FMO DATABASE

FMODB ID: 943Y2

Calculation Name: 3V6M-F-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: F

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2497320.884712
FMO2-HF: Nuclear repulsion	2413825.024193
FMO2-HF: Total energy	-83495.860519
FMO2-MP2: Total energy	-83734.351131

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(F:32:ASP)

Summations of interaction energy for fragment #1(F:32:ASP)

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.
-132.518	-125.67	10.815	-8.674	-8.991	0.094

Interaction energy analysis for fragmet #1(F:32:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.923

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	F	34	ALA	0	-0.039	-0.026	1.876	-36.434	-33.110	9.473	-6.972	-5.826	0.080
4	F	35	GLU	-1	-0.825	-0.889	2.475	29.244	32.290	1.284	-1.495	-2.836	0.011
5	F	36	LYS	1	0.862	0.929	3.694	-49.888	-49.410	0.058	-0.207	-0.329	0.003
6	F	37	TYR	0	-0.001	-0.029	7.097	0.136	0.136	0.000	0.000	0.000	0.000
7	F	38	LYS	1	0.829	0.891	9.493	-24.107	-24.107	0.000	0.000	0.000	0.000
8	F	39	MET	0	-0.030	-0.011	11.557	-1.785	-1.785	0.000	0.000	0.000	0.000
9	F	40	ASP	-1	-0.821	-0.879	13.914	20.668	20.668	0.000	0.000	0.000	0.000
10	F	41	HIS	0	-0.036	-0.008	15.426	-1.009	-1.009	0.000	0.000	0.000	0.000
11	F	42	ARG	1	0.876	0.922	18.770	-11.993	-11.993	0.000	0.000	0.000	0.000
12	F	43	ARG	1	0.865	0.930	22.326	-12.177	-12.177	0.000	0.000	0.000	0.000
13	F	44	ARG	1	0.855	0.927	16.966	-15.965	-15.965	0.000	0.000	0.000	0.000
14	F	45	GLY	0	0.050	0.008	21.006	0.494	0.494	0.000	0.000	0.000	0.000
15	F	46	ILE	0	-0.051	-0.021	23.685	-0.281	-0.281	0.000	0.000	0.000	0.000
16	F	47	ALA	0	0.009	0.004	25.627	0.449	0.449	0.000	0.000	0.000	0.000
17	F	48	LEU	0	0.000	-0.004	27.468	-0.422	-0.422	0.000	0.000	0.000	0.000
18	F	49	ILE	0	0.002	0.006	30.225	0.212	0.212	0.000	0.000	0.000	0.000
19	F	50	PHE	0	0.006	-0.008	32.470	-0.327	-0.327	0.000	0.000	0.000	0.000
20	F	51	ASN	0	0.031	0.001	35.630	0.207	0.207	0.000	0.000	0.000	0.000
21	F	52	HIS	0	-0.013	-0.006	37.932	-0.075	-0.075	0.000	0.000	0.000	0.000
22	F	53	GLU	-1	-0.848	-0.915	40.963	7.476	7.476	0.000	0.000	0.000	0.000
23	F	54	ARG	1	0.927	0.975	43.748	-6.536	-6.536	0.000	0.000	0.000	0.000
24	F	55	PHE	0	-0.020	-0.013	42.155	0.130	0.130	0.000	0.000	0.000	0.000
25	F	56	PHE	0	0.035	0.003	47.666	-0.170	-0.170	0.000	0.000	0.000	0.000
26	F	57	TRP	0	0.002	-0.015	50.189	0.000	0.000	0.000	0.000	0.000	0.000
27	F	58	HIS	0	-0.024	-0.003	53.045	0.041	0.041	0.000	0.000	0.000	0.000
28	F	59	LEU	0	-0.011	0.008	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
