FMO DATABASE

FMODB ID: R9ZY8

Calculation Name: 4IYR-B-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYR

Chain ID: B

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2202632.917908
FMO2-HF: Nuclear repulsion	2125133.184322
FMO2-HF: Total energy	-77499.733587
FMO2-MP2: Total energy	-77719.649354

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(B:31:PHE)

Summations of interaction energy for fragment #1(B: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.
0.386	3.928	0.021	-1.369	-2.196	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	B	33	PRO	0	0.012	0.015	3.127	-1.016	2.365	0.020	-1.349	-2.053	0.006
4	B	34	ALA	0	-0.060	-0.030	4.314	0.167	0.328	0.001	-0.020	-0.143	0.000
5	B	35	GLU	-1	-0.826	-0.894	5.791	0.754	0.754	0.000	0.000	0.000	0.000
6	B	36	LYS	1	0.864	0.933	7.851	0.300	0.300	0.000	0.000	0.000	0.000
7	B	37	TYR	0	-0.012	-0.029	11.093	0.055	0.055	0.000	0.000	0.000	0.000
8	B	38	LYS	1	0.855	0.923	12.659	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	39	MET	0	-0.051	-0.024	14.923	0.007	0.007	0.000	0.000	0.000	0.000
10	B	40	ASP	-1	-0.817	-0.899	17.355	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	41	HIS	0	-0.039	-0.003	17.548	0.028	0.028	0.000	0.000	0.000	0.000
12	B	42	ARG	1	0.874	0.925	22.324	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	43	ARG	1	0.862	0.906	25.285	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	44	ARG	1	0.883	0.934	21.265	0.081	0.081	0.000	0.000	0.000	0.000
15	B	45	GLY	0	0.028	0.001	23.245	0.003	0.003	0.000	0.000	0.000	0.000
16	B	46	ILE	0	-0.024	-0.007	25.655	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	47	ALA	0	0.007	0.006	26.461	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	48	LEU	0	-0.024	-0.015	28.396	0.003	0.003	0.000	0.000	0.000	0.000
19	B	49	ILE	0	0.022	0.008	30.056	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	50	PHE	0	0.007	-0.007	31.043	0.004	0.004	0.000	0.000	0.000	0.000
21	B	51	ASN	0	-0.015	-0.027	34.608	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	52	HIS	0	0.024	0.013	37.312	0.003	0.003	0.000	0.000	0.000	0.000
23	B	66	GLY	0	0.042	0.011	42.265	0.001	0.001	0.000	0.000	0.000	0.000
24	B	67	THR	0	0.076	0.027	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	68	CYS	0	-0.036	-0.015	38.759	0.000	0.000	0.000	0.000	0.000	0.000
26	B	69	ALA	0	0.044	0.028	39.485	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	70	ASP	-1	-0.755	-0.871	35.158	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	71	ARG	1	0.884	0.925	34.976	0.028	0.028	0.000	0.000	0.000	0.000
29	B	72	ASP	-1	-0.805	-0.875	35.403	-0.036	-0.036	0.000	0.000	0.000	0.000
30	B	73	ASN	0	-0.012	-0.007	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	74	LEU	0	0.037	0.001	29.517	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	75	THR	0	-0.010	-0.010	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	76	ARG	1	0.878	0.947	32.910	0.059	0.059	0.000	0.000	0.000	0.000
34	B	77	ARG	1	0.867	0.957	29.294	0.075	0.075	0.000	0.000	0.000	0.000
