FMO DATABASE

FMODB ID: 85LJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2515406.044305
FMO2-HF: Nuclear repulsion	2431436.369226
FMO2-HF: Total energy	-83969.675079
FMO2-MP2: Total energy	-84209.718596

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.
-2.529	0.134	-0.028	-0.828	-1.807	0.001

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 : -0.026 / q_NPA : -0.031

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	0.033	0.037	3.808	-1.542	0.713	-0.026	-0.812	-1.418	0.001
4	I	34	ALA	0	-0.059	-0.073	5.726	-0.316	-0.189	-0.001	-0.007	-0.119	0.000
5	I	35	GLU	-1	-0.925	-0.959	4.706	-0.201	0.080	-0.001	-0.009	-0.270	0.000
6	I	36	LYS	1	0.948	0.971	7.506	-0.293	-0.293	0.000	0.000	0.000	0.000
7	I	37	TYR	0	-0.013	-0.050	9.988	0.029	0.029	0.000	0.000	0.000	0.000
8	I	38	LYS	1	0.797	0.886	11.479	-0.193	-0.193	0.000	0.000	0.000	0.000
9	I	39	MET	0	-0.020	0.002	14.082	-0.036	-0.036	0.000	0.000	0.000	0.000
10	I	40	ASP	-1	-0.855	-0.919	17.287	0.182	0.182	0.000	0.000	0.000	0.000
11	I	41	HIS	0	-0.024	0.001	16.503	0.018	0.018	0.000	0.000	0.000	0.000
12	I	42	ARG	1	0.915	0.953	21.395	-0.053	-0.053	0.000	0.000	0.000	0.000
13	I	43	ARG	1	0.842	0.898	24.435	-0.030	-0.030	0.000	0.000	0.000	0.000
14	I	44	ARG	1	0.870	0.925	20.345	-0.016	-0.016	0.000	0.000	0.000	0.000
15	I	45	GLY	0	0.030	0.006	22.055	-0.006	-0.006	0.000	0.000	0.000	0.000
16	I	46	ILE	0	-0.015	-0.006	24.440	0.001	0.001	0.000	0.000	0.000	0.000
17	I	47	ALA	0	-0.004	0.000	25.277	-0.006	-0.006	0.000	0.000	0.000	0.000
18	I	48	LEU	0	0.005	-0.001	27.315	0.004	0.004	0.000	0.000	0.000	0.000
19	I	49	ILE	0	0.004	0.001	29.028	-0.006	-0.006	0.000	0.000	0.000	0.000
20	I	50	PHE	0	-0.003	-0.006	30.383	0.004	0.004	0.000	0.000	0.000	0.000
21	I	51	ASN	0	0.011	-0.003	33.952	-0.005	-0.005	0.000	0.000	0.000	0.000
22	I	52	HIS	0	0.008	0.013	36.215	0.002	0.002	0.000	0.000	0.000	0.000
23	I	53	GLU	-1	-0.923	-0.966	39.083	-0.021	-0.021	0.000	0.000	0.000	0.000
24	I	54	ARG	1	0.936	0.967	42.146	0.016	0.016	0.000	0.000	0.000	0.000
25	I	55	PHE	0	-0.030	-0.024	39.543	-0.001	-0.001	0.000	0.000	0.000	0.000
26	I	56	PHE	0	-0.021	0.000	45.144	0.001	0.001	0.000	0.000	0.000	0.000
27	I	57	TRP	0	0.075	0.010	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
28	I	58	HIS	0	-0.006	-0.005	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
29	I	59	LEU	0	-0.028	0.007	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
30	I	60	THR	0	-0.057	-0.018	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	61	LEU	0	-0.018	0.003	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
