FMO DATABASE

FMODB ID: LZ419

Calculation Name: 1K88-B-Xray372

Preferred Name: Caspase-7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1K88

Chain ID: B

ChEMBL ID: CHEMBL3468

UniProt ID: P55210

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3051007.763197
FMO2-HF: Nuclear repulsion	2955737.825423
FMO2-HF: Total energy	-95269.937774
FMO2-MP2: Total energy	-95542.104401

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:56:PRO)

Summations of interaction energy for fragment #1(B:56:PRO)

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.
-18.408	-11.393	4.761	-5.16	-6.617	0.004

Interaction energy analysis for fragmet #1(B:56:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.016

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	58	TYR	0	-0.033	-0.033	2.607	-9.242	-4.687	1.226	-2.218	-3.563	0.026
4	B	59	GLN	0	0.022	0.021	2.295	-6.894	-4.416	3.536	-2.938	-3.077	-0.022
5	B	60	TYR	0	-0.005	-0.048	4.831	-0.257	-0.275	-0.001	-0.004	0.023	0.000
6	B	61	ASN	0	0.019	0.015	6.843	-0.405	-0.405	0.000	0.000	0.000	0.000
7	B	62	MET	0	0.032	0.013	8.046	0.195	0.195	0.000	0.000	0.000	0.000
8	B	63	ASN	0	-0.064	-0.024	9.727	0.001	0.001	0.000	0.000	0.000	0.000
9	B	64	PHE	0	-0.043	-0.021	11.514	0.072	0.072	0.000	0.000	0.000	0.000
10	B	65	GLU	-1	-0.875	-0.913	15.013	-0.145	-0.145	0.000	0.000	0.000	0.000
11	B	66	LYS	1	0.890	0.946	18.350	0.131	0.131	0.000	0.000	0.000	0.000
12	B	67	LEU	0	0.052	0.035	14.877	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	68	GLY	0	0.096	0.039	16.599	0.010	0.010	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.793	0.887	19.372	0.059	0.059	0.000	0.000	0.000	0.000
15	B	70	CYS	0	-0.041	-0.009	21.892	0.006	0.006	0.000	0.000	0.000	0.000
16	B	71	ILE	0	-0.016	-0.009	23.655	0.003	0.003	0.000	0.000	0.000	0.000
17	B	72	ILE	0	0.030	0.015	26.668	0.003	0.003	0.000	0.000	0.000	0.000
18	B	73	ILE	0	-0.001	-0.001	29.127	0.002	0.002	0.000	0.000	0.000	0.000
19	B	74	ASN	0	0.003	-0.003	32.261	0.002	0.002	0.000	0.000	0.000	0.000
20	B	75	ASN	0	-0.018	-0.010	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	76	LYS	1	0.872	0.926	37.620	0.032	0.032	0.000	0.000	0.000	0.000
22	B	77	ASN	0	-0.079	-0.079	40.246	0.002	0.002	0.000	0.000	0.000	0.000
23	B	78	PHE	0	-0.011	-0.007	39.161	0.000	0.000	0.000	0.000	0.000	0.000
24	B	79	ASP	-1	-0.812	-0.887	44.893	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	80	LYS	1	1.006	0.988	47.980	0.007	0.007	0.000	0.000	0.000	0.000
26	B	81	VAL	0	-0.049	-0.027	50.120	0.001	0.001	0.000	0.000	0.000	0.000
27	B	82	THR	0	-0.007	-0.007	45.059	0.001	0.001	0.000	0.000	0.000	0.000
28	B	83	GLY	0	0.004	0.015	47.275	0.001	0.001	0.000	0.000	0.000	0.000
29	B	84	MET	0	-0.024	0.011	42.250	0.000	0.000	0.000	0.000	0.000	0.000
30	B	85	GLY	0	0.006	0.004	45.223	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	86	VAL	0	-0.034	-0.024	43.780	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	87	ARG	1	0.886	0.959	34.956	0.023	0.023	0.000	0.000	0.000	0.000
33	B	88	ASN	0	-0.012	-0.021	40.104	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	89	GLY	0	0.063	0.027	38.399	0.001	0.001	0.000	0.000	0.000	0.000
