FMO DATABASE

FMODB ID: QYRNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2208804.695555
FMO2-HF: Nuclear repulsion	2131304.32959
FMO2-HF: Total energy	-77500.365965
FMO2-MP2: Total energy	-77720.344277

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.
0.793	4.225	0.098	-1.252	-2.279	0.005

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 : 0.021 / q_NPA : 0.010

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	0.006	0.010	3.097	-0.679	2.586	0.094	-1.239	-2.121	0.005
4	B	34	ALA	0	-0.047	-0.032	3.959	0.222	0.389	0.004	-0.013	-0.158	0.000
5	B	35	GLU	-1	-0.798	-0.865	5.549	1.028	1.028	0.000	0.000	0.000	0.000
6	B	36	LYS	1	0.861	0.919	7.711	0.333	0.333	0.000	0.000	0.000	0.000
7	B	37	TYR	0	0.000	-0.024	10.772	0.062	0.062	0.000	0.000	0.000	0.000
8	B	38	LYS	1	0.842	0.908	12.447	-0.042	-0.042	0.000	0.000	0.000	0.000
9	B	39	MET	0	-0.022	-0.010	14.838	0.010	0.010	0.000	0.000	0.000	0.000
10	B	40	ASP	-1	-0.815	-0.895	17.123	-0.027	-0.027	0.000	0.000	0.000	0.000
11	B	41	HIS	0	-0.038	0.002	17.412	0.030	0.030	0.000	0.000	0.000	0.000
12	B	42	ARG	1	0.864	0.919	21.772	-0.033	-0.033	0.000	0.000	0.000	0.000
13	B	43	ARG	1	0.830	0.892	25.238	-0.027	-0.027	0.000	0.000	0.000	0.000
14	B	44	ARG	1	0.866	0.918	21.518	0.069	0.069	0.000	0.000	0.000	0.000
15	B	45	GLY	0	0.047	0.011	22.803	0.006	0.006	0.000	0.000	0.000	0.000
16	B	46	ILE	0	-0.035	-0.009	25.146	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	47	ALA	0	0.004	0.001	26.258	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	48	LEU	0	-0.005	-0.005	28.275	0.000	0.000	0.000	0.000	0.000	0.000
19	B	49	ILE	0	-0.001	-0.013	29.838	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	50	PHE	0	0.015	0.000	31.078	0.002	0.002	0.000	0.000	0.000	0.000
21	B	51	ASN	0	-0.020	-0.024	34.613	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	52	HIS	0	0.010	0.011	37.195	0.003	0.003	0.000	0.000	0.000	0.000
23	B	66	GLY	0	0.053	0.018	41.358	0.001	0.001	0.000	0.000	0.000	0.000
24	B	67	THR	0	0.042	0.007	38.431	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	68	CYS	0	-0.017	-0.001	38.292	0.001	0.001	0.000	0.000	0.000	0.000
26	B	69	ALA	0	0.038	0.024	39.042	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	70	ASP	-1	-0.743	-0.852	34.689	-0.045	-0.045	0.000	0.000	0.000	0.000
28	B	71	ARG	1	0.882	0.911	34.453	0.020	0.020	0.000	0.000	0.000	0.000
29	B	72	ASP	-1	-0.794	-0.853	35.092	-0.028	-0.028	0.000	0.000	0.000	0.000
30	B	73	ASN	0	-0.006	-0.004	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	74	LEU	0	0.040	0.010	29.154	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	75	THR	0	0.002	-0.015	31.341	0.000	0.000	0.000	0.000	0.000	0.000
33	B	76	ARG	1	0.871	0.945	33.018	0.054	0.054	0.000	0.000	0.000	0.000
34	B	77	ARG	1	0.824	0.916	29.196	0.070	0.070	0.000	0.000	0.000	0.000
35	B	78	PHE	0	0.014	-0.001	25.078	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	79	SER	0	0.008	-0.013	28.697	0.002	0.002	0.000	0.000	0.000	0.000
