FMO DATABASE

FMODB ID: 529NZ

Calculation Name: 5L7Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L7Z

Chain ID: A

ChEMBL ID:

UniProt ID: P28750

Base Structure: X-ray

Registration Date: 2023-06-21

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3091059.162152
FMO2-HF: Nuclear repulsion	2996713.445642
FMO2-HF: Total energy	-94345.71651
FMO2-MP2: Total energy	-94622.7736

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(A:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-4.553	3.291	1.786	-3.699	-5.931	-0.002

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.009

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	A	28	LEU	0	0.022	0.028	3.355	-3.291	1.160	-0.012	-2.340	-2.099	0.005
4	A	29	PRO	0	0.008	0.010	3.559	-0.232	0.322	0.023	-0.213	-0.364	-0.001
5	A	30	ALA	0	0.009	-0.006	5.407	0.198	0.198	0.000	0.000	0.000	0.000
6	A	31	GLY	0	0.050	0.022	7.390	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	32	ASN	0	-0.063	-0.030	10.848	0.076	0.076	0.000	0.000	0.000	0.000
8	A	33	TYR	0	-0.025	-0.020	8.099	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	34	ILE	0	-0.003	0.006	13.519	0.032	0.032	0.000	0.000	0.000	0.000
10	A	35	LEU	0	-0.003	0.000	11.716	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	36	VAL	0	0.013	-0.003	15.251	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	37	GLY	0	-0.003	0.032	16.805	0.011	0.011	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.030	-0.024	17.536	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	39	ASP	-1	-0.779	-0.873	19.888	0.131	0.131	0.000	0.000	0.000	0.000
15	A	40	ILE	0	-0.013	-0.016	22.198	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.789	-0.875	24.882	0.071	0.071	0.000	0.000	0.000	0.000
17	A	42	THR	0	0.011	-0.004	26.102	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	43	THR	0	0.011	0.003	29.263	0.005	0.005	0.000	0.000	0.000	0.000
19	A	44	GLY	0	-0.017	-0.026	29.928	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.868	0.968	22.298	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.884	0.916	25.792	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.093	0.036	21.286	0.003	0.003	0.000	0.000	0.000	0.000
23	A	48	MET	0	0.034	0.044	25.393	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.867	-0.913	28.402	0.030	0.030	0.000	0.000	0.000	0.000
25	A	50	GLU	-1	-0.703	-0.852	28.923	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.025	0.000	24.568	0.009	0.009	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.040	-0.031	28.644	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.069	-0.056	29.165	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.013	0.025	23.104	0.006	0.006	0.000	0.000	0.000	0.000
30	A	55	ALA	0	-0.009	-0.008	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.019	-0.001	21.621	0.005	0.005	0.000	0.000	0.000	0.000
32	A	57	TYR	0	-0.044	-0.019	21.391	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	58	THR	0	0.013	0.002	20.111	0.004	0.004	0.000	0.000	0.000	0.000
34	A	59	PRO	0	0.025	0.009	21.159	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.022	-0.015	24.370	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.818	-0.886	24.854	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	62	HIS	1	0.830	0.897	24.799	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	63	PHE	0	0.029	0.029	25.492	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.784	-0.882	26.707	0.036	0.036	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.045	-0.021	29.140	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.018	0.007	30.675	0.001	0.001	0.000	0.000	0.000	0.000
42	A	67	ILE	0	-0.018	-0.019	29.188	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.057	-0.018	33.389	0.005	0.005	0.000	0.000	0.000	0.000
44	A	69	PRO	0	-0.021	0.009	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	70	TYR	0	0.035	0.002	34.783	0.000	0.000	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.020	0.005	36.034	0.002	0.002	0.000	0.000	0.000	0.000
47	A	72	ASN	0	-0.015	-0.024	37.589	0.000	0.000	0.000	0.000	0.000	0.000
48	A	73	LEU	0	0.030	0.022	33.878	0.001	0.001	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.039	0.035	32.522	0.002	0.002	0.000	0.000	0.000	0.000
50	A	75	PRO	0	0.030	-0.006	36.283	0.002	0.002	0.000	0.000	0.000	0.000
51	A	76	ALA	0	0.047	0.024	33.304	0.002	0.002	0.000	0.000	0.000	0.000
52	A	77	ALA	0	-0.009	-0.003	32.317	0.005	0.005	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.904	0.948	33.410	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.017	0.017	36.237	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.890	0.959	28.471	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	81	HIS	0	0.056	0.008	28.247	0.003	0.003	0.000	0.000	0.000	0.000