29	F	60	THR	0	-0.067	-0.026	49.429	0.003	0.003	0.000	0.000	0.000	0.000
30	F	61	LEU	0	-0.004	0.017	44.418	0.053	0.053	0.000	0.000	0.000	0.000
31	F	62	PRO	0	-0.020	-0.012	46.410	-0.089	-0.089	0.000	0.000	0.000	0.000
32	F	63	GLU	-1	-0.889	-0.954	46.470	6.643	6.643	0.000	0.000	0.000	0.000
33	F	64	ARG	1	0.804	0.908	37.561	-8.269	-8.269	0.000	0.000	0.000	0.000
34	F	65	ARG	1	0.982	0.978	43.310	-6.625	-6.625	0.000	0.000	0.000	0.000
35	F	66	GLY	0	0.026	0.017	42.053	0.098	0.098	0.000	0.000	0.000	0.000
36	F	67	THR	0	0.014	0.005	38.632	0.313	0.313	0.000	0.000	0.000	0.000
37	F	68	CYS	0	-0.037	-0.019	38.249	0.272	0.272	0.000	0.000	0.000	0.000
38	F	69	ALA	0	0.021	0.017	38.774	0.133	0.133	0.000	0.000	0.000	0.000
39	F	70	ASP	-1	-0.764	-0.862	35.037	9.294	9.294	0.000	0.000	0.000	0.000
40	F	71	ARG	1	0.810	0.873	34.144	-7.853	-7.853	0.000	0.000	0.000	0.000
41	F	72	ASP	-1	-0.827	-0.876	34.283	8.612	8.612	0.000	0.000	0.000	0.000
42	F	73	ASN	0	-0.009	0.005	33.109	0.305	0.305	0.000	0.000	0.000	0.000
43	F	74	LEU	0	0.036	-0.007	29.007	0.345	0.345	0.000	0.000	0.000	0.000
44	F	75	THR	0	-0.003	-0.014	29.572	0.380	0.380	0.000	0.000	0.000	0.000
45	F	76	ARG	1	0.881	0.950	30.763	-9.282	-9.282	0.000	0.000	0.000	0.000
46	F	77	ARG	1	0.873	0.954	26.946	-10.663	-10.663	0.000	0.000	0.000	0.000
47	F	78	PHE	0	0.047	0.011	23.114	0.475	0.475	0.000	0.000	0.000	0.000
48	F	79	SER	0	0.004	-0.002	25.780	0.305	0.305	0.000	0.000	0.000	0.000
49	F	80	ASP	-1	-0.867	-0.919	26.585	11.246	11.246	0.000	0.000	0.000	0.000
50	F	81	LEU	0	-0.046	-0.010	20.861	0.510	0.510	0.000	0.000	0.000	0.000
51	F	82	GLY	0	-0.051	-0.036	22.020	0.786	0.786	0.000	0.000	0.000	0.000
52	F	83	PHE	0	-0.043	-0.035	20.846	0.103	0.103	0.000	0.000	0.000	0.000
53	F	84	GLU	-1	-0.857	-0.921	25.643	10.071	10.071	0.000	0.000	0.000	0.000
54	F	85	VAL	0	-0.006	-0.012	28.775	0.140	0.140	0.000	0.000	0.000	0.000
55	F	86	LYS	1	0.843	0.930	30.597	-10.152	-10.152	0.000	0.000	0.000	0.000
56	F	87	CYS	0	-0.027	-0.007	33.378	0.198	0.198	0.000	0.000	0.000	0.000
57	F	88	PHE	0	0.023	0.004	34.880	-0.213	-0.213	0.000	0.000	0.000	0.000
58	F	89	ASN	0	0.028	0.017	38.414	0.256	0.256	0.000	0.000	0.000	0.000
59	F	90	ASP	-1	-0.775	-0.893	41.135	7.261	7.261	0.000	0.000	0.000	0.000
60	F	91	LEU	0	-0.035	0.014	38.528	-0.113	-0.113	0.000	0.000	0.000	0.000
61	F	92	LYS	1	1.035	1.002	42.348	-6.505	-6.505	0.000	0.000	0.000	0.000
62	F	93	ALA	0	-0.006	-0.022	41.273	0.179	0.179	0.000	0.000	0.000	0.000
63	F	94	GLU	-1	-0.920	-0.955	40.730	7.032	7.032	0.000	0.000	0.000	0.000
64	F	95	GLU	-1	-0.850	-0.921	41.257	7.339	7.339	0.000	0.000	0.000	0.000