35	B	78	PHE	0	0.035	0.010	25.044	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	79	SER	0	0.026	-0.002	28.587	0.002	0.002	0.000	0.000	0.000	0.000
37	B	80	ASP	-1	-0.907	-0.938	30.113	-0.065	-0.065	0.000	0.000	0.000	0.000
38	B	81	LEU	0	-0.062	-0.027	24.380	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	82	GLY	0	-0.031	-0.013	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	83	PHE	0	-0.069	-0.041	22.415	0.005	0.005	0.000	0.000	0.000	0.000
41	B	84	GLU	-1	-0.851	-0.907	28.211	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	85	VAL	0	-0.023	-0.027	30.558	0.001	0.001	0.000	0.000	0.000	0.000
43	B	86	LYS	1	0.854	0.934	32.452	0.012	0.012	0.000	0.000	0.000	0.000
44	B	87	CYS	0	-0.025	-0.007	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	88	PHE	0	0.018	0.003	33.539	0.003	0.003	0.000	0.000	0.000	0.000
46	B	89	ASN	0	-0.032	-0.048	38.291	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	90	ASP	-1	-0.840	-0.888	40.726	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	91	LEU	0	0.006	0.018	37.654	0.002	0.002	0.000	0.000	0.000	0.000
49	B	92	LYS	1	0.939	0.959	41.013	0.001	0.001	0.000	0.000	0.000	0.000
50	B	93	ALA	0	0.023	-0.011	39.224	0.000	0.000	0.000	0.000	0.000	0.000
51	B	94	GLU	-1	-0.967	-0.977	38.958	0.005	0.005	0.000	0.000	0.000	0.000
52	B	95	GLU	-1	-0.826	-0.920	39.906	0.002	0.002	0.000	0.000	0.000	0.000
53	B	96	LEU	0	-0.032	-0.014	33.851	0.000	0.000	0.000	0.000	0.000	0.000
54	B	97	LEU	0	-0.018	-0.025	34.186	0.000	0.000	0.000	0.000	0.000	0.000
55	B	98	LEU	0	0.000	0.017	34.921	0.002	0.002	0.000	0.000	0.000	0.000
56	B	99	LYS	1	0.828	0.906	35.905	0.000	0.000	0.000	0.000	0.000	0.000
57	B	100	ILE	0	-0.019	-0.010	29.201	0.001	0.001	0.000	0.000	0.000	0.000
58	B	101	HIS	0	0.015	0.013	30.816	0.000	0.000	0.000	0.000	0.000	0.000
59	B	102	GLU	-1	-0.775	-0.873	31.664	0.009	0.009	0.000	0.000	0.000	0.000
60	B	103	VAL	0	-0.053	-0.028	28.649	0.002	0.002	0.000	0.000	0.000	0.000
61	B	104	SER	0	-0.093	-0.064	27.224	0.003	0.003	0.000	0.000	0.000	0.000
62	B	105	THR	0	-0.002	-0.011	27.293	0.005	0.005	0.000	0.000	0.000	0.000
63	B	106	VAL	0	-0.015	0.023	29.251	0.004	0.004	0.000	0.000	0.000	0.000
64	B	107	SER	0	-0.009	-0.008	26.773	0.002	0.002	0.000	0.000	0.000	0.000
65	B	108	HIS	1	0.879	0.933	23.122	-0.027	-0.027	0.000	0.000	0.000	0.000
66	B	109	ALA	0	0.038	0.020	22.592	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	110	ASP	-1	-0.787	-0.855	22.311	0.023	0.023	0.000	0.000	0.000	0.000
68	B	111	ALA	0	-0.023	-0.020	23.079	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	112	ASP	-1	-0.718	-0.840	19.585	-0.026	-0.026	0.000	0.000	0.000	0.000
70	B	113	CYS	0	-0.069	-0.028	18.565	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	114	PHE	0	0.004	0.005	20.422	0.007	0.007	0.000	0.000	0.000	0.000
72	B	115	VAL	0	0.026	0.031	22.055	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	116	CYS	0	-0.047	-0.011	24.455	0.009	0.009	0.000	0.000	0.000	0.000
74	B	117	VAL	0	-0.002	-0.001	26.475	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	118	PHE	0	0.016	-0.001	28.263	0.005	0.005	0.000	0.000	0.000	0.000