57	A	82	GLN	0	-0.065	-0.026	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	83	VAL	0	0.008	0.017	35.441	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	84	ARG	1	0.910	0.922	37.437	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	85	VAL	0	-0.001	0.005	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.062	-0.024	41.273	0.001	0.001	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.038	-0.001	45.030	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.007	0.000	47.567	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.038	0.023	50.448	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	PHE	0	0.013	0.004	50.130	0.001	0.001	0.000	0.000	0.000	0.000
66	A	91	TYR	0	0.001	0.015	47.240	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.862	0.911	39.116	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	93	MET	0	0.001	-0.005	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.014	0.013	35.879	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.919	0.979	40.268	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	96	SER	0	0.036	0.029	39.386	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	MET	0	-0.032	-0.006	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.009	0.015	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.041	0.002	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	100	TYR	0	0.010	-0.003	43.668	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.955	0.978	43.761	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	102	ILE	0	0.015	-0.005	43.062	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ILE	0	-0.025	-0.003	36.954	0.001	0.001	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.914	0.959	39.466	0.000	0.000	0.000	0.000	0.000	0.000
80	A	105	SER	0	0.019	0.006	36.420	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.847	0.921	34.259	0.010	0.010	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.076	0.027	35.370	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.696	-0.800	28.797	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.027	0.023	30.397	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	110	ALA	0	-0.027	-0.019	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.028	0.019	30.311	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.042	0.019	25.052	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.943	0.975	27.409	0.044	0.044	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.849	-0.905	29.322	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	115	PHE	0	0.006	-0.003	20.958	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.007	-0.003	23.177	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	117	ASN	0	0.045	0.026	25.213	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	118	TRP	0	-0.065	-0.040	21.760	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	119	LEU	0	0.034	0.005	19.634	0.001	0.001	0.000	0.000	0.000	0.000
95	A	120	GLU	-1	-0.775	-0.845	22.289	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	121	GLN	0	-0.022	0.019	24.334	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.012	0.001	20.432	0.004	0.004	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.926	0.953	17.785	0.168	0.168	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.055	-0.037	21.525	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.777	0.869	24.842	0.015	0.015	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.029	0.002	20.402	0.006	0.006	0.000	0.000	0.000	0.000
102	A	127	GLY	0	0.015	0.022	22.162	0.000	0.000	0.000	0.000	0.000	0.000
103	A	128	PRO	0	-0.025	-0.032	21.787	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	129	SER	0	0.005	0.008	19.157	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.014	0.018	17.165	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.787	-0.895	12.595	-0.246	-0.246	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.099	-0.058	13.947	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	133	ILE	0	-0.040	-0.017	15.096	0.027	0.027	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.031	0.015	9.741	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.022	-0.011	12.615	0.036	0.036	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.015	0.002	12.484	0.023	0.023	0.000	0.000	0.000	0.000
112	A	137	TYR	0	0.038	0.005	12.304	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	138	HIS	0	0.012	-0.002	15.286	0.044	0.044	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.746	-0.877	16.973	0.106	0.106	0.000	0.000	0.000	0.000
