FMO DATABASE

FMODB ID: 2JYKR

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	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	-2539818.362912
FMO2-HF: Nuclear repulsion	2455320.822995
FMO2-HF: Total energy	-84497.539917
FMO2-MP2: Total energy	-84739.141825

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.
1.448	3.426	-0.019	-0.678	-1.28	0.001

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 : -0.024 / q_NPA : -0.030

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	0.045	0.037	3.831	0.019	1.809	-0.018	-0.673	-1.099	0.001
4	C	34	ALA	0	-0.058	-0.066	5.434	0.483	0.483	0.000	0.000	0.000	0.000
5	C	35	GLU	-1	-0.920	-0.952	5.151	-0.137	0.051	-0.001	-0.005	-0.181	0.000
6	C	36	LYS	1	0.925	0.959	7.845	0.354	0.354	0.000	0.000	0.000	0.000
7	C	37	TYR	0	-0.007	-0.040	10.690	0.010	0.010	0.000	0.000	0.000	0.000
8	C	38	LYS	1	0.840	0.900	12.554	0.171	0.171	0.000	0.000	0.000	0.000
9	C	39	MET	0	-0.070	-0.031	14.684	0.013	0.013	0.000	0.000	0.000	0.000
10	C	40	ASP	-1	-0.821	-0.893	17.914	-0.165	-0.165	0.000	0.000	0.000	0.000
11	C	41	HIS	0	-0.032	-0.011	16.877	0.011	0.011	0.000	0.000	0.000	0.000
12	C	42	ARG	1	0.913	0.947	21.864	0.072	0.072	0.000	0.000	0.000	0.000
13	C	43	ARG	1	0.780	0.875	24.929	0.083	0.083	0.000	0.000	0.000	0.000
14	C	44	ARG	1	0.840	0.918	21.638	0.123	0.123	0.000	0.000	0.000	0.000
15	C	45	GLY	0	0.029	0.003	22.808	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	46	ILE	0	-0.022	-0.006	25.036	0.003	0.003	0.000	0.000	0.000	0.000
17	C	47	ALA	0	0.000	0.003	25.784	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	48	LEU	0	0.001	0.000	27.799	0.005	0.005	0.000	0.000	0.000	0.000
19	C	49	ILE	0	0.007	0.004	29.268	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	50	PHE	0	0.007	-0.003	30.382	0.004	0.004	0.000	0.000	0.000	0.000
21	C	51	ASN	0	-0.001	-0.026	33.935	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	52	HIS	0	-0.006	0.007	36.099	0.003	0.003	0.000	0.000	0.000	0.000
23	C	53	GLU	-1	-0.877	-0.936	38.920	-0.037	-0.037	0.000	0.000	0.000	0.000
24	C	54	ARG	1	0.842	0.908	42.048	0.034	0.034	0.000	0.000	0.000	0.000
25	C	55	PHE	0	-0.032	-0.016	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	56	PHE	0	-0.002	0.010	44.777	0.001	0.001	0.000	0.000	0.000	0.000
27	C	57	TRP	0	0.071	0.014	47.089	0.000	0.000	0.000	0.000	0.000	0.000
28	C	58	HIS	0	-0.007	-0.007	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	59	LEU	0	-0.031	0.006	42.465	0.000	0.000	0.000	0.000	0.000	0.000
30	C	60	THR	0	-0.055	-0.021	45.789	0.000	0.000	0.000	0.000	0.000	0.000
31	C	61	LEU	0	-0.011	0.006	40.984	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	62	PRO	0	-0.016	-0.002	43.379	0.000	0.000	0.000	0.000	0.000	0.000
33	C	63	GLU	-1	-0.767	-0.869	43.742	-0.032	-0.032	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.836	0.915	35.998	0.045	0.045	0.000	0.000	0.000	0.000
35	C	65	ARG	1	0.866	0.902	41.980	0.029	0.029	0.000	0.000	0.000	0.000
36	C	66	GLY	0	0.035	0.021	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	67	THR	0	0.046	0.028	37.505	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	68	CYS	0	-0.001	0.002	37.886	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	69	ALA	0	0.022	0.019	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	70	ASP	-1	-0.765	-0.870	34.612	-0.058	-0.058	0.000	0.000	0.000	0.000
