FMO DATABASE

FMODB ID: 39R6L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3052861.266927
FMO2-HF: Nuclear repulsion	2957593.790715
FMO2-HF: Total energy	-95267.476212
FMO2-MP2: Total energy	-95539.882693

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.
-18.737	-11.685	5.771	-5.858	-6.963	0

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 : 0.066 / q_NPA : 0.011

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	0.001	-0.027	2.598	-8.514	-4.023	1.097	-2.192	-3.396	0.025
4	B	59	GLN	0	0.027	0.021	2.179	-7.701	-5.125	4.675	-3.661	-3.589	-0.025
5	B	60	TYR	0	-0.005	-0.031	4.898	-0.032	-0.047	-0.001	-0.005	0.022	0.000
6	B	61	ASN	0	0.025	0.016	6.858	-0.373	-0.373	0.000	0.000	0.000	0.000
7	B	62	MET	0	0.034	0.017	8.018	0.185	0.185	0.000	0.000	0.000	0.000
8	B	63	ASN	0	-0.059	-0.025	9.917	0.001	0.001	0.000	0.000	0.000	0.000
9	B	64	PHE	0	-0.074	-0.030	11.555	0.086	0.086	0.000	0.000	0.000	0.000
10	B	65	GLU	-1	-0.926	-0.963	14.987	-0.145	-0.145	0.000	0.000	0.000	0.000
11	B	66	LYS	1	0.927	0.970	18.318	0.144	0.144	0.000	0.000	0.000	0.000
12	B	67	LEU	0	0.052	0.033	14.579	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	68	GLY	0	0.092	0.038	16.605	0.004	0.004	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.816	0.910	19.378	0.079	0.079	0.000	0.000	0.000	0.000
15	B	70	CYS	0	-0.029	-0.003	21.913	0.002	0.002	0.000	0.000	0.000	0.000
16	B	71	ILE	0	-0.028	-0.012	23.675	0.007	0.007	0.000	0.000	0.000	0.000
17	B	72	ILE	0	0.034	0.016	26.939	0.000	0.000	0.000	0.000	0.000	0.000
18	B	73	ILE	0	0.000	-0.001	29.156	0.005	0.005	0.000	0.000	0.000	0.000
19	B	74	ASN	0	0.018	0.017	32.295	0.001	0.001	0.000	0.000	0.000	0.000
20	B	75	ASN	0	-0.008	-0.005	34.641	0.001	0.001	0.000	0.000	0.000	0.000
21	B	76	LYS	1	0.921	0.976	37.658	0.050	0.050	0.000	0.000	0.000	0.000
22	B	77	ASN	0	-0.088	-0.085	40.283	0.003	0.003	0.000	0.000	0.000	0.000
23	B	78	PHE	0	-0.028	-0.021	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	79	ASP	-1	-0.864	-0.918	44.935	-0.024	-0.024	0.000	0.000	0.000	0.000
25	B	80	LYS	1	0.988	0.978	48.027	0.018	0.018	0.000	0.000	0.000	0.000
26	B	81	VAL	0	-0.040	-0.023	50.151	0.001	0.001	0.000	0.000	0.000	0.000
27	B	82	THR	0	-0.016	-0.018	45.292	0.001	0.001	0.000	0.000	0.000	0.000
28	B	83	GLY	0	0.005	0.019	47.223	0.001	0.001	0.000	0.000	0.000	0.000
29	B	84	MET	0	-0.021	0.015	41.999	0.000	0.000	0.000	0.000	0.000	0.000
30	B	85	GLY	0	-0.002	-0.002	45.208	0.000	0.000	0.000	0.000	0.000	0.000
31	B	86	VAL	0	-0.028	-0.024	43.667	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	87	ARG	1	0.884	0.950	34.985	0.050	0.050	0.000	0.000	0.000	0.000
33	B	88	ASN	0	-0.015	-0.031	40.142	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	89	GLY	0	0.037	0.012	38.433	0.000	0.000	0.000	0.000	0.000	0.000
35	B	90	THR	0	0.038	0.015	35.609	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	91	ASP	-1	-0.841	-0.928	34.933	-0.063	-0.063	0.000	0.000	0.000	0.000
37	B	92	LYS	1	0.836	0.934	34.583	0.078	0.078	0.000	0.000	0.000	0.000
38	B	93	ASP	-1	-0.725	-0.865	31.469	-0.085	-0.085	0.000	0.000	0.000	0.000