115	A	140	GLU	-1	-0.811	-0.865	16.999	0.314	0.314	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.847	0.928	17.712	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.757	0.861	11.147	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.029	-0.035	16.996	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	144	ILE	0	0.006	-0.006	18.215	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.013	0.013	14.417	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.021	-0.048	14.342	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	147	MET	0	0.027	0.030	18.942	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.033	-0.016	19.467	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.013	-0.006	15.471	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.867	-0.925	20.185	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.054	-0.066	23.193	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	LEU	0	-0.046	-0.023	20.746	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	153	LYS	1	0.812	0.885	20.640	0.147	0.147	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.874	0.938	24.444	0.028	0.028	0.000	0.000	0.000	0.000
130	A	155	TYR	0	-0.084	-0.080	27.536	0.003	0.003	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.020	0.026	26.857	0.000	0.000	0.000	0.000	0.000	0.000
132	A	157	LEU	0	-0.052	-0.033	25.485	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	158	LEU	0	0.019	0.013	18.335	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.882	-0.938	20.682	-0.182	-0.182	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.818	0.855	21.453	0.072	0.072	0.000	0.000	0.000	0.000
136	A	161	PHE	0	-0.001	-0.009	16.744	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.033	-0.013	16.487	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.024	0.033	17.015	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.023	-0.019	18.743	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.015	-0.006	14.901	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.890	0.939	11.238	0.266	0.266	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.036	-0.045	8.824	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.020	0.015	11.005	0.063	0.063	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.058	0.023	9.189	0.004	0.004	0.000	0.000	0.000	0.000
145	A	170	ASN	0	0.002	-0.010	10.412	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	171	SER	0	0.045	0.009	11.322	0.111	0.111	0.000	0.000	0.000	0.000
147	A	172	ILE	0	-0.046	-0.024	13.246	0.012	0.012	0.000	0.000	0.000	0.000
148	A	173	ASN	0	-0.012	-0.013	9.928	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	174	LEU	0	0.026	0.022	10.584	0.019	0.019	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.012	0.003	13.058	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.857	0.893	14.422	-0.433	-0.433	0.000	0.000	0.000	0.000
152	A	177	ALA	0	0.005	0.018	12.715	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.029	-0.001	14.877	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.072	-0.027	17.941	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	180	GLY	0	0.016	0.007	19.330	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	181	ASP	-1	-0.871	-0.931	20.094	0.234	0.234	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.009	-0.004	23.376	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	183	ASN	0	-0.013	-0.010	23.974	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.019	0.003	22.416	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	185	LYS	1	0.896	0.958	21.734	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	186	ASN	0	-0.048	-0.052	21.142	0.017	0.017	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.021	0.001	22.247	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.020	-0.014	22.342	0.010	0.010	0.000	0.000	0.000	0.000
164	A	189	LEU	0	0.133	0.066	20.385	0.005	0.005	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.834	0.904	23.657	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.870	0.946	26.032	-0.145	-0.145	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.088	0.049	19.869	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.029	0.021	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.932	0.955	25.481	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	195	ILE	0	-0.017	0.016	25.397	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	196	LEU	0	0.015	0.009	20.887	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.082	-0.035	25.248	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.037	0.020	29.202	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	257	PHE	0	0.009	0.003	32.720	0.007	0.007	0.000	0.000	0.000	0.000
175	A	258	ASP	-1	-0.797	-0.908	28.133	0.104	0.104	0.000	0.000	0.000	0.000
176	A	259	GLY	0	0.065	0.033	28.672	0.005	0.005	0.000	0.000	0.000	0.000
177	A	260	ASN	0	-0.040	0.004	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	261	ALA	0	0.062	0.024	25.939	0.007	0.007	0.000	0.000	0.000	0.000
