FMO DATABASE

FMODB ID: 396NL

Calculation Name: 3V6M-G-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: G

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	-2516038.636782
FMO2-HF: Nuclear repulsion	2432068.711207
FMO2-HF: Total energy	-83969.925575
FMO2-MP2: Total energy	-84209.655407

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(G:31:PHE)

Summations of interaction energy for fragment #1(G: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.
-0.835	1.356	-0.025	-0.768	-1.397	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.037

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	G	33	PRO	0	0.011	0.020	3.836	-0.901	1.061	-0.024	-0.763	-1.175
4	G	34	ALA	0	-0.054	-0.027	6.207	0.062	0.062	0.000	0.000	0.000
5	G	35	GLU	-1	-0.944	-0.975	5.171	0.697	0.926	-0.001	-0.005	-0.222
6	G	36	LYS	1	0.939	0.963	7.889	-0.341	-0.341	0.000	0.000	0.000
7	G	37	TYR	0	-0.014	-0.037	10.470	0.062	0.062	0.000	0.000	0.000
8	G	38	LYS	1	0.833	0.896	11.847	-0.221	-0.221	0.000	0.000	0.000
9	G	39	MET	0	-0.049	-0.021	14.259	-0.040	-0.040	0.000	0.000	0.000
10	G	40	ASP	-1	-0.841	-0.895	17.602	0.220	0.220	0.000	0.000	0.000
11	G	41	HIS	0	-0.038	-0.013	16.459	0.014	0.014	0.000	0.000	0.000
12	G	42	ARG	1	0.958	0.973	21.437	-0.080	-0.080	0.000	0.000	0.000
13	G	43	ARG	1	0.869	0.923	24.441	-0.059	-0.059	0.000	0.000	0.000
14	G	44	ARG	1	0.880	0.948	20.883	-0.051	-0.051	0.000	0.000	0.000
15	G	45	GLY	0	0.040	0.006	22.244	-0.001	-0.001	0.000	0.000	0.000
16	G	46	ILE	0	-0.023	-0.007	24.500	-0.001	-0.001	0.000	0.000	0.000
17	G	47	ALA	0	-0.002	0.000	25.463	-0.004	-0.004	0.000	0.000	0.000
18	G	48	LEU	0	-0.005	-0.009	27.551	0.002	0.002	0.000	0.000	0.000
19	G	49	ILE	0	0.013	0.008	29.299	-0.005	-0.005	0.000	0.000	0.000
20	G	50	PHE	0	-0.012	-0.008	30.440	0.003	0.003	0.000	0.000	0.000
21	G	51	ASN	0	0.015	-0.009	34.159	-0.005	-0.005	0.000	0.000	0.000
22	G	52	HIS	0	0.017	0.013	36.212	0.001	0.001	0.000	0.000	0.000
23	G	53	GLU	-1	-0.863	-0.925	39.082	-0.012	-0.012	0.000	0.000	0.000
24	G	54	ARG	1	0.911	0.953	42.133	0.008	0.008	0.000	0.000	0.000
25	G	55	PHE	0	-0.022	-0.004	39.390	0.000	0.000	0.000	0.000	0.000
26	G	56	PHE	0	0.025	0.008	44.900	0.001	0.001	0.000	0.000	0.000
27	G	57	TRP	0	0.038	0.014	47.235	-0.001	-0.001	0.000	0.000	0.000
28	G	58	HIS	0	-0.019	-0.007	49.729	-0.001	-0.001	0.000	0.000	0.000