32	I	62	PRO	0	-0.015	-0.001	43.509	0.001	0.001	0.000	0.000	0.000	0.000
33	I	63	GLU	-1	-0.875	-0.950	43.990	-0.020	-0.020	0.000	0.000	0.000	0.000
34	I	64	ARG	1	0.826	0.920	36.056	0.034	0.034	0.000	0.000	0.000	0.000
35	I	65	ARG	1	0.978	0.978	42.071	0.021	0.021	0.000	0.000	0.000	0.000
36	I	66	GLY	0	0.012	0.000	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
37	I	67	THR	0	0.054	0.033	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
38	I	68	CYS	0	-0.010	-0.002	37.790	0.000	0.000	0.000	0.000	0.000	0.000
39	I	69	ALA	0	0.039	0.026	39.100	0.001	0.001	0.000	0.000	0.000	0.000
40	I	70	ASP	-1	-0.774	-0.862	34.578	-0.036	-0.036	0.000	0.000	0.000	0.000
41	I	71	ARG	1	0.831	0.908	34.424	0.016	0.016	0.000	0.000	0.000	0.000
42	I	72	ASP	-1	-0.831	-0.907	34.754	-0.014	-0.014	0.000	0.000	0.000	0.000
43	I	73	ASN	0	-0.035	-0.019	34.401	0.004	0.004	0.000	0.000	0.000	0.000
44	I	74	LEU	0	0.049	0.001	28.829	0.000	0.000	0.000	0.000	0.000	0.000
45	I	75	THR	0	0.012	-0.005	30.641	0.001	0.001	0.000	0.000	0.000	0.000
46	I	76	ARG	1	0.875	0.940	32.364	0.019	0.019	0.000	0.000	0.000	0.000
47	I	77	ARG	1	0.890	0.956	28.766	0.023	0.023	0.000	0.000	0.000	0.000
48	I	78	PHE	0	0.059	0.019	23.918	0.001	0.001	0.000	0.000	0.000	0.000
49	I	79	SER	0	0.015	0.011	27.835	0.004	0.004	0.000	0.000	0.000	0.000
50	I	80	ASP	-1	-0.923	-0.942	29.560	0.002	0.002	0.000	0.000	0.000	0.000
51	I	81	LEU	0	-0.064	-0.024	23.834	0.003	0.003	0.000	0.000	0.000	0.000
52	I	82	GLY	0	-0.030	-0.019	24.828	0.003	0.003	0.000	0.000	0.000	0.000
53	I	83	PHE	0	-0.054	-0.044	21.726	0.003	0.003	0.000	0.000	0.000	0.000
54	I	84	GLU	-1	-0.912	-0.950	27.248	0.011	0.011	0.000	0.000	0.000	0.000
55	I	85	VAL	0	-0.028	-0.018	29.451	-0.004	-0.004	0.000	0.000	0.000	0.000
56	I	86	LYS	1	0.925	0.969	31.276	0.002	0.002	0.000	0.000	0.000	0.000
57	I	87	CYS	0	-0.033	-0.010	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
58	I	88	PHE	0	0.016	0.000	33.570	0.003	0.003	0.000	0.000	0.000	0.000
59	I	89	ASN	0	0.029	0.020	37.195	-0.004	-0.004	0.000	0.000	0.000	0.000
60	I	90	ASP	-1	-0.795	-0.903	39.738	-0.019	-0.019	0.000	0.000	0.000	0.000
61	I	91	LEU	0	-0.049	0.004	36.686	0.001	0.001	0.000	0.000	0.000	0.000
62	I	92	LYS	1	0.994	0.978	40.038	0.011	0.011	0.000	0.000	0.000	0.000
63	I	93	ALA	0	0.010	-0.006	38.474	0.000	0.000	0.000	0.000	0.000	0.000
64	I	94	GLU	-1	-0.918	-0.956	38.022	-0.013	-0.013	0.000	0.000	0.000	0.000
65	I	95	GLU	-1	-0.865	-0.943	38.545	-0.012	-0.012	0.000	0.000	0.000	0.000
66	I	96	LEU	0	-0.011	-0.005	32.941	0.000	0.000	0.000	0.000	0.000	0.000
