FMO DATABASE

FMODB ID: 6NM3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2541628.173247
FMO2-HF: Nuclear repulsion	2457129.657424
FMO2-HF: Total energy	-84498.515823
FMO2-MP2: Total energy	-84740.130864

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.
2.081	4.546	-0.025	-1.024	-1.416	0.003

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 : 0.003 / q_NPA : 0.001

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	0.032	0.026	3.831	-0.120	2.230	-0.024	-1.020	-1.307	0.003
4	C	34	ALA	0	-0.047	-0.026	5.336	0.585	0.700	-0.001	-0.004	-0.109	0.000
5	C	35	GLU	-1	-0.820	-0.887	5.707	1.230	1.230	0.000	0.000	0.000	0.000
6	C	36	LYS	1	0.903	0.948	7.842	0.211	0.211	0.000	0.000	0.000	0.000
7	C	37	TYR	0	0.006	-0.030	10.397	0.092	0.092	0.000	0.000	0.000	0.000
8	C	38	LYS	1	0.845	0.913	12.408	-0.117	-0.117	0.000	0.000	0.000	0.000
9	C	39	MET	0	-0.041	-0.020	14.676	0.007	0.007	0.000	0.000	0.000	0.000
10	C	40	ASP	-1	-0.841	-0.894	17.411	0.015	0.015	0.000	0.000	0.000	0.000
11	C	41	HIS	0	-0.034	-0.017	16.748	0.038	0.038	0.000	0.000	0.000	0.000
12	C	42	ARG	1	0.914	0.948	21.735	-0.034	-0.034	0.000	0.000	0.000	0.000
13	C	43	ARG	1	0.757	0.847	24.793	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	44	ARG	1	0.854	0.927	21.378	0.084	0.084	0.000	0.000	0.000	0.000
15	C	45	GLY	0	0.040	0.008	22.654	0.001	0.001	0.000	0.000	0.000	0.000
16	C	46	ILE	0	-0.045	-0.018	24.916	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	47	ALA	0	0.014	0.010	25.524	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	48	LEU	0	-0.002	-0.005	27.557	0.003	0.003	0.000	0.000	0.000	0.000
19	C	49	ILE	0	0.002	0.004	29.053	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	50	PHE	0	0.013	-0.006	30.015	0.005	0.005	0.000	0.000	0.000	0.000
21	C	51	ASN	0	-0.005	-0.030	33.737	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	52	HIS	0	0.031	0.023	35.442	0.006	0.006	0.000	0.000	0.000	0.000
23	C	53	GLU	-1	-0.829	-0.889	38.757	-0.036	-0.036	0.000	0.000	0.000	0.000
24	C	54	ARG	1	0.826	0.892	41.897	0.025	0.025	0.000	0.000	0.000	0.000
25	C	55	PHE	0	-0.028	-0.016	39.212	0.000	0.000	0.000	0.000	0.000	0.000
26	C	56	PHE	0	0.012	0.015	44.628	0.001	0.001	0.000	0.000	0.000	0.000
27	C	57	TRP	0	0.053	0.009	46.933	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	58	HIS	0	-0.010	-0.007	49.224	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	59	LEU	0	-0.029	0.003	42.336	0.000	0.000	0.000	0.000	0.000	0.000
30	C	60	THR	0	-0.063	-0.025	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	61	LEU	0	-0.006	0.011	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	62	PRO	0	-0.015	-0.004	43.346	0.001	0.001	0.000	0.000	0.000	0.000
33	C	63	GLU	-1	-0.769	-0.869	43.633	-0.030	-0.030	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.824	0.918	35.618	0.043	0.043	0.000	0.000	0.000	0.000
35	C	65	ARG	1	0.870	0.901	41.854	0.031	0.031	0.000	0.000	0.000	0.000
36	C	66	GLY	0	0.035	0.019	41.604	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	67	THR	0	0.029	0.015	37.498	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	68	CYS	0	-0.029	-0.017	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	69	ALA	0	0.004	0.008	39.137	0.000	0.000	0.000	0.000	0.000	0.000
