FMO DATABASE

FMODB ID: 72J8K

Calculation Name: 2D4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4X

Chain ID: A

ChEMBL ID:

UniProt ID: P16326

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2160451.94557
FMO2-HF: Nuclear repulsion	2081051.643568
FMO2-HF: Total energy	-79400.302001
FMO2-MP2: Total energy	-79633.983053

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:50:VAL)

Summations of interaction energy for fragment #1(A:50: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.
-5.379	-0.34	0.805	-2.335	-3.509	-0.004

Interaction energy analysis for fragmet #1(A:50:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.006

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	52	LEU	0	0.019	0.025	3.168	-3.266	-1.083	0.022	-0.868	-1.337	0.003
4	A	53	SER	0	0.031	0.019	2.588	-1.843	-0.403	0.721	-0.868	-1.293	-0.005
5	A	54	GLN	0	-0.022	-0.017	3.302	-1.140	0.276	0.062	-0.599	-0.879	-0.002
6	A	55	ALA	0	0.047	0.028	5.471	0.527	0.527	0.000	0.000	0.000	0.000
7	A	56	GLN	0	-0.008	-0.020	7.560	0.014	0.014	0.000	0.000	0.000	0.000
8	A	57	ALA	0	0.018	0.031	8.372	0.142	0.142	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.021	-0.007	7.949	0.008	0.008	0.000	0.000	0.000	0.000
10	A	59	ASN	0	0.011	-0.016	11.132	0.084	0.084	0.000	0.000	0.000	0.000
11	A	60	SER	0	-0.014	-0.018	12.282	0.066	0.066	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.024	-0.016	13.236	0.054	0.054	0.000	0.000	0.000	0.000
13	A	62	TYR	0	-0.015	-0.013	13.803	0.020	0.020	0.000	0.000	0.000	0.000
14	A	63	ALA	0	0.024	0.013	17.301	0.034	0.034	0.000	0.000	0.000	0.000
15	A	64	LEU	0	0.010	0.012	17.558	0.026	0.026	0.000	0.000	0.000	0.000
16	A	65	ALA	0	0.004	0.011	19.923	0.023	0.023	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.893	0.940	20.519	0.161	0.161	0.000	0.000	0.000	0.000
18	A	67	THR	0	-0.021	0.002	22.941	0.017	0.017	0.000	0.000	0.000	0.000
19	A	68	PHE	0	-0.027	-0.011	24.671	0.011	0.011	0.000	0.000	0.000	0.000
20	A	69	ALA	0	0.003	-0.010	25.775	0.011	0.011	0.000	0.000	0.000	0.000
21	A	70	THR	0	0.051	0.019	27.509	0.010	0.010	0.000	0.000	0.000	0.000
22	A	71	GLN	0	-0.019	0.003	29.215	0.003	0.003	0.000	0.000	0.000	0.000
23	A	72	LYS	1	0.800	0.908	30.545	0.082	0.082	0.000	0.000	0.000	0.000
24	A	73	VAL	0	0.085	0.030	30.839	0.006	0.006	0.000	0.000	0.000	0.000
25	A	74	SER	0	-0.007	-0.013	33.246	0.007	0.007	0.000	0.000	0.000	0.000
26	A	75	LEU	0	-0.031	0.002	35.445	0.004	0.004	0.000	0.000	0.000	0.000
27	A	76	GLU	-1	-0.802	-0.902	34.512	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	77	GLU	-1	-0.762	-0.871	37.467	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	78	SER	0	-0.025	-0.014	39.229	0.004	0.004	0.000	0.000	0.000	0.000
30	A	79	VAL	0	-0.013	-0.011	41.149	0.003	0.003	0.000	0.000	0.000	0.000
31	A	80	LEU	0	0.039	0.017	40.470	0.003	0.003	0.000	0.000	0.000	0.000
32	A	81	SER	0	-0.025	0.000	43.409	0.004	0.004	0.000	0.000	0.000	0.000
33	A	82	GLN	0	-0.002	-0.011	45.303	0.001	0.001	0.000	0.000	0.000	0.000
34	A	83	VAL	0	0.009	0.009	45.569	0.002	0.002	0.000	0.000	0.000	0.000
35	A	84	THR	0	-0.030	-0.020	46.597	0.002	0.002	0.000	0.000	0.000	0.000
36	A	85	THR	0	0.023	0.017	49.105	0.002	0.002	0.000	0.000	0.000	0.000
37	A	86	ALA	0	0.017	0.024	51.217	0.001	0.001	0.000	0.000	0.000	0.000
38	A	87	ILE	0	0.028	0.002	49.543	0.001	0.001	0.000	0.000	0.000	0.000
39	A	88	GLN	0	-0.003	-0.012	52.343	0.001	0.001	0.000	0.000	0.000	0.000
40	A	89	THR	0	-0.028	-0.016	55.179	0.001	0.001	0.000	0.000	0.000	0.000
41	A	90	ALA	0	0.025	0.010	56.598	0.001	0.001	0.000	0.000	0.000	0.000
42	A	91	GLN	0	-0.021	-0.018	55.931	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.859	-0.911	58.869	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	93	LYS	1	0.890	0.947	61.330	0.020	0.020	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.020	-0.017	60.327	0.001	0.001	0.000	0.000	0.000	0.000