39	B	94	ALA	0	0.002	0.004	30.551	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	95	GLU	-1	-0.944	-1.000	30.619	-0.103	-0.103	0.000	0.000	0.000	0.000
41	B	96	ALA	0	0.030	0.031	29.102	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	97	LEU	0	0.051	0.004	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	98	PHE	0	0.005	-0.002	25.676	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	99	LYS	1	0.849	0.943	26.498	0.102	0.102	0.000	0.000	0.000	0.000
45	B	100	CYS	0	0.021	0.029	22.842	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	101	PHE	0	0.034	-0.014	20.275	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	102	ARG	1	0.962	0.995	21.612	0.128	0.128	0.000	0.000	0.000	0.000
48	B	103	SER	0	-0.043	-0.011	22.220	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	104	LEU	0	-0.069	-0.040	16.573	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	105	GLY	0	0.025	0.026	17.617	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	106	PHE	0	-0.051	-0.025	17.137	0.004	0.004	0.000	0.000	0.000	0.000
52	B	107	ASP	-1	-0.894	-0.942	21.017	-0.148	-0.148	0.000	0.000	0.000	0.000
53	B	108	VAL	0	-0.066	-0.052	24.237	0.009	0.009	0.000	0.000	0.000	0.000
54	B	109	ILE	0	-0.014	0.002	26.382	0.008	0.008	0.000	0.000	0.000	0.000
55	B	110	VAL	0	-0.011	-0.010	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	111	TYR	0	0.002	-0.001	30.695	0.007	0.007	0.000	0.000	0.000	0.000
57	B	112	ASN	0	0.007	-0.026	34.681	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	113	ASP	-1	-0.795	-0.857	37.500	-0.040	-0.040	0.000	0.000	0.000	0.000
59	B	114	CYS	0	-0.030	-0.008	36.763	0.002	0.002	0.000	0.000	0.000	0.000
60	B	115	SER	0	0.059	0.037	39.050	0.000	0.000	0.000	0.000	0.000	0.000
61	B	116	CYS	0	0.014	0.003	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	117	ALA	0	0.014	0.006	38.261	0.000	0.000	0.000	0.000	0.000	0.000
63	B	118	LYS	1	0.891	0.958	36.496	0.038	0.038	0.000	0.000	0.000	0.000
64	B	119	MET	0	0.021	0.020	34.224	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	120	GLN	0	0.033	0.002	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	121	ASP	-1	-0.944	-0.973	34.087	-0.028	-0.028	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.032	-0.007	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	123	LEU	0	-0.001	-0.009	27.900	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	124	LYS	1	0.889	0.970	29.444	0.011	0.011	0.000	0.000	0.000	0.000
70	B	125	LYS	1	0.933	0.999	30.616	0.024	0.024	0.000	0.000	0.000	0.000
71	B	126	ALA	0	0.035	0.038	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	127	SER	0	-0.149	-0.086	26.202	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	128	GLU	-1	-0.848	-0.961	27.285	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	129	GLU	-1	-0.850	-0.897	26.564	-0.069	-0.069	0.000	0.000	0.000	0.000
75	B	130	ASP	-1	-0.807	-0.896	23.942	-0.044	-0.044	0.000	0.000	0.000	0.000