41	C	71	ARG	1	0.850	0.920	34.698	0.046	0.046	0.000	0.000	0.000	0.000
42	C	72	ASP	-1	-0.804	-0.859	35.094	-0.053	-0.053	0.000	0.000	0.000	0.000
43	C	73	ASN	0	0.001	-0.006	34.776	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	74	LEU	0	0.042	-0.002	29.114	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	75	THR	0	-0.029	-0.035	31.209	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	76	ARG	1	0.855	0.913	33.040	0.053	0.053	0.000	0.000	0.000	0.000
47	C	77	ARG	1	0.932	0.978	29.455	0.071	0.071	0.000	0.000	0.000	0.000
48	C	78	PHE	0	0.048	0.013	24.436	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	79	SER	0	-0.008	0.001	28.643	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	80	ASP	-1	-0.919	-0.944	30.595	-0.075	-0.075	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.065	-0.018	24.621	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	82	GLY	0	-0.028	-0.024	25.863	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	83	PHE	0	-0.043	-0.028	22.382	0.000	0.000	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.803	-0.904	28.051	-0.077	-0.077	0.000	0.000	0.000	0.000
55	C	85	VAL	0	-0.012	-0.010	30.238	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.931	0.968	31.849	0.061	0.061	0.000	0.000	0.000	0.000
57	C	87	CYS	0	-0.034	-0.001	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	88	PHE	0	0.026	0.001	33.863	0.002	0.002	0.000	0.000	0.000	0.000
59	C	89	ASN	0	-0.002	-0.007	37.267	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	90	ASP	-1	-0.776	-0.889	39.752	-0.035	-0.035	0.000	0.000	0.000	0.000
61	C	91	LEU	0	-0.045	0.002	36.717	0.001	0.001	0.000	0.000	0.000	0.000
62	C	92	LYS	1	0.988	0.994	39.840	0.027	0.027	0.000	0.000	0.000	0.000
63	C	93	ALA	0	-0.002	-0.022	38.101	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	94	GLU	-1	-0.904	-0.951	37.722	-0.028	-0.028	0.000	0.000	0.000	0.000
65	C	95	GLU	-1	-0.847	-0.939	38.413	-0.034	-0.034	0.000	0.000	0.000	0.000
66	C	96	LEU	0	-0.032	-0.007	33.021	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	97	LEU	0	0.040	-0.002	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.021	0.015	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	99	LYS	1	0.815	0.922	33.795	0.042	0.042	0.000	0.000	0.000	0.000
70	C	100	ILE	0	-0.037	-0.018	27.916	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	101	HIS	0	0.036	0.019	29.619	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	102	GLU	-1	-0.809	-0.894	30.460	-0.047	-0.047	0.000	0.000	0.000	0.000
73	C	103	VAL	0	-0.034	-0.031	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	104	SER	0	-0.083	-0.038	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	105	THR	0	-0.004	0.000	26.105	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	106	VAL	0	-0.040	0.003	27.555	0.002	0.002	0.000	0.000	0.000	0.000
77	C	107	SER	0	0.002	-0.003	25.928	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	108	HIS	1	0.866	0.917	22.281	0.082	0.082	0.000	0.000	0.000	0.000
79	C	109	ALA	0	0.054	0.021	21.371	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	110	ASP	-1	-0.821	-0.877	21.418	-0.087	-0.087	0.000	0.000	0.000	0.000
