FMO DATABASE

FMODB ID: QYR8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2532726.110898
FMO2-HF: Nuclear repulsion	2448326.245467
FMO2-HF: Total energy	-84399.865431
FMO2-MP2: Total energy	-84641.006165

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.
1.17	3.123	-0.021	-0.651	-1.28	0.001

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 : -0.031 / q_NPA : -0.032

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	0.045	0.038	3.805	-0.007	1.761	-0.020	-0.646	-1.102	0.001
4	A	34	ALA	0	-0.064	-0.078	5.684	0.408	0.408	0.000	0.000	0.000	0.000
5	A	35	GLU	-1	-0.904	-0.947	5.186	-0.408	-0.223	-0.001	-0.005	-0.178	0.000
6	A	36	LYS	1	0.939	0.965	7.895	0.416	0.416	0.000	0.000	0.000	0.000
7	A	37	TYR	0	-0.021	-0.042	10.831	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.822	0.885	12.609	0.188	0.188	0.000	0.000	0.000	0.000
9	A	39	MET	0	-0.034	-0.002	14.712	0.015	0.015	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.838	-0.894	17.960	-0.168	-0.168	0.000	0.000	0.000	0.000
11	A	41	HIS	0	-0.063	-0.019	18.016	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	42	ARG	1	0.915	0.955	21.904	0.081	0.081	0.000	0.000	0.000	0.000
13	A	43	ARG	1	0.853	0.906	25.048	0.088	0.088	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.868	0.934	21.684	0.122	0.122	0.000	0.000	0.000	0.000
15	A	45	GLY	0	0.013	-0.007	22.912	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	46	ILE	0	-0.031	-0.011	25.123	0.003	0.003	0.000	0.000	0.000	0.000
17	A	47	ALA	0	-0.001	-0.002	26.065	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	48	LEU	0	-0.006	-0.007	28.069	0.005	0.005	0.000	0.000	0.000	0.000
19	A	49	ILE	0	0.022	0.013	29.498	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	50	PHE	0	-0.006	-0.009	30.701	0.004	0.004	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.005	-0.016	34.244	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	52	HIS	0	0.013	0.010	35.909	0.003	0.003	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.927	-0.964	39.160	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.872	0.939	42.276	0.029	0.029	0.000	0.000	0.000	0.000
25	A	55	PHE	0	-0.024	-0.015	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	56	PHE	0	0.025	0.005	44.998	0.001	0.001	0.000	0.000	0.000	0.000
27	A	57	TRP	0	0.016	-0.008	47.266	0.000	0.000	0.000	0.000	0.000	0.000
28	A	58	HIS	0	0.003	0.005	49.776	0.000	0.000	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.035	0.001	42.662	0.000	0.000	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.057	-0.017	45.841	0.000	0.000	0.000	0.000	0.000	0.000
31	A	61	LEU	0	-0.018	0.002	41.235	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	62	PRO	0	-0.014	-0.005	43.465	0.000	0.000	0.000	0.000	0.000	0.000
33	A	63	GLU	-1	-0.824	-0.913	43.922	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.830	0.926	36.173	0.046	0.046	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.984	0.984	42.248	0.033	0.033	0.000	0.000	0.000	0.000
36	A	66	GLY	0	0.002	-0.007	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	67	THR	0	0.053	0.029	37.772	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	68	CYS	0	-0.010	-0.001	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	69	ALA	0	0.031	0.027	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.773	-0.872	34.917	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.841	0.905	35.010	0.043	0.043	0.000	0.000	0.000	0.000
42	A	72	ASP	-1	-0.836	-0.893	35.367	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	73	ASN	0	-0.049	-0.040	34.961	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.046	0.001	29.380	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	75	THR	0	-0.016	-0.028	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.919	0.972	33.278	0.053	0.053	0.000	0.000	0.000	0.000
47	A	77	ARG	1	0.910	0.963	29.721	0.067	0.067	0.000	0.000	0.000	0.000