29	G	59	LEU	0	-0.035	-0.007	42.668	-0.001	-0.001	0.000	0.000	0.000
30	G	60	THR	0	-0.058	-0.020	45.847	-0.001	-0.001	0.000	0.000	0.000
31	G	61	LEU	0	-0.011	0.006	41.163	-0.001	-0.001	0.000	0.000	0.000
32	G	62	PRO	0	-0.016	-0.002	43.362	0.001	0.001	0.000	0.000	0.000
33	G	63	GLU	-1	-0.807	-0.906	43.838	-0.013	-0.013	0.000	0.000	0.000
34	G	64	ARG	1	0.854	0.934	36.080	0.023	0.023	0.000	0.000	0.000
35	G	65	ARG	1	0.789	0.853	42.100	0.014	0.014	0.000	0.000	0.000
36	G	66	GLY	0	0.030	0.016	41.774	-0.001	-0.001	0.000	0.000	0.000
37	G	67	THR	0	0.042	0.019	37.631	-0.002	-0.002	0.000	0.000	0.000
38	G	68	CYS	0	-0.019	-0.005	37.948	0.000	0.000	0.000	0.000	0.000
39	G	69	ALA	0	0.039	0.025	39.421	0.001	0.001	0.000	0.000	0.000
40	G	70	ASP	-1	-0.772	-0.874	34.798	-0.024	-0.024	0.000	0.000	0.000
41	G	71	ARG	1	0.833	0.909	34.698	0.006	0.006	0.000	0.000	0.000
42	G	72	ASP	-1	-0.841	-0.913	35.144	-0.002	-0.002	0.000	0.000	0.000
43	G	73	ASN	0	-0.062	-0.040	34.672	0.004	0.004	0.000	0.000	0.000
44	G	74	LEU	0	0.056	0.001	29.068	0.001	0.001	0.000	0.000	0.000
45	G	75	THR	0	-0.008	-0.012	31.245	0.003	0.003	0.000	0.000	0.000
46	G	76	ARG	1	0.925	0.976	32.871	0.008	0.008	0.000	0.000	0.000
47	G	77	ARG	1	0.921	0.971	29.444	0.009	0.009	0.000	0.000	0.000
48	G	78	PHE	0	0.038	0.011	24.455	0.002	0.002	0.000	0.000	0.000
49	G	79	SER	0	-0.002	-0.005	28.326	0.005	0.005	0.000	0.000	0.000
50	G	80	ASP	-1	-0.910	-0.938	30.206	0.017	0.017	0.000	0.000	0.000
51	G	81	LEU	0	-0.080	-0.027	24.598	0.004	0.004	0.000	0.000	0.000
52	G	82	GLY	0	-0.018	-0.020	25.418	0.007	0.007	0.000	0.000	0.000
53	G	83	PHE	0	-0.052	-0.035	22.093	0.004	0.004	0.000	0.000	0.000
54	G	84	GLU	-1	-0.904	-0.949	27.567	0.029	0.029	0.000	0.000	0.000
55	G	85	VAL	0	-0.018	-0.008	29.684	-0.003	-0.003	0.000	0.000	0.000
56	G	86	LYS	1	0.899	0.956	31.523	-0.018	-0.018	0.000	0.000	0.000
57	G	87	CYS	0	-0.024	-0.006	33.014	-0.003	-0.003	0.000	0.000	0.000
58	G	88	PHE	0	0.022	0.000	33.595	0.002	0.002	0.000	0.000	0.000
59	G	89	ASN	0	0.030	0.022	37.404	-0.004	-0.004	0.000	0.000	0.000
60	G	90	ASP	-1	-0.786	-0.886	39.941	-0.009	-0.009	0.000	0.000	0.000
61	G	91	LEU	0	-0.036	0.007	36.682	0.001	0.001	0.000	0.000	0.000
62	G	92	LYS	1	0.998	0.991	40.109	0.003	0.003	0.000	0.000	0.000
63	G	93	ALA	0	0.010	-0.012	38.292	0.001	0.001	0.000	0.000	0.000
64	G	94	GLU	-1	-0.916	-0.954	37.839	-0.003	-0.003	0.000	0.000	0.000
