FMO DATABASE

FMODB ID: Z6J2N

Calculation Name: 3V6M-C-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: C

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	OptAll
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	-2552363.719971
FMO2-HF: Nuclear repulsion	2467864.552331
FMO2-HF: Total energy	-84499.16764
FMO2-MP2: Total energy	-84740.648016

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(C:31:PHE)

Summations of interaction energy for fragment #1(C: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.
2.134	4.533	-0.016	-0.965	-1.417	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.006

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	C	33	PRO	0	0.023	0.017	3.859	0.056	2.338	-0.015	-0.961	-1.306	0.004
4	C	34	ALA	0	0.025	0.005	5.023	0.677	0.794	-0.001	-0.004	-0.111	0.000
5	C	35	GLU	-1	-0.806	-0.856	5.734	1.525	1.525	0.000	0.000	0.000	0.000
6	C	36	LYS	1	0.892	0.928	7.921	0.143	0.143	0.000	0.000	0.000	0.000
7	C	37	TYR	0	0.019	-0.019	10.446	0.095	0.095	0.000	0.000	0.000	0.000
8	C	38	LYS	1	0.832	0.916	12.357	-0.161	-0.161	0.000	0.000	0.000	0.000
9	C	39	MET	0	-0.040	-0.021	14.834	0.002	0.002	0.000	0.000	0.000	0.000
10	C	40	ASP	-1	-0.825	-0.895	17.375	0.035	0.035	0.000	0.000	0.000	0.000
11	C	41	HIS	0	-0.040	-0.020	16.968	0.040	0.040	0.000	0.000	0.000	0.000
12	C	42	ARG	1	0.909	0.946	21.736	-0.057	-0.057	0.000	0.000	0.000	0.000
13	C	43	ARG	1	0.732	0.825	24.663	-0.052	-0.052	0.000	0.000	0.000	0.000
14	C	44	ARG	1	0.834	0.913	21.464	0.064	0.064	0.000	0.000	0.000	0.000
15	C	45	GLY	0	0.027	0.003	22.449	0.006	0.006	0.000	0.000	0.000	0.000
16	C	46	ILE	0	-0.038	-0.018	24.696	-0.008	-0.008	0.000	0.000	0.000	0.000
17	C	47	ALA	0	0.017	0.010	25.462	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	48	LEU	0	-0.004	0.003	27.394	0.000	0.000	0.000	0.000	0.000	0.000
19	C	49	ILE	0	-0.016	-0.012	28.836	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	50	PHE	0	0.053	0.013	29.820	0.003	0.003	0.000	0.000	0.000	0.000
21	C	51	ASN	0	-0.004	-0.010	33.377	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	52	HIS	0	0.026	0.013	35.089	0.006	0.006	0.000	0.000	0.000	0.000
23	C	53	GLU	-1	-0.805	-0.894	38.488	-0.029	-0.029	0.000	0.000	0.000	0.000
24	C	54	ARG	1	0.780	0.861	41.399	0.017	0.017	0.000	0.000	0.000	0.000
25	C	55	PHE	0	-0.014	-0.014	38.941	0.000	0.000	0.000	0.000	0.000	0.000
26	C	56	PHE	0	0.011	0.008	44.235	0.000	0.000	0.000	0.000	0.000	0.000
27	C	57	TRP	0	0.034	0.007	46.737	0.000	0.000	0.000	0.000	0.000	0.000
28	C	58	HIS	0	0.021	0.008	49.024	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	59	LEU	0	-0.037	-0.003	42.232	0.000	0.000	0.000	0.000	0.000	0.000
30	C	60	THR	0	-0.055	-0.026	45.340	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	61	LEU	0	-0.013	0.012	40.681	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	62	PRO	0	-0.005	0.003	43.040	0.001	0.001	0.000	0.000	0.000	0.000
33	C	63	GLU	-1	-0.770	-0.867	43.364	-0.022	-0.022	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.820	0.922	35.360	0.032	0.032	0.000	0.000	0.000	0.000
35	C	65	ARG	1	0.845	0.885	41.036	0.023	0.023	0.000	0.000	0.000	0.000
