FMO DATABASE

FMODB ID: K9YR3

Calculation Name: 3V6M-A-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: 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:

Apendix: None

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
Remarks

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	-2533960.610068
FMO2-HF: Nuclear repulsion	2449559.628287
FMO2-HF: Total energy	-84400.981781
FMO2-MP2: Total energy	-84642.169108

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(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.
2.32	4.649	-0.026	-0.998	-1.305	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 : -0.005 / q_NPA : -0.002

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	0.032	0.025	3.805	-0.070	2.259	-0.026	-0.998	-1.305	0.004
4	A	34	ALA	0	-0.054	-0.033	5.540	0.672	0.672	0.000	0.000	0.000	0.000
5	A	35	GLU	-1	-0.816	-0.886	5.742	1.028	1.028	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.861	0.929	7.885	0.479	0.479	0.000	0.000	0.000	0.000
7	A	37	TYR	0	-0.009	-0.039	10.724	0.075	0.075	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.828	0.900	12.656	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	39	MET	0	-0.034	-0.006	14.697	0.010	0.010	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.839	-0.902	17.465	0.014	0.014	0.000	0.000	0.000	0.000
11	A	41	HIS	0	-0.030	-0.005	17.928	0.021	0.021	0.000	0.000	0.000	0.000
12	A	42	ARG	1	0.892	0.926	21.886	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	43	ARG	1	0.852	0.919	25.004	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.877	0.935	21.781	0.080	0.080	0.000	0.000	0.000	0.000
15	A	45	GLY	0	0.013	-0.006	22.911	0.002	0.002	0.000	0.000	0.000	0.000
16	A	46	ILE	0	-0.043	-0.018	25.108	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.007	0.003	25.905	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	48	LEU	0	-0.003	-0.009	27.844	0.003	0.003	0.000	0.000	0.000	0.000
19	A	49	ILE	0	0.017	0.010	29.300	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	50	PHE	0	0.002	-0.004	30.340	0.004	0.004	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.015	-0.011	34.058	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	52	HIS	0	0.013	0.007	35.760	0.004	0.004	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.842	-0.906	39.016	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.864	0.924	42.149	0.020	0.020	0.000	0.000	0.000	0.000
25	A	55	PHE	0	-0.009	-0.008	39.462	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	PHE	0	0.029	0.006	44.857	0.001	0.001	0.000	0.000	0.000	0.000
27	A	57	TRP	0	0.016	-0.008	47.111	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	58	HIS	0	0.000	0.001	49.509	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.026	0.003	42.486	0.000	0.000	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.067	-0.024	45.741	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	61	LEU	0	-0.009	0.008	41.037	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	62	PRO	0	-0.015	-0.004	43.448	0.001	0.001	0.000	0.000	0.000	0.000
33	A	63	GLU	-1	-0.821	-0.902	43.837	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.810	0.916	35.823	0.041	0.041	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.990	0.988	42.167	0.036	0.036	0.000	0.000	0.000	0.000
36	A	66	GLY	0	-0.003	-0.010	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	67	THR	0	0.029	0.018	37.710	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	68	CYS	0	-0.044	-0.029	38.010	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	69	ALA	0	0.018	0.015	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.776	-0.865	34.901	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.812	0.876	34.906	0.032	0.032	0.000	0.000	0.000	0.000
42	A	72	ASP	-1	-0.823	-0.878	35.228	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	73	ASN	0	-0.023	-0.018	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.034	0.002	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	75	THR	0	-0.004	-0.017	31.379	0.000	0.000	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.881	0.957	33.120	0.057	0.057	0.000	0.000	0.000	0.000
47	A	77	ARG	1	0.885	0.961	29.644	0.080	0.080	0.000	0.000	0.000	0.000
