FMO DATABASE

FMODB ID: Z6JNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2200944.509651
FMO2-HF: Nuclear repulsion	2123445.620664
FMO2-HF: Total energy	-77498.888986
FMO2-MP2: Total energy	-77718.733818

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.
-1.009	2.011	0.013	-0.926	-2.106	0.002

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 : -0.020 / q_NPA : -0.026

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	0.018	0.023	3.214	-0.909	1.726	0.014	-0.900	-1.749	0.002
4	B	34	ALA	0	-0.069	-0.035	4.498	-0.283	-0.120	0.000	-0.021	-0.141	0.000
5	B	35	GLU	-1	-0.878	-0.938	4.969	1.510	1.732	-0.001	-0.005	-0.216	0.000
6	B	36	LYS	1	0.905	0.952	7.842	-0.422	-0.422	0.000	0.000	0.000	0.000
7	B	37	TYR	0	-0.049	-0.075	11.097	0.090	0.090	0.000	0.000	0.000	0.000
8	B	38	LYS	1	0.934	0.976	10.865	-0.706	-0.706	0.000	0.000	0.000	0.000
9	B	39	MET	0	-0.044	-0.020	14.923	-0.052	-0.052	0.000	0.000	0.000	0.000
10	B	40	ASP	-1	-0.906	-0.956	17.625	0.288	0.288	0.000	0.000	0.000	0.000
11	B	41	HIS	0	-0.048	-0.015	17.403	0.006	0.006	0.000	0.000	0.000	0.000
12	B	42	ARG	1	0.878	0.923	22.328	-0.106	-0.106	0.000	0.000	0.000	0.000
13	B	43	ARG	1	0.878	0.936	25.168	-0.092	-0.092	0.000	0.000	0.000	0.000
14	B	44	ARG	1	0.903	0.956	21.150	-0.084	-0.084	0.000	0.000	0.000	0.000
15	B	45	GLY	0	0.023	-0.001	23.107	0.003	0.003	0.000	0.000	0.000	0.000
16	B	46	ILE	0	-0.013	0.001	25.534	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	47	ALA	0	-0.002	-0.001	26.359	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	48	LEU	0	-0.033	-0.015	28.439	0.000	0.000	0.000	0.000	0.000	0.000
19	B	49	ILE	0	0.024	0.012	30.238	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	50	PHE	0	0.004	-0.008	31.091	0.002	0.002	0.000	0.000	0.000	0.000
21	B	51	ASN	0	0.039	-0.005	34.767	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	52	HIS	0	-0.001	0.011	37.468	0.002	0.002	0.000	0.000	0.000	0.000
23	B	66	GLY	0	0.039	0.018	42.311	0.000	0.000	0.000	0.000	0.000	0.000
24	B	67	THR	0	0.072	0.016	39.145	0.000	0.000	0.000	0.000	0.000	0.000
25	B	68	CYS	0	-0.011	-0.005	38.862	0.001	0.001	0.000	0.000	0.000	0.000
26	B	69	ALA	0	0.050	0.031	39.583	0.001	0.001	0.000	0.000	0.000	0.000
27	B	70	ASP	-1	-0.775	-0.897	35.166	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	71	ARG	1	0.894	0.941	35.065	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	72	ASP	-1	-0.818	-0.893	35.518	0.010	0.010	0.000	0.000	0.000	0.000
30	B	73	ASN	0	-0.034	-0.020	34.672	0.005	0.005	0.000	0.000	0.000	0.000
31	B	74	LEU	0	0.046	-0.003	29.427	0.001	0.001	0.000	0.000	0.000	0.000
32	B	75	THR	0	-0.016	-0.012	31.464	0.004	0.004	0.000	0.000	0.000	0.000
33	B	76	ARG	1	0.900	0.954	33.030	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	77	ARG	1	0.913	0.970	29.381	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	78	PHE	0	0.061	0.018	24.947	0.002	0.002	0.000	0.000	0.000	0.000
36	B	79	SER	0	0.021	0.006	28.715	0.007	0.007	0.000	0.000	0.000	0.000