76	B	131	HIS	0	-0.034	-0.046	20.467	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	132	THR	0	0.004	-0.030	19.537	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	133	ASN	0	-0.055	-0.023	18.486	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	134	ALA	0	0.001	-0.007	17.797	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	135	ALA	0	0.009	0.013	12.534	0.013	0.013	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.076	-0.038	14.172	0.015	0.015	0.000	0.000	0.000	0.000
82	B	137	PHE	0	0.010	0.007	16.032	0.010	0.010	0.000	0.000	0.000	0.000
83	B	138	ALA	0	0.003	0.013	19.416	0.002	0.002	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.028	-0.003	21.187	0.009	0.009	0.000	0.000	0.000	0.000
85	B	140	ILE	0	0.000	-0.002	23.908	0.002	0.002	0.000	0.000	0.000	0.000
86	B	141	LEU	0	-0.020	-0.012	26.741	0.005	0.005	0.000	0.000	0.000	0.000
87	B	142	LEU	0	0.003	0.008	29.586	0.000	0.000	0.000	0.000	0.000	0.000
88	B	143	SER	0	-0.026	-0.039	32.766	0.002	0.002	0.000	0.000	0.000	0.000
89	B	144	HIS	0	0.043	0.032	35.942	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	145	GLY	0	-0.020	-0.024	35.951	0.000	0.000	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.845	-0.860	37.017	-0.014	-0.014	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.890	-0.925	35.968	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	148	ASN	0	-0.025	-0.054	33.842	0.001	0.001	0.000	0.000	0.000	0.000
94	B	149	VAL	0	-0.016	-0.031	34.914	0.001	0.001	0.000	0.000	0.000	0.000
95	B	150	ILE	0	0.000	0.004	33.110	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	151	TYR	0	-0.030	-0.085	36.158	0.002	0.002	0.000	0.000	0.000	0.000
97	B	152	GLY	0	0.018	0.019	38.023	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	153	LYS	1	0.884	0.918	39.775	0.032	0.032	0.000	0.000	0.000	0.000
99	B	154	ASP	-1	-0.773	-0.891	42.834	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	155	GLY	0	-0.004	-0.005	43.083	0.002	0.002	0.000	0.000	0.000	0.000
101	B	156	VAL	0	0.017	0.018	39.899	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	157	THR	0	0.010	-0.002	36.793	0.001	0.001	0.000	0.000	0.000	0.000
103	B	158	PRO	0	0.037	0.018	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	159	ILE	0	0.107	0.045	29.512	0.001	0.001	0.000	0.000	0.000	0.000
105	B	160	LYS	1	0.847	0.927	29.893	-0.029	-0.029	0.000	0.000	0.000	0.000
106	B	161	ASP	-1	-0.893	-0.941	30.555	0.005	0.005	0.000	0.000	0.000	0.000
107	B	162	LEU	0	-0.042	-0.017	30.739	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	163	THR	0	0.007	-0.003	26.077	0.000	0.000	0.000	0.000	0.000	0.000
109	B	164	ALA	0	-0.030	-0.020	26.579	0.002	0.002	0.000	0.000	0.000	0.000
110	B	165	HIS	0	-0.041	-0.017	27.805	0.008	0.008	0.000	0.000	0.000	0.000
111	B	166	PHE	0	0.069	0.018	23.200	0.001	0.001	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.845	0.953	23.235	-0.040	-0.040	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.120	0.041	22.776	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	169	ALA	0	-0.110	-0.071	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	170	ARG	1	0.889	0.919	27.006	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	171	CYS	0	0.115	0.081	22.784	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	172	LYS	1	0.884	0.946	22.834	-0.042	-0.042	0.000	0.000	0.000	0.000