65	F	96	LEU	0	-0.021	-0.009	35.516	0.216	0.216	0.000	0.000	0.000	0.000
66	F	97	LEU	0	0.010	0.000	36.291	0.308	0.308	0.000	0.000	0.000	0.000
67	F	98	LEU	0	0.032	0.014	36.543	0.241	0.241	0.000	0.000	0.000	0.000
68	F	99	LYS	1	0.825	0.897	36.161	-8.255	-8.255	0.000	0.000	0.000	0.000
69	F	100	ILE	0	-0.038	-0.019	30.518	0.307	0.307	0.000	0.000	0.000	0.000
70	F	101	HIS	0	0.028	0.005	32.045	0.377	0.377	0.000	0.000	0.000	0.000
71	F	102	GLU	-1	-0.795	-0.841	33.091	8.854	8.854	0.000	0.000	0.000	0.000
72	F	103	VAL	0	0.015	-0.002	28.931	0.284	0.284	0.000	0.000	0.000	0.000
73	F	104	SER	0	-0.089	-0.041	28.367	0.432	0.432	0.000	0.000	0.000	0.000
74	F	105	THR	0	-0.038	-0.037	28.593	0.321	0.321	0.000	0.000	0.000	0.000
75	F	106	VAL	0	-0.032	0.009	28.737	-0.068	-0.068	0.000	0.000	0.000	0.000
76	F	107	SER	0	0.010	0.008	26.504	0.460	0.460	0.000	0.000	0.000	0.000
77	F	108	HIS	1	0.889	0.908	22.894	-12.170	-12.170	0.000	0.000	0.000	0.000
78	F	109	ALA	0	0.066	0.036	21.751	0.668	0.668	0.000	0.000	0.000	0.000
79	F	110	ASP	-1	-0.835	-0.884	20.808	12.775	12.775	0.000	0.000	0.000	0.000
80	F	111	ALA	0	-0.002	-0.010	21.433	-0.180	-0.180	0.000	0.000	0.000	0.000
81	F	112	ASP	-1	-0.712	-0.840	16.839	17.888	17.888	0.000	0.000	0.000	0.000
82	F	113	CYS	0	-0.044	-0.005	17.226	0.824	0.824	0.000	0.000	0.000	0.000
83	F	114	PHE	0	-0.038	-0.018	19.490	-0.763	-0.763	0.000	0.000	0.000	0.000
84	F	115	VAL	0	0.020	0.021	22.285	0.436	0.436	0.000	0.000	0.000	0.000
85	F	116	CYS	0	-0.035	-0.003	24.598	-0.651	-0.651	0.000	0.000	0.000	0.000
86	F	117	VAL	0	-0.004	-0.010	27.846	0.196	0.196	0.000	0.000	0.000	0.000
87	F	118	PHE	0	-0.006	-0.005	30.081	-0.337	-0.337	0.000	0.000	0.000	0.000
88	F	119	LEU	0	-0.012	-0.001	32.900	0.132	0.132	0.000	0.000	0.000	0.000
89	F	120	SER	0	0.032	-0.011	35.799	-0.321	-0.321	0.000	0.000	0.000	0.000
90	F	121	HIS	0	0.001	-0.009	38.380	0.256	0.256	0.000	0.000	0.000	0.000
91	F	122	GLY	0	0.030	-0.010	37.351	0.102	0.102	0.000	0.000	0.000	0.000
92	F	123	GLU	-1	-0.834	-0.882	38.377	7.477	7.477	0.000	0.000	0.000	0.000
93	F	124	GLY	0	0.059	0.031	37.332	-0.020	-0.020	0.000	0.000	0.000	0.000
94	F	125	ASN	0	-0.034	-0.008	33.252	0.063	0.063	0.000	0.000	0.000	0.000
95	F	126	HIS	0	-0.009	-0.021	34.536	0.057	0.057	0.000	0.000	0.000	0.000
96	F	127	ILE	0	-0.042	-0.013	34.548	0.076	0.076	0.000	0.000	0.000	0.000
97	F	128	TYR	0	0.008	-0.003	36.982	-0.188	-0.188	0.000	0.000	0.000	0.000
98	F	129	ALA	0	0.006	0.028	39.965	0.141	0.141	0.000	0.000	0.000	0.000
99	F	130	TYR	0	0.001	-0.014	41.327	-0.174	-0.174	0.000	0.000	0.000	0.000