37	B	80	ASP	-1	-0.862	-0.922	30.008	-0.060	-0.060	0.000	0.000	0.000	0.000
38	B	81	LEU	0	-0.037	-0.006	24.147	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	82	GLY	0	0.002	0.012	25.859	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	83	PHE	0	-0.059	-0.039	22.355	0.005	0.005	0.000	0.000	0.000	0.000
41	B	84	GLU	-1	-0.854	-0.919	28.008	0.004	0.004	0.000	0.000	0.000	0.000
42	B	85	VAL	0	-0.013	-0.016	30.536	0.003	0.003	0.000	0.000	0.000	0.000
43	B	86	LYS	1	0.840	0.917	32.047	0.001	0.001	0.000	0.000	0.000	0.000
44	B	87	CYS	0	-0.032	-0.001	33.685	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	88	PHE	0	0.030	0.007	33.461	0.003	0.003	0.000	0.000	0.000	0.000
46	B	89	ASN	0	0.014	-0.013	38.098	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	90	ASP	-1	-0.855	-0.907	40.650	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	91	LEU	0	-0.007	0.016	37.543	0.002	0.002	0.000	0.000	0.000	0.000
49	B	92	LYS	1	0.881	0.927	41.196	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	93	ALA	0	0.022	-0.014	38.719	0.001	0.001	0.000	0.000	0.000	0.000
51	B	94	GLU	-1	-0.895	-0.933	38.316	0.014	0.014	0.000	0.000	0.000	0.000
52	B	95	GLU	-1	-0.821	-0.914	39.395	0.012	0.012	0.000	0.000	0.000	0.000
53	B	96	LEU	0	-0.034	-0.014	33.762	0.001	0.001	0.000	0.000	0.000	0.000
54	B	97	LEU	0	-0.009	-0.022	33.657	0.001	0.001	0.000	0.000	0.000	0.000
55	B	98	LEU	0	-0.008	0.016	34.538	0.003	0.003	0.000	0.000	0.000	0.000
56	B	99	LYS	1	0.823	0.903	35.356	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	100	ILE	0	-0.035	-0.021	28.736	0.001	0.001	0.000	0.000	0.000	0.000
58	B	101	HIS	0	0.021	0.018	30.475	0.001	0.001	0.000	0.000	0.000	0.000
59	B	102	GLU	-1	-0.788	-0.874	31.442	0.022	0.022	0.000	0.000	0.000	0.000
60	B	103	VAL	0	-0.014	-0.014	28.381	0.003	0.003	0.000	0.000	0.000	0.000
61	B	104	SER	0	-0.081	-0.048	27.079	0.003	0.003	0.000	0.000	0.000	0.000
62	B	105	THR	0	0.005	-0.010	27.015	0.007	0.007	0.000	0.000	0.000	0.000
63	B	106	VAL	0	-0.023	0.008	29.200	0.005	0.005	0.000	0.000	0.000	0.000
64	B	107	SER	0	-0.019	-0.013	26.811	0.004	0.004	0.000	0.000	0.000	0.000
65	B	108	HIS	1	0.881	0.930	22.928	-0.053	-0.053	0.000	0.000	0.000	0.000
66	B	109	ALA	0	0.033	0.023	22.305	0.001	0.001	0.000	0.000	0.000	0.000
67	B	110	ASP	-1	-0.781	-0.851	22.225	0.037	0.037	0.000	0.000	0.000	0.000
68	B	111	ALA	0	-0.006	-0.010	23.055	-0.012	-0.012	0.000	0.000	0.000	0.000
69	B	112	ASP	-1	-0.746	-0.860	19.288	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	113	CYS	0	-0.086	-0.033	18.225	0.001	0.001	0.000	0.000	0.000	0.000
71	B	114	PHE	0	0.014	0.005	20.027	0.006	0.006	0.000	0.000	0.000	0.000
72	B	115	VAL	0	0.025	0.029	21.824	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	116	CYS	0	-0.050	-0.002	24.433	0.008	0.008	0.000	0.000	0.000	0.000
74	B	117	VAL	0	-0.015	-0.001	26.380	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	118	PHE	0	0.025	0.005	27.989	0.005	0.005	0.000	0.000	0.000	0.000