81	C	111	ALA	0	0.002	-0.009	22.221	0.002	0.002	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.724	-0.844	19.109	-0.146	-0.146	0.000	0.000	0.000	0.000
83	C	113	CYS	0	-0.056	-0.016	17.879	-0.012	-0.012	0.000	0.000	0.000	0.000
84	C	114	PHE	0	-0.011	-0.002	19.824	0.011	0.011	0.000	0.000	0.000	0.000
85	C	115	VAL	0	0.028	0.030	21.339	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	116	CYS	0	-0.029	-0.003	23.879	0.009	0.009	0.000	0.000	0.000	0.000
87	C	117	VAL	0	0.001	-0.001	25.853	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	118	PHE	0	-0.005	-0.006	27.237	0.004	0.004	0.000	0.000	0.000	0.000
89	C	119	LEU	0	-0.013	-0.006	30.941	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	120	SER	0	-0.002	-0.025	33.780	0.003	0.003	0.000	0.000	0.000	0.000
91	C	121	HIS	0	0.012	-0.002	35.412	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	122	GLY	0	0.015	-0.016	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.852	-0.885	34.697	-0.029	-0.029	0.000	0.000	0.000	0.000
94	C	124	GLY	0	0.054	0.021	32.891	0.001	0.001	0.000	0.000	0.000	0.000
95	C	125	ASN	0	-0.006	-0.002	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	126	HIS	0	-0.012	-0.014	30.196	0.000	0.000	0.000	0.000	0.000	0.000
97	C	127	ILE	0	-0.020	-0.005	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	128	TYR	0	-0.018	-0.008	33.444	0.003	0.003	0.000	0.000	0.000	0.000
99	C	129	ALA	0	0.033	0.040	36.908	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	130	TYR	0	-0.018	-0.023	38.180	0.001	0.001	0.000	0.000	0.000	0.000
101	C	131	ASP	-1	-0.789	-0.913	41.752	-0.029	-0.029	0.000	0.000	0.000	0.000
102	C	132	ALA	0	0.013	0.008	40.329	0.002	0.002	0.000	0.000	0.000	0.000
103	C	133	LYS	1	0.823	0.924	36.487	0.027	0.027	0.000	0.000	0.000	0.000
104	C	134	ILE	0	0.018	0.006	32.063	0.001	0.001	0.000	0.000	0.000	0.000
105	C	135	GLU	-1	-0.903	-0.950	30.169	-0.036	-0.036	0.000	0.000	0.000	0.000
106	C	136	ILE	0	0.022	-0.004	25.656	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	137	GLN	0	0.006	0.002	22.541	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	138	THR	0	-0.036	-0.016	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	139	LEU	0	0.020	0.019	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	140	THR	0	0.014	-0.008	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	141	GLY	0	-0.015	-0.016	22.851	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	142	LEU	0	0.000	0.002	23.681	0.001	0.001	0.000	0.000	0.000	0.000
113	C	143	PHE	0	0.005	-0.016	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	144	LYS	1	0.921	0.982	18.934	0.047	0.047	0.000	0.000	0.000	0.000
115	C	145	GLY	0	0.059	0.020	17.163	0.003	0.003	0.000	0.000	0.000	0.000
116	C	146	ASP	-1	-0.899	-0.957	18.099	-0.050	-0.050	0.000	0.000	0.000	0.000
117	C	147	LYS	1	0.830	0.910	20.814	0.049	0.049	0.000	0.000	0.000	0.000
118	C	148	CYS	0	0.016	0.041	21.488	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	149	HIS	0	0.061	0.024	19.719	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	150	SER	0	-0.030	-0.016	18.936	-0.009	-0.009	0.000	0.000	0.000	0.000
121	C	151	LEU	0	0.034	-0.004	18.625	-0.005	-0.005	0.000	0.000	0.000	0.000