40	C	70	ASP	-1	-0.766	-0.859	34.576	-0.068	-0.068	0.000	0.000	0.000	0.000
41	C	71	ARG	1	0.862	0.925	34.545	0.035	0.035	0.000	0.000	0.000	0.000
42	C	72	ASP	-1	-0.801	-0.860	34.912	-0.044	-0.044	0.000	0.000	0.000	0.000
43	C	73	ASN	0	-0.004	-0.006	34.639	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	74	LEU	0	0.038	0.000	29.098	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	75	THR	0	-0.025	-0.032	31.023	0.000	0.000	0.000	0.000	0.000	0.000
46	C	76	ARG	1	0.830	0.916	32.834	0.052	0.052	0.000	0.000	0.000	0.000
47	C	77	ARG	1	0.910	0.973	29.324	0.084	0.084	0.000	0.000	0.000	0.000
48	C	78	PHE	0	0.032	0.007	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	79	SER	0	-0.010	-0.012	28.421	0.004	0.004	0.000	0.000	0.000	0.000
50	C	80	ASP	-1	-0.883	-0.931	30.323	-0.071	-0.071	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.049	-0.009	24.459	-0.006	-0.006	0.000	0.000	0.000	0.000
52	C	82	GLY	0	-0.025	-0.021	25.633	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	83	PHE	0	-0.039	-0.028	22.105	0.007	0.007	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.818	-0.906	27.835	-0.007	-0.007	0.000	0.000	0.000	0.000
55	C	85	VAL	0	-0.008	-0.012	29.974	0.002	0.002	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.921	0.971	31.598	0.008	0.008	0.000	0.000	0.000	0.000
57	C	87	CYS	0	-0.020	0.004	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	88	PHE	0	0.035	0.004	33.916	0.004	0.004	0.000	0.000	0.000	0.000
59	C	89	ASN	0	0.006	-0.003	37.060	-0.006	-0.006	0.000	0.000	0.000	0.000
60	C	90	ASP	-1	-0.779	-0.893	39.524	-0.023	-0.023	0.000	0.000	0.000	0.000
61	C	91	LEU	0	-0.042	0.003	36.235	0.002	0.002	0.000	0.000	0.000	0.000
62	C	92	LYS	1	1.003	0.995	39.645	0.005	0.005	0.000	0.000	0.000	0.000
63	C	93	ALA	0	-0.014	-0.027	37.904	0.001	0.001	0.000	0.000	0.000	0.000
64	C	94	GLU	-1	-0.910	-0.952	37.511	0.005	0.005	0.000	0.000	0.000	0.000
65	C	95	GLU	-1	-0.845	-0.926	38.181	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	96	LEU	0	-0.023	-0.006	32.778	0.001	0.001	0.000	0.000	0.000	0.000
67	C	97	LEU	0	0.024	-0.001	32.508	0.000	0.000	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.024	0.017	33.660	0.003	0.003	0.000	0.000	0.000	0.000
69	C	99	LYS	1	0.760	0.870	33.429	0.001	0.001	0.000	0.000	0.000	0.000
70	C	100	ILE	0	-0.024	-0.020	27.672	0.001	0.001	0.000	0.000	0.000	0.000
71	C	101	HIS	0	0.039	0.025	29.392	0.000	0.000	0.000	0.000	0.000	0.000
72	C	102	GLU	-1	-0.768	-0.836	30.338	0.011	0.011	0.000	0.000	0.000	0.000
73	C	103	VAL	0	-0.034	-0.034	27.371	0.004	0.004	0.000	0.000	0.000	0.000
74	C	104	SER	0	-0.074	-0.042	26.009	0.003	0.003	0.000	0.000	0.000	0.000
75	C	105	THR	0	0.007	0.004	25.971	0.009	0.009	0.000	0.000	0.000	0.000
76	C	106	VAL	0	-0.051	-0.005	27.525	0.004	0.004	0.000	0.000	0.000	0.000
77	C	107	SER	0	-0.002	0.002	25.779	0.006	0.006	0.000	0.000	0.000	0.000
78	C	108	HIS	1	0.891	0.918	22.130	-0.031	-0.031	0.000	0.000	0.000	0.000
79	C	109	ALA	0	0.057	0.028	21.195	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	110	ASP	-1	-0.818	-0.864	21.246	0.042	0.042	0.000	0.000	0.000	0.000