76	B	119	LEU	0	-0.057	-0.014	31.579	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	120	SER	0	0.053	0.028	34.098	0.002	0.002	0.000	0.000	0.000	0.000
78	B	121	ALA	0	0.011	-0.010	34.451	0.002	0.002	0.000	0.000	0.000	0.000
79	B	122	GLY	0	0.023	0.000	32.847	0.001	0.001	0.000	0.000	0.000	0.000
80	B	123	GLU	-1	-0.882	-0.930	33.932	-0.024	-0.024	0.000	0.000	0.000	0.000
81	B	124	GLY	0	0.038	0.029	32.143	0.004	0.004	0.000	0.000	0.000	0.000
82	B	125	ASN	0	-0.040	-0.021	29.206	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	126	HIS	0	-0.027	-0.030	30.297	0.003	0.003	0.000	0.000	0.000	0.000
84	B	127	ILE	0	0.006	0.006	31.056	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	128	TYR	0	-0.016	-0.028	33.811	0.003	0.003	0.000	0.000	0.000	0.000
86	B	129	ALA	0	0.026	0.018	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	130	TYR	0	-0.021	-0.020	39.542	0.000	0.000	0.000	0.000	0.000	0.000
88	B	131	ASP	-1	-0.800	-0.890	42.845	0.005	0.005	0.000	0.000	0.000	0.000
89	B	132	ALA	0	-0.015	0.001	40.594	0.001	0.001	0.000	0.000	0.000	0.000
90	B	133	LYS	1	0.864	0.949	36.222	0.004	0.004	0.000	0.000	0.000	0.000
91	B	134	ILE	0	0.006	-0.006	33.301	0.003	0.003	0.000	0.000	0.000	0.000
92	B	135	GLU	-1	-0.765	-0.856	31.341	0.009	0.009	0.000	0.000	0.000	0.000
93	B	136	ILE	0	0.051	0.025	26.522	0.003	0.003	0.000	0.000	0.000	0.000
94	B	137	GLN	0	-0.050	-0.038	26.275	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	138	THR	0	-0.021	-0.015	26.985	0.006	0.006	0.000	0.000	0.000	0.000
96	B	139	LEU	0	-0.018	0.003	28.834	0.004	0.004	0.000	0.000	0.000	0.000
97	B	140	THR	0	-0.025	-0.033	23.414	0.003	0.003	0.000	0.000	0.000	0.000
98	B	141	GLY	0	0.014	0.006	23.757	0.005	0.005	0.000	0.000	0.000	0.000
99	B	142	LEU	0	-0.027	-0.011	24.615	0.009	0.009	0.000	0.000	0.000	0.000
100	B	143	PHE	0	0.023	-0.003	22.122	0.005	0.005	0.000	0.000	0.000	0.000
101	B	144	LYS	1	0.894	0.954	19.766	-0.049	-0.049	0.000	0.000	0.000	0.000
102	B	145	GLY	0	0.009	-0.007	18.025	0.003	0.003	0.000	0.000	0.000	0.000
103	B	146	ASP	-1	-0.889	-0.961	18.982	0.099	0.099	0.000	0.000	0.000	0.000
104	B	147	LYS	1	0.872	0.948	21.925	-0.068	-0.068	0.000	0.000	0.000	0.000
105	B	148	CYS	0	-0.026	0.002	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	149	HIS	0	0.072	0.034	20.376	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	150	SER	0	0.003	-0.005	19.827	0.006	0.006	0.000	0.000	0.000	0.000
108	B	151	LEU	0	0.001	-0.004	19.055	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	152	VAL	0	0.018	0.018	14.853	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	153	GLY	0	0.007	0.014	12.237	0.019	0.019	0.000	0.000	0.000	0.000
111	B	154	LYS	1	0.792	0.917	13.057	-0.084	-0.084	0.000	0.000	0.000	0.000
112	B	155	PRO	0	-0.004	0.006	14.654	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	156	LYS	1	0.774	0.891	15.787	-0.043	-0.043	0.000	0.000	0.000	0.000
114	B	157	ILE	0	-0.006	0.000	18.800	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	158	PHE	0	0.029	0.000	20.783	0.008	0.008	0.000	0.000	0.000	0.000