65	G	95	GLU	-1	-0.861	-0.940	38.366	-0.002	-0.002	0.000	0.000	0.000
66	G	96	LEU	0	-0.038	-0.014	32.899	0.001	0.001	0.000	0.000	0.000
67	G	97	LEU	0	0.042	0.000	32.959	0.000	0.000	0.000	0.000	0.000
68	G	98	LEU	0	0.023	0.016	33.675	0.001	0.001	0.000	0.000	0.000
69	G	99	LYS	1	0.855	0.953	33.608	-0.006	-0.006	0.000	0.000	0.000
70	G	100	ILE	0	-0.017	-0.016	27.990	0.002	0.002	0.000	0.000	0.000
71	G	101	HIS	0	0.028	0.012	29.418	0.000	0.000	0.000	0.000	0.000
72	G	102	GLU	-1	-0.859	-0.912	30.392	0.014	0.014	0.000	0.000	0.000
73	G	103	VAL	0	-0.006	-0.011	27.130	0.003	0.003	0.000	0.000	0.000
74	G	104	SER	0	-0.097	-0.054	25.959	0.003	0.003	0.000	0.000	0.000
75	G	105	THR	0	-0.069	-0.046	26.039	0.002	0.002	0.000	0.000	0.000
76	G	106	VAL	0	-0.002	0.025	27.350	0.004	0.004	0.000	0.000	0.000
77	G	107	SER	0	-0.033	-0.018	25.788	0.001	0.001	0.000	0.000	0.000
78	G	108	HIS	0	0.028	-0.009	22.007	0.004	0.004	0.000	0.000	0.000
79	G	109	ALA	0	0.017	0.002	21.314	0.005	0.005	0.000	0.000	0.000
80	G	110	ASP	-1	-0.875	-0.918	21.150	0.082	0.082	0.000	0.000	0.000
81	G	111	ALA	0	-0.030	-0.021	21.903	-0.001	-0.001	0.000	0.000	0.000
82	G	112	ASP	-1	-0.705	-0.843	18.675	0.103	0.103	0.000	0.000	0.000
83	G	113	CYS	0	-0.075	-0.020	17.589	-0.007	-0.007	0.000	0.000	0.000
84	G	114	PHE	0	0.021	0.016	19.410	0.006	0.006	0.000	0.000	0.000
85	G	115	VAL	0	0.020	0.026	21.236	-0.010	-0.010	0.000	0.000	0.000
86	G	116	CYS	0	-0.028	-0.002	23.832	0.007	0.007	0.000	0.000	0.000
87	G	117	VAL	0	-0.013	-0.011	26.011	-0.006	-0.006	0.000	0.000	0.000
88	G	118	PHE	0	-0.007	-0.003	27.409	0.004	0.004	0.000	0.000	0.000
89	G	119	LEU	0	-0.013	-0.005	31.020	-0.004	-0.004	0.000	0.000	0.000
90	G	120	SER	0	0.014	-0.014	33.891	0.003	0.003	0.000	0.000	0.000
91	G	121	HIS	0	0.012	-0.001	35.484	-0.004	-0.004	0.000	0.000	0.000
92	G	122	GLY	0	0.018	-0.016	33.750	0.001	0.001	0.000	0.000	0.000
93	G	123	GLU	-1	-0.894	-0.921	34.792	-0.030	-0.030	0.000	0.000	0.000
94	G	124	GLY	0	0.011	-0.004	32.890	0.001	0.001	0.000	0.000	0.000
95	G	125	ASN	0	-0.001	0.005	29.132	-0.001	-0.001	0.000	0.000	0.000
96	G	126	HIS	0	-0.015	-0.020	30.352	0.003	0.003	0.000	0.000	0.000
97	G	127	ILE	0	-0.015	0.003	31.067	-0.002	-0.002	0.000	0.000	0.000
98	G	128	TYR	0	0.003	-0.001	33.600	0.002	0.002	0.000	0.000	0.000
99	G	129	ALA	0	-0.022	0.009	37.078	0.000	0.000	0.000	0.000	0.000
100	G	130	TYR	0	0.007	-0.018	38.414	-0.001	-0.001	0.000	0.000	0.000
