85	B	115	VAL	0	0.037	0.034	21.478	-0.007	-0.007	0.000	0.000	0.000
86	B	116	CYS	0	-0.036	-0.004	23.955	0.010	0.010	0.000	0.000	0.000
87	B	117	VAL	0	0.001	-0.004	25.860	-0.003	-0.003	0.000	0.000	0.000
88	B	118	PHE	0	-0.022	-0.012	27.298	0.005	0.005	0.000	0.000	0.000
89	B	119	LEU	0	-0.005	-0.003	30.918	-0.002	-0.002	0.000	0.000	0.000
90	B	120	SER	0	0.010	-0.021	33.764	0.004	0.004	0.000	0.000	0.000
91	B	121	HIS	0	0.006	0.000	35.301	-0.003	-0.003	0.000	0.000	0.000
92	B	122	GLY	0	0.000	-0.022	33.712	-0.001	-0.001	0.000	0.000	0.000
93	B	123	GLU	-1	-0.940	-0.937	34.735	-0.033	-0.033	0.000	0.000	0.000
94	B	124	GLY	0	0.037	0.006	32.898	0.001	0.001	0.000	0.000	0.000
95	B	125	ASN	0	-0.018	-0.005	28.927	-0.002	-0.002	0.000	0.000	0.000
96	B	126	HIS	0	-0.027	-0.030	30.280	0.000	0.000	0.000	0.000	0.000
97	B	127	ILE	0	-0.025	-0.001	31.033	-0.002	-0.002	0.000	0.000	0.000
98	B	128	TYR	0	0.011	0.003	33.472	0.002	0.002	0.000	0.000	0.000
99	B	129	ALA	0	-0.031	0.006	36.928	-0.002	-0.002	0.000	0.000	0.000
100	B	130	TYR	0	0.039	-0.002	38.295	0.002	0.002	0.000	0.000	0.000
101	B	131	ASP	-1	-0.788	-0.916	41.906	-0.031	-0.031	0.000	0.000	0.000
102	B	132	ALA	0	0.015	0.012	40.582	0.002	0.002	0.000	0.000	0.000
103	B	133	LYS	1	0.931	0.992	36.529	0.029	0.029	0.000	0.000	0.000
104	B	134	ILE	0	0.019	0.003	32.190	0.001	0.001	0.000	0.000	0.000
105	B	135	GLU	-1	-0.888	-0.938	30.271	-0.038	-0.038	0.000	0.000	0.000
106	B	136	ILE	0	0.001	-0.007	25.736	-0.002	-0.002	0.000	0.000	0.000
107	B	137	GLN	0	0.020	0.005	22.651	-0.007	-0.007	0.000	0.000	0.000
108	B	138	THR	0	-0.026	-0.011	26.106	-0.002	-0.002	0.000	0.000	0.000
109	B	139	LEU	0	0.009	0.013	27.929	-0.001	-0.001	0.000	0.000	0.000
110	B	140	THR	0	0.017	-0.007	22.340	-0.002	-0.002	0.000	0.000	0.000
111	B	141	GLY	0	0.000	-0.006	22.935	-0.006	-0.006	0.000	0.000	0.000
112	B	142	LEU	0	-0.035	-0.010	23.730	0.001	0.001	0.000	0.000	0.000
113	B	143	PHE	0	0.010	-0.017	21.342	-0.001	-0.001	0.000	0.000	0.000
114	B	144	LYS	1	0.886	0.945	18.904	0.055	0.055	0.000	0.000	0.000
115	B	145	GLY	0	0.032	-0.004	17.268	0.003	0.003	0.000	0.000	0.000
116	B	146	DAS	-1	-0.925	-0.950	18.211	-0.050	-0.050	0.000	0.000	0.000
117	B	147	LYS	1	0.892	0.966	20.991	0.060	0.060	0.000	0.000	0.000
118	B	148	CYS	0	-0.069	-0.025	21.436	0.000	0.000	0.000	0.000	0.000
119	B	149	HIS	0	0.109	0.049	18.441	-0.010	-0.010	0.000	0.000	0.000
120	B	150	SER	0	-0.015	-0.009	18.900	-0.011	-0.011	0.000	0.000	0.000
121	B	151	LEU	0	0.013	-0.014	18.585	-0.007	-0.007	0.000	0.000	0.000
122	B	152	VAL	0	-0.014	0.005	13.704	-0.015	-0.015	0.000	0.000	0.000
123	B	153	GLY	0	0.015	0.018	11.580	-0.004	-0.004	0.000	0.000	0.000
124	B	154	LYS	1	0.757	0.900	12.403	0.125	0.125	0.000	0.000	0.000