35	B	90	THR	0	0.041	0.018	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	91	ASP	-1	-0.796	-0.885	34.901	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	92	LYS	1	0.826	0.930	34.291	0.055	0.055	0.000	0.000	0.000	0.000
38	B	93	ASP	-1	-0.715	-0.848	31.519	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	94	ALA	0	-0.001	0.002	30.523	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	95	GLU	-1	-0.870	-0.951	30.598	-0.077	-0.077	0.000	0.000	0.000	0.000
41	B	96	ALA	0	0.008	0.017	29.138	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	97	LEU	0	0.076	0.022	25.513	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	98	PHE	0	-0.017	-0.007	25.658	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	99	LYS	1	0.805	0.906	26.490	0.072	0.072	0.000	0.000	0.000	0.000
45	B	100	CYS	0	-0.006	0.017	22.905	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	101	PHE	0	0.061	0.000	20.030	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	102	ARG	1	0.963	0.989	21.607	0.106	0.106	0.000	0.000	0.000	0.000
48	B	103	SER	0	-0.115	-0.068	22.193	-0.019	-0.019	0.000	0.000	0.000	0.000
49	B	104	LEU	0	-0.053	-0.029	16.875	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	105	GLY	0	0.022	0.019	17.624	-0.033	-0.033	0.000	0.000	0.000	0.000
51	B	106	PHE	0	-0.045	-0.027	17.014	0.002	0.002	0.000	0.000	0.000	0.000
52	B	107	ASP	-1	-0.895	-0.940	21.015	-0.126	-0.126	0.000	0.000	0.000	0.000
53	B	108	VAL	0	-0.066	-0.053	24.237	0.010	0.010	0.000	0.000	0.000	0.000
54	B	109	ILE	0	-0.023	-0.002	26.373	0.004	0.004	0.000	0.000	0.000	0.000
55	B	110	VAL	0	-0.015	-0.010	29.512	0.002	0.002	0.000	0.000	0.000	0.000
56	B	111	TYR	0	-0.002	-0.003	30.749	0.002	0.002	0.000	0.000	0.000	0.000
57	B	112	ASN	0	0.027	-0.005	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	113	ASP	-1	-0.769	-0.850	37.472	-0.023	-0.023	0.000	0.000	0.000	0.000
59	B	114	CYS	0	-0.046	-0.013	36.967	0.001	0.001	0.000	0.000	0.000	0.000
60	B	115	SER	0	0.036	0.024	39.015	0.001	0.001	0.000	0.000	0.000	0.000
61	B	116	CYS	0	0.025	-0.001	38.828	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	117	ALA	0	0.001	0.002	38.219	0.000	0.000	0.000	0.000	0.000	0.000
63	B	118	LYS	1	0.835	0.923	36.267	0.018	0.018	0.000	0.000	0.000	0.000
64	B	119	MET	0	0.031	0.027	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	120	GLN	0	0.063	0.019	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	121	ASP	-1	-0.872	-0.920	34.049	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.051	-0.017	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	123	LEU	0	0.019	0.009	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	124	LYS	1	0.804	0.902	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	125	LYS	1	0.939	0.963	30.586	0.011	0.011	0.000	0.000	0.000	0.000
71	B	126	ALA	0	0.054	0.047	27.032	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	127	SER	0	-0.110	-0.061	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	128	GLU	-1	-0.815	-0.907	27.255	0.004	0.004	0.000	0.000	0.000	0.000
74	B	129	GLU	-1	-0.828	-0.872	26.484	-0.052	-0.052	0.000	0.000	0.000	0.000