101	G	131	ASP	-1	-0.791	-0.920	42.017	-0.011	-0.011	0.000	0.000	0.000
102	G	132	ALA	0	0.009	0.008	40.714	0.000	0.000	0.000	0.000	0.000
103	G	133	LYS	1	0.891	0.970	36.652	0.027	0.027	0.000	0.000	0.000
104	G	134	ILE	0	0.028	0.013	32.348	0.002	0.002	0.000	0.000	0.000
105	G	135	GLU	-1	-0.910	-0.951	30.443	-0.035	-0.035	0.000	0.000	0.000
106	G	136	ILE	0	0.019	0.000	25.831	0.002	0.002	0.000	0.000	0.000
107	G	137	GLN	0	0.014	0.008	22.710	0.002	0.002	0.000	0.000	0.000
108	G	138	THR	0	-0.029	-0.014	26.238	0.002	0.002	0.000	0.000	0.000
109	G	139	LEU	0	0.021	0.016	28.165	0.004	0.004	0.000	0.000	0.000
110	G	140	THR	0	0.004	-0.012	22.487	0.002	0.002	0.000	0.000	0.000
111	G	141	GLY	0	0.002	-0.007	22.971	0.000	0.000	0.000	0.000	0.000
112	G	142	LEU	0	-0.025	-0.008	23.682	0.004	0.004	0.000	0.000	0.000
113	G	143	PHE	0	0.023	-0.008	21.261	0.006	0.006	0.000	0.000	0.000
114	G	144	LYS	1	0.909	0.969	18.930	0.049	0.049	0.000	0.000	0.000
115	G	145	GLY	0	0.032	-0.009	17.320	0.008	0.008	0.000	0.000	0.000
116	G	146	DAS	-1	-0.939	-0.965	18.244	0.019	0.019	0.000	0.000	0.000
117	G	147	LYS	1	0.894	0.977	21.109	-0.001	-0.001	0.000	0.000	0.000
118	G	148	CYS	0	-0.071	-0.023	21.446	0.006	0.006	0.000	0.000	0.000
119	G	149	HIS	0	0.084	0.039	18.780	-0.005	-0.005	0.000	0.000	0.000
120	G	150	SER	0	0.021	0.008	18.939	0.004	0.004	0.000	0.000	0.000
121	G	151	LEU	0	0.041	0.004	18.456	0.006	0.006	0.000	0.000	0.000
122	G	152	VAL	0	-0.043	-0.008	13.762	-0.018	-0.018	0.000	0.000	0.000
123	G	153	GLY	0	-0.007	0.004	11.506	0.024	0.024	0.000	0.000	0.000
124	G	154	LYS	1	0.769	0.904	12.260	-0.067	-0.067	0.000	0.000	0.000
125	G	155	PRO	0	0.001	-0.001	13.933	-0.019	-0.019	0.000	0.000	0.000
126	G	156	LYS	1	0.865	0.954	15.162	0.063	0.063	0.000	0.000	0.000
127	G	157	ILE	0	0.002	-0.005	18.290	-0.016	-0.016	0.000	0.000	0.000
128	G	158	PHE	0	0.021	-0.005	20.423	0.011	0.011	0.000	0.000	0.000
129	G	159	ILE	0	-0.010	-0.003	22.993	-0.008	-0.008	0.000	0.000	0.000
130	G	160	ILE	0	0.007	-0.009	25.463	0.007	0.007	0.000	0.000	0.000
131	G	161	GLN	0	-0.027	0.007	27.934	-0.007	-0.007	0.000	0.000	0.000
132	G	162	ALA	0	0.014	-0.012	30.985	0.004	0.004	0.000	0.000	0.000
133	G	163	CYS	0	0.006	0.028	33.180	-0.002	-0.002	0.000	0.000	0.000
134	G	198	TYR	0	0.021	-0.005	23.772	0.003	0.003	0.000	0.000	0.000
135	G	199	THR	0	-0.012	-0.002	23.666	-0.001	-0.001	0.000	0.000	0.000