67	I	97	LEU	0	0.030	0.004	33.288	-0.001	-0.001	0.000	0.000	0.000	0.000
68	I	98	LEU	0	0.025	0.004	34.065	0.001	0.001	0.000	0.000	0.000	0.000
69	I	99	LYS	1	0.819	0.915	34.323	0.009	0.009	0.000	0.000	0.000	0.000
70	I	100	ILE	0	-0.023	-0.011	28.092	0.001	0.001	0.000	0.000	0.000	0.000
71	I	101	HIS	0	-0.002	-0.014	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
72	I	102	GLU	-1	-0.824	-0.879	30.867	-0.002	-0.002	0.000	0.000	0.000	0.000
73	I	103	VAL	0	-0.004	-0.015	27.366	0.002	0.002	0.000	0.000	0.000	0.000
74	I	104	SER	0	-0.086	-0.040	26.298	0.001	0.001	0.000	0.000	0.000	0.000
75	I	105	THR	0	-0.039	-0.016	26.317	0.002	0.002	0.000	0.000	0.000	0.000
76	I	106	VAL	0	-0.007	0.021	27.825	0.005	0.005	0.000	0.000	0.000	0.000
77	I	107	SER	0	-0.020	-0.017	26.156	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	108	HIS	0	0.011	-0.012	22.227	-0.001	-0.001	0.000	0.000	0.000	0.000
79	I	109	ALA	0	0.019	0.005	21.619	0.001	0.001	0.000	0.000	0.000	0.000
80	I	110	ASP	-1	-0.809	-0.867	21.458	0.051	0.051	0.000	0.000	0.000	0.000
81	I	111	ALA	0	-0.022	-0.020	22.122	0.002	0.002	0.000	0.000	0.000	0.000
82	I	112	ASP	-1	-0.714	-0.853	18.359	0.050	0.050	0.000	0.000	0.000	0.000
83	I	113	CYS	0	-0.063	-0.017	17.340	-0.015	-0.015	0.000	0.000	0.000	0.000
84	I	114	PHE	0	0.017	0.006	19.169	0.013	0.013	0.000	0.000	0.000	0.000
85	I	115	VAL	0	0.006	0.017	21.040	-0.013	-0.013	0.000	0.000	0.000	0.000
86	I	116	CYS	0	-0.033	-0.003	23.619	0.010	0.010	0.000	0.000	0.000	0.000
87	I	117	VAL	0	-0.010	-0.010	25.869	-0.007	-0.007	0.000	0.000	0.000	0.000
88	I	118	PHE	0	-0.005	-0.005	27.446	0.005	0.005	0.000	0.000	0.000	0.000
89	I	119	LEU	0	-0.020	-0.013	31.089	-0.004	-0.004	0.000	0.000	0.000	0.000
90	I	120	SER	0	0.023	-0.011	33.954	0.004	0.004	0.000	0.000	0.000	0.000
91	I	121	HIS	0	0.000	-0.002	35.653	-0.005	-0.005	0.000	0.000	0.000	0.000
92	I	122	GLY	0	0.020	-0.013	34.063	0.000	0.000	0.000	0.000	0.000	0.000
93	I	123	GLU	-1	-0.836	-0.885	35.095	-0.038	-0.038	0.000	0.000	0.000	0.000
94	I	124	GLY	0	0.018	0.003	33.339	0.001	0.001	0.000	0.000	0.000	0.000
95	I	125	ASN	0	-0.002	0.005	29.769	-0.002	-0.002	0.000	0.000	0.000	0.000
96	I	126	HIS	0	-0.007	-0.015	30.845	0.002	0.002	0.000	0.000	0.000	0.000
97	I	127	ILE	0	-0.008	0.007	31.480	-0.002	-0.002	0.000	0.000	0.000	0.000
98	I	128	TYR	0	-0.026	-0.018	33.984	0.003	0.003	0.000	0.000	0.000	0.000
99	I	129	ALA	0	-0.015	0.007	37.292	0.000	0.000	0.000	0.000	0.000	0.000
100	I	130	TYR	0	0.004	0.004	38.613	0.000	0.000	0.000	0.000	0.000	0.000
101	I	131	ASP	-1	-0.796	-0.924	42.170	-0.020	-0.020	0.000	0.000	0.000	0.000