116	B	159	ILE	0	-0.020	-0.011	23.421	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	160	ILE	0	0.019	0.007	25.732	0.006	0.006	0.000	0.000	0.000	0.000
118	B	161	GLN	0	-0.039	-0.041	28.448	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	162	ALA	0	0.032	0.027	31.424	0.003	0.003	0.000	0.000	0.000	0.000
120	B	163	CYS	0	-0.068	-0.029	33.602	0.000	0.000	0.000	0.000	0.000	0.000
121	B	200	LEU	0	0.022	0.018	20.548	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	201	PRO	0	-0.037	-0.013	23.378	0.008	0.008	0.000	0.000	0.000	0.000
123	B	202	ALA	0	0.035	-0.008	18.688	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	203	GLY	0	-0.012	-0.028	17.535	0.016	0.016	0.000	0.000	0.000	0.000
125	B	204	ALA	0	0.044	0.023	12.713	-0.019	-0.019	0.000	0.000	0.000	0.000
126	B	205	ASP	-1	-0.788	-0.871	11.413	0.068	0.068	0.000	0.000	0.000	0.000
127	B	206	PHE	0	0.001	0.002	13.699	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	207	LEU	0	-0.020	-0.013	15.524	-0.022	-0.022	0.000	0.000	0.000	0.000
129	B	208	MET	0	-0.002	0.034	17.649	0.009	0.009	0.000	0.000	0.000	0.000
130	B	209	CYS	0	-0.029	-0.020	20.412	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	210	TYR	0	0.068	0.020	22.284	0.012	0.012	0.000	0.000	0.000	0.000
132	B	211	SER	0	0.051	0.014	26.037	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	212	VAL	0	-0.035	-0.011	28.800	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	213	ALA	0	-0.027	-0.003	26.584	0.007	0.007	0.000	0.000	0.000	0.000
135	B	222	THR	0	0.011	0.006	40.130	0.001	0.001	0.000	0.000	0.000	0.000
136	B	223	VAL	0	0.032	0.005	41.559	0.000	0.000	0.000	0.000	0.000	0.000
137	B	224	ASN	0	-0.034	-0.017	40.853	0.001	0.001	0.000	0.000	0.000	0.000
138	B	225	GLY	0	0.037	0.032	37.619	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	226	SER	0	-0.050	-0.066	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	227	TRP	0	0.023	-0.007	33.971	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	228	TYR	0	0.060	0.032	24.868	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	229	ILE	0	0.016	0.019	29.760	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	230	GLN	0	0.021	0.008	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	231	ASP	-1	-0.739	-0.852	29.334	-0.080	-0.080	0.000	0.000	0.000	0.000
145	B	232	LEU	0	0.019	0.009	24.824	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	233	CYS	0	-0.029	-0.012	27.713	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	234	GLU	-1	-0.836	-0.895	30.363	-0.090	-0.090	0.000	0.000	0.000	0.000
148	B	235	MET	0	-0.020	-0.008	25.070	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	236	LEU	0	0.015	-0.005	23.919	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	237	GLY	0	-0.039	-0.028	26.374	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	238	LYS	1	0.823	0.906	28.141	0.098	0.098	0.000	0.000	0.000	0.000