118	B	173	THR	0	0.021	0.031	21.320	0.009	0.009	0.000	0.000	0.000	0.000
119	B	174	LEU	0	-0.002	-0.005	18.529	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	175	LEU	0	-0.020	0.011	18.294	0.003	0.003	0.000	0.000	0.000	0.000
121	B	176	GLU	-1	-0.946	-0.962	13.729	0.170	0.170	0.000	0.000	0.000	0.000
122	B	177	LYS	1	0.833	0.958	13.226	0.081	0.081	0.000	0.000	0.000	0.000
123	B	178	PRO	0	-0.033	0.007	12.349	0.034	0.034	0.000	0.000	0.000	0.000
124	B	179	LYS	1	0.827	0.901	15.059	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	180	LEU	0	-0.011	-0.011	15.706	0.015	0.015	0.000	0.000	0.000	0.000
126	B	181	PHE	0	0.011	0.002	19.634	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	182	PHE	0	0.029	0.004	18.936	0.005	0.005	0.000	0.000	0.000	0.000
128	B	183	ILE	0	-0.009	-0.010	24.589	0.002	0.002	0.000	0.000	0.000	0.000
129	B	184	GLN	0	0.006	-0.002	28.130	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	185	ALA	0	0.004	-0.004	30.696	0.000	0.000	0.000	0.000	0.000	0.000
131	B	186	ALA	0	0.017	-0.015	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	187	ARG	1	1.019	1.024	36.118	0.013	0.013	0.000	0.000	0.000	0.000
133	B	188	GLY	0	-0.012	-0.018	39.358	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	189	THR	0	0.024	0.027	42.288	0.002	0.002	0.000	0.000	0.000	0.000
135	B	204	ASP	-1	-0.965	-0.992	37.837	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	205	THR	0	-0.049	-0.018	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	206	ASP	-1	-0.838	-0.919	32.418	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	207	ALA	0	-0.023	-0.012	32.698	0.004	0.004	0.000	0.000	0.000	0.000
139	B	208	ASN	0	0.038	0.003	27.815	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	209	PRO	0	0.026	0.003	28.042	0.003	0.003	0.000	0.000	0.000	0.000
141	B	210	ARG	1	0.929	1.053	20.407	-0.048	-0.048	0.000	0.000	0.000	0.000
142	B	211	TYR	0	0.006	-0.015	27.692	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	212	LYS	1	0.758	0.941	30.313	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	213	ILE	0	0.066	0.011	24.429	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	214	PRO	0	-0.087	-0.020	24.610	0.010	0.010	0.000	0.000	0.000	0.000
146	B	215	VAL	0	-0.020	-0.031	23.123	0.002	0.002	0.000	0.000	0.000	0.000
147	B	216	GLU	-1	-0.853	-0.919	21.804	0.066	0.066	0.000	0.000	0.000	0.000
148	B	217	ALA	0	0.045	0.013	16.658	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	218	ASP	-1	-0.785	-0.867	14.276	0.125	0.125	0.000	0.000	0.000	0.000
150	B	219	PHE	0	-0.011	0.010	16.364	-0.042	-0.042	0.000	0.000	0.000	0.000
151	B	220	LEU	0	0.015	-0.012	15.902	0.015	0.015	0.000	0.000	0.000	0.000
152	B	221	PHE	0	-0.017	-0.013	19.153	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	222	ALA	0	0.030	0.020	21.632	0.004	0.004	0.000	0.000	0.000	0.000
154	B	223	TYR	0	-0.024	-0.004	23.429	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	224	SER	0	0.008	0.009	27.170	0.002	0.002	0.000	0.000	0.000	0.000