36	C	66	GLY	0	0.086	0.047	40.820	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	67	THR	0	-0.033	-0.013	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	68	CYS	0	-0.026	-0.015	37.454	0.000	0.000	0.000	0.000	0.000	0.000
39	C	69	ALA	0	0.000	0.008	39.380	0.000	0.000	0.000	0.000	0.000	0.000
40	C	70	ASP	-1	-0.782	-0.868	34.381	-0.058	-0.058	0.000	0.000	0.000	0.000
41	C	71	ARG	1	0.853	0.911	34.145	0.026	0.026	0.000	0.000	0.000	0.000
42	C	72	ASP	-1	-0.792	-0.847	34.497	-0.035	-0.035	0.000	0.000	0.000	0.000
43	C	73	ASN	0	0.006	0.000	34.241	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	74	LEU	0	0.042	0.007	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	75	THR	0	-0.014	-0.028	30.756	0.001	0.001	0.000	0.000	0.000	0.000
46	C	76	ARG	1	0.797	0.907	32.754	0.046	0.046	0.000	0.000	0.000	0.000
47	C	77	ARG	1	0.883	0.944	28.706	0.078	0.078	0.000	0.000	0.000	0.000
48	C	78	PHE	0	0.009	-0.003	23.951	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	79	SER	0	-0.003	-0.016	28.350	0.005	0.005	0.000	0.000	0.000	0.000
50	C	80	ASP	-1	-0.871	-0.932	29.999	-0.064	-0.064	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.042	-0.006	24.167	-0.007	-0.007	0.000	0.000	0.000	0.000
52	C	82	GLY	0	0.000	-0.001	25.541	0.000	0.000	0.000	0.000	0.000	0.000
53	C	83	PHE	0	-0.014	-0.018	21.857	0.008	0.008	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.801	-0.904	27.429	0.012	0.012	0.000	0.000	0.000	0.000
55	C	85	VAL	0	-0.017	-0.016	29.854	0.004	0.004	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.899	0.958	31.202	-0.010	-0.010	0.000	0.000	0.000	0.000
57	C	87	CYS	0	0.001	0.022	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	88	PHE	0	0.011	-0.005	33.811	0.004	0.004	0.000	0.000	0.000	0.000
59	C	89	ASN	0	0.026	0.002	36.786	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	90	ASP	-1	-0.778	-0.883	39.553	-0.014	-0.014	0.000	0.000	0.000	0.000
61	C	91	LEU	0	0.005	0.026	36.156	0.002	0.002	0.000	0.000	0.000	0.000
62	C	92	LYS	1	0.942	0.952	39.600	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	93	ALA	0	-0.007	-0.018	37.792	0.001	0.001	0.000	0.000	0.000	0.000
64	C	94	GLU	-1	-0.920	-0.958	37.343	0.017	0.017	0.000	0.000	0.000	0.000
65	C	95	GLU	-1	-0.852	-0.926	38.109	0.007	0.007	0.000	0.000	0.000	0.000
66	C	96	LEU	0	-0.037	-0.013	32.741	0.001	0.001	0.000	0.000	0.000	0.000
67	C	97	LEU	0	0.018	0.000	32.704	0.002	0.002	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.013	0.009	33.447	0.004	0.004	0.000	0.000	0.000	0.000
69	C	99	LYS	1	0.781	0.886	33.402	-0.013	-0.013	0.000	0.000	0.000	0.000
70	C	100	ILE	0	-0.015	-0.014	27.387	0.001	0.001	0.000	0.000	0.000	0.000
71	C	101	HIS	0	0.020	0.018	29.257	0.001	0.001	0.000	0.000	0.000	0.000
72	C	102	GLU	-1	-0.787	-0.857	30.004	0.028	0.028	0.000	0.000	0.000	0.000
73	C	103	VAL	0	-0.025	-0.025	27.011	0.005	0.005	0.000	0.000	0.000	0.000
74	C	104	SER	0	-0.072	-0.043	25.704	0.005	0.005	0.000	0.000	0.000	0.000
75	C	105	THR	0	0.029	0.017	25.692	0.011	0.011	0.000	0.000	0.000	0.000
76	C	106	VAL	0	-0.038	0.003	27.546	0.004	0.004	0.000	0.000	0.000	0.000
77	C	107	SER	0	0.000	-0.003	25.587	0.008	0.008	0.000	0.000	0.000	0.000
78	C	108	HIS	1	0.911	0.943	21.847	-0.067	-0.067	0.000	0.000	0.000	0.000
79	C	109	ALA	0	0.052	0.037	20.983	0.003	0.003	0.000	0.000	0.000	0.000