48	A	78	PHE	0	0.063	0.021	24.678	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	79	SER	0	0.003	0.007	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	80	ASP	-1	-0.914	-0.941	30.842	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	81	LEU	0	-0.061	-0.015	24.960	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	82	GLY	0	-0.044	-0.030	26.168	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.061	-0.039	22.763	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	84	GLU	-1	-0.910	-0.951	28.358	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	85	VAL	0	-0.017	-0.015	30.354	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	86	LYS	1	0.929	0.973	32.065	0.063	0.063	0.000	0.000	0.000	0.000
57	A	87	CYS	0	-0.033	-0.011	33.526	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	88	PHE	0	0.030	0.007	34.119	0.002	0.002	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.016	0.016	37.555	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.759	-0.880	40.077	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	91	LEU	0	-0.048	0.000	36.976	0.001	0.001	0.000	0.000	0.000	0.000
62	A	92	LYS	1	1.008	0.996	40.206	0.028	0.028	0.000	0.000	0.000	0.000
63	A	93	ALA	0	0.009	-0.014	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	94	GLU	-1	-0.913	-0.957	37.915	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	95	GLU	-1	-0.859	-0.934	38.758	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	96	LEU	0	-0.009	-0.005	32.987	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.030	0.003	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	98	LEU	0	0.010	0.001	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.820	0.909	34.723	0.043	0.043	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.009	-0.003	28.072	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	101	HIS	0	0.015	0.001	29.789	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.836	-0.875	30.727	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	103	VAL	0	0.033	0.009	27.632	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	104	SER	0	-0.067	-0.028	26.152	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	105	THR	0	-0.074	-0.064	26.238	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	106	VAL	0	0.003	0.029	27.842	0.002	0.002	0.000	0.000	0.000	0.000
77	A	107	SER	0	0.011	0.001	26.017	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	108	HIS	1	0.858	0.907	22.393	0.090	0.090	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.058	0.027	21.492	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.831	-0.890	21.568	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	111	ALA	0	-0.019	-0.020	22.353	0.003	0.003	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.690	-0.838	19.216	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	113	CYS	0	-0.045	-0.012	18.064	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	114	PHE	0	-0.038	-0.021	19.912	0.012	0.012	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.041	0.038	21.696	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	116	CYS	0	-0.029	0.001	24.233	0.009	0.009	0.000	0.000	0.000	0.000
87	A	117	VAL	0	-0.020	-0.013	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	118	PHE	0	-0.007	-0.005	27.509	0.004	0.004	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.015	-0.003	31.133	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	120	SER	0	0.005	-0.016	33.997	0.003	0.003	0.000	0.000	0.000	0.000
91	A	121	HIS	0	0.008	-0.003	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.018	-0.017	33.782	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.844	-0.878	34.805	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	124	GLY	0	0.053	0.024	32.984	0.001	0.001	0.000	0.000	0.000	0.000
95	A	125	ASN	0	-0.001	-0.001	28.868	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.008	-0.013	30.303	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.035	-0.011	31.002	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	128	TYR	0	0.003	-0.002	33.581	0.002	0.002	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.018	0.011	37.064	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.034	0.004	38.414	0.002	0.002	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.795	-0.923	41.990	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.016	0.009	40.588	0.001	0.001	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.818	0.917	36.581	0.030	0.030	0.000	0.000	0.000	0.000