37	B	80	ASP	-1	-0.927	-0.946	30.467	0.032	0.032	0.000	0.000	0.000	0.000
38	B	81	LEU	0	-0.066	-0.026	24.409	0.004	0.004	0.000	0.000	0.000	0.000
39	B	82	GLY	0	-0.038	-0.019	25.966	0.010	0.010	0.000	0.000	0.000	0.000
40	B	83	PHE	0	-0.072	-0.044	22.676	0.004	0.004	0.000	0.000	0.000	0.000
41	B	84	GLU	-1	-0.914	-0.944	28.198	0.046	0.046	0.000	0.000	0.000	0.000
42	B	85	VAL	0	-0.027	-0.025	30.460	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	86	LYS	1	0.932	0.978	32.383	-0.034	-0.034	0.000	0.000	0.000	0.000
44	B	87	CYS	0	-0.022	-0.012	34.049	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	88	PHE	0	0.000	-0.003	33.745	0.002	0.002	0.000	0.000	0.000	0.000
46	B	89	ASN	0	-0.055	-0.060	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	90	ASP	-1	-0.845	-0.894	40.921	0.002	0.002	0.000	0.000	0.000	0.000
48	B	91	LEU	0	0.010	0.014	37.770	0.001	0.001	0.000	0.000	0.000	0.000
49	B	92	LYS	1	0.942	0.958	41.194	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	93	ALA	0	0.030	-0.004	39.275	0.001	0.001	0.000	0.000	0.000	0.000
51	B	94	GLU	-1	-0.962	-0.978	38.960	0.009	0.009	0.000	0.000	0.000	0.000
52	B	95	GLU	-1	-0.848	-0.929	39.921	0.015	0.015	0.000	0.000	0.000	0.000
53	B	96	LEU	0	-0.078	-0.035	34.025	0.002	0.002	0.000	0.000	0.000	0.000
54	B	97	LEU	0	-0.019	-0.025	34.443	0.001	0.001	0.000	0.000	0.000	0.000
55	B	98	LEU	0	0.039	0.036	34.944	0.002	0.002	0.000	0.000	0.000	0.000
56	B	99	LYS	1	0.951	0.979	35.718	-0.018	-0.018	0.000	0.000	0.000	0.000
57	B	100	ILE	0	-0.019	-0.010	29.183	0.003	0.003	0.000	0.000	0.000	0.000
58	B	101	HIS	0	0.020	0.014	30.821	0.003	0.003	0.000	0.000	0.000	0.000
59	B	102	GLU	-1	-0.856	-0.926	31.705	0.029	0.029	0.000	0.000	0.000	0.000
60	B	103	VAL	0	-0.087	-0.039	28.580	0.005	0.005	0.000	0.000	0.000	0.000
61	B	104	SER	0	-0.094	-0.067	27.240	0.005	0.005	0.000	0.000	0.000	0.000
62	B	105	THR	0	-0.011	-0.013	27.341	0.005	0.005	0.000	0.000	0.000	0.000
63	B	106	VAL	0	-0.011	0.028	29.048	0.004	0.004	0.000	0.000	0.000	0.000
64	B	107	SER	0	0.002	-0.009	26.765	0.004	0.004	0.000	0.000	0.000	0.000
65	B	108	HIS	1	0.888	0.945	23.136	-0.060	-0.060	0.000	0.000	0.000	0.000
66	B	109	ALA	0	0.035	0.017	22.632	0.008	0.008	0.000	0.000	0.000	0.000
67	B	110	ASP	-1	-0.789	-0.879	22.309	0.116	0.116	0.000	0.000	0.000	0.000
68	B	111	ALA	0	-0.041	-0.031	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	112	ASP	-1	-0.704	-0.843	19.480	0.159	0.159	0.000	0.000	0.000	0.000
70	B	113	CYS	0	-0.066	-0.025	18.453	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	114	PHE	0	-0.005	0.001	20.307	0.001	0.001	0.000	0.000	0.000	0.000
72	B	115	VAL	0	0.032	0.031	22.092	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	116	CYS	0	-0.049	-0.015	24.603	0.004	0.004	0.000	0.000	0.000	0.000
74	B	117	VAL	0	0.013	0.007	26.647	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	118	PHE	0	-0.006	-0.010	28.266	0.003	0.003	0.000	0.000	0.000	0.000