100	F	131	ASP	-1	-0.801	-0.922	44.810	6.905	6.905	0.000	0.000	0.000	0.000
101	F	132	ALA	0	0.014	0.012	43.934	-0.121	-0.121	0.000	0.000	0.000	0.000
102	F	133	LYS	1	0.796	0.910	40.496	-7.356	-7.356	0.000	0.000	0.000	0.000
103	F	134	ILE	0	0.012	0.002	36.092	-0.079	-0.079	0.000	0.000	0.000	0.000
104	F	135	GLU	-1	-0.892	-0.938	34.562	8.807	8.807	0.000	0.000	0.000	0.000
105	F	136	ILE	0	0.030	0.006	29.587	0.128	0.128	0.000	0.000	0.000	0.000
106	F	137	GLN	0	0.033	0.014	26.892	0.415	0.415	0.000	0.000	0.000	0.000
107	F	138	THR	0	-0.039	-0.025	30.002	0.164	0.164	0.000	0.000	0.000	0.000
108	F	139	LEU	0	0.021	0.018	31.455	0.049	0.049	0.000	0.000	0.000	0.000
109	F	140	THR	0	0.013	-0.005	25.950	0.138	0.138	0.000	0.000	0.000	0.000
110	F	141	GLY	0	0.013	-0.006	26.261	0.451	0.451	0.000	0.000	0.000	0.000
111	F	142	LEU	0	-0.032	-0.008	27.456	0.112	0.112	0.000	0.000	0.000	0.000
112	F	143	PHE	0	0.019	-0.017	24.115	0.068	0.068	0.000	0.000	0.000	0.000
113	F	144	LYS	1	0.863	0.939	22.538	-10.837	-10.837	0.000	0.000	0.000	0.000
114	F	145	GLY	0	0.056	0.009	20.981	-0.170	-0.170	0.000	0.000	0.000	0.000
115	F	146	ASP	-1	-0.887	-0.928	21.800	11.492	11.492	0.000	0.000	0.000	0.000
116	F	147	LYS	1	0.862	0.942	24.915	-10.832	-10.832	0.000	0.000	0.000	0.000
117	F	148	CYS	0	-0.069	-0.023	24.334	-0.204	-0.204	0.000	0.000	0.000	0.000
118	F	149	HIS	0	0.104	0.047	22.634	0.592	0.592	0.000	0.000	0.000	0.000
119	F	150	SER	0	-0.039	-0.019	21.377	0.583	0.583	0.000	0.000	0.000	0.000
120	F	151	LEU	0	0.015	-0.002	20.132	0.370	0.370	0.000	0.000	0.000	0.000
121	F	152	VAL	0	-0.005	0.006	16.627	0.649	0.649	0.000	0.000	0.000	0.000
122	F	153	GLY	0	0.001	0.012	14.014	0.300	0.300	0.000	0.000	0.000	0.000
123	F	154	LYS	1	0.794	0.920	13.618	-14.723	-14.723	0.000	0.000	0.000	0.000
124	F	155	PRO	0	0.008	0.007	14.518	-0.780	-0.780	0.000	0.000	0.000	0.000
125	F	156	LYS	1	0.807	0.914	16.924	-16.798	-16.798	0.000	0.000	0.000	0.000
126	F	157	ILE	0	0.013	0.012	18.666	0.093	0.093	0.000	0.000	0.000	0.000
127	F	158	PHE	0	0.013	-0.001	22.114	-0.623	-0.623	0.000	0.000	0.000	0.000
128	F	159	ILE	0	0.005	0.008	24.687	0.210	0.210	0.000	0.000	0.000	0.000
129	F	160	ILE	0	-0.009	-0.011	27.506	-0.417	-0.417	0.000	0.000	0.000	0.000
130	F	161	GLN	0	-0.024	-0.003	30.727	0.059	0.059	0.000	0.000	0.000	0.000
131	F	162	ALA	0	0.017	-0.013	33.465	-0.225	-0.225	0.000	0.000	0.000	0.000
132	F	163	CYS	0	0.014	0.033	36.288	0.027	0.027	0.000	0.000	0.000	0.000
133	F	198	TYR	0	0.025	0.018	25.521	0.051	0.051	0.000	0.000	0.000	0.000
134	F	199	THR	0	-0.023	-0.017	28.257	-0.296	-0.296	0.000	0.000	0.000	0.000