156	B	225	THR	0	-0.016	-0.015	29.332	0.003	0.003	0.000	0.000	0.000	0.000
157	B	226	VAL	0	0.019	0.012	31.041	0.003	0.003	0.000	0.000	0.000	0.000
158	B	227	PRO	0	0.002	0.012	33.775	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	228	GLY	0	-0.052	-0.019	36.494	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	229	TYR	0	0.012	-0.019	37.269	0.000	0.000	0.000	0.000	0.000	0.000
161	B	230	TYR	0	0.067	0.045	40.441	0.002	0.002	0.000	0.000	0.000	0.000
162	B	231	SER	0	-0.050	-0.047	41.177	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	232	TRP	0	0.037	0.059	43.066	0.002	0.002	0.000	0.000	0.000	0.000
164	B	233	ARG	1	0.880	0.893	43.935	0.044	0.044	0.000	0.000	0.000	0.000
165	B	234	SER	0	-0.020	0.036	42.820	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	PRO	0	0.045	0.005	38.629	0.001	0.001	0.000	0.000	0.000	0.000
167	B	236	GLY	0	0.026	0.015	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	237	ARG	1	0.945	0.963	37.657	0.060	0.060	0.000	0.000	0.000	0.000
169	B	238	GLY	0	0.020	0.019	34.757	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	239	SER	0	-0.032	-0.014	31.656	0.002	0.002	0.000	0.000	0.000	0.000
171	B	240	TRP	0	0.079	0.023	31.635	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	241	PHE	0	0.029	0.021	24.429	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	242	VAL	0	0.013	0.008	27.171	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	243	GLN	0	0.013	-0.008	27.538	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	244	ALA	0	-0.053	-0.016	26.049	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	245	LEU	0	0.003	0.000	21.301	-0.014	-0.014	0.000	0.000	0.000	0.000
177	B	246	CYS	0	-0.011	-0.004	22.964	-0.019	-0.019	0.000	0.000	0.000	0.000
178	B	247	SER	0	-0.003	0.004	24.085	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	248	ILE	0	-0.021	-0.014	19.647	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	249	LEU	0	-0.019	-0.018	17.944	-0.030	-0.030	0.000	0.000	0.000	0.000
181	B	250	GLU	-1	-0.931	-0.967	19.874	-0.229	-0.229	0.000	0.000	0.000	0.000
182	B	251	GLU	-1	-0.970	-0.994	20.860	-0.202	-0.202	0.000	0.000	0.000	0.000
183	B	252	HIS	0	-0.011	-0.033	16.817	0.021	0.021	0.000	0.000	0.000	0.000
184	B	253	GLY	0	-0.017	0.005	15.937	-0.051	-0.051	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.849	0.914	13.972	0.293	0.293	0.000	0.000	0.000	0.000
186	B	255	ASP	-1	-0.795	-0.886	12.086	-0.521	-0.521	0.000	0.000	0.000	0.000
187	B	256	LEU	0	-0.089	-0.042	11.275	-0.093	-0.093	0.000	0.000	0.000	0.000
188	B	257	GLU	-1	-0.650	-0.821	8.645	-0.316	-0.316	0.000	0.000	0.000	0.000
189	B	258	ILE	0	-0.006	-0.011	11.183	0.116	0.116	0.000	0.000	0.000	0.000
190	B	259	MET	0	0.003	0.001	13.090	0.055	0.055	0.000	0.000	0.000	0.000
191	B	260	GLN	0	0.002	0.028	11.833	-0.028	-0.028	0.000	0.000	0.000	0.000
192	B	261	ILE	0	-0.001	0.003	15.194	0.048	0.048	0.000	0.000	0.000	0.000
193	B	262	LEU	0	0.025	-0.019	17.414	0.034	0.034	0.000	0.000	0.000	0.000
194	B	263	THR	0	-0.038	-0.017	17.534	0.036	0.036	0.000	0.000	0.000	0.000