102	I	132	ALA	0	0.010	0.008	40.979	0.000	0.000	0.000	0.000	0.000	0.000
103	I	133	LYS	1	0.871	0.958	37.174	0.036	0.036	0.000	0.000	0.000	0.000
104	I	134	ILE	0	0.015	0.002	32.602	0.002	0.002	0.000	0.000	0.000	0.000
105	I	135	GLU	-1	-0.914	-0.952	30.933	-0.048	-0.048	0.000	0.000	0.000	0.000
106	I	136	ILE	0	0.028	0.002	26.309	0.001	0.001	0.000	0.000	0.000	0.000
107	I	137	GLN	0	0.009	0.006	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	138	THR	0	-0.045	-0.025	26.630	0.001	0.001	0.000	0.000	0.000	0.000
109	I	139	LEU	0	0.015	0.015	28.280	0.003	0.003	0.000	0.000	0.000	0.000
110	I	140	THR	0	0.021	-0.002	22.700	0.002	0.002	0.000	0.000	0.000	0.000
111	I	141	GLY	0	0.003	-0.005	23.192	-0.003	-0.003	0.000	0.000	0.000	0.000
112	I	142	LEU	0	-0.056	-0.028	24.230	0.003	0.003	0.000	0.000	0.000	0.000
113	I	143	PHE	0	0.034	0.001	21.508	0.005	0.005	0.000	0.000	0.000	0.000
114	I	144	LYS	1	0.912	0.973	19.333	0.064	0.064	0.000	0.000	0.000	0.000
115	I	145	GLY	0	0.049	0.011	18.030	0.009	0.009	0.000	0.000	0.000	0.000
116	I	146	ASP	-1	-0.917	-0.962	18.911	-0.032	-0.032	0.000	0.000	0.000	0.000
117	I	147	LYS	1	0.884	0.940	21.898	0.034	0.034	0.000	0.000	0.000	0.000
118	I	148	CYS	0	-0.001	0.026	21.943	0.005	0.005	0.000	0.000	0.000	0.000
119	I	149	HIS	0	0.033	0.016	20.533	-0.001	-0.001	0.000	0.000	0.000	0.000
120	I	150	SER	0	-0.009	-0.008	19.575	0.000	0.000	0.000	0.000	0.000	0.000
121	I	151	LEU	0	0.049	0.013	18.782	0.004	0.004	0.000	0.000	0.000	0.000
122	I	152	VAL	0	-0.038	-0.011	14.384	-0.024	-0.024	0.000	0.000	0.000	0.000
123	I	153	GLY	0	-0.008	0.006	11.902	0.022	0.022	0.000	0.000	0.000	0.000
124	I	154	LYS	1	0.765	0.899	12.320	-0.036	-0.036	0.000	0.000	0.000	0.000
125	I	155	PRO	0	-0.010	-0.003	13.571	-0.014	-0.014	0.000	0.000	0.000	0.000
126	I	156	LYS	1	0.870	0.956	15.371	0.130	0.130	0.000	0.000	0.000	0.000
127	I	157	ILE	0	0.004	0.005	17.872	-0.017	-0.017	0.000	0.000	0.000	0.000
128	I	158	PHE	0	0.017	-0.004	20.168	0.015	0.015	0.000	0.000	0.000	0.000
129	I	159	ILE	0	-0.003	0.002	23.075	-0.009	-0.009	0.000	0.000	0.000	0.000
130	I	160	ILE	0	0.006	-0.006	25.509	0.008	0.008	0.000	0.000	0.000	0.000
131	I	161	GLN	0	-0.010	0.046	28.140	-0.007	-0.007	0.000	0.000	0.000	0.000
132	I	162	ALA	0	0.021	-0.012	31.092	0.004	0.004	0.000	0.000	0.000	0.000
133	I	163	CYS	0	-0.002	0.025	33.361	-0.002	-0.002	0.000	0.000	0.000	0.000
134	I	198	TYR	0	0.021	0.000	25.758	0.002	0.002	0.000	0.000	0.000	0.000
135	I	199	THR	0	-0.003	-0.004	24.415	0.002	0.002	0.000	0.000	0.000	0.000