75	B	130	ASP	-1	-0.813	-0.894	23.965	-0.039	-0.039	0.000	0.000	0.000	0.000
76	B	131	HIS	0	-0.047	-0.043	20.412	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	132	THR	0	-0.002	-0.042	19.532	-0.010	-0.010	0.000	0.000	0.000	0.000
78	B	133	ASN	0	-0.096	-0.056	18.493	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	134	ALA	0	0.022	0.006	17.815	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	135	ALA	0	0.005	0.013	12.536	0.013	0.013	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.072	-0.042	14.111	0.028	0.028	0.000	0.000	0.000	0.000
82	B	137	PHE	0	0.021	0.014	16.009	0.000	0.000	0.000	0.000	0.000	0.000
83	B	138	ALA	0	0.005	0.012	19.378	0.010	0.010	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.054	-0.012	21.153	0.002	0.002	0.000	0.000	0.000	0.000
85	B	140	ILE	0	0.013	0.003	23.597	0.005	0.005	0.000	0.000	0.000	0.000
86	B	141	LEU	0	-0.029	-0.016	26.701	0.001	0.001	0.000	0.000	0.000	0.000
87	B	142	LEU	0	0.005	0.012	29.686	0.002	0.002	0.000	0.000	0.000	0.000
88	B	143	SER	0	-0.013	-0.036	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	144	HIS	0	0.032	0.023	35.975	0.001	0.001	0.000	0.000	0.000	0.000
90	B	145	GLY	0	-0.026	-0.027	36.139	0.000	0.000	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.814	-0.873	37.208	0.008	0.008	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.784	-0.858	36.186	0.023	0.023	0.000	0.000	0.000	0.000
93	B	148	ASN	0	-0.062	-0.055	34.063	0.004	0.004	0.000	0.000	0.000	0.000
94	B	149	VAL	0	-0.005	-0.025	35.151	0.001	0.001	0.000	0.000	0.000	0.000
95	B	150	ILE	0	0.004	0.005	32.926	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	151	TYR	0	-0.008	-0.028	36.174	0.001	0.001	0.000	0.000	0.000	0.000
97	B	152	GLY	0	0.031	0.028	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	153	LYS	1	0.810	0.865	39.730	0.014	0.014	0.000	0.000	0.000	0.000
99	B	154	ASP	-1	-0.789	-0.892	42.792	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	155	GLY	0	-0.007	-0.004	43.020	0.002	0.002	0.000	0.000	0.000	0.000
101	B	156	VAL	0	0.019	0.016	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	157	THR	0	0.022	0.012	36.742	0.001	0.001	0.000	0.000	0.000	0.000
103	B	158	PRO	0	0.008	0.000	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	159	ILE	0	0.082	0.035	29.538	0.000	0.000	0.000	0.000	0.000	0.000
105	B	160	LYS	1	0.866	0.928	29.919	-0.060	-0.060	0.000	0.000	0.000	0.000
106	B	161	ASP	-1	-0.886	-0.952	30.497	0.030	0.030	0.000	0.000	0.000	0.000
107	B	162	LEU	0	-0.022	0.001	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	163	THR	0	0.008	-0.008	25.977	0.000	0.000	0.000	0.000	0.000	0.000
109	B	164	ALA	0	-0.026	-0.015	26.527	0.003	0.003	0.000	0.000	0.000	0.000
110	B	165	HIS	0	-0.065	-0.033	27.755	0.008	0.008	0.000	0.000	0.000	0.000
111	B	166	PHE	0	0.082	0.024	23.215	0.000	0.000	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.847	0.953	23.190	-0.077	-0.077	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.115	0.035	22.738	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	169	ALA	0	-0.095	-0.053	23.393	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	170	ARG	1	0.885	0.929	26.993	-0.042	-0.042	0.000	0.000	0.000	0.000