179	A	262	SER	0	0.038	-0.004	25.667	0.007	0.007	0.000	0.000	0.000	0.000
180	A	263	VAL	0	-0.061	-0.023	26.607	0.004	0.004	0.000	0.000	0.000	0.000
181	A	264	ARG	1	0.707	0.826	23.755	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	265	ALA	0	0.013	0.021	21.734	0.016	0.016	0.000	0.000	0.000	0.000
183	A	266	LYS	1	0.855	0.917	21.460	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	267	LEU	0	-0.033	-0.020	22.542	0.010	0.010	0.000	0.000	0.000	0.000
185	A	268	ALA	0	0.002	-0.003	18.200	0.017	0.017	0.000	0.000	0.000	0.000
186	A	269	PHE	0	-0.004	0.002	17.700	0.026	0.026	0.000	0.000	0.000	0.000
187	A	270	ASP	-1	-0.779	-0.891	18.559	0.126	0.126	0.000	0.000	0.000	0.000
188	A	271	VAL	0	-0.005	-0.001	18.614	0.008	0.008	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.011	0.013	14.647	0.024	0.024	0.000	0.000	0.000	0.000
190	A	273	LEU	0	0.049	0.038	16.002	0.024	0.024	0.000	0.000	0.000	0.000
191	A	274	GLN	0	-0.077	-0.048	17.914	0.006	0.006	0.000	0.000	0.000	0.000
192	A	275	LEU	0	-0.025	-0.018	16.217	0.004	0.004	0.000	0.000	0.000	0.000
193	A	276	SER	0	-0.076	-0.056	13.788	0.007	0.007	0.000	0.000	0.000	0.000
194	A	277	ASN	0	-0.020	-0.012	15.243	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	278	SER	0	-0.047	-0.007	18.022	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	279	ASP	-1	-0.788	-0.896	20.120	0.120	0.120	0.000	0.000	0.000	0.000
197	A	280	GLY	0	0.031	0.031	22.737	0.007	0.007	0.000	0.000	0.000	0.000
198	A	281	LYS	1	0.747	0.846	25.337	-0.128	-0.128	0.000	0.000	0.000	0.000
199	A	282	PRO	0	0.069	0.063	21.278	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	283	GLU	-1	-0.839	-0.926	23.609	0.063	0.063	0.000	0.000	0.000	0.000
201	A	284	PRO	0	-0.009	-0.019	21.561	0.003	0.003	0.000	0.000	0.000	0.000
202	A	285	LYS	1	0.858	0.916	21.678	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	286	SER	0	0.024	0.024	21.974	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	287	SER	0	0.041	0.008	18.691	0.003	0.003	0.000	0.000	0.000	0.000
205	A	288	GLU	-1	-0.901	-0.942	17.654	0.117	0.117	0.000	0.000	0.000	0.000
206	A	289	ALA	0	0.013	0.021	16.877	0.022	0.022	0.000	0.000	0.000	0.000
207	A	290	LEU	0	-0.018	-0.020	16.299	0.029	0.029	0.000	0.000	0.000	0.000
208	A	291	GLU	-1	-0.918	-0.952	12.979	0.080	0.080	0.000	0.000	0.000	0.000
209	A	292	ASN	0	0.010	-0.005	12.214	0.046	0.046	0.000	0.000	0.000	0.000
210	A	293	MET	0	-0.058	-0.019	12.146	0.061	0.061	0.000	0.000	0.000	0.000
211	A	294	PHE	0	-0.011	-0.014	7.288	0.083	0.083	0.000	0.000	0.000	0.000
212	A	295	ASN	0	-0.025	-0.033	7.582	0.074	0.074	0.000	0.000	0.000	0.000
213	A	296	ALA	0	0.000	0.015	7.422	0.186	0.186	0.000	0.000	0.000	0.000
214	A	297	ILE	0	-0.022	-0.026	8.245	0.198	0.198	0.000	0.000	0.000	0.000
215	A	298	ARG	1	0.877	0.951	2.852	-0.756	0.349	0.352	-0.308	-1.149	-0.001
216	A	299	PRO	0	-0.032	-0.018	2.245	-1.751	-0.394	1.426	-1.158	-1.625	-0.003
217	A	300	PHE	0	-0.029	-0.025	3.198	1.370	1.617	-0.002	0.325	-0.570	-0.002
218	A	301	ALA	0	-0.053	-0.016	5.250	-0.331	-0.331	0.000	0.000	0.000	0.000
219	A	302	LYS	1	0.877	0.948	4.204	-0.425	-0.295	-0.001	-0.005	-0.124	0.000
220	A	303	LEU	0	0.029	0.021	7.189	0.176	0.176	0.000	0.000	0.000	0.000
221	A	304	VAL	0	0.001	-0.004	9.197	0.080	0.080	0.000	0.000	0.000	0.000
222	A	305	VAL	0	0.004	-0.003	12.357	0.051	0.051	0.000	0.000	0.000	0.000
223	A	306	SER	0	0.013	-0.016	7.853	0.055	0.055	0.000	0.000	0.000	0.000
224	A	307	ASP	-1	-0.797	-0.897	10.907	0.028	0.028	0.000	0.000	0.000	0.000
225	A	308	VAL	0	-0.026	-0.015	13.057	0.054	0.054	0.000	0.000	0.000	0.000
226	A	309	LEU	0	0.034	0.032	12.755	0.032	0.032	0.000	0.000	0.000	0.000
227	A	310	GLU	-1	-0.817	-0.864	10.962	0.063	0.063	0.000	0.000	0.000	0.000
228	A	311	LEU	0	-0.066	-0.029	15.106	0.038	0.038	0.000	0.000	0.000	0.000
229	A	312	ASP	-1	-0.788	-0.891	18.227	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	313	ILE	0	-0.006	0.006	15.845	0.017	0.017	0.000	0.000	0.000	0.000
231	A	314	GLN	0	-0.065	-0.041	17.087	0.024	0.024	0.000	0.000	0.000	0.000
232	A	315	ILE	0	-0.004	-0.010	20.862	0.013	0.013	0.000	0.000	0.000	0.000
233	A	316	GLU	-1	-0.832	-0.894	22.741	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	317	ASN	0	-0.010	-0.001	21.015	0.000	0.000	0.000	0.000	0.000	0.000
235	A	318	LEU	0	-0.061	-0.029	25.089	0.008	0.008	0.000	0.000	0.000	0.000
236	A	319	GLU	-1	-0.925	-0.958	27.331	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	320	ARG	1	0.804	0.895	24.511	0.030	0.030	0.000	0.000	0.000	0.000
238	A	321	GLN	0	-0.111	-0.061	26.369	0.000	0.000	0.000	0.000	0.000	0.000
239	A	322	ASN	0	-0.030	0.002	30.328	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)