136	I	200	LEU	0	-0.004	0.015	19.635	-0.005	-0.005	0.000	0.000	0.000	0.000
137	I	201	PRO	0	0.020	-0.010	16.825	0.012	0.012	0.000	0.000	0.000	0.000
138	I	202	ALA	0	0.027	0.014	19.102	-0.002	-0.002	0.000	0.000	0.000	0.000
139	I	203	GLY	0	-0.011	-0.015	16.506	0.011	0.011	0.000	0.000	0.000	0.000
140	I	204	ALA	0	0.028	0.006	11.276	-0.011	-0.011	0.000	0.000	0.000	0.000
141	I	205	ASP	-1	-0.817	-0.871	10.522	-0.268	-0.268	0.000	0.000	0.000	0.000
142	I	206	PHE	0	-0.005	0.006	12.967	0.038	0.038	0.000	0.000	0.000	0.000
143	I	207	LEU	0	-0.031	-0.019	15.407	-0.030	-0.030	0.000	0.000	0.000	0.000
144	I	208	MET	0	-0.021	0.009	17.443	0.022	0.022	0.000	0.000	0.000	0.000
145	I	209	CYS	0	-0.015	-0.005	20.512	-0.012	-0.012	0.000	0.000	0.000	0.000
146	I	210	TYR	0	-0.002	-0.018	22.232	0.014	0.014	0.000	0.000	0.000	0.000
147	I	211	SER	0	-0.034	-0.072	25.778	-0.003	-0.003	0.000	0.000	0.000	0.000
148	I	212	VAL	0	0.006	0.017	27.271	0.002	0.002	0.000	0.000	0.000	0.000
149	I	222	THR	0	0.041	0.011	41.244	0.001	0.001	0.000	0.000	0.000	0.000
150	I	223	VAL	0	0.016	-0.005	41.665	0.000	0.000	0.000	0.000	0.000	0.000
151	I	224	ASN	0	-0.020	-0.011	41.507	0.002	0.002	0.000	0.000	0.000	0.000
152	I	225	GLY	0	0.040	0.048	37.801	0.000	0.000	0.000	0.000	0.000	0.000
153	I	226	SER	0	-0.059	-0.068	34.579	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	227	TRP	0	0.033	0.002	33.957	0.000	0.000	0.000	0.000	0.000	0.000
155	I	228	TYR	0	0.069	0.035	24.727	0.002	0.002	0.000	0.000	0.000	0.000
156	I	229	ILE	0	0.016	0.017	29.990	-0.002	-0.002	0.000	0.000	0.000	0.000
157	I	230	GLN	0	-0.026	-0.041	31.585	0.000	0.000	0.000	0.000	0.000	0.000
158	I	231	ASP	-1	-0.786	-0.891	29.966	-0.048	-0.048	0.000	0.000	0.000	0.000
159	I	232	LEU	0	-0.002	-0.003	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
160	I	233	CYS	0	-0.032	-0.012	27.789	0.002	0.002	0.000	0.000	0.000	0.000
161	I	234	GLU	-1	-0.965	-0.974	30.193	-0.032	-0.032	0.000	0.000	0.000	0.000
162	I	235	MET	0	-0.046	-0.027	25.754	0.002	0.002	0.000	0.000	0.000	0.000
163	I	236	LEU	0	-0.001	-0.004	24.208	0.002	0.002	0.000	0.000	0.000	0.000
164	I	237	GLY	0	-0.030	-0.015	26.716	0.005	0.005	0.000	0.000	0.000	0.000
165	I	238	LYS	1	0.914	0.968	28.737	0.034	0.034	0.000	0.000	0.000	0.000
166	I	239	TYR	0	0.037	-0.001	23.815	0.004	0.004	0.000	0.000	0.000	0.000
167	I	240	GLY	0	0.044	0.036	23.243	-0.002	-0.002	0.000	0.000	0.000	0.000
168	I	241	SER	0	-0.011	-0.003	22.209	-0.002	-0.002	0.000	0.000	0.000	0.000
169	I	242	SER	0	-0.034	-0.034	21.989	0.010	0.010	0.000	0.000	0.000	0.000
170	I	243	LEU	0	-0.021	-0.022	19.658	0.005	0.005	0.000	0.000	0.000	0.000