76	B	119	LEU	0	-0.037	0.013	31.726	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	120	SER	0	0.054	0.021	34.121	0.003	0.003	0.000	0.000	0.000	0.000
78	B	121	ALA	0	-0.020	-0.006	34.311	0.001	0.001	0.000	0.000	0.000	0.000
79	B	122	GLY	0	0.033	0.015	32.871	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	123	GLU	-1	-0.898	-0.952	33.926	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	124	GLY	0	-0.019	-0.018	31.899	0.001	0.001	0.000	0.000	0.000	0.000
82	B	125	ASN	0	-0.005	-0.007	29.575	0.000	0.000	0.000	0.000	0.000	0.000
83	B	126	HIS	0	0.009	-0.004	30.768	0.004	0.004	0.000	0.000	0.000	0.000
84	B	127	ILE	0	0.017	0.001	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	128	TYR	0	-0.040	-0.026	34.473	0.000	0.000	0.000	0.000	0.000	0.000
86	B	129	ALA	0	0.016	0.015	37.765	0.001	0.001	0.000	0.000	0.000	0.000
87	B	130	TYR	0	-0.037	-0.036	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	131	ASP	-1	-0.803	-0.896	43.137	0.001	0.001	0.000	0.000	0.000	0.000
89	B	132	ALA	0	0.004	0.010	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	133	LYS	1	0.882	0.964	37.229	0.015	0.015	0.000	0.000	0.000	0.000
91	B	134	ILE	0	0.016	-0.001	33.570	0.001	0.001	0.000	0.000	0.000	0.000
92	B	135	GLU	-1	-0.875	-0.930	31.427	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	136	ILE	0	0.049	0.029	26.918	0.002	0.002	0.000	0.000	0.000	0.000
94	B	137	GLN	0	-0.027	-0.031	26.458	0.001	0.001	0.000	0.000	0.000	0.000
95	B	138	THR	0	0.006	0.008	27.276	0.002	0.002	0.000	0.000	0.000	0.000
96	B	139	LEU	0	-0.009	0.011	29.171	0.004	0.004	0.000	0.000	0.000	0.000
97	B	140	THR	0	-0.034	-0.022	23.634	0.002	0.002	0.000	0.000	0.000	0.000
98	B	141	GLY	0	0.034	0.010	24.101	0.003	0.003	0.000	0.000	0.000	0.000
99	B	142	LEU	0	-0.027	-0.008	24.649	0.003	0.003	0.000	0.000	0.000	0.000
100	B	143	PHE	0	0.016	-0.014	22.353	0.007	0.007	0.000	0.000	0.000	0.000
101	B	144	LYS	1	0.907	0.955	19.990	0.029	0.029	0.000	0.000	0.000	0.000
102	B	145	GLY	0	-0.002	-0.018	18.165	0.006	0.006	0.000	0.000	0.000	0.000
103	B	146	ASP	-1	-0.920	-0.978	19.133	0.024	0.024	0.000	0.000	0.000	0.000
104	B	147	LYS	1	0.935	0.988	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	148	CYS	0	-0.037	0.004	22.540	0.006	0.006	0.000	0.000	0.000	0.000
106	B	149	HIS	0	0.079	0.033	19.987	0.000	0.000	0.000	0.000	0.000	0.000
107	B	150	SER	0	0.019	0.001	20.012	0.007	0.007	0.000	0.000	0.000	0.000
108	B	151	LEU	0	0.016	-0.006	19.540	0.010	0.010	0.000	0.000	0.000	0.000
109	B	152	VAL	0	-0.011	0.018	15.128	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	153	GLY	0	-0.030	-0.002	12.633	0.028	0.028	0.000	0.000	0.000	0.000
111	B	154	LYS	1	0.773	0.891	13.054	-0.125	-0.125	0.000	0.000	0.000	0.000
112	B	155	PRO	0	0.000	0.004	14.706	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	156	LYS	1	0.810	0.926	16.349	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	157	ILE	0	-0.007	-0.014	18.942	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	158	PHE	0	0.023	0.004	21.075	0.008	0.008	0.000	0.000	0.000	0.000