116	B	171	CYS	0	0.060	0.048	24.010	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	172	LYS	1	0.887	0.927	22.802	-0.049	-0.049	0.000	0.000	0.000	0.000
118	B	173	THR	0	0.025	0.023	21.296	0.007	0.007	0.000	0.000	0.000	0.000
119	B	174	LEU	0	-0.002	0.003	18.713	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	175	LEU	0	-0.021	-0.001	18.257	0.013	0.013	0.000	0.000	0.000	0.000
121	B	176	GLU	-1	-0.959	-0.973	13.692	0.183	0.183	0.000	0.000	0.000	0.000
122	B	177	LYS	1	0.829	0.952	13.189	0.070	0.070	0.000	0.000	0.000	0.000
123	B	178	PRO	0	-0.040	-0.004	11.983	0.029	0.029	0.000	0.000	0.000	0.000
124	B	179	LYS	1	0.836	0.929	15.011	-0.100	-0.100	0.000	0.000	0.000	0.000
125	B	180	LEU	0	-0.008	-0.012	15.554	0.018	0.018	0.000	0.000	0.000	0.000
126	B	181	PHE	0	0.015	0.000	19.585	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	182	PHE	0	0.042	0.013	18.926	0.008	0.008	0.000	0.000	0.000	0.000
128	B	183	ILE	0	-0.027	-0.020	24.561	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	184	GLN	0	0.026	0.015	28.188	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	185	ALA	0	-0.003	-0.004	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	186	ALA	0	0.051	0.003	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	187	ARG	1	0.843	0.906	36.277	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	188	GLY	0	-0.018	-0.018	39.528	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	189	THR	0	0.023	0.026	42.443	0.001	0.001	0.000	0.000	0.000	0.000
135	B	204	ASP	-1	-0.837	-0.920	37.789	0.013	0.013	0.000	0.000	0.000	0.000
136	B	205	THR	0	-0.039	-0.016	32.951	0.000	0.000	0.000	0.000	0.000	0.000
137	B	206	ASP	-1	-0.810	-0.894	32.515	0.018	0.018	0.000	0.000	0.000	0.000
138	B	207	ALA	0	-0.017	-0.008	32.918	0.003	0.003	0.000	0.000	0.000	0.000
139	B	208	ASN	0	0.036	0.002	28.102	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	209	PRO	0	0.034	0.004	28.285	0.006	0.006	0.000	0.000	0.000	0.000
141	B	210	ARG	1	0.952	0.991	20.487	-0.137	-0.137	0.000	0.000	0.000	0.000
142	B	211	TYR	0	0.013	-0.015	27.953	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	212	LYS	1	0.811	0.955	30.590	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	213	ILE	0	0.069	0.012	24.814	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	214	PRO	0	-0.077	-0.018	24.760	0.008	0.008	0.000	0.000	0.000	0.000
146	B	215	VAL	0	-0.020	-0.020	23.471	0.006	0.006	0.000	0.000	0.000	0.000
147	B	216	GLU	-1	-0.857	-0.924	21.587	0.098	0.098	0.000	0.000	0.000	0.000
148	B	217	ALA	0	0.041	0.015	16.928	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	218	ASP	-1	-0.768	-0.849	14.058	0.233	0.233	0.000	0.000	0.000	0.000
150	B	219	PHE	0	-0.015	0.009	16.384	-0.046	-0.046	0.000	0.000	0.000	0.000
151	B	220	LEU	0	0.003	-0.011	16.134	0.024	0.024	0.000	0.000	0.000	0.000
152	B	221	PHE	0	-0.020	-0.017	19.387	-0.022	-0.022	0.000	0.000	0.000	0.000
153	B	222	ALA	0	0.035	0.026	21.735	0.008	0.008	0.000	0.000	0.000	0.000