195	B	264	ARG	1	0.904	0.957	18.188	0.268	0.268	0.000	0.000	0.000	0.000
196	B	265	VAL	0	-0.040	-0.010	21.311	0.015	0.015	0.000	0.000	0.000	0.000
197	B	266	ASN	0	0.007	-0.010	22.526	0.011	0.011	0.000	0.000	0.000	0.000
198	B	267	ASP	-1	-0.871	-0.943	24.083	-0.084	-0.084	0.000	0.000	0.000	0.000
199	B	268	ARG	1	0.884	0.945	25.540	0.148	0.148	0.000	0.000	0.000	0.000
200	B	269	VAL	0	0.022	0.005	27.250	0.005	0.005	0.000	0.000	0.000	0.000
201	B	270	ALA	0	-0.030	-0.015	28.682	0.008	0.008	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.906	0.943	26.721	0.107	0.107	0.000	0.000	0.000	0.000
203	B	272	HIS	0	-0.066	-0.021	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	273	PHE	0	-0.045	-0.010	33.271	0.003	0.003	0.000	0.000	0.000	0.000
205	B	274	GLU	-1	-0.839	-0.935	35.990	-0.043	-0.043	0.000	0.000	0.000	0.000
206	B	275	SER	0	-0.140	-0.053	35.037	0.004	0.004	0.000	0.000	0.000	0.000
207	B	276	GLN	0	-0.004	-0.023	34.984	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	SER	0	0.010	0.003	38.965	0.003	0.003	0.000	0.000	0.000	0.000
209	B	278	ASP	-1	-0.875	-0.936	41.759	-0.020	-0.020	0.000	0.000	0.000	0.000
210	B	279	ASP	-1	-0.916	-0.954	44.882	-0.028	-0.028	0.000	0.000	0.000	0.000
211	B	280	PRO	0	-0.033	-0.023	45.768	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	281	HIS	1	0.802	0.889	45.942	0.030	0.030	0.000	0.000	0.000	0.000
213	B	282	PHE	0	0.056	0.038	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	283	HIS	0	-0.002	0.037	41.448	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	284	GLU	-1	-0.928	-0.990	40.780	-0.033	-0.033	0.000	0.000	0.000	0.000
216	B	285	LYS	1	0.907	0.962	39.678	0.019	0.019	0.000	0.000	0.000	0.000
217	B	286	LYS	1	0.994	1.008	31.794	0.036	0.036	0.000	0.000	0.000	0.000
218	B	287	GLN	0	-0.004	-0.006	33.456	0.000	0.000	0.000	0.000	0.000	0.000
219	B	288	ILE	0	-0.047	-0.028	26.544	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	289	PRO	0	-0.035	0.010	25.319	0.005	0.005	0.000	0.000	0.000	0.000
221	B	290	CYS	0	0.010	0.012	25.605	0.007	0.007	0.000	0.000	0.000	0.000
222	B	291	VAL	0	0.016	0.005	18.892	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	292	VAL	0	-0.009	-0.081	21.369	0.022	0.022	0.000	0.000	0.000	0.000
224	B	293	SER	0	0.010	-0.012	15.004	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	294	MET	0	-0.010	0.020	17.551	0.016	0.016	0.000	0.000	0.000	0.000
226	B	295	LEU	0	-0.038	-0.003	12.422	0.023	0.023	0.000	0.000	0.000	0.000
227	B	296	THR	0	-0.023	-0.029	11.953	0.044	0.044	0.000	0.000	0.000	0.000
228	B	297	LYS	1	0.774	0.911	6.308	-1.279	-1.279	0.000	0.000	0.000	0.000
229	B	298	GLU	-1	-0.922	-0.950	5.551	-0.746	-0.746	0.000	0.000	0.000	0.000
230	B	299	LEU	0	-0.045	-0.049	7.511	-0.149	-0.149	0.000	0.000	0.000	0.000
231	B	300	TYR	0	0.020	0.018	6.239	0.012	0.012	0.000	0.000	0.000	0.000
232	B	301	PHE	0	0.001	-0.021	9.509	0.049	0.049	0.000	0.000	0.000	0.000
233	B	302	SER	0	-0.007	0.014	9.979	0.084	0.084	0.000	0.000	0.000	0.000
234	B	303	GLN	0	0.010	0.010	7.032	-0.076	-0.076	0.000	0.000	0.000	0.000

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