80	C	110	ASP	-1	-0.806	-0.862	21.060	0.073	0.073	0.000	0.000	0.000	0.000
81	C	111	ALA	0	0.006	-0.001	22.155	-0.014	-0.014	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.734	-0.853	18.873	0.017	0.017	0.000	0.000	0.000	0.000
83	C	113	CYS	0	-0.079	-0.027	17.803	0.002	0.002	0.000	0.000	0.000	0.000
84	C	114	PHE	0	-0.016	-0.009	19.492	0.009	0.009	0.000	0.000	0.000	0.000
85	C	115	VAL	0	0.022	0.029	20.844	-0.011	-0.011	0.000	0.000	0.000	0.000
86	C	116	CYS	0	-0.037	-0.006	23.517	0.010	0.010	0.000	0.000	0.000	0.000
87	C	117	VAL	0	-0.002	-0.001	25.615	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	118	PHE	0	0.009	-0.005	26.885	0.007	0.007	0.000	0.000	0.000	0.000
89	C	119	LEU	0	-0.030	-0.012	30.466	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	120	SER	0	0.005	-0.018	33.390	0.003	0.003	0.000	0.000	0.000	0.000
91	C	121	HIS	0	0.027	0.002	35.369	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	122	GLY	0	0.015	-0.012	33.419	0.002	0.002	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.812	-0.882	34.007	-0.012	-0.012	0.000	0.000	0.000	0.000
94	C	124	GLY	0	0.049	0.032	32.340	0.004	0.004	0.000	0.000	0.000	0.000
95	C	125	ASN	0	-0.037	-0.023	28.392	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	126	HIS	0	-0.023	-0.015	29.770	0.007	0.007	0.000	0.000	0.000	0.000
97	C	127	ILE	0	-0.033	-0.013	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
98	C	128	TYR	0	0.005	-0.008	32.905	0.005	0.005	0.000	0.000	0.000	0.000
99	C	129	ALA	0	0.014	0.035	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	130	TYR	0	0.006	-0.007	37.830	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	131	ASP	-1	-0.777	-0.901	41.381	0.002	0.002	0.000	0.000	0.000	0.000
102	C	132	ALA	0	0.013	0.013	39.847	0.001	0.001	0.000	0.000	0.000	0.000
103	C	133	LYS	1	0.798	0.906	36.120	0.004	0.004	0.000	0.000	0.000	0.000
104	C	134	ILE	0	0.023	0.002	31.776	0.004	0.004	0.000	0.000	0.000	0.000
105	C	135	GLU	-1	-0.850	-0.900	29.733	0.007	0.007	0.000	0.000	0.000	0.000
106	C	136	ILE	0	0.043	0.013	25.047	0.005	0.005	0.000	0.000	0.000	0.000
107	C	137	GLN	0	-0.003	0.005	22.038	0.009	0.009	0.000	0.000	0.000	0.000
108	C	138	THR	0	-0.026	-0.020	25.466	0.007	0.007	0.000	0.000	0.000	0.000
109	C	139	LEU	0	-0.005	0.004	27.528	0.005	0.005	0.000	0.000	0.000	0.000
110	C	140	THR	0	-0.030	-0.038	21.906	0.005	0.005	0.000	0.000	0.000	0.000
111	C	141	GLY	0	0.024	0.009	22.630	0.007	0.007	0.000	0.000	0.000	0.000
112	C	142	LEU	0	-0.023	-0.014	23.551	0.012	0.012	0.000	0.000	0.000	0.000
113	C	143	PHE	0	0.013	-0.011	21.200	0.008	0.008	0.000	0.000	0.000	0.000
114	C	144	LYS	1	0.870	0.953	18.666	-0.069	-0.069	0.000	0.000	0.000	0.000
115	C	145	GLY	0	0.033	0.010	16.601	0.005	0.005	0.000	0.000	0.000	0.000
116	C	146	ASP	-1	-0.839	-0.929	17.587	0.126	0.126	0.000	0.000	0.000	0.000
117	C	147	LYS	1	0.823	0.906	20.405	-0.097	-0.097	0.000	0.000	0.000	0.000
118	C	148	CYS	0	0.000	0.017	21.217	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	149	HIS	0	0.042	0.014	19.257	0.002	0.002	0.000	0.000	0.000	0.000
120	C	150	SER	0	-0.041	-0.021	18.545	0.013	0.013	0.000	0.000	0.000	0.000
121	C	151	LEU	0	0.016	-0.003	18.028	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	152	VAL	0	0.001	0.013	13.375	-0.015	-0.015	0.000	0.000	0.000	0.000