104	A	134	ILE	0	0.013	0.000	32.276	0.001	0.001	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.902	-0.942	30.302	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.016	-0.011	25.808	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	137	GLN	0	0.020	0.017	22.728	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	138	THR	0	-0.020	-0.010	26.159	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	139	LEU	0	0.013	0.012	28.099	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	140	THR	0	0.011	-0.010	22.414	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.015	-0.002	23.064	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	142	LEU	0	-0.008	0.000	23.786	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	PHE	0	0.001	-0.023	21.509	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	144	LYS	1	0.880	0.946	19.076	0.058	0.058	0.000	0.000	0.000	0.000
115	A	145	GLY	0	0.057	0.015	17.299	0.003	0.003	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.882	-0.931	18.239	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.842	0.938	20.992	0.071	0.071	0.000	0.000	0.000	0.000
118	A	148	CYS	0	-0.068	-0.028	21.634	0.001	0.001	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.100	0.050	19.823	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	150	SER	0	-0.012	-0.008	19.071	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	151	LEU	0	0.017	-0.012	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	152	VAL	0	-0.014	0.005	13.741	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	153	GLY	0	0.003	0.014	11.805	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.746	0.893	12.609	0.125	0.125	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.012	0.010	14.628	0.007	0.007	0.000	0.000	0.000	0.000
126	A	156	LYS	1	0.835	0.933	15.452	0.171	0.171	0.000	0.000	0.000	0.000
127	A	157	ILE	0	0.023	0.008	18.560	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	158	PHE	0	-0.002	-0.013	20.489	0.010	0.010	0.000	0.000	0.000	0.000
129	A	159	ILE	0	0.000	0.003	23.171	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	160	ILE	0	-0.008	-0.016	25.610	0.006	0.006	0.000	0.000	0.000	0.000
131	A	161	GLN	0	-0.022	0.003	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.009	-0.016	31.148	0.003	0.003	0.000	0.000	0.000	0.000
133	A	163	CYS	0	0.007	0.029	33.315	0.001	0.001	0.000	0.000	0.000	0.000
134	A	199	THR	0	0.058	0.032	23.991	0.005	0.005	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.032	-0.019	19.337	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	201	PRO	0	0.005	-0.015	16.535	0.005	0.005	0.000	0.000	0.000	0.000
137	A	202	ALA	0	0.019	0.013	18.376	0.002	0.002	0.000	0.000	0.000	0.000
138	A	203	GLY	0	0.004	-0.003	15.737	0.010	0.010	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.030	0.008	11.034	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.827	-0.894	10.840	-0.261	-0.261	0.000	0.000	0.000	0.000
141	A	206	PHE	0	-0.026	-0.002	13.100	0.019	0.019	0.000	0.000	0.000	0.000
142	A	207	LEU	0	-0.018	-0.010	15.249	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	208	MET	0	-0.036	-0.001	17.373	0.009	0.009	0.000	0.000	0.000	0.000
144	A	209	CYS	0	0.001	0.002	20.615	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	210	TYR	0	0.014	-0.002	22.201	0.008	0.008	0.000	0.000	0.000	0.000
146	A	211	SER	0	0.001	-0.017	25.992	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	212	VAL	0	-0.013	0.012	27.338	0.003	0.003	0.000	0.000	0.000	0.000
148	A	222	THR	0	0.042	0.010	41.761	0.000	0.000	0.000	0.000	0.000	0.000
149	A	223	VAL	0	0.011	-0.005	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	224	ASN	0	-0.020	-0.010	42.135	0.000	0.000	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.031	0.041	38.307	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	226	SER	0	-0.050	-0.048	34.916	0.000	0.000	0.000	0.000	0.000	0.000