135	F	200	LEU	0	0.016	0.011	24.280	0.323	0.323	0.000	0.000	0.000	0.000
136	F	201	PRO	0	0.018	-0.011	20.694	-0.315	-0.315	0.000	0.000	0.000	0.000
137	F	202	ALA	0	-0.002	0.007	22.836	-0.007	-0.007	0.000	0.000	0.000	0.000
138	F	203	GLY	0	0.015	0.005	20.275	-0.300	-0.300	0.000	0.000	0.000	0.000
139	F	204	ALA	0	0.013	0.000	14.812	0.270	0.270	0.000	0.000	0.000	0.000
140	F	205	ASP	-1	-0.817	-0.884	13.110	20.199	20.199	0.000	0.000	0.000	0.000
141	F	206	PHE	0	-0.013	0.005	15.778	-0.484	-0.484	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.031	-0.015	18.061	0.575	0.575	0.000	0.000	0.000	0.000
143	F	208	MET	0	-0.034	0.001	20.036	-0.458	-0.458	0.000	0.000	0.000	0.000
144	F	209	CYS	0	-0.007	0.001	23.343	0.459	0.459	0.000	0.000	0.000	0.000
145	F	210	TYR	0	0.030	-0.009	25.473	-0.548	-0.548	0.000	0.000	0.000	0.000
146	F	211	SER	0	0.007	-0.015	28.833	0.161	0.161	0.000	0.000	0.000	0.000
147	F	212	VAL	0	-0.024	-0.011	31.090	-0.425	-0.425	0.000	0.000	0.000	0.000
148	F	222	THR	0	0.060	0.015	42.099	-0.061	-0.061	0.000	0.000	0.000	0.000
149	F	223	VAL	0	-0.025	-0.021	42.180	0.120	0.120	0.000	0.000	0.000	0.000
150	F	224	ASN	0	-0.004	0.000	40.724	-0.068	-0.068	0.000	0.000	0.000	0.000
151	F	225	GLY	0	0.035	0.034	37.798	0.230	0.230	0.000	0.000	0.000	0.000
152	F	226	SER	0	-0.060	-0.060	35.526	-0.040	-0.040	0.000	0.000	0.000	0.000
153	F	227	TRP	0	0.022	-0.009	35.207	0.218	0.218	0.000	0.000	0.000	0.000
154	F	228	TYR	0	0.081	0.041	26.877	0.117	0.117	0.000	0.000	0.000	0.000
155	F	229	ILE	0	0.020	0.018	30.639	0.403	0.403	0.000	0.000	0.000	0.000
156	F	230	GLN	0	0.019	0.008	31.165	0.319	0.319	0.000	0.000	0.000	0.000
157	F	231	ASP	-1	-0.768	-0.874	29.829	10.315	10.315	0.000	0.000	0.000	0.000
158	F	232	LEU	0	0.011	0.007	24.652	0.439	0.439	0.000	0.000	0.000	0.000
159	F	233	CYS	0	-0.042	-0.021	26.692	0.411	0.411	0.000	0.000	0.000	0.000
160	F	234	GLU	-1	-0.840	-0.896	28.279	10.749	10.749	0.000	0.000	0.000	0.000
161	F	235	MET	0	-0.028	-0.017	24.267	0.321	0.321	0.000	0.000	0.000	0.000
162	F	236	LEU	0	0.019	0.012	22.518	0.533	0.533	0.000	0.000	0.000	0.000
163	F	237	GLY	0	-0.035	-0.028	24.164	0.304	0.304	0.000	0.000	0.000	0.000
164	F	238	LYS	1	0.834	0.917	25.472	-11.092	-11.092	0.000	0.000	0.000	0.000
165	F	239	TYR	0	0.037	-0.004	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
166	F	240	GLY	0	0.035	0.031	19.744	0.967	0.967	0.000	0.000	0.000	0.000
167	F	241	SER	0	-0.035	-0.012	18.910	0.881	0.881	0.000	0.000	0.000	0.000
168	F	242	SER	0	-0.012	-0.021	16.937	0.664	0.664	0.000	0.000	0.000	0.000
169	F	243	LEU	0	-0.020	-0.022	15.325	1.371	1.371	0.000	0.000	0.000	0.000