116	B	159	ILE	0	-0.013	-0.009	23.518	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	160	ILE	0	0.004	0.011	25.988	0.005	0.005	0.000	0.000	0.000	0.000
118	B	161	GLN	0	-0.032	-0.039	28.650	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	162	ALA	0	0.035	0.018	31.420	0.002	0.002	0.000	0.000	0.000	0.000
120	B	163	CYS	0	-0.034	-0.004	33.641	0.002	0.002	0.000	0.000	0.000	0.000
121	B	200	LEU	0	0.001	-0.012	20.614	0.002	0.002	0.000	0.000	0.000	0.000
122	B	201	PRO	0	-0.017	0.002	23.485	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	202	ALA	0	0.022	-0.002	18.834	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	203	GLY	0	-0.013	-0.019	17.865	0.013	0.013	0.000	0.000	0.000	0.000
125	B	204	ALA	0	0.026	0.018	12.556	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	205	ASP	-1	-0.805	-0.852	11.642	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	206	PHE	0	0.005	0.006	13.953	0.026	0.026	0.000	0.000	0.000	0.000
128	B	207	LEU	0	-0.003	0.001	15.802	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	208	MET	0	-0.038	0.000	17.904	0.015	0.015	0.000	0.000	0.000	0.000
130	B	209	CYS	0	-0.006	-0.001	20.937	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	210	TYR	0	0.069	0.021	22.871	0.009	0.009	0.000	0.000	0.000	0.000
132	B	211	SER	0	0.054	0.018	26.158	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	212	VAL	0	-0.059	-0.026	29.006	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	213	ALA	0	0.016	0.027	26.885	0.001	0.001	0.000	0.000	0.000	0.000
135	B	222	THR	0	0.048	0.032	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	223	VAL	0	-0.015	-0.023	41.944	0.001	0.001	0.000	0.000	0.000	0.000
137	B	224	ASN	0	-0.063	-0.034	41.005	0.001	0.001	0.000	0.000	0.000	0.000
138	B	225	GLY	0	0.036	0.031	38.003	0.000	0.000	0.000	0.000	0.000	0.000
139	B	226	SER	0	-0.018	-0.018	35.002	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	227	TRP	0	0.034	0.001	34.083	0.000	0.000	0.000	0.000	0.000	0.000
141	B	228	TYR	0	0.067	0.031	25.110	0.002	0.002	0.000	0.000	0.000	0.000
142	B	229	ILE	0	0.023	0.028	30.301	0.000	0.000	0.000	0.000	0.000	0.000
143	B	230	GLN	0	0.011	0.001	31.651	0.002	0.002	0.000	0.000	0.000	0.000
144	B	231	ASP	-1	-0.791	-0.903	29.976	-0.026	-0.026	0.000	0.000	0.000	0.000
145	B	232	LEU	0	0.010	0.013	25.083	0.000	0.000	0.000	0.000	0.000	0.000
146	B	233	CYS	0	-0.034	-0.019	27.864	0.004	0.004	0.000	0.000	0.000	0.000
147	B	234	GLU	-1	-0.873	-0.917	30.474	-0.017	-0.017	0.000	0.000	0.000	0.000
148	B	235	MET	0	-0.041	-0.024	25.584	0.000	0.000	0.000	0.000	0.000	0.000
149	B	236	LEU	0	0.008	0.004	24.464	0.003	0.003	0.000	0.000	0.000	0.000
150	B	237	GLY	0	-0.045	-0.020	26.874	0.006	0.006	0.000	0.000	0.000	0.000
151	B	238	LYS	1	0.834	0.908	28.803	0.020	0.020	0.000	0.000	0.000	0.000
152	B	239	TYR	0	0.033	0.001	23.749	0.000	0.000	0.000	0.000	0.000	0.000
153	B	240	GLY	0	0.030	0.025	23.304	0.002	0.002	0.000	0.000	0.000	0.000