76	B	119	LEU	0	-0.055	0.009	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	120	SER	0	0.063	0.021	33.995	0.002	0.002	0.000	0.000	0.000	0.000
78	B	121	ALA	0	-0.017	-0.006	34.182	0.003	0.003	0.000	0.000	0.000	0.000
79	B	122	GLY	0	0.048	0.019	32.738	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	123	GLU	-1	-0.902	-0.952	33.793	-0.035	-0.035	0.000	0.000	0.000	0.000
81	B	124	GLY	0	-0.006	-0.013	31.795	0.003	0.003	0.000	0.000	0.000	0.000
82	B	125	ASN	0	-0.003	-0.008	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	126	HIS	0	0.001	-0.011	30.617	0.003	0.003	0.000	0.000	0.000	0.000
84	B	127	ILE	0	0.011	0.003	31.503	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	128	TYR	0	-0.032	-0.019	34.302	0.003	0.003	0.000	0.000	0.000	0.000
86	B	129	ALA	0	0.013	0.017	37.587	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	130	TYR	0	-0.020	-0.028	39.390	0.000	0.000	0.000	0.000	0.000	0.000
88	B	131	ASP	-1	-0.791	-0.891	43.048	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	132	ALA	0	-0.005	0.004	40.797	0.001	0.001	0.000	0.000	0.000	0.000
90	B	133	LYS	1	0.891	0.968	36.980	0.016	0.016	0.000	0.000	0.000	0.000
91	B	134	ILE	0	0.015	0.000	33.507	0.003	0.003	0.000	0.000	0.000	0.000
92	B	135	GLU	-1	-0.843	-0.902	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	136	ILE	0	0.065	0.028	26.658	0.002	0.002	0.000	0.000	0.000	0.000
94	B	137	GLN	0	-0.057	-0.046	26.172	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	138	THR	0	-0.013	-0.007	27.232	0.005	0.005	0.000	0.000	0.000	0.000
96	B	139	LEU	0	-0.009	0.011	29.063	0.003	0.003	0.000	0.000	0.000	0.000
97	B	140	THR	0	-0.022	-0.024	23.536	0.003	0.003	0.000	0.000	0.000	0.000
98	B	141	GLY	0	0.025	0.009	24.074	0.003	0.003	0.000	0.000	0.000	0.000
99	B	142	LEU	0	-0.035	-0.010	24.564	0.007	0.007	0.000	0.000	0.000	0.000
100	B	143	PHE	0	0.014	-0.018	22.368	0.004	0.004	0.000	0.000	0.000	0.000
101	B	144	LYS	1	0.858	0.929	19.915	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	145	GLY	0	0.000	-0.016	18.022	0.005	0.005	0.000	0.000	0.000	0.000
103	B	146	ASP	-1	-0.897	-0.969	19.001	0.061	0.061	0.000	0.000	0.000	0.000
104	B	147	LYS	1	0.922	0.976	21.617	-0.035	-0.035	0.000	0.000	0.000	0.000
105	B	148	CYS	0	-0.037	0.004	22.472	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	149	HIS	0	0.085	0.035	20.022	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	150	SER	0	0.014	0.001	19.902	0.003	0.003	0.000	0.000	0.000	0.000
108	B	151	LEU	0	0.022	0.002	19.547	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	152	VAL	0	-0.017	0.012	15.019	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	153	GLY	0	-0.021	0.002	12.590	0.018	0.018	0.000	0.000	0.000	0.000
111	B	154	LYS	1	0.793	0.911	13.089	-0.062	-0.062	0.000	0.000	0.000	0.000
112	B	155	PRO	0	-0.003	0.008	14.987	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	156	LYS	1	0.791	0.908	16.091	0.013	0.013	0.000	0.000	0.000	0.000