170	F	244	GLU	-1	-0.778	-0.846	11.636	23.972	23.972	0.000	0.000	0.000	0.000
171	F	245	PHE	0	0.036	-0.006	14.306	-1.488	-1.488	0.000	0.000	0.000	0.000
172	F	246	THR	0	-0.019	-0.043	15.082	-1.280	-1.280	0.000	0.000	0.000	0.000
173	F	247	GLU	-1	-0.842	-0.908	15.275	20.609	20.609	0.000	0.000	0.000	0.000
174	F	248	LEU	0	-0.038	-0.014	17.758	-1.167	-1.167	0.000	0.000	0.000	0.000
175	F	249	LEU	0	-0.004	-0.014	20.182	-1.007	-1.007	0.000	0.000	0.000	0.000
176	F	250	THR	0	-0.025	-0.021	19.627	-0.837	-0.837	0.000	0.000	0.000	0.000
177	F	251	LEU	0	-0.034	-0.017	21.699	-0.765	-0.765	0.000	0.000	0.000	0.000
178	F	252	VAL	0	-0.025	-0.004	24.080	-0.660	-0.660	0.000	0.000	0.000	0.000
179	F	253	ASN	0	0.016	0.005	24.120	-0.767	-0.767	0.000	0.000	0.000	0.000
180	F	254	ARG	1	0.990	1.006	23.916	-13.089	-13.089	0.000	0.000	0.000	0.000
181	F	255	LYS	1	0.767	0.866	28.095	-10.935	-10.935	0.000	0.000	0.000	0.000
182	F	256	VAL	0	-0.020	-0.028	30.133	-0.416	-0.416	0.000	0.000	0.000	0.000
183	F	257	GLU	-1	-0.978	-0.981	30.393	10.338	10.338	0.000	0.000	0.000	0.000
184	F	258	GLN	0	-0.066	-0.014	32.429	-0.119	-0.119	0.000	0.000	0.000	0.000
185	F	259	ARG	1	0.808	0.909	34.268	-9.557	-9.557	0.000	0.000	0.000	0.000
186	F	275	VAL	0	-0.011	-0.017	29.564	-0.084	-0.084	0.000	0.000	0.000	0.000
187	F	276	PRO	0	-0.030	0.008	28.655	0.025	0.025	0.000	0.000	0.000	0.000
188	F	277	CYS	0	0.016	-0.004	26.174	0.402	0.402	0.000	0.000	0.000	0.000
189	F	278	PHE	0	-0.015	-0.003	18.670	-0.081	-0.081	0.000	0.000	0.000	0.000
190	F	279	ALA	0	0.015	0.009	21.448	0.135	0.135	0.000	0.000	0.000	0.000
191	F	280	SER	0	0.022	-0.003	15.492	-0.059	-0.059	0.000	0.000	0.000	0.000
192	F	281	MET	0	-0.005	0.013	16.057	-0.088	-0.088	0.000	0.000	0.000	0.000
193	F	282	LEU	0	-0.035	-0.008	13.127	0.134	0.134	0.000	0.000	0.000	0.000
194	F	283	THR	0	-0.027	-0.027	9.243	0.872	0.872	0.000	0.000	0.000	0.000
195	F	284	LYS	1	0.802	0.900	6.568	-31.166	-31.166	0.000	0.000	0.000	0.000
196	F	285	LYS	1	0.884	0.940	6.414	-45.458	-45.458	0.000	0.000	0.000	0.000
197	F	286	LEU	0	-0.014	-0.016	9.692	0.492	0.492	0.000	0.000	0.000	0.000
198	F	287	HIS	0	0.034	0.022	10.262	2.418	2.418	0.000	0.000	0.000	0.000
199	F	288	PHE	0	0.018	-0.008	13.778	-0.231	-0.231	0.000	0.000	0.000	0.000
200	F	289	PHE	0	0.007	0.014	10.892	-0.590	-0.590	0.000	0.000	0.000	0.000
201	F	290	PRO	0	0.022	0.010	16.578	-0.217	-0.217	0.000	0.000	0.000	0.000
202	F	291	LYS	1	0.769	0.864	17.537	-16.070	-16.070	0.000	0.000	0.000	0.000
203	F	292	SER	0	0.002	0.013	19.861	-0.769	-0.769	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:32:ASP)