81	C	111	ALA	0	0.005	-0.003	22.060	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.724	-0.850	18.996	-0.015	-0.015	0.000	0.000	0.000	0.000
83	C	113	CYS	0	-0.064	-0.017	17.778	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	114	PHE	0	-0.013	-0.002	19.592	0.008	0.008	0.000	0.000	0.000	0.000
85	C	115	VAL	0	0.017	0.025	21.100	-0.012	-0.012	0.000	0.000	0.000	0.000
86	C	116	CYS	0	-0.030	-0.002	23.651	0.011	0.011	0.000	0.000	0.000	0.000
87	C	117	VAL	0	0.013	0.000	25.666	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	118	PHE	0	-0.004	-0.004	27.319	0.008	0.008	0.000	0.000	0.000	0.000
89	C	119	LEU	0	-0.015	-0.005	30.778	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	120	SER	0	0.001	-0.026	33.637	0.004	0.004	0.000	0.000	0.000	0.000
91	C	121	HIS	0	0.023	0.000	35.300	-0.006	-0.006	0.000	0.000	0.000	0.000
92	C	122	GLY	0	0.019	-0.012	33.580	0.002	0.002	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.837	-0.880	34.604	-0.025	-0.025	0.000	0.000	0.000	0.000
94	C	124	GLY	0	0.063	0.034	32.848	0.003	0.003	0.000	0.000	0.000	0.000
95	C	125	ASN	0	-0.040	-0.015	28.598	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	126	HIS	0	-0.018	-0.025	30.117	0.007	0.007	0.000	0.000	0.000	0.000
97	C	127	ILE	0	-0.037	-0.013	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	128	TYR	0	0.005	-0.003	33.314	0.005	0.005	0.000	0.000	0.000	0.000
99	C	129	ALA	0	0.018	0.035	36.755	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	130	TYR	0	-0.004	-0.018	38.011	0.000	0.000	0.000	0.000	0.000	0.000
101	C	131	ASP	-1	-0.797	-0.921	41.566	-0.010	-0.010	0.000	0.000	0.000	0.000
102	C	132	ALA	0	0.011	0.013	40.098	0.001	0.001	0.000	0.000	0.000	0.000
103	C	133	LYS	1	0.803	0.917	36.334	0.017	0.017	0.000	0.000	0.000	0.000
104	C	134	ILE	0	0.012	0.000	32.112	0.003	0.003	0.000	0.000	0.000	0.000
105	C	135	GLU	-1	-0.866	-0.927	30.061	-0.012	-0.012	0.000	0.000	0.000	0.000
106	C	136	ILE	0	0.040	0.009	25.504	0.003	0.003	0.000	0.000	0.000	0.000
107	C	137	GLN	0	0.000	0.001	22.401	0.006	0.006	0.000	0.000	0.000	0.000
108	C	138	THR	0	-0.040	-0.024	25.770	0.005	0.005	0.000	0.000	0.000	0.000
109	C	139	LEU	0	0.017	0.019	27.744	0.004	0.004	0.000	0.000	0.000	0.000
110	C	140	THR	0	-0.027	-0.031	22.066	0.004	0.004	0.000	0.000	0.000	0.000
111	C	141	GLY	0	0.024	0.004	22.638	0.004	0.004	0.000	0.000	0.000	0.000
112	C	142	LEU	0	-0.023	-0.008	23.470	0.011	0.011	0.000	0.000	0.000	0.000
113	C	143	PHE	0	0.003	-0.017	21.235	0.005	0.005	0.000	0.000	0.000	0.000
114	C	144	LYS	1	0.873	0.949	18.755	-0.023	-0.023	0.000	0.000	0.000	0.000
115	C	145	GLY	0	0.062	0.017	17.028	0.006	0.006	0.000	0.000	0.000	0.000
116	C	146	ASP	-1	-0.893	-0.943	17.965	0.079	0.079	0.000	0.000	0.000	0.000
117	C	147	LYS	1	0.845	0.908	20.672	-0.059	-0.059	0.000	0.000	0.000	0.000
118	C	148	CYS	0	-0.015	0.019	21.346	-0.005	-0.005	0.000	0.000	0.000	0.000
119	C	149	HIS	0	0.056	0.020	19.536	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	150	SER	0	-0.038	-0.019	18.759	0.006	0.006	0.000	0.000	0.000	0.000
121	C	151	LEU	0	0.024	0.000	18.499	-0.006	-0.006	0.000	0.000	0.000	0.000
122	C	152	VAL	0	0.005	0.014	13.574	-0.016	-0.016	0.000	0.000	0.000	0.000