154	B	223	TYR	0	-0.041	-0.011	23.603	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	224	SER	0	-0.001	-0.006	27.347	0.003	0.003	0.000	0.000	0.000	0.000
156	B	225	THR	0	-0.055	-0.038	29.478	0.003	0.003	0.000	0.000	0.000	0.000
157	B	226	VAL	0	0.038	0.021	31.264	0.000	0.000	0.000	0.000	0.000	0.000
158	B	227	PRO	0	0.027	0.025	33.896	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	228	GLY	0	-0.054	-0.019	36.578	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	229	TYR	0	-0.006	-0.027	37.319	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	230	TYR	0	0.059	0.042	40.526	0.000	0.000	0.000	0.000	0.000	0.000
162	B	231	SER	0	-0.010	-0.028	41.241	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	232	TRP	0	-0.003	0.037	43.117	0.001	0.001	0.000	0.000	0.000	0.000
164	B	233	ARG	1	0.880	0.891	43.881	0.027	0.027	0.000	0.000	0.000	0.000
165	B	234	SER	0	-0.023	0.034	42.790	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	PRO	0	0.035	-0.001	38.555	0.000	0.000	0.000	0.000	0.000	0.000
167	B	236	GLY	0	0.027	0.017	39.268	0.000	0.000	0.000	0.000	0.000	0.000
168	B	237	ARG	1	0.937	0.960	37.688	0.035	0.035	0.000	0.000	0.000	0.000
169	B	238	GLY	0	0.028	0.020	34.730	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	239	SER	0	-0.040	-0.034	32.162	0.002	0.002	0.000	0.000	0.000	0.000
171	B	240	TRP	0	0.050	0.018	31.807	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	241	PHE	0	0.047	0.029	24.549	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	242	VAL	0	0.010	0.007	27.239	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	243	GLN	0	-0.002	-0.017	27.504	-0.013	-0.013	0.000	0.000	0.000	0.000
175	B	244	ALA	0	-0.040	-0.010	26.180	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	245	LEU	0	-0.002	-0.006	21.246	-0.011	-0.011	0.000	0.000	0.000	0.000
177	B	246	CYS	0	-0.046	-0.029	22.943	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	247	SER	0	-0.022	-0.020	24.063	-0.009	-0.009	0.000	0.000	0.000	0.000
179	B	248	ILE	0	0.002	-0.002	19.660	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	249	LEU	0	-0.017	-0.006	17.898	-0.024	-0.024	0.000	0.000	0.000	0.000
181	B	250	GLU	-1	-0.841	-0.911	19.859	-0.189	-0.189	0.000	0.000	0.000	0.000
182	B	251	GLU	-1	-0.896	-0.921	20.966	-0.144	-0.144	0.000	0.000	0.000	0.000
183	B	252	HIS	0	0.015	-0.022	17.007	0.022	0.022	0.000	0.000	0.000	0.000
184	B	253	GLY	0	-0.010	0.013	16.006	-0.034	-0.034	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.832	0.906	13.983	0.224	0.224	0.000	0.000	0.000	0.000
186	B	255	ASP	-1	-0.814	-0.893	12.374	-0.404	-0.404	0.000	0.000	0.000	0.000
187	B	256	LEU	0	-0.060	-0.026	11.543	-0.063	-0.063	0.000	0.000	0.000	0.000
188	B	257	GLU	-1	-0.698	-0.830	8.763	-0.031	-0.031	0.000	0.000	0.000	0.000
189	B	258	ILE	0	0.002	-0.012	11.216	0.077	0.077	0.000	0.000	0.000	0.000
190	B	259	MET	0	-0.007	-0.003	13.209	0.020	0.020	0.000	0.000	0.000	0.000
191	B	260	GLN	0	0.018	0.028	11.450	-0.028	-0.028	0.000	0.000	0.000	0.000
192	B	261	ILE	0	-0.004	-0.001	15.224	0.024	0.024	0.000	0.000	0.000	0.000
193	B	262	LEU	0	0.034	-0.013	17.444	0.017	0.017	0.000	0.000	0.000	0.000
194	B	263	THR	0	-0.040	-0.015	17.658	0.021	0.021	0.000	0.000	0.000	0.000