152	B	239	TYR	0	0.043	0.006	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	240	GLY	0	0.036	0.028	22.792	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	241	SER	0	-0.021	-0.007	22.070	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	242	SER	0	-0.019	-0.018	21.142	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	243	LEU	0	-0.002	-0.010	19.138	-0.027	-0.027	0.000	0.000	0.000	0.000
157	B	244	GLU	-1	-0.812	-0.864	12.579	-0.259	-0.259	0.000	0.000	0.000	0.000
158	B	245	PHE	0	0.055	0.002	16.253	0.011	0.011	0.000	0.000	0.000	0.000
159	B	246	THR	0	0.002	-0.024	13.555	0.009	0.009	0.000	0.000	0.000	0.000
160	B	247	GLU	-1	-0.762	-0.871	16.395	-0.197	-0.197	0.000	0.000	0.000	0.000
161	B	248	LEU	0	-0.056	-0.016	18.144	0.019	0.019	0.000	0.000	0.000	0.000
162	B	249	LEU	0	0.021	-0.004	18.633	0.014	0.014	0.000	0.000	0.000	0.000
163	B	250	THR	0	-0.031	-0.021	18.570	0.015	0.015	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.048	-0.026	21.273	0.009	0.009	0.000	0.000	0.000	0.000
165	B	252	VAL	0	-0.043	-0.005	24.061	0.010	0.010	0.000	0.000	0.000	0.000
166	B	253	ASN	0	0.015	-0.001	21.503	0.015	0.015	0.000	0.000	0.000	0.000
167	B	254	ARG	1	0.859	0.947	21.999	0.170	0.170	0.000	0.000	0.000	0.000
168	B	255	LYS	1	0.806	0.889	26.847	0.093	0.093	0.000	0.000	0.000	0.000
169	B	256	VAL	0	-0.032	-0.015	29.141	0.006	0.006	0.000	0.000	0.000	0.000
170	B	257	SER	0	-0.020	-0.024	28.391	0.004	0.004	0.000	0.000	0.000	0.000
171	B	258	GLN	0	-0.084	-0.024	30.616	0.000	0.000	0.000	0.000	0.000	0.000
172	B	259	ARG	1	0.804	0.907	33.154	0.068	0.068	0.000	0.000	0.000	0.000
173	B	274	GLN	0	-0.018	-0.032	31.313	0.002	0.002	0.000	0.000	0.000	0.000
174	B	275	VAL	0	0.058	0.020	26.705	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	276	PRO	0	-0.039	-0.001	25.995	0.005	0.005	0.000	0.000	0.000	0.000
176	B	277	CYS	0	-0.033	-0.005	22.516	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	278	PHE	0	0.004	-0.007	15.840	0.007	0.007	0.000	0.000	0.000	0.000
178	B	279	ALA	0	0.015	0.011	17.711	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	280	SER	0	-0.002	-0.006	12.363	0.020	0.020	0.000	0.000	0.000	0.000
180	B	281	MET	0	-0.015	0.013	12.537	0.007	0.007	0.000	0.000	0.000	0.000
181	B	282	LEU	0	-0.052	-0.013	11.021	0.029	0.029	0.000	0.000	0.000	0.000
182	B	283	THR	0	-0.022	-0.021	6.883	-0.041	-0.041	0.000	0.000	0.000	0.000
183	B	284	LYS	1	0.782	0.888	5.986	-0.664	-0.664	0.000	0.000	0.000	0.000
184	B	285	LYS	1	0.864	0.924	7.173	0.672	0.672	0.000	0.000	0.000	0.000
185	B	286	LEU	0	-0.011	-0.014	10.423	0.057	0.057	0.000	0.000	0.000	0.000
186	B	287	HIS	0	0.064	0.040	14.110	-0.034	-0.034	0.000	0.000	0.000	0.000
187	B	288	PHE	0	-0.003	-0.005	17.199	0.018	0.018	0.000	0.000	0.000	0.000
188	B	289	PHE	0	0.019	0.009	16.680	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	290	PRO	0	0.010	0.007	21.950	0.014	0.014	0.000	0.000	0.000	0.000
190	B	291	LYS	1	0.812	0.897	21.971	0.023	0.023	0.000	0.000	0.000	0.000
191	B	292	SER	0	0.002	0.009	24.805	0.000	0.000	0.000	0.000	0.000	0.000

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