123	C	153	GLY	0	-0.007	0.005	11.513	0.021	0.021	0.000	0.000	0.000	0.000
124	C	154	LYS	1	0.788	0.916	12.318	-0.076	-0.076	0.000	0.000	0.000	0.000
125	C	155	PRO	0	-0.009	-0.001	14.017	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	156	LYS	1	0.826	0.926	14.906	0.014	0.014	0.000	0.000	0.000	0.000
127	C	157	ILE	0	0.010	-0.001	17.961	-0.014	-0.014	0.000	0.000	0.000	0.000
128	C	158	PHE	0	0.007	-0.004	20.030	0.013	0.013	0.000	0.000	0.000	0.000
129	C	159	ILE	0	-0.008	-0.001	22.769	-0.012	-0.012	0.000	0.000	0.000	0.000
130	C	160	ILE	0	-0.003	-0.014	25.218	0.010	0.010	0.000	0.000	0.000	0.000
131	C	161	GLN	0	-0.025	0.000	27.752	-0.006	-0.006	0.000	0.000	0.000	0.000
132	C	162	ALA	0	0.014	-0.016	30.846	0.005	0.005	0.000	0.000	0.000	0.000
133	C	163	CYS	0	0.023	0.037	33.091	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	198	TYR	0	0.037	0.022	20.902	-0.007	-0.007	0.000	0.000	0.000	0.000
135	C	199	THR	0	-0.031	-0.018	23.620	0.010	0.010	0.000	0.000	0.000	0.000
136	C	200	LEU	0	0.014	0.008	19.008	-0.008	-0.008	0.000	0.000	0.000	0.000
137	C	201	PRO	0	0.021	-0.005	16.292	0.014	0.014	0.000	0.000	0.000	0.000
138	C	202	ALA	0	0.035	0.026	18.073	0.007	0.007	0.000	0.000	0.000	0.000
139	C	203	GLY	0	0.004	-0.002	15.455	0.021	0.021	0.000	0.000	0.000	0.000
140	C	204	ALA	0	0.038	0.020	10.633	-0.025	-0.025	0.000	0.000	0.000	0.000
141	C	205	ASP	-1	-0.812	-0.884	10.314	-0.010	-0.010	0.000	0.000	0.000	0.000
142	C	206	PHE	0	-0.019	0.000	12.597	0.013	0.013	0.000	0.000	0.000	0.000
143	C	207	LEU	0	-0.031	-0.013	14.856	-0.030	-0.030	0.000	0.000	0.000	0.000
144	C	208	MET	0	-0.023	0.009	17.028	0.020	0.020	0.000	0.000	0.000	0.000
145	C	209	CYS	0	-0.015	-0.002	20.325	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	210	TYR	0	0.043	0.000	22.437	0.016	0.016	0.000	0.000	0.000	0.000
147	C	211	SER	0	0.002	-0.016	25.741	-0.008	-0.008	0.000	0.000	0.000	0.000
148	C	212	VAL	0	-0.024	-0.006	27.660	0.003	0.003	0.000	0.000	0.000	0.000
149	C	222	THR	0	0.051	0.011	41.531	0.001	0.001	0.000	0.000	0.000	0.000
150	C	223	VAL	0	-0.002	-0.006	41.857	0.000	0.000	0.000	0.000	0.000	0.000
151	C	224	ASN	0	-0.013	-0.005	41.751	0.003	0.003	0.000	0.000	0.000	0.000
152	C	225	GLY	0	0.035	0.032	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	226	SER	0	-0.059	-0.060	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	227	TRP	0	0.025	-0.010	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	228	TYR	0	0.090	0.044	25.001	0.000	0.000	0.000	0.000	0.000	0.000
156	C	229	ILE	0	0.013	0.016	29.914	-0.007	-0.007	0.000	0.000	0.000	0.000
157	C	230	GLN	0	0.024	0.009	31.741	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	231	ASP	-1	-0.770	-0.872	30.267	-0.108	-0.108	0.000	0.000	0.000	0.000
159	C	232	LEU	0	-0.006	-0.007	24.939	-0.008	-0.008	0.000	0.000	0.000	0.000
160	C	233	CYS	0	-0.042	-0.018	28.086	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	234	GLU	-1	-0.829	-0.889	30.524	-0.112	-0.112	0.000	0.000	0.000	0.000
162	C	235	MET	0	-0.036	-0.019	26.155	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	236	LEU	0	0.009	0.002	24.415	-0.007	-0.007	0.000	0.000	0.000	0.000