123	C	153	GLY	0	0.009	0.017	11.176	0.028	0.028	0.000	0.000	0.000	0.000
124	C	154	LYS	1	0.787	0.906	12.071	-0.125	-0.125	0.000	0.000	0.000	0.000
125	C	155	PRO	0	0.004	0.005	14.095	-0.009	-0.009	0.000	0.000	0.000	0.000
126	C	156	LYS	1	0.788	0.897	14.442	-0.062	-0.062	0.000	0.000	0.000	0.000
127	C	157	ILE	0	0.007	0.005	17.897	-0.012	-0.012	0.000	0.000	0.000	0.000
128	C	158	PHE	0	0.020	-0.005	19.737	0.014	0.014	0.000	0.000	0.000	0.000
129	C	159	ILE	0	-0.009	-0.008	22.317	-0.013	-0.013	0.000	0.000	0.000	0.000
130	C	160	ILE	0	0.004	0.002	25.003	0.009	0.009	0.000	0.000	0.000	0.000
131	C	161	GLN	0	-0.023	-0.006	27.684	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	162	ALA	0	0.021	-0.005	30.823	0.005	0.005	0.000	0.000	0.000	0.000
133	C	163	CYS	0	-0.019	0.006	32.662	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	198	TYR	0	0.057	0.037	20.700	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	199	THR	0	-0.057	-0.047	23.376	0.012	0.012	0.000	0.000	0.000	0.000
136	C	200	LEU	0	0.032	0.026	18.786	-0.008	-0.008	0.000	0.000	0.000	0.000
137	C	201	PRO	0	0.006	-0.014	15.943	0.013	0.013	0.000	0.000	0.000	0.000
138	C	202	ALA	0	0.052	0.041	17.661	0.007	0.007	0.000	0.000	0.000	0.000
139	C	203	GLY	0	-0.008	-0.008	15.351	0.026	0.026	0.000	0.000	0.000	0.000
140	C	204	ALA	0	0.047	0.016	10.687	-0.029	-0.029	0.000	0.000	0.000	0.000
141	C	205	ASP	-1	-0.788	-0.882	10.713	0.120	0.120	0.000	0.000	0.000	0.000
142	C	206	PHE	0	-0.026	0.000	12.556	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	207	LEU	0	-0.028	-0.014	14.574	-0.030	-0.030	0.000	0.000	0.000	0.000
144	C	208	MET	0	-0.022	0.021	16.850	0.017	0.017	0.000	0.000	0.000	0.000
145	C	209	CYS	0	-0.010	-0.005	20.123	-0.022	-0.022	0.000	0.000	0.000	0.000
146	C	210	TYR	0	0.017	-0.015	22.140	0.016	0.016	0.000	0.000	0.000	0.000
147	C	211	SER	0	0.023	0.001	25.639	-0.008	-0.008	0.000	0.000	0.000	0.000
148	C	212	VAL	0	-0.031	-0.011	27.365	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	222	THR	0	0.023	-0.002	41.067	0.000	0.000	0.000	0.000	0.000	0.000
150	C	223	VAL	0	0.017	0.002	41.244	0.000	0.000	0.000	0.000	0.000	0.000
151	C	224	ASN	0	-0.004	0.001	41.572	0.003	0.003	0.000	0.000	0.000	0.000
152	C	225	GLY	0	0.012	0.019	37.686	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	226	SER	0	-0.045	-0.054	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	227	TRP	0	0.012	-0.013	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	228	TYR	0	0.070	0.032	24.609	0.000	0.000	0.000	0.000	0.000	0.000
156	C	229	ILE	0	0.027	0.020	29.560	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	230	GLN	0	0.018	0.004	31.342	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	231	ASP	-1	-0.748	-0.856	29.733	-0.102	-0.102	0.000	0.000	0.000	0.000
159	C	232	LEU	0	0.000	0.003	24.705	-0.008	-0.008	0.000	0.000	0.000	0.000
160	C	233	CYS	0	-0.029	-0.016	27.720	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	234	GLU	-1	-0.821	-0.882	30.264	-0.109	-0.109	0.000	0.000	0.000	0.000
162	C	235	MET	0	-0.027	-0.011	25.465	-0.008	-0.008	0.000	0.000	0.000	0.000
163	C	236	LEU	0	0.016	-0.002	23.881	-0.009	-0.009	0.000	0.000	0.000	0.000