136	G	200	LEU	0	0.028	0.021	19.108	-0.004	-0.004	0.000	0.000	0.000
137	G	201	PRO	0	0.006	-0.012	16.483	0.012	0.012	0.000	0.000	0.000
138	G	202	ALA	0	0.036	0.022	18.361	-0.003	-0.003	0.000	0.000	0.000
139	G	203	GLY	0	-0.026	-0.026	15.889	0.009	0.009	0.000	0.000	0.000
140	G	204	ALA	0	0.038	0.012	10.926	-0.008	-0.008	0.000	0.000	0.000
141	G	205	ASP	-1	-0.819	-0.889	10.434	-0.149	-0.149	0.000	0.000	0.000
142	G	206	PHE	0	-0.019	0.003	12.960	0.035	0.035	0.000	0.000	0.000
143	G	207	LEU	0	-0.018	-0.011	15.167	-0.026	-0.026	0.000	0.000	0.000
144	G	208	MET	0	-0.031	0.003	17.264	0.020	0.020	0.000	0.000	0.000
145	G	209	CYS	0	-0.017	-0.005	20.468	-0.011	-0.011	0.000	0.000	0.000
146	G	210	TYR	0	0.005	-0.018	22.067	0.011	0.011	0.000	0.000	0.000
147	G	211	SER	0	-0.017	-0.034	25.773	-0.004	-0.004	0.000	0.000	0.000
148	G	212	VAL	0	0.001	0.011	27.694	0.001	0.001	0.000	0.000	0.000
149	G	222	THR	0	0.029	0.002	41.523	0.000	0.000	0.000	0.000	0.000
150	G	223	VAL	0	0.040	0.010	41.864	0.000	0.000	0.000	0.000	0.000
151	G	224	ASN	0	-0.019	-0.007	41.862	0.002	0.002	0.000	0.000	0.000
152	G	225	GLY	0	0.012	0.031	38.041	0.000	0.000	0.000	0.000	0.000
153	G	226	SER	0	-0.048	-0.047	34.760	-0.002	-0.002	0.000	0.000	0.000
154	G	227	TRP	0	0.039	0.001	34.369	0.000	0.000	0.000	0.000	0.000
155	G	228	TYR	0	0.082	0.042	24.884	0.002	0.002	0.000	0.000	0.000
156	G	229	ILE	0	0.007	0.010	30.124	-0.001	-0.001	0.000	0.000	0.000
157	G	230	GLN	0	-0.033	-0.039	31.894	0.000	0.000	0.000	0.000	0.000
158	G	231	ASP	-1	-0.782	-0.892	30.454	-0.038	-0.038	0.000	0.000	0.000
159	G	232	LEU	0	-0.020	-0.008	25.082	-0.001	-0.001	0.000	0.000	0.000
160	G	233	CYS	0	-0.025	-0.007	28.102	0.003	0.003	0.000	0.000	0.000
161	G	234	GLU	-1	-0.965	-0.977	30.578	-0.024	-0.024	0.000	0.000	0.000
162	G	235	MET	0	-0.043	-0.029	26.281	0.002	0.002	0.000	0.000	0.000
163	G	236	LEU	0	-0.004	-0.002	24.709	0.003	0.003	0.000	0.000	0.000
164	G	237	GLY	0	-0.027	-0.013	27.270	0.006	0.006	0.000	0.000	0.000
165	G	238	LYS	1	0.922	0.971	29.415	0.027	0.027	0.000	0.000	0.000
166	G	239	TYR	0	0.031	-0.007	24.484	0.003	0.003	0.000	0.000	0.000
167	G	240	GLY	0	0.022	0.034	23.843	0.001	0.001	0.000	0.000	0.000
168	G	241	SER	0	0.004	-0.008	23.074	0.002	0.002	0.000	0.000	0.000
169	G	242	SER	0	-0.055	-0.038	22.904	0.008	0.008	0.000	0.000	0.000
170	G	243	LEU	0	-0.005	-0.010	20.412	0.006	0.006	0.000	0.000	0.000