171	I	244	GLU	-1	-0.767	-0.823	13.245	-0.208	-0.208	0.000	0.000	0.000	0.000
172	I	245	PHE	0	0.029	-0.012	16.549	-0.005	-0.005	0.000	0.000	0.000	0.000
173	I	246	THR	0	-0.035	-0.058	14.003	-0.004	-0.004	0.000	0.000	0.000	0.000
174	I	247	GLU	-1	-0.833	-0.912	16.615	-0.113	-0.113	0.000	0.000	0.000	0.000
175	I	248	LEU	0	-0.046	-0.018	18.076	0.013	0.013	0.000	0.000	0.000	0.000
176	I	249	LEU	0	0.011	-0.010	18.706	0.008	0.008	0.000	0.000	0.000	0.000
177	I	250	THR	0	-0.027	-0.011	18.505	0.001	0.001	0.000	0.000	0.000	0.000
178	I	251	LEU	0	-0.051	-0.030	21.190	0.007	0.007	0.000	0.000	0.000	0.000
179	I	252	VAL	0	-0.025	0.000	24.132	0.007	0.007	0.000	0.000	0.000	0.000
180	I	253	ASN	0	0.033	0.015	21.983	0.011	0.011	0.000	0.000	0.000	0.000
181	I	254	ARG	1	0.961	0.997	24.599	0.088	0.088	0.000	0.000	0.000	0.000
182	I	255	LYS	1	0.902	0.946	27.341	0.052	0.052	0.000	0.000	0.000	0.000
183	I	256	VAL	0	0.001	-0.010	29.308	0.004	0.004	0.000	0.000	0.000	0.000
184	I	257	GLU	-1	-0.994	-0.986	29.193	-0.076	-0.076	0.000	0.000	0.000	0.000
185	I	258	GLN	0	-0.054	-0.026	31.155	0.002	0.002	0.000	0.000	0.000	0.000
186	I	259	ARG	1	0.808	0.926	33.548	0.047	0.047	0.000	0.000	0.000	0.000
187	I	275	VAL	0	-0.001	-0.017	26.582	0.002	0.002	0.000	0.000	0.000	0.000
188	I	276	PRO	0	-0.045	-0.001	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
189	I	277	CYS	0	0.011	-0.011	22.797	-0.011	-0.011	0.000	0.000	0.000	0.000
190	I	278	PHE	0	-0.009	0.002	15.571	0.006	0.006	0.000	0.000	0.000	0.000
191	I	279	ALA	0	0.024	0.014	17.542	-0.011	-0.011	0.000	0.000	0.000	0.000
192	I	280	SER	0	0.013	-0.004	12.315	0.014	0.014	0.000	0.000	0.000	0.000
193	I	281	MET	0	-0.019	0.002	12.270	-0.011	-0.011	0.000	0.000	0.000	0.000
194	I	282	LEU	0	-0.034	-0.007	10.903	-0.003	-0.003	0.000	0.000	0.000	0.000
195	I	283	THR	0	-0.032	-0.021	5.941	-0.063	-0.063	0.000	0.000	0.000	0.000
196	I	284	LYS	1	0.909	0.971	5.388	-0.132	-0.132	0.000	0.000	0.000	0.000
197	I	285	LYS	1	0.877	0.975	7.510	0.327	0.327	0.000	0.000	0.000	0.000
198	I	286	LEU	0	-0.017	-0.016	10.483	0.051	0.051	0.000	0.000	0.000	0.000
199	I	287	HIS	0	-0.014	-0.004	13.787	-0.007	-0.007	0.000	0.000	0.000	0.000
200	I	288	PHE	0	0.004	-0.010	16.772	0.009	0.009	0.000	0.000	0.000	0.000
201	I	289	PHE	0	-0.014	0.010	16.921	0.004	0.004	0.000	0.000	0.000	0.000
202	I	290	PRO	0	0.025	0.014	21.415	0.001	0.001	0.000	0.000	0.000	0.000
203	I	291	LYS	1	0.799	0.899	21.409	-0.051	-0.051	0.000	0.000	0.000	0.000
204	I	292	SER	0	0.009	0.015	24.802	-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)