195	B	264	ARG	1	0.863	0.930	18.095	0.164	0.164	0.000	0.000	0.000	0.000
196	B	265	VAL	0	-0.040	-0.007	21.336	0.005	0.005	0.000	0.000	0.000	0.000
197	B	266	ASN	0	-0.013	-0.019	22.172	0.001	0.001	0.000	0.000	0.000	0.000
198	B	267	ASP	-1	-0.808	-0.895	24.129	-0.034	-0.034	0.000	0.000	0.000	0.000
199	B	268	ARG	1	0.828	0.901	24.950	0.091	0.091	0.000	0.000	0.000	0.000
200	B	269	VAL	0	0.004	-0.006	27.449	0.001	0.001	0.000	0.000	0.000	0.000
201	B	270	ALA	0	0.012	0.006	28.734	0.003	0.003	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.825	0.883	26.499	0.052	0.052	0.000	0.000	0.000	0.000
203	B	272	HIS	0	-0.058	-0.020	31.311	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	273	PHE	0	-0.034	0.000	33.308	0.001	0.001	0.000	0.000	0.000	0.000
205	B	274	GLU	-1	-0.839	-0.937	36.008	-0.016	-0.016	0.000	0.000	0.000	0.000
206	B	275	SER	0	-0.117	-0.043	35.036	0.003	0.003	0.000	0.000	0.000	0.000
207	B	276	GLN	0	0.031	-0.008	35.028	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	SER	0	0.064	0.039	39.006	0.001	0.001	0.000	0.000	0.000	0.000
209	B	278	ASP	-1	-0.882	-0.935	41.784	0.000	0.000	0.000	0.000	0.000	0.000
210	B	279	ASP	-1	-0.898	-0.950	44.955	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	280	PRO	0	-0.029	-0.024	45.806	0.000	0.000	0.000	0.000	0.000	0.000
212	B	281	HIS	1	0.797	0.895	45.969	0.011	0.011	0.000	0.000	0.000	0.000
213	B	282	PHE	0	0.010	0.003	41.048	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	283	HIS	0	-0.001	0.032	41.501	0.000	0.000	0.000	0.000	0.000	0.000
215	B	284	GLU	-1	-0.921	-0.978	40.703	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	285	LYS	1	0.776	0.880	39.555	-0.007	-0.007	0.000	0.000	0.000	0.000
217	B	286	LYS	1	0.853	0.948	34.343	0.001	0.001	0.000	0.000	0.000	0.000
218	B	287	GLN	0	-0.005	-0.013	33.498	0.001	0.001	0.000	0.000	0.000	0.000
219	B	288	ILE	0	-0.027	-0.013	27.012	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	289	PRO	0	-0.021	0.009	25.389	0.003	0.003	0.000	0.000	0.000	0.000
221	B	290	CYS	0	0.000	0.006	25.733	0.009	0.009	0.000	0.000	0.000	0.000
222	B	291	VAL	0	0.003	-0.001	19.033	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	292	VAL	0	-0.040	-0.025	21.733	0.021	0.021	0.000	0.000	0.000	0.000
224	B	293	SER	0	0.039	0.006	15.285	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	294	MET	0	-0.023	0.011	17.819	0.012	0.012	0.000	0.000	0.000	0.000
226	B	295	LEU	0	-0.027	0.005	12.702	0.015	0.015	0.000	0.000	0.000	0.000
227	B	296	THR	0	-0.039	-0.036	12.262	0.063	0.063	0.000	0.000	0.000	0.000
228	B	297	LYS	1	0.820	0.921	6.910	-1.429	-1.429	0.000	0.000	0.000	0.000
229	B	298	GLU	-1	-0.880	-0.919	5.696	-0.109	-0.109	0.000	0.000	0.000	0.000
230	B	299	LEU	0	-0.044	-0.055	7.459	-0.154	-0.154	0.000	0.000	0.000	0.000
231	B	300	TYR	0	-0.010	-0.006	5.732	-0.074	-0.074	0.000	0.000	0.000	0.000
232	B	301	PHE	0	-0.001	-0.022	9.484	0.029	0.029	0.000	0.000	0.000	0.000
233	B	302	SER	0	-0.003	0.010	10.024	0.061	0.061	0.000	0.000	0.000	0.000
234	B	303	GLN	0	0.013	0.018	7.564	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:56:PRO)