48	A	78	PHE	0	0.043	0.012	24.432	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	79	SER	0	-0.008	-0.011	28.775	0.003	0.003	0.000	0.000	0.000	0.000
50	A	80	ASP	-1	-0.872	-0.924	30.664	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	81	LEU	0	-0.049	-0.009	25.016	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	82	GLY	0	-0.045	-0.031	25.989	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.049	-0.035	22.485	0.007	0.007	0.000	0.000	0.000	0.000
54	A	84	GLU	-1	-0.861	-0.918	28.248	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	85	VAL	0	-0.007	-0.014	30.264	0.001	0.001	0.000	0.000	0.000	0.000
56	A	86	LYS	1	0.860	0.936	31.851	0.010	0.010	0.000	0.000	0.000	0.000
57	A	87	CYS	0	-0.026	-0.008	33.303	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	88	PHE	0	0.030	0.007	34.237	0.004	0.004	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.012	0.011	37.362	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.773	-0.887	39.886	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	91	LEU	0	-0.040	0.008	36.553	0.002	0.002	0.000	0.000	0.000	0.000
62	A	92	LYS	1	1.023	0.997	40.008	0.005	0.005	0.000	0.000	0.000	0.000
63	A	93	ALA	0	0.001	-0.018	38.102	0.001	0.001	0.000	0.000	0.000	0.000
64	A	94	GLU	-1	-0.921	-0.957	37.680	0.003	0.003	0.000	0.000	0.000	0.000
65	A	95	GLU	-1	-0.847	-0.923	38.542	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	96	LEU	0	-0.015	-0.010	32.754	0.000	0.000	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.014	0.002	33.046	0.001	0.001	0.000	0.000	0.000	0.000
68	A	98	LEU	0	0.003	0.000	33.863	0.003	0.003	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.837	0.904	34.589	0.001	0.001	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.013	-0.005	27.845	0.001	0.001	0.000	0.000	0.000	0.000
71	A	101	HIS	0	0.022	0.006	29.733	0.004	0.004	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.818	-0.856	30.632	0.011	0.011	0.000	0.000	0.000	0.000
73	A	103	VAL	0	0.025	0.003	27.679	0.004	0.004	0.000	0.000	0.000	0.000
74	A	104	SER	0	-0.074	-0.033	26.110	0.005	0.005	0.000	0.000	0.000	0.000
75	A	105	THR	0	-0.067	-0.055	26.128	0.007	0.007	0.000	0.000	0.000	0.000
76	A	106	VAL	0	0.000	0.028	27.778	0.004	0.004	0.000	0.000	0.000	0.000
77	A	107	SER	0	0.000	0.000	25.876	0.006	0.006	0.000	0.000	0.000	0.000
78	A	108	HIS	1	0.881	0.908	22.268	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.060	0.032	21.353	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.839	-0.892	21.436	0.041	0.041	0.000	0.000	0.000	0.000
81	A	111	ALA	0	0.003	-0.003	22.234	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.706	-0.832	19.194	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	113	CYS	0	-0.052	-0.008	18.044	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	114	PHE	0	-0.035	-0.017	19.910	0.008	0.008	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.033	0.031	21.469	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	116	CYS	0	-0.030	0.005	24.023	0.011	0.011	0.000	0.000	0.000	0.000
87	A	117	VAL	0	-0.009	-0.014	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	118	PHE	0	0.003	0.001	27.616	0.007	0.007	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.017	-0.004	30.988	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	120	SER	0	0.014	-0.018	33.880	0.004	0.004	0.000	0.000	0.000	0.000
91	A	121	HIS	0	0.017	0.002	35.612	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.021	-0.014	33.703	0.002	0.002	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.835	-0.880	34.722	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	124	GLY	0	0.061	0.036	32.939	0.003	0.003	0.000	0.000	0.000	0.000
95	A	125	ASN	0	-0.037	-0.015	28.593	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.008	-0.023	30.214	0.006	0.006	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.044	-0.015	31.212	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	128	TYR	0	0.015	-0.001	33.449	0.005	0.005	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.027	0.011	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.040	0.005	38.240	0.000	0.000	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.804	-0.931	41.789	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.012	0.014	40.288	0.001	0.001	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.803	0.914	36.447	0.018	0.018	0.000	0.000	0.000	0.000