171	G	244	GLU	-1	-0.793	-0.830	13.730	-0.114	-0.114	0.000	0.000	0.000
172	G	245	PHE	0	0.034	-0.003	17.160	-0.014	-0.014	0.000	0.000	0.000
173	G	246	THR	0	-0.019	-0.055	14.371	-0.009	-0.009	0.000	0.000	0.000
174	G	247	GLU	-1	-0.840	-0.911	17.157	-0.096	-0.096	0.000	0.000	0.000
175	G	248	LEU	0	-0.046	-0.018	18.711	0.005	0.005	0.000	0.000	0.000
176	G	249	LEU	0	0.007	-0.013	18.960	0.004	0.004	0.000	0.000	0.000
177	G	250	THR	0	-0.023	-0.017	19.121	-0.003	-0.003	0.000	0.000	0.000
178	G	251	LEU	0	-0.050	-0.031	21.776	0.003	0.003	0.000	0.000	0.000
179	G	252	VAL	0	-0.027	0.002	24.588	0.005	0.005	0.000	0.000	0.000
180	G	253	ASN	0	0.033	0.014	22.271	0.010	0.010	0.000	0.000	0.000
181	G	254	ARG	1	0.972	0.997	25.499	0.081	0.081	0.000	0.000	0.000
182	G	255	LYS	1	0.881	0.945	28.027	0.043	0.043	0.000	0.000	0.000
183	G	256	VAL	0	-0.014	-0.019	29.733	0.004	0.004	0.000	0.000	0.000
184	G	257	GLU	-1	-0.984	-0.985	29.766	-0.072	-0.072	0.000	0.000	0.000
185	G	258	GLN	0	-0.030	-0.017	31.734	0.005	0.005	0.000	0.000	0.000
186	G	259	ARG	1	0.808	0.930	34.222	0.039	0.039	0.000	0.000	0.000
187	G	275	VAL	0	-0.003	-0.017	26.944	0.002	0.002	0.000	0.000	0.000
188	G	276	PRO	0	-0.033	0.009	26.401	-0.002	-0.002	0.000	0.000	0.000
189	G	277	CYS	0	0.015	0.003	22.670	-0.010	-0.010	0.000	0.000	0.000
190	G	278	PHE	0	-0.011	-0.002	15.880	0.009	0.009	0.000	0.000	0.000
191	G	279	ALA	0	0.031	0.018	17.561	-0.013	-0.013	0.000	0.000	0.000
192	G	280	SER	0	0.001	-0.008	12.234	0.019	0.019	0.000	0.000	0.000
193	G	281	MET	0	-0.005	0.012	11.824	-0.016	-0.016	0.000	0.000	0.000
194	G	282	LEU	0	-0.026	-0.007	10.929	-0.001	-0.001	0.000	0.000	0.000
195	G	283	THR	0	-0.038	-0.026	6.002	-0.049	-0.049	0.000	0.000	0.000
196	G	284	LYS	1	0.915	0.977	5.860	-0.215	-0.215	0.000	0.000	0.000
197	G	285	LYS	1	0.922	0.978	8.216	0.062	0.062	0.000	0.000	0.000
198	G	286	LEU	0	-0.003	-0.018	11.279	0.054	0.054	0.000	0.000	0.000
199	G	287	HIS	0	-0.014	-0.006	14.532	-0.018	-0.018	0.000	0.000	0.000
200	G	288	PHE	0	-0.005	-0.005	17.572	0.014	0.014	0.000	0.000	0.000
201	G	289	PHE	0	-0.009	0.004	17.337	-0.003	-0.003	0.000	0.000	0.000
202	G	290	PRO	0	0.030	0.008	22.168	0.004	0.004	0.000	0.000	0.000
203	G	291	LYS	1	0.803	0.891	21.794	-0.087	-0.087	0.000	0.000	0.000
204	G	292	SER	0	0.012	0.019	24.982	-0.008	-0.008	0.000	0.000	0.000

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