125	B	155	PRO	0	0.010	0.008	14.335	0.009	0.009	0.000	0.000	0.000
126	B	156	LYS	1	0.834	0.929	15.206	0.177	0.177	0.000	0.000	0.000
127	B	157	ILE	0	0.029	0.012	18.308	-0.003	-0.003	0.000	0.000	0.000
128	B	158	PHE	0	-0.001	-0.017	20.249	0.011	0.011	0.000	0.000	0.000
129	B	159	ILE	0	0.003	0.009	22.932	-0.004	-0.004	0.000	0.000	0.000
130	B	160	ILE	0	-0.006	-0.016	25.377	0.006	0.006	0.000	0.000	0.000
131	B	161	GLN	0	-0.015	0.009	27.862	-0.001	-0.001	0.000	0.000	0.000
132	B	162	ALA	0	0.013	-0.016	30.893	0.003	0.003	0.000	0.000	0.000
133	B	163	CYS	0	0.017	0.035	33.154	0.000	0.000	0.000	0.000	0.000
134	B	198	TYR	0	0.054	0.019	25.582	-0.001	-0.001	0.000	0.000	0.000
135	B	199	THR	0	-0.012	-0.014	23.669	0.005	0.005	0.000	0.000	0.000
136	B	200	LEU	0	0.003	0.029	18.822	-0.007	-0.007	0.000	0.000	0.000
137	B	201	PRO	0	0.027	-0.010	16.377	0.006	0.006	0.000	0.000	0.000
138	B	202	ALA	0	0.042	0.022	18.221	0.004	0.004	0.000	0.000	0.000
139	B	203	GLY	0	0.004	-0.002	15.702	0.015	0.015	0.000	0.000	0.000
140	B	204	ALA	0	0.051	0.018	10.892	-0.009	-0.009	0.000	0.000	0.000
141	B	205	ASP	-1	-0.822	-0.891	10.642	-0.281	-0.281	0.000	0.000	0.000
142	B	206	PHE	0	-0.020	0.005	12.921	0.018	0.018	0.000	0.000	0.000
143	B	207	LEU	0	-0.015	-0.010	15.081	-0.015	-0.015	0.000	0.000	0.000
144	B	208	MET	0	-0.035	0.005	17.163	0.010	0.010	0.000	0.000	0.000
145	B	209	CYS	0	-0.002	-0.001	20.398	-0.008	-0.008	0.000	0.000	0.000
146	B	210	TYR	0	-0.012	-0.030	21.993	0.008	0.008	0.000	0.000	0.000
147	B	211	SER	0	-0.012	-0.025	25.716	-0.002	-0.002	0.000	0.000	0.000
148	B	212	VAL	0	0.000	0.011	27.712	0.003	0.003	0.000	0.000	0.000
149	B	222	THR	0	0.033	0.005	41.449	0.000	0.000	0.000	0.000	0.000
150	B	223	VAL	0	0.038	0.009	41.830	-0.001	-0.001	0.000	0.000	0.000
151	B	224	ASN	0	-0.018	-0.006	41.776	0.000	0.000	0.000	0.000	0.000
152	B	225	GLY	0	0.018	0.037	38.006	-0.003	-0.003	0.000	0.000	0.000
153	B	226	SER	0	-0.058	-0.046	34.631	0.001	0.001	0.000	0.000	0.000
154	B	227	TRP	0	0.049	0.005	34.384	-0.003	-0.003	0.000	0.000	0.000
155	B	228	TYR	0	0.070	0.036	24.859	-0.001	-0.001	0.000	0.000	0.000
156	B	229	ILE	0	0.003	0.013	30.086	-0.005	-0.005	0.000	0.000	0.000
157	B	230	GLN	0	-0.023	-0.042	31.734	-0.003	-0.003	0.000	0.000	0.000
158	B	231	ASP	-1	-0.780	-0.887	30.488	-0.070	-0.070	0.000	0.000	0.000
159	B	232	LEU	0	-0.022	-0.013	25.005	-0.005	-0.005	0.000	0.000	0.000
160	B	233	CYS	0	-0.045	-0.014	28.071	-0.005	-0.005	0.000	0.000	0.000
161	B	234	GLU	-1	-0.953	-0.973	30.541	-0.071	-0.071	0.000	0.000	0.000
162	B	235	MET	0	-0.030	-0.021	26.296	-0.002	-0.002	0.000	0.000	0.000
163	B	236	LEU	0	-0.002	-0.003	24.615	-0.006	-0.006	0.000	0.000	0.000
164	B	237	GLY	0	-0.029	-0.014	27.216	-0.003	-0.003	0.000	0.000	0.000