164	C	237	GLY	0	-0.012	-0.012	27.227	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	238	LYS	1	0.834	0.917	29.111	0.121	0.121	0.000	0.000	0.000	0.000
166	C	239	TYR	0	0.031	-0.006	24.206	0.001	0.001	0.000	0.000	0.000	0.000
167	C	240	GLY	0	0.023	0.030	23.733	-0.016	-0.016	0.000	0.000	0.000	0.000
168	C	241	SER	0	-0.016	-0.005	23.003	-0.009	-0.009	0.000	0.000	0.000	0.000
169	C	242	SER	0	-0.014	-0.023	22.629	-0.005	-0.005	0.000	0.000	0.000	0.000
170	C	243	LEU	0	-0.012	-0.018	20.010	-0.019	-0.019	0.000	0.000	0.000	0.000
171	C	244	GLU	-1	-0.769	-0.841	13.638	-0.350	-0.350	0.000	0.000	0.000	0.000
172	C	245	PHE	0	0.031	-0.013	17.072	0.014	0.014	0.000	0.000	0.000	0.000
173	C	246	THR	0	-0.031	-0.047	14.337	0.012	0.012	0.000	0.000	0.000	0.000
174	C	247	GLU	-1	-0.831	-0.902	16.930	-0.353	-0.353	0.000	0.000	0.000	0.000
175	C	248	LEU	0	-0.032	-0.007	18.477	0.023	0.023	0.000	0.000	0.000	0.000
176	C	249	LEU	0	0.009	-0.014	18.941	0.019	0.019	0.000	0.000	0.000	0.000
177	C	250	THR	0	-0.034	-0.020	18.981	0.013	0.013	0.000	0.000	0.000	0.000
178	C	251	LEU	0	-0.029	-0.019	21.654	0.015	0.015	0.000	0.000	0.000	0.000
179	C	252	VAL	0	-0.033	-0.003	24.561	0.015	0.015	0.000	0.000	0.000	0.000
180	C	253	ASN	0	0.022	0.006	22.166	0.022	0.022	0.000	0.000	0.000	0.000
181	C	254	ARG	1	0.968	0.996	25.132	0.192	0.192	0.000	0.000	0.000	0.000
182	C	255	LYS	1	0.770	0.867	27.767	0.125	0.125	0.000	0.000	0.000	0.000
183	C	256	VAL	0	-0.009	-0.021	29.774	0.009	0.009	0.000	0.000	0.000	0.000
184	C	257	GLU	-1	-0.980	-0.971	29.706	-0.122	-0.122	0.000	0.000	0.000	0.000
185	C	258	GLN	0	-0.007	-0.017	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	259	ARG	1	0.771	0.892	33.995	0.094	0.094	0.000	0.000	0.000	0.000
187	C	260	ARG	1	0.953	0.996	35.189	0.101	0.101	0.000	0.000	0.000	0.000
188	C	275	VAL	0	-0.021	-0.024	27.215	0.002	0.002	0.000	0.000	0.000	0.000
189	C	276	PRO	0	-0.027	0.007	26.545	0.002	0.002	0.000	0.000	0.000	0.000
190	C	277	CYS	0	-0.002	-0.009	22.331	-0.014	-0.014	0.000	0.000	0.000	0.000
191	C	278	PHE	0	-0.009	-0.009	16.242	0.014	0.014	0.000	0.000	0.000	0.000
192	C	279	ALA	0	0.032	0.014	17.669	-0.013	-0.013	0.000	0.000	0.000	0.000
193	C	280	SER	0	0.017	-0.002	12.569	0.028	0.028	0.000	0.000	0.000	0.000
194	C	281	MET	0	-0.010	0.005	11.664	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	282	LEU	0	-0.035	-0.006	10.645	0.030	0.030	0.000	0.000	0.000	0.000
196	C	283	THR	0	-0.030	-0.027	5.809	-0.049	-0.049	0.000	0.000	0.000	0.000
197	C	284	LYS	1	0.810	0.902	5.565	-0.551	-0.551	0.000	0.000	0.000	0.000
198	C	285	LYS	1	0.882	0.945	8.038	0.989	0.989	0.000	0.000	0.000	0.000
199	C	286	LEU	0	-0.022	-0.023	11.244	0.075	0.075	0.000	0.000	0.000	0.000
200	C	287	HIS	0	-0.017	-0.002	14.454	-0.057	-0.057	0.000	0.000	0.000	0.000
201	C	288	PHE	0	-0.014	-0.022	17.669	0.027	0.027	0.000	0.000	0.000	0.000
202	C	289	PHE	0	0.006	0.015	16.983	0.010	0.010	0.000	0.000	0.000	0.000
203	C	290	PRO	0	0.026	0.006	22.314	0.015	0.015	0.000	0.000	0.000	0.000
204	C	291	LYS	1	0.773	0.877	21.638	0.028	0.028	0.000	0.000	0.000	0.000
205	C	292	SER	0	0.010	0.015	24.960	0.000	0.000	0.000	0.000	0.000	0.000

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