FMO DATABASE

FMODB ID: YYL52

Calculation Name: 4J4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4U

Chain ID: A

ChEMBL ID:

UniProt ID: I6WJ72

Base Structure: X-ray

Registration Date: 2023-06-20

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2893348.852539
FMO2-HF: Nuclear repulsion	2797859.234787
FMO2-HF: Total energy	-95489.617753
FMO2-MP2: Total energy	-95765.629721

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-9.265	-5.72	9.395	-5.765	-7.175	-0.017

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	2	SER	0	0.024	0.017	3.771	-1.120	1.016	-0.015	-1.067	-1.054	0.001
4	A	3	GLU	-1	-0.895	-0.969	4.456	2.697	2.819	0.000	-0.034	-0.088	0.000
5	A	4	TRP	0	0.028	0.011	6.804	0.430	0.430	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.023	-0.010	2.137	-4.851	-5.329	5.732	-2.676	-2.577	-0.019
7	A	6	ARG	1	0.983	0.993	2.297	-2.469	-1.333	3.472	-1.856	-2.753	0.001
8	A	7	ILE	0	0.021	0.028	3.824	-2.216	-2.177	0.060	0.079	-0.178	0.002
9	A	8	ALA	0	-0.024	-0.012	5.935	-0.493	-0.493	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.031	-0.020	2.674	-1.348	-0.758	0.146	-0.211	-0.525	-0.002
11	A	10	GLU	-1	-0.885	-0.945	5.551	0.424	0.424	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.049	-0.032	8.110	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.025	-0.011	9.145	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.951	-0.968	8.242	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	14	GLN	0	-0.112	-0.040	11.300	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.041	-0.022	14.418	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.006	-0.003	17.340	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.005	0.003	20.152	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.014	-0.020	23.452	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.005	-0.002	25.762	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.856	-0.923	23.711	0.111	0.111	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.001	0.001	21.167	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.943	-0.966	25.323	0.036	0.036	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.856	-0.916	28.796	0.052	0.052	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.010	0.014	23.529	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.021	-0.004	27.577	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.806	0.874	28.905	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.970	-0.983	30.337	0.069	0.069	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.066	-0.038	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.046	0.006	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.035	-0.023	32.960	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.762	-0.860	35.691	0.036	0.036	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.028	0.002	38.983	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.067	-0.054	42.117	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.712	-0.829	43.140	0.033	0.033	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.012	-0.018	44.743	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.010	0.016	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.004	0.010	44.871	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.011	-0.009	47.568	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.004	-0.010	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.813	0.905	50.077	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.933	0.965	51.193	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.034	-0.007	53.185	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.962	0.971	56.208	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.833	-0.895	53.829	0.026	0.026	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.060	-0.035	55.949	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.020	-0.005	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.040	0.034	61.344	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.864	-0.942	63.307	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.887	-0.946	65.100	0.014	0.014	0.000	0.000	0.000	0.000
51	A	50	TRP	0	0.069	0.044	57.497	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.014	0.002	61.531	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.847	0.891	63.298	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.745	-0.841	62.129	0.015	0.015	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.001	-0.018	57.868	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.939	0.980	59.955	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.008	0.002	61.940	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.020	0.010	56.813	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.010	0.006	56.997	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.041	0.021	58.992	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.016	0.018	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.014	0.012	55.134	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.068	-0.025	56.489	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.027	-0.031	58.402	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.808	0.894	58.939	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.002	0.027	54.712	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.059	-0.013	49.723	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.936	0.978	51.081	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.070	0.026	54.834	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.066	0.042	56.605	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.946	0.968	56.292	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.021	-0.008	58.931	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.009	-0.003	60.749	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.035	0.038	62.520	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.855	0.927	63.100	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.004	0.012	62.722	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.062	0.038	67.113	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.106	0.032	68.991	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.006	0.007	69.987	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.030	0.011	67.670	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.012	-0.015	65.256	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.958	0.978	65.282	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.871	0.927	65.592	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.011	0.005	59.561	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	MET	0	0.031	0.007	59.550	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.012	0.021	61.728	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.044	-0.017	60.690	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.041	-0.032	54.985	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.934	-0.961	57.373	0.018	0.018	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.857	0.932	58.609	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.094	-0.088	56.050	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.012	0.023	53.943	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.069	-0.023	52.628	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.043	0.018	48.230	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.867	-0.949	50.998	0.016	0.016	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.807	0.873	44.212	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.005	0.004	44.554	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.848	-0.891	41.931	0.028	0.028	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.083	0.038	40.549	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.831	0.882	38.503	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.030	0.010	42.400	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.084	-0.027	44.641	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.075	0.033	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	THR	0	0.008	0.023	48.286	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.025	0.005	51.027	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.008	-0.007	50.022	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.862	0.921	42.639	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.017	0.021	49.997	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.014	-0.007	53.309	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	GLN	0	0.003	-0.004	46.925	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.025	0.006	50.458	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.057	-0.018	51.626	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.052	0.026	51.551	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.040	0.013	54.365	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	TRP	0	-0.020	-0.010	57.476	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.003	-0.031	55.484	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	CYS	0	0.021	0.035	55.722	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.020	-0.007	58.331	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.014	-0.006	61.366	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.006	-0.017	59.079	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.032	0.015	