164	C	237	GLY	0	-0.018	-0.012	26.661	0.000	0.000	0.000	0.000	0.000	0.000
165	C	238	LYS	1	0.820	0.904	28.567	0.119	0.119	0.000	0.000	0.000	0.000
166	C	239	TYR	0	0.038	0.002	23.700	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	240	GLY	0	0.031	0.021	23.103	-0.015	-0.015	0.000	0.000	0.000	0.000
168	C	241	SER	0	-0.023	-0.008	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
169	C	242	SER	0	-0.018	-0.024	21.665	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	243	LEU	0	0.016	0.012	19.421	-0.022	-0.022	0.000	0.000	0.000	0.000
171	C	244	GLU	-1	-0.769	-0.846	13.200	-0.325	-0.325	0.000	0.000	0.000	0.000
172	C	245	PHE	0	0.017	-0.016	16.606	0.017	0.017	0.000	0.000	0.000	0.000
173	C	246	THR	0	-0.018	-0.038	13.979	0.011	0.011	0.000	0.000	0.000	0.000
174	C	247	GLU	-1	-0.819	-0.892	16.561	-0.348	-0.348	0.000	0.000	0.000	0.000
175	C	248	LEU	0	-0.038	-0.012	18.130	0.024	0.024	0.000	0.000	0.000	0.000
176	C	249	LEU	0	0.011	-0.009	18.883	0.019	0.019	0.000	0.000	0.000	0.000
177	C	250	THR	0	-0.036	-0.026	18.801	0.013	0.013	0.000	0.000	0.000	0.000
178	C	251	LEU	0	-0.042	-0.018	21.444	0.013	0.013	0.000	0.000	0.000	0.000
179	C	252	VAL	0	-0.038	-0.012	24.329	0.014	0.014	0.000	0.000	0.000	0.000
180	C	253	ASN	0	0.022	0.002	21.868	0.021	0.021	0.000	0.000	0.000	0.000
181	C	254	ARG	1	0.955	0.987	25.110	0.185	0.185	0.000	0.000	0.000	0.000
182	C	255	LYS	1	0.757	0.862	27.503	0.119	0.119	0.000	0.000	0.000	0.000
183	C	256	VAL	0	0.000	-0.005	29.430	0.009	0.009	0.000	0.000	0.000	0.000
184	C	257	GLU	-1	-0.845	-0.913	29.599	-0.113	-0.113	0.000	0.000	0.000	0.000
185	C	258	GLN	0	-0.012	-0.016	30.550	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	259	ARG	1	0.789	0.912	33.406	0.088	0.088	0.000	0.000	0.000	0.000
187	C	260	ARG	1	0.825	0.917	34.144	0.098	0.098	0.000	0.000	0.000	0.000
188	C	275	VAL	0	0.024	0.013	27.098	0.000	0.000	0.000	0.000	0.000	0.000
189	C	276	PRO	0	-0.060	-0.019	26.342	0.003	0.003	0.000	0.000	0.000	0.000
190	C	277	CYS	0	-0.018	-0.013	22.178	-0.016	-0.016	0.000	0.000	0.000	0.000
191	C	278	PHE	0	-0.002	-0.012	16.030	0.013	0.013	0.000	0.000	0.000	0.000
192	C	279	ALA	0	0.034	0.020	17.227	-0.013	-0.013	0.000	0.000	0.000	0.000
193	C	280	SER	0	0.003	-0.008	12.328	0.028	0.028	0.000	0.000	0.000	0.000
194	C	281	MET	0	0.003	0.007	11.109	0.002	0.002	0.000	0.000	0.000	0.000
195	C	282	LEU	0	-0.044	-0.009	10.306	0.042	0.042	0.000	0.000	0.000	0.000
196	C	283	THR	0	-0.011	-0.013	6.001	-0.063	-0.063	0.000	0.000	0.000	0.000
197	C	284	LYS	1	0.781	0.887	5.244	-0.949	-0.949	0.000	0.000	0.000	0.000
198	C	285	LYS	1	0.821	0.904	7.752	0.957	0.957	0.000	0.000	0.000	0.000
199	C	286	LEU	0	-0.034	-0.026	10.986	0.087	0.087	0.000	0.000	0.000	0.000
200	C	287	HIS	0	0.005	0.005	14.338	-0.062	-0.062	0.000	0.000	0.000	0.000
201	C	288	PHE	0	-0.021	-0.022	17.549	0.026	0.026	0.000	0.000	0.000	0.000
202	C	289	PHE	0	0.019	0.016	16.840	0.011	0.011	0.000	0.000	0.000	0.000
203	C	290	PRO	0	0.005	0.004	22.176	0.018	0.018	0.000	0.000	0.000	0.000
204	C	291	LYS	1	0.796	0.897	21.753	0.006	0.006	0.000	0.000	0.000	0.000
205	C	292	SER	0	0.011	0.014	24.842	-0.003	-0.003	0.000	0.000	0.000	0.000

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