122	C	152	VAL	0	-0.011	0.005	13.589	-0.013	-0.013	0.000	0.000	0.000	0.000
123	C	153	GLY	0	-0.005	0.008	11.643	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	154	LYS	1	0.764	0.895	12.441	0.111	0.111	0.000	0.000	0.000	0.000
125	C	155	PRO	0	-0.008	0.002	14.202	0.008	0.008	0.000	0.000	0.000	0.000
126	C	156	LYS	1	0.838	0.932	15.280	0.156	0.156	0.000	0.000	0.000	0.000
127	C	157	ILE	0	0.019	0.006	18.275	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	158	PHE	0	0.003	-0.010	20.225	0.010	0.010	0.000	0.000	0.000	0.000
129	C	159	ILE	0	-0.003	0.001	22.907	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	160	ILE	0	0.006	-0.009	25.358	0.006	0.006	0.000	0.000	0.000	0.000
131	C	161	GLN	0	-0.005	0.029	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	162	ALA	0	0.011	-0.016	30.947	0.003	0.003	0.000	0.000	0.000	0.000
133	C	163	CYS	0	0.010	0.030	33.180	0.000	0.000	0.000	0.000	0.000	0.000
134	C	198	TYR	0	0.015	-0.004	21.128	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	199	THR	0	0.008	0.010	23.840	0.008	0.008	0.000	0.000	0.000	0.000
136	C	200	LEU	0	0.012	0.010	18.964	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	201	PRO	0	0.013	-0.006	16.399	0.006	0.006	0.000	0.000	0.000	0.000
138	C	202	ALA	0	0.007	0.001	18.182	0.004	0.004	0.000	0.000	0.000	0.000
139	C	203	GLY	0	-0.008	-0.010	15.604	0.012	0.012	0.000	0.000	0.000	0.000
140	C	204	ALA	0	0.035	0.014	10.952	-0.010	-0.010	0.000	0.000	0.000	0.000
141	C	205	ASP	-1	-0.817	-0.884	10.558	-0.238	-0.238	0.000	0.000	0.000	0.000
142	C	206	PHE	0	-0.010	0.004	12.823	0.017	0.017	0.000	0.000	0.000	0.000
143	C	207	LEU	0	-0.027	-0.016	14.997	-0.016	-0.016	0.000	0.000	0.000	0.000
144	C	208	MET	0	-0.022	0.007	17.167	0.010	0.010	0.000	0.000	0.000	0.000
145	C	209	CYS	0	-0.017	-0.001	20.433	-0.008	-0.008	0.000	0.000	0.000	0.000
146	C	210	TYR	0	0.015	-0.012	22.098	0.008	0.008	0.000	0.000	0.000	0.000
147	C	211	SER	0	-0.032	-0.050	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	212	VAL	0	0.012	0.019	27.586	0.003	0.003	0.000	0.000	0.000	0.000
149	C	222	THR	0	0.025	0.000	41.598	0.000	0.000	0.000	0.000	0.000	0.000
150	C	223	VAL	0	0.041	0.010	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	224	ASN	0	-0.020	-0.008	41.870	0.000	0.000	0.000	0.000	0.000	0.000
152	C	225	GLY	0	0.038	0.040	38.036	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	226	SER	0	-0.065	-0.055	34.779	0.001	0.001	0.000	0.000	0.000	0.000
154	C	227	TRP	0	0.030	-0.003	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	228	TYR	0	0.078	0.038	24.988	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	229	ILE	0	0.007	0.013	30.143	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	230	GLN	0	-0.004	-0.023	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	231	ASP	-1	-0.793	-0.891	30.636	-0.068	-0.068	0.000	0.000	0.000	0.000
159	C	232	LEU	0	-0.021	-0.010	25.126	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	233	CYS	0	-0.037	-0.013	28.186	-0.005	-0.005	0.000	0.000	0.000	0.000
161	C	234	GLU	-1	-0.957	-0.974	30.639	-0.069	-0.069	0.000	0.000	0.000	0.000