153	A	227	TRP	0	0.024	-0.003	34.665	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	228	TYR	0	0.076	0.039	25.162	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	229	ILE	0	0.008	0.011	30.409	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	230	GLN	0	-0.033	-0.040	32.144	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.772	-0.883	30.818	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	232	LEU	0	-0.015	-0.009	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	233	CYS	0	-0.032	-0.013	28.440	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	234	GLU	-1	-0.967	-0.978	30.889	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	235	MET	0	-0.044	-0.029	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	236	LEU	0	-0.004	0.000	25.000	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	237	GLY	0	-0.022	-0.008	27.546	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	238	LYS	1	0.916	0.964	29.686	0.070	0.070	0.000	0.000	0.000	0.000
165	A	239	TYR	0	0.031	-0.002	24.736	0.002	0.002	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.036	0.036	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	241	SER	0	-0.007	-0.004	23.454	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	242	SER	0	-0.011	-0.026	23.093	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	243	LEU	0	-0.030	-0.025	20.524	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	244	GLU	-1	-0.767	-0.814	14.105	-0.241	-0.241	0.000	0.000	0.000	0.000
171	A	245	PHE	0	0.030	-0.010	17.475	0.013	0.013	0.000	0.000	0.000	0.000
172	A	246	THR	0	-0.035	-0.073	14.598	0.012	0.012	0.000	0.000	0.000	0.000
173	A	247	GLU	-1	-0.830	-0.903	17.369	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	248	LEU	0	-0.044	-0.020	18.918	0.017	0.017	0.000	0.000	0.000	0.000
175	A	249	LEU	0	0.004	-0.013	19.245	0.013	0.013	0.000	0.000	0.000	0.000
176	A	250	THR	0	-0.025	-0.014	19.421	0.010	0.010	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.042	-0.024	22.068	0.011	0.011	0.000	0.000	0.000	0.000
178	A	252	VAL	0	-0.023	0.006	25.054	0.009	0.009	0.000	0.000	0.000	0.000
179	A	253	ASN	0	0.033	0.015	22.683	0.009	0.009	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.968	0.993	25.288	0.091	0.091	0.000	0.000	0.000	0.000
181	A	255	LYS	1	0.900	0.948	28.062	0.071	0.071	0.000	0.000	0.000	0.000
182	A	256	VAL	0	-0.003	-0.013	30.127	0.005	0.005	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.961	-0.962	29.938	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.044	-0.018	31.920	0.002	0.002	0.000	0.000	0.000	0.000
185	A	259	ARG	1	0.788	0.891	34.249	0.057	0.057	0.000	0.000	0.000	0.000
186	A	260	ARG	1	0.948	0.988	35.842	0.045	0.045	0.000	0.000	0.000	0.000
187	A	274	GLN	0	0.010	0.003	33.062	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.026	-0.041	27.476	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	276	PRO	0	-0.003	0.014	26.721	0.000	0.000	0.000	0.000	0.000	0.000
190	A	277	CYS	0	0.017	-0.001	23.024	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	278	PHE	0	-0.022	-0.006	16.169	0.000	0.000	0.000	0.000	0.000	0.000
192	A	279	ALA	0	0.034	0.018	17.752	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	280	SER	0	0.005	-0.008	12.505	0.002	0.002	0.000	0.000	0.000	0.000
194	A	281	MET	0	-0.008	0.011	11.876	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	282	LEU	0	-0.035	-0.008	11.039	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	283	THR	0	-0.029	-0.024	6.277	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	284	LYS	1	0.910	0.972	6.087	0.369	0.369	0.000	0.000	0.000	0.000
198	A	285	LYS	1	0.882	0.983	8.561	0.506	0.506	0.000	0.000	0.000	0.000
199	A	286	LEU	0	-0.020	-0.013	11.605	0.004	0.004	0.000	0.000	0.000	0.000
200	A	287	HIS	0	-0.006	0.001	14.914	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	288	PHE	0	0.014	-0.013	18.111	0.000	0.000	0.000	0.000	0.000	0.000
202	A	289	PHE	0	-0.036	0.007	17.413	0.009	0.009	0.000	0.000	0.000	0.000
203	A	290	PRO	0	0.041	0.013	22.336	0.000	0.000	0.000	0.000	0.000	0.000
204	A	291	LYS	1	0.811	0.909	22.409	0.123	0.123	0.000	0.000	0.000	0.000
205	A	292	SER	0	0.009	0.016	25.004	0.009	0.009	0.000	0.000	0.000	0.000

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