114	B	157	ILE	0	-0.008	-0.012	18.742	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	158	PHE	0	0.031	0.008	20.895	0.010	0.010	0.000	0.000	0.000	0.000
116	B	159	ILE	0	-0.017	-0.011	23.379	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	160	ILE	0	0.003	0.009	25.860	0.007	0.007	0.000	0.000	0.000	0.000
118	B	161	GLN	0	-0.027	-0.039	28.526	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	162	ALA	0	0.034	0.018	31.325	0.003	0.003	0.000	0.000	0.000	0.000
120	B	163	CYS	0	-0.029	0.000	33.554	0.000	0.000	0.000	0.000	0.000	0.000
121	B	200	LEU	0	0.017	0.016	20.498	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	201	PRO	0	-0.034	-0.019	23.255	0.006	0.006	0.000	0.000	0.000	0.000
123	B	202	ALA	0	0.029	-0.007	18.669	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	203	GLY	0	0.005	-0.009	17.685	0.017	0.017	0.000	0.000	0.000	0.000
125	B	204	ALA	0	0.027	0.021	12.497	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	205	ASP	-1	-0.809	-0.881	11.438	-0.033	-0.033	0.000	0.000	0.000	0.000
127	B	206	PHE	0	0.009	0.011	14.001	0.010	0.010	0.000	0.000	0.000	0.000
128	B	207	LEU	0	-0.001	-0.001	15.624	-0.022	-0.022	0.000	0.000	0.000	0.000
129	B	208	MET	0	-0.030	0.011	17.755	0.013	0.013	0.000	0.000	0.000	0.000
130	B	209	CYS	0	-0.011	-0.004	20.847	-0.016	-0.016	0.000	0.000	0.000	0.000
131	B	210	TYR	0	0.065	0.019	22.686	0.012	0.012	0.000	0.000	0.000	0.000
132	B	211	SER	0	0.057	0.019	26.088	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	212	VAL	0	-0.036	-0.016	28.964	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	213	ALA	0	-0.018	0.008	26.911	0.007	0.007	0.000	0.000	0.000	0.000
135	B	222	THR	0	0.032	0.019	41.025	0.000	0.000	0.000	0.000	0.000	0.000
136	B	223	VAL	0	0.001	-0.014	41.906	0.000	0.000	0.000	0.000	0.000	0.000
137	B	224	ASN	0	-0.051	-0.028	41.019	0.001	0.001	0.000	0.000	0.000	0.000
138	B	225	GLY	0	0.023	0.021	37.969	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	226	SER	0	-0.041	-0.045	34.897	0.000	0.000	0.000	0.000	0.000	0.000
140	B	227	TRP	0	0.046	0.000	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	228	TYR	0	0.070	0.032	25.124	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	229	ILE	0	0.021	0.030	30.151	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	230	GLN	0	0.008	0.010	31.620	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	231	ASP	-1	-0.763	-0.868	29.924	-0.087	-0.087	0.000	0.000	0.000	0.000
145	B	232	LEU	0	0.016	0.012	25.043	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	233	CYS	0	-0.032	-0.020	27.849	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	234	GLU	-1	-0.852	-0.905	30.448	-0.094	-0.094	0.000	0.000	0.000	0.000
148	B	235	MET	0	-0.025	-0.014	25.616	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	236	LEU	0	0.014	0.006	24.377	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	237	GLY	0	-0.033	-0.029	26.858	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	238	LYS	1	0.825	0.907	28.730	0.101	0.101	0.000	0.000	0.000	0.000