61.210	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.057	-0.026	63.548	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.012	0.003	63.901	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	LYS	1	1.011	1.014	63.515	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.942	-0.986	64.465	0.007	0.007	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.069	-0.038	65.099	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.068	-0.017	59.512	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.017	-0.006	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.021	-0.009	56.023	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.077	0.038	58.872	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.029	0.000	61.517	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.010	0.014	64.012	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.033	0.009	58.231	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.039	-0.014	56.725	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	ASN	0	0.049	-0.001	60.480	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.059	0.002	61.167	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.877	0.948	54.868	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.008	-0.013	58.629	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.871	-0.918	61.500	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.095	-0.057	63.465	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.008	-0.012	54.364	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.040	0.003	58.649	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.034	0.008	59.289	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.814	-0.897	58.539	0.009	0.009	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.056	-0.033	55.086	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.052	0.008	55.117	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	CYS	0	-0.014	0.000	55.009	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.034	0.032	47.568	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.004	0.003	49.965	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.067	0.012	51.759	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.044	0.025	48.246	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.030	-0.009	48.080	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.070	-0.037	49.121	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.014	0.008	47.997	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.004	0.015	48.664	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.020	0.010	43.892	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.031	0.023	46.366	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLY	0	-0.007	-0.002	48.622	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.046	-0.031	49.831	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.024	0.009	49.714	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.856	-0.936	42.732	0.008	0.008	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.006	-0.009	46.921	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.037	0.025	49.149	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.003	-0.018	45.899	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.894	0.942	44.395	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.030	-0.040	47.468	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.022	-0.018	50.580	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	MET	0	0.023	0.017	42.847	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.812	-0.862	47.085	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.031	0.006	49.377	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.044	-0.025	48.825	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.003	-0.039	47.323	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.035	0.003	49.426	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.032	-0.004	51.753	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.011	-0.001	48.124	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.818	-0.885	48.904	0.004	0.004	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.010	-0.004	49.830	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.009	0.004	50.691	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	THR	0	0.030	0.000	46.806	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.839	0.924	49.472	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.021	-0.023	51.699	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.052	-0.019	51.990	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.082	-0.051	46.331	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.004	-0.012	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.969	0.973	42.563	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	185	MET	0	0.002	0.014	42.424	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.853	0.936	47.119	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.045	0.021	48.787	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.039	0.009	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.007	-0.043	42.724	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.909	0.934	45.083	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.018	0.003	39.565	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.838	-0.882	39.961	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.029	-0.006	41.745	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.018	0.035	40.000	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.054	0.013	37.689	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.128	-0.064	39.341	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.003	-0.024	41.309	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.858	0.917	34.143	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.772	-0.869	35.430	0.024	0.024	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.038	-0.021	38.724	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.012	0.002	41.912	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	HIS	0	0.067	0.033	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.031	0.021	39.292	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.057	-0.024	40.758	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.017	-0.006	43.448	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	ASN	0	-0.036	-0.039	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	SER	0	0.005	0.033	41.696	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.048	0.013	42.429	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.033	-0.003	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.017	-0.004	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.067	0.047	49.468	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ASN	0	0.113	0.028	46.783	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.834	-0.909	51.000	0.015	0.015	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.034	-0.019	54.258	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.725	0.852	46.478	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.053	0.029	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.988	1.000	55.778	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.005	-0.012	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	LEU	0	0.037	-0.009	53.777	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.805	0.917	58.242	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	221	ALA	0	-0.068	-0.028	61.072	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.807	0.905	60.759	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.018	0.028	62.710	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.046	-0.010	56.708	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.042	-0.013	55.039	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.080	0.048	59.223	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	PRO	0	0.030	-0.017	61.041	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.830	-0.921	60.598	0.006	0.006	0.000	0.000	0.000	0.000
230	A	229	GLY	0	-0.059	-0.025	57.326	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	VAL	0	0.005	0.010	55.851	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PRO	0	-0.008	-0.013	54.519	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.000	-0.007	57.381	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	ARG	1	1.000	0.990	59.496	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.044	0.019	60.411	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.014	0.006	56.111	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.739	-0.868	54.754	0.003	0.003	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.029	0.003	56.398	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.032	0.021	55.918	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.012	0.004	52.241	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.028	-0.013	52.349	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.002	-0.003	53.796	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.015	-0.002	46.646	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.821	0.907	48.823	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.038	-0.008	49.777	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.065	-0.023	48.933	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)