162	C	235	MET	0	-0.049	-0.031	26.350	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	236	LEU	0	0.000	-0.004	24.707	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	237	GLY	0	-0.023	-0.009	27.348	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	238	LYS	1	0.920	0.966	29.364	0.077	0.077	0.000	0.000	0.000	0.000
166	C	239	TYR	0	0.029	-0.002	24.380	0.002	0.002	0.000	0.000	0.000	0.000
167	C	240	GLY	0	0.030	0.033	23.957	-0.011	-0.011	0.000	0.000	0.000	0.000
168	C	241	SER	0	0.002	0.002	23.152	-0.010	-0.010	0.000	0.000	0.000	0.000
169	C	242	SER	0	-0.022	-0.028	22.902	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	243	LEU	0	-0.010	-0.018	20.175	-0.012	-0.012	0.000	0.000	0.000	0.000
171	C	244	GLU	-1	-0.781	-0.841	13.846	-0.266	-0.266	0.000	0.000	0.000	0.000
172	C	245	PHE	0	0.042	-0.009	17.216	0.016	0.016	0.000	0.000	0.000	0.000
173	C	246	THR	0	-0.034	-0.048	14.441	0.014	0.014	0.000	0.000	0.000	0.000
174	C	247	GLU	-1	-0.829	-0.903	17.067	-0.201	-0.201	0.000	0.000	0.000	0.000
175	C	248	LEU	0	-0.033	-0.010	18.624	0.019	0.019	0.000	0.000	0.000	0.000
176	C	249	LEU	0	0.008	-0.016	19.023	0.015	0.015	0.000	0.000	0.000	0.000
177	C	250	THR	0	-0.025	-0.018	19.103	0.012	0.012	0.000	0.000	0.000	0.000
178	C	251	LEU	0	-0.046	-0.025	21.772	0.013	0.013	0.000	0.000	0.000	0.000
179	C	252	VAL	0	-0.032	-0.005	24.713	0.010	0.010	0.000	0.000	0.000	0.000
180	C	253	ASN	0	0.025	0.011	22.521	0.011	0.011	0.000	0.000	0.000	0.000
181	C	254	ARG	1	0.982	1.002	25.034	0.102	0.102	0.000	0.000	0.000	0.000
182	C	255	LYS	1	0.886	0.945	27.850	0.078	0.078	0.000	0.000	0.000	0.000
183	C	256	VAL	0	0.007	-0.011	29.902	0.005	0.005	0.000	0.000	0.000	0.000
184	C	257	GLU	-1	-0.977	-0.969	29.722	-0.061	-0.061	0.000	0.000	0.000	0.000
185	C	258	GLN	0	-0.041	-0.029	31.706	0.002	0.002	0.000	0.000	0.000	0.000
186	C	259	ARG	1	0.792	0.911	34.070	0.061	0.061	0.000	0.000	0.000	0.000
187	C	260	ARG	1	0.953	0.989	35.718	0.049	0.049	0.000	0.000	0.000	0.000
188	C	275	VAL	0	-0.015	-0.023	27.164	0.001	0.001	0.000	0.000	0.000	0.000
189	C	276	PRO	0	-0.026	0.006	26.477	0.000	0.000	0.000	0.000	0.000	0.000
190	C	277	CYS	0	0.011	0.002	21.439	-0.003	-0.003	0.000	0.000	0.000	0.000
191	C	278	PHE	0	-0.029	-0.010	16.094	0.002	0.002	0.000	0.000	0.000	0.000
192	C	279	ALA	0	0.037	0.003	17.678	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	280	SER	0	0.008	-0.002	12.409	0.005	0.005	0.000	0.000	0.000	0.000
194	C	281	MET	0	-0.014	0.008	11.755	0.001	0.001	0.000	0.000	0.000	0.000
195	C	282	LEU	0	-0.033	-0.009	10.799	-0.006	-0.006	0.000	0.000	0.000	0.000
196	C	283	THR	0	-0.031	-0.026	5.975	-0.032	-0.032	0.000	0.000	0.000	0.000
197	C	284	LYS	1	0.913	0.973	5.752	0.254	0.254	0.000	0.000	0.000	0.000
198	C	285	LYS	1	0.882	0.980	8.227	0.616	0.616	0.000	0.000	0.000	0.000
199	C	286	LEU	0	-0.022	-0.017	11.378	0.014	0.014	0.000	0.000	0.000	0.000
200	C	287	HIS	0	-0.015	-0.001	14.627	-0.018	-0.018	0.000	0.000	0.000	0.000
201	C	288	PHE	0	-0.027	-0.021	17.840	0.003	0.003	0.000	0.000	0.000	0.000
202	C	289	PHE	0	-0.003	0.012	17.314	0.009	0.009	0.000	0.000	0.000	0.000
203	C	290	PRO	0	0.023	0.008	22.323	0.001	0.001	0.000	0.000	0.000	0.000
204	C	291	LYS	1	0.790	0.900	22.365	0.119	0.119	0.000	0.000	0.000	0.000
205	C	292	SER	0	0.012	0.017	24.977	0.009	0.009	0.000	0.000	0.000	0.000

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