104	A	134	ILE	0	0.007	-0.003	32.294	0.003	0.003	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.873	-0.925	30.169	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.021	-0.007	25.834	0.003	0.003	0.000	0.000	0.000	0.000
107	A	137	GLN	0	0.035	0.025	22.384	0.004	0.004	0.000	0.000	0.000	0.000
108	A	138	THR	0	-0.036	-0.025	25.948	0.005	0.005	0.000	0.000	0.000	0.000
109	A	139	LEU	0	0.005	0.011	27.964	0.004	0.004	0.000	0.000	0.000	0.000
110	A	140	THR	0	0.008	-0.008	22.220	0.002	0.002	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.023	-0.001	22.814	0.004	0.004	0.000	0.000	0.000	0.000
112	A	142	LEU	0	-0.008	-0.001	23.684	0.010	0.010	0.000	0.000	0.000	0.000
113	A	143	PHE	0	0.010	-0.014	21.544	0.007	0.007	0.000	0.000	0.000	0.000
114	A	144	LYS	1	0.872	0.942	19.003	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	145	GLY	0	0.062	0.017	17.153	0.006	0.006	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.876	-0.928	18.098	0.068	0.068	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.835	0.921	20.823	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	148	CYS	0	-0.081	-0.028	21.495	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.091	0.043	19.634	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	150	SER	0	-0.027	-0.013	18.898	0.005	0.005	0.000	0.000	0.000	0.000
121	A	151	LEU	0	0.015	-0.007	18.707	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	152	VAL	0	0.000	0.012	13.739	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	153	GLY	0	-0.001	0.011	11.708	0.021	0.021	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.777	0.913	12.507	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.005	0.005	14.366	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	156	LYS	1	0.815	0.922	15.176	0.017	0.017	0.000	0.000	0.000	0.000
127	A	157	ILE	0	0.012	0.000	18.256	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	158	PHE	0	0.002	-0.007	20.315	0.012	0.012	0.000	0.000	0.000	0.000
129	A	159	ILE	0	-0.003	-0.001	23.057	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	160	ILE	0	-0.014	-0.016	25.501	0.010	0.010	0.000	0.000	0.000	0.000
131	A	161	GLN	0	-0.017	0.000	27.993	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.012	-0.016	31.081	0.005	0.005	0.000	0.000	0.000	0.000
133	A	163	CYS	0	0.017	0.032	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	199	THR	0	0.073	0.039	23.780	0.005	0.005	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.044	-0.020	19.309	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	201	PRO	0	0.010	-0.016	16.409	0.013	0.013	0.000	0.000	0.000	0.000
137	A	202	ALA	0	0.015	0.015	18.235	0.005	0.005	0.000	0.000	0.000	0.000
138	A	203	GLY	0	0.004	-0.003	15.539	0.017	0.017	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.024	0.007	10.780	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.824	-0.891	10.686	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	206	PHE	0	-0.030	-0.002	12.863	0.011	0.011	0.000	0.000	0.000	0.000
142	A	207	LEU	0	-0.021	-0.009	15.114	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	208	MET	0	-0.031	0.004	17.256	0.018	0.018	0.000	0.000	0.000	0.000
144	A	209	CYS	0	0.001	0.001	20.528	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	210	TYR	0	0.018	-0.004	22.488	0.015	0.015	0.000	0.000	0.000	0.000
146	A	211	SER	0	0.000	-0.021	25.967	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	212	VAL	0	-0.009	0.003	27.473	0.000	0.000	0.000	0.000	0.000	0.000
148	A	222	THR	0	0.068	0.020	41.757	0.001	0.001	0.000	0.000	0.000	0.000
149	A	223	VAL	0	-0.033	-0.022	42.088	0.000	0.000	0.000	0.000	0.000	0.000
150	A	224	ASN	0	-0.012	-0.007	42.065	0.003	0.003	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.035	0.035	38.269	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	226	SER	0	-0.051	-0.053	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	227	TRP	0	0.017	-0.011	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	228	TYR	0	0.089	0.046	25.209	0.000	0.000	0.000	0.000	0.000	0.000