154	B	241	SER	0	-0.020	-0.001	22.579	0.004	0.004	0.000	0.000	0.000	0.000
155	B	242	SER	0	-0.021	-0.033	21.676	0.009	0.009	0.000	0.000	0.000	0.000
156	B	243	LEU	0	0.002	0.003	19.523	0.002	0.002	0.000	0.000	0.000	0.000
157	B	244	GLU	-1	-0.818	-0.877	13.142	-0.062	-0.062	0.000	0.000	0.000	0.000
158	B	245	PHE	0	0.062	0.003	16.572	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	246	THR	0	-0.027	-0.045	14.369	-0.013	-0.013	0.000	0.000	0.000	0.000
160	B	247	GLU	-1	-0.878	-0.920	16.612	-0.110	-0.110	0.000	0.000	0.000	0.000
161	B	248	LEU	0	-0.023	-0.017	18.013	0.003	0.003	0.000	0.000	0.000	0.000
162	B	249	LEU	0	-0.007	-0.015	18.880	0.003	0.003	0.000	0.000	0.000	0.000
163	B	250	THR	0	-0.014	-0.007	18.722	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.028	-0.018	21.342	0.003	0.003	0.000	0.000	0.000	0.000
165	B	252	VAL	0	-0.038	0.000	24.233	0.003	0.003	0.000	0.000	0.000	0.000
166	B	253	ASN	0	0.015	0.005	22.168	0.008	0.008	0.000	0.000	0.000	0.000
167	B	254	ARG	1	0.954	0.984	24.034	0.072	0.072	0.000	0.000	0.000	0.000
168	B	255	LYS	1	0.838	0.901	27.298	0.031	0.031	0.000	0.000	0.000	0.000
169	B	256	VAL	0	-0.013	0.001	29.305	0.003	0.003	0.000	0.000	0.000	0.000
170	B	257	SER	0	-0.090	-0.033	28.946	0.000	0.000	0.000	0.000	0.000	0.000
171	B	258	GLN	0	-0.046	-0.009	30.968	0.002	0.002	0.000	0.000	0.000	0.000
172	B	259	ARG	1	0.894	0.957	33.489	0.029	0.029	0.000	0.000	0.000	0.000
173	B	274	GLN	0	-0.025	-0.035	31.290	0.002	0.002	0.000	0.000	0.000	0.000
174	B	275	VAL	0	0.033	0.008	26.845	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	276	PRO	0	-0.018	0.011	25.998	0.000	0.000	0.000	0.000	0.000	0.000
176	B	277	CYS	0	-0.030	-0.011	22.648	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	278	PHE	0	0.019	0.006	15.874	0.010	0.010	0.000	0.000	0.000	0.000
178	B	279	ALA	0	0.011	0.012	18.078	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	280	SER	0	0.018	-0.011	12.566	0.017	0.017	0.000	0.000	0.000	0.000
180	B	281	MET	0	-0.022	-0.004	12.706	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	282	LEU	0	-0.024	-0.001	11.475	0.007	0.007	0.000	0.000	0.000	0.000
182	B	283	THR	0	-0.017	-0.018	6.852	-0.039	-0.039	0.000	0.000	0.000	0.000
183	B	284	LYS	1	0.856	0.943	6.380	-0.539	-0.539	0.000	0.000	0.000	0.000
184	B	285	LYS	1	0.879	0.944	8.226	0.122	0.122	0.000	0.000	0.000	0.000
185	B	286	LEU	0	0.011	0.000	10.840	0.063	0.063	0.000	0.000	0.000	0.000
186	B	287	HIS	0	0.000	0.006	14.317	0.004	0.004	0.000	0.000	0.000	0.000
187	B	288	PHE	0	0.014	-0.003	17.297	0.018	0.018	0.000	0.000	0.000	0.000
188	B	289	PHE	0	-0.005	0.008	17.179	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	290	PRO	0	0.019	-0.005	22.178	0.007	0.007	0.000	0.000	0.000	0.000
190	B	291	LYS	1	0.830	0.924	22.457	-0.129	-0.129	0.000	0.000	0.000	0.000
191	B	292	SER	0	0.012	0.018	25.272	-0.001	-0.001	0.000	0.000	0.000	0.000

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