165	B	238	LYS	1	0.926	0.973	29.391	0.078	0.078	0.000	0.000	0.000
166	B	239	TYR	0	0.033	-0.002	24.550	0.002	0.002	0.000	0.000	0.000
167	B	240	GLY	0	0.023	0.029	23.893	-0.011	-0.011	0.000	0.000	0.000
168	B	241	SER	0	-0.011	-0.009	23.109	-0.010	-0.010	0.000	0.000	0.000
169	B	242	SER	0	-0.034	-0.034	22.919	-0.005	-0.005	0.000	0.000	0.000
170	B	243	LEU	0	0.019	0.006	20.319	-0.012	-0.012	0.000	0.000	0.000
171	B	244	GLU	-1	-0.819	-0.864	13.792	-0.279	-0.279	0.000	0.000	0.000
172	B	245	PHE	0	0.043	-0.002	17.086	0.015	0.015	0.000	0.000	0.000
173	B	246	THR	0	-0.022	-0.048	14.384	0.014	0.014	0.000	0.000	0.000
174	B	247	GLU	-1	-0.829	-0.906	17.188	-0.196	-0.196	0.000	0.000	0.000
175	B	248	LEU	0	-0.035	-0.010	18.757	0.019	0.019	0.000	0.000	0.000
176	B	249	LEU	0	0.002	-0.015	18.943	0.014	0.014	0.000	0.000	0.000
177	B	250	THR	0	-0.023	-0.014	19.199	0.011	0.011	0.000	0.000	0.000
178	B	251	LEU	0	-0.043	-0.033	21.879	0.013	0.013	0.000	0.000	0.000
179	B	252	VAL	0	-0.030	0.006	24.660	0.010	0.010	0.000	0.000	0.000
180	B	253	ASN	0	0.025	0.007	22.306	0.011	0.011	0.000	0.000	0.000
181	B	254	ARG	1	0.973	0.998	25.173	0.100	0.100	0.000	0.000	0.000
182	B	255	LYS	1	0.906	0.953	27.929	0.078	0.078	0.000	0.000	0.000
183	B	256	VAL	0	-0.005	-0.013	29.781	0.005	0.005	0.000	0.000	0.000
184	B	257	GLU	-1	-0.993	-0.988	29.772	-0.061	-0.061	0.000	0.000	0.000
185	B	258	GLN	0	-0.058	-0.029	31.762	0.000	0.000	0.000	0.000	0.000
186	B	259	ARG	1	0.816	0.932	34.126	0.062	0.062	0.000	0.000	0.000
187	B	275	VAL	0	0.002	-0.013	27.029	0.001	0.001	0.000	0.000	0.000
188	B	276	PRO	0	-0.042	0.002	26.351	0.000	0.000	0.000	0.000	0.000
189	B	277	CYS	0	0.026	0.002	22.684	-0.006	-0.006	0.000	0.000	0.000
190	B	278	PHE	0	-0.010	0.000	15.932	0.001	0.001	0.000	0.000	0.000
191	B	279	ALA	0	0.027	0.015	17.541	-0.003	-0.003	0.000	0.000	0.000
192	B	280	SER	0	0.014	-0.004	12.211	0.003	0.003	0.000	0.000	0.000
193	B	281	MET	0	-0.017	0.013	11.751	0.000	0.000	0.000	0.000	0.000
194	B	282	LEU	0	-0.042	-0.016	10.827	-0.008	-0.008	0.000	0.000	0.000
195	B	283	THR	0	-0.021	-0.014	6.052	-0.036	-0.036	0.000	0.000	0.000
196	B	284	LYS	1	0.916	0.974	5.767	0.369	0.369	0.000	0.000	0.000
197	B	285	LYS	1	0.926	0.982	8.237	0.395	0.395	0.000	0.000	0.000
198	B	286	LEU	0	0.000	-0.005	11.251	0.005	0.005	0.000	0.000	0.000
199	B	287	HIS	0	-0.022	-0.010	14.582	-0.019	-0.019	0.000	0.000	0.000
200	B	288	PHE	0	-0.004	-0.010	17.757	-0.001	-0.001	0.000	0.000	0.000
201	B	289	PHE	0	-0.004	0.016	17.384	0.008	0.008	0.000	0.000	0.000
202	B	290	PRO	0	0.022	0.006	22.365	0.000	0.000	0.000	0.000	0.000
203	B	291	LYS	1	0.815	0.906	22.142	0.133	0.133	0.000	0.000	0.000
204	B	292	SER	0	0.010	0.016	25.105	0.007	0.007	0.000	0.000	0.000

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