152	B	239	TYR	0	0.028	-0.007	23.760	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	240	GLY	0	0.032	0.024	23.330	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	241	SER	0	-0.027	-0.004	22.553	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	242	SER	0	-0.023	-0.028	21.570	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	243	LEU	0	0.012	0.000	19.364	-0.025	-0.025	0.000	0.000	0.000	0.000
157	B	244	GLU	-1	-0.819	-0.871	13.211	-0.275	-0.275	0.000	0.000	0.000	0.000
158	B	245	PHE	0	0.071	0.005	16.580	0.009	0.009	0.000	0.000	0.000	0.000
159	B	246	THR	0	-0.014	-0.036	14.185	0.009	0.009	0.000	0.000	0.000	0.000
160	B	247	GLU	-1	-0.875	-0.933	16.667	-0.234	-0.234	0.000	0.000	0.000	0.000
161	B	248	LEU	0	-0.051	-0.022	18.096	0.019	0.019	0.000	0.000	0.000	0.000
162	B	249	LEU	0	0.004	-0.006	18.805	0.016	0.016	0.000	0.000	0.000	0.000
163	B	250	THR	0	-0.020	-0.005	18.678	0.015	0.015	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.034	-0.021	21.422	0.013	0.013	0.000	0.000	0.000	0.000
165	B	252	VAL	0	-0.031	0.004	24.325	0.011	0.011	0.000	0.000	0.000	0.000
166	B	253	ASN	0	0.022	0.010	21.827	0.017	0.017	0.000	0.000	0.000	0.000
167	B	254	ARG	1	0.956	1.002	23.571	0.164	0.164	0.000	0.000	0.000	0.000
168	B	255	LYS	1	0.822	0.886	27.406	0.100	0.100	0.000	0.000	0.000	0.000
169	B	256	VAL	0	-0.021	-0.007	29.365	0.006	0.006	0.000	0.000	0.000	0.000
170	B	257	SER	0	-0.069	-0.048	28.617	0.004	0.004	0.000	0.000	0.000	0.000
171	B	258	GLN	0	-0.066	-0.016	31.055	0.001	0.001	0.000	0.000	0.000	0.000
172	B	259	ARG	1	0.872	0.938	33.598	0.076	0.076	0.000	0.000	0.000	0.000
173	B	274	GLN	0	-0.026	-0.035	31.207	0.002	0.002	0.000	0.000	0.000	0.000
174	B	275	VAL	0	0.037	0.010	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	276	PRO	0	-0.022	0.005	26.008	0.004	0.004	0.000	0.000	0.000	0.000
176	B	277	CYS	0	-0.036	-0.009	22.632	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	278	PHE	0	0.024	0.005	15.983	0.009	0.009	0.000	0.000	0.000	0.000
178	B	279	ALA	0	0.000	0.008	18.018	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	280	SER	0	0.023	-0.009	12.604	0.014	0.014	0.000	0.000	0.000	0.000
180	B	281	MET	0	-0.020	0.010	12.560	0.007	0.007	0.000	0.000	0.000	0.000
181	B	282	LEU	0	-0.027	-0.003	11.420	0.019	0.019	0.000	0.000	0.000	0.000
182	B	283	THR	0	-0.033	-0.028	7.003	-0.042	-0.042	0.000	0.000	0.000	0.000
183	B	284	LYS	1	0.802	0.894	6.171	-0.374	-0.374	0.000	0.000	0.000	0.000
184	B	285	LYS	1	0.856	0.929	7.554	0.709	0.709	0.000	0.000	0.000	0.000
185	B	286	LEU	0	0.010	-0.007	10.801	0.049	0.049	0.000	0.000	0.000	0.000
186	B	287	HIS	0	0.047	0.036	14.267	-0.023	-0.023	0.000	0.000	0.000	0.000
187	B	288	PHE	0	0.009	-0.006	17.243	0.020	0.020	0.000	0.000	0.000	0.000
188	B	289	PHE	0	0.002	0.007	17.021	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	290	PRO	0	0.021	0.003	22.127	0.012	0.012	0.000	0.000	0.000	0.000
190	B	291	LYS	1	0.801	0.884	22.377	0.037	0.037	0.000	0.000	0.000	0.000
191	B	292	SER	0	0.009	0.018	25.276	0.002	0.002	0.000	0.000	0.000	0.000

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