155	A	229	ILE	0	0.019	0.018	30.227	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	230	GLN	0	-0.004	-0.005	32.107	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.752	-0.867	30.577	-0.102	-0.102	0.000	0.000	0.000	0.000
158	A	232	LEU	0	-0.001	-0.001	25.181	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	233	CYS	0	-0.030	-0.017	28.414	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	234	GLU	-1	-0.839	-0.895	30.846	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	235	MET	0	-0.025	-0.014	26.495	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	236	LEU	0	0.005	0.005	24.711	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	237	GLY	0	-0.013	-0.013	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	238	LYS	1	0.830	0.913	29.450	0.115	0.115	0.000	0.000	0.000	0.000
165	A	239	TYR	0	0.036	-0.004	24.546	0.000	0.000	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.028	0.032	24.088	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	241	SER	0	-0.026	-0.010	23.383	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	242	SER	0	0.005	-0.018	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	243	LEU	0	-0.018	-0.016	20.355	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	244	GLU	-1	-0.789	-0.853	13.855	-0.323	-0.323	0.000	0.000	0.000	0.000
171	A	245	PHE	0	0.038	-0.006	17.412	0.011	0.011	0.000	0.000	0.000	0.000
172	A	246	THR	0	-0.018	-0.045	14.498	0.010	0.010	0.000	0.000	0.000	0.000
173	A	247	GLU	-1	-0.833	-0.902	17.234	-0.330	-0.330	0.000	0.000	0.000	0.000
174	A	248	LEU	0	-0.043	-0.016	18.757	0.021	0.021	0.000	0.000	0.000	0.000
175	A	249	LEU	0	0.009	-0.007	19.160	0.018	0.018	0.000	0.000	0.000	0.000
176	A	250	THR	0	-0.036	-0.022	19.289	0.011	0.011	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.027	-0.019	21.932	0.013	0.013	0.000	0.000	0.000	0.000
178	A	252	VAL	0	-0.028	0.004	24.899	0.014	0.014	0.000	0.000	0.000	0.000
179	A	253	ASN	0	0.025	0.007	22.422	0.020	0.020	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.974	0.996	25.092	0.184	0.184	0.000	0.000	0.000	0.000
181	A	255	LYS	1	0.775	0.867	27.969	0.119	0.119	0.000	0.000	0.000	0.000
182	A	256	VAL	0	-0.022	-0.022	30.025	0.008	0.008	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.954	-0.962	29.936	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.026	-0.013	31.825	0.001	0.001	0.000	0.000	0.000	0.000
185	A	259	ARG	1	0.769	0.877	34.166	0.090	0.090	0.000	0.000	0.000	0.000
186	A	260	ARG	1	0.948	0.996	35.292	0.097	0.097	0.000	0.000	0.000	0.000
187	A	274	GLN	0	0.004	-0.003	33.197	0.001	0.001	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.027	-0.036	27.367	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	276	PRO	0	-0.012	0.025	26.792	0.002	0.002	0.000	0.000	0.000	0.000
190	A	277	CYS	0	0.019	-0.007	22.920	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	278	PHE	0	-0.024	-0.005	16.403	0.010	0.010	0.000	0.000	0.000	0.000
192	A	279	ALA	0	0.032	0.019	17.771	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	280	SER	0	0.011	-0.010	12.714	0.026	0.026	0.000	0.000	0.000	0.000
194	A	281	MET	0	-0.003	0.012	11.787	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	282	LEU	0	-0.044	-0.010	10.906	0.025	0.025	0.000	0.000	0.000	0.000
196	A	283	THR	0	-0.023	-0.023	6.101	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	284	LYS	1	0.812	0.903	5.936	-0.411	-0.411	0.000	0.000	0.000	0.000
198	A	285	LYS	1	0.885	0.941	8.429	0.893	0.893	0.000	0.000	0.000	0.000
199	A	286	LEU	0	-0.014	-0.016	11.551	0.064	0.064	0.000	0.000	0.000	0.000
200	A	287	HIS	0	0.042	0.026	14.808	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	288	PHE	0	0.011	-0.015	18.013	0.024	0.024	0.000	0.000	0.000	0.000
202	A	289	PHE	0	-0.020	0.011	17.056	0.012	0.012	0.000	0.000	0.000	0.000
203	A	290	PRO	0	0.033	0.010	22.321	0.013	0.013	0.000	0.000	0.000	0.000
204	A	291	LYS	1	0.788	0.886	22.138	0.028	0.028	0.000	0.000	0.000	0.000
205	A	292	SER	0	0.004	0.012	24.989	0.001	0.001	0.000	0.000	0.000	0.000

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