46	A	95	VAL	0	-0.041	-0.020	62.191	0.001	0.001	0.000	0.000	0.000	0.000
47	A	96	TYR	0	-0.088	-0.060	64.701	0.001	0.001	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.006	-0.002	66.146	0.001	0.001	0.000	0.000	0.000	0.000
49	A	98	GLY	0	-0.011	0.004	67.637	0.000	0.000	0.000	0.000	0.000	0.000
50	A	99	ASN	0	-0.006	0.009	68.816	0.001	0.001	0.000	0.000	0.000	0.000
51	A	100	GLY	0	0.054	0.019	72.189	0.000	0.000	0.000	0.000	0.000	0.000
52	A	101	THR	0	-0.107	-0.067	74.989	0.000	0.000	0.000	0.000	0.000	0.000
53	A	102	LEU	0	-0.038	0.005	70.710	0.000	0.000	0.000	0.000	0.000	0.000
54	A	103	SER	0	0.058	0.038	75.253	0.000	0.000	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.693	-0.841	74.850	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.895	-0.931	74.048	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.894	-0.957	72.852	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	107	ARG	1	0.791	0.866	70.473	0.014	0.014	0.000	0.000	0.000	0.000
59	A	108	ALA	0	0.050	0.029	69.168	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	109	SER	0	-0.033	-0.024	68.617	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	110	LEU	0	0.006	0.004	66.118	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	111	ALA	0	-0.006	0.001	64.734	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.045	-0.026	63.847	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.853	-0.921	62.957	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	114	LEU	0	-0.050	-0.032	59.842	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	115	GLN	0	-0.050	-0.035	58.924	0.000	0.000	0.000	0.000	0.000	0.000
67	A	116	GLY	0	0.034	0.020	58.545	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	117	ILE	0	-0.017	-0.009	55.395	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	118	ARG	1	0.715	0.827	54.643	0.027	0.027	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.781	-0.889	53.808	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	120	GLN	0	-0.055	-0.020	52.640	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	121	LEU	0	0.014	0.003	49.766	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	122	MET	0	-0.026	0.015	49.006	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	123	ASN	0	-0.084	-0.062	48.445	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	124	LEU	0	-0.013	0.010	46.258	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	125	ALA	0	0.012	0.012	44.587	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	126	ASN	0	-0.048	-0.032	43.807	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	127	SER	0	0.035	-0.001	42.052	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	128	THR	0	-0.010	-0.002	39.514	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	129	ASP	-1	-0.842	-0.926	34.361	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	130	GLY	0	-0.009	-0.009	36.424	0.002	0.002	0.000	0.000	0.000	0.000
82	A	131	ASN	0	-0.102	-0.057	32.522	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.016	-0.010	36.156	0.000	0.000	0.000	0.000	0.000	0.000
84	A	133	ARG	1	0.857	0.946	32.376	0.096	0.096	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.003	-0.011	36.886	0.002	0.002	0.000	0.000	0.000	0.000
86	A	135	ILE	0	-0.038	-0.031	36.442	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	136	PHE	0	0.015	0.019	37.034	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	ALA	0	0.054	0.012	37.820	0.003	0.003	0.000	0.000	0.000	0.000
89	A	138	GLY	0	0.030	0.025	34.872	0.000	0.000	0.000	0.000	0.000	0.000
90	A	139	TYR	0	0.020	-0.006	28.334	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	140	LYS	1	0.784	0.907	33.539	0.049	0.049	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.003	-0.033	33.805	0.002	0.002	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.803	-0.871	35.364	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.036	-0.014	38.802	0.002	0.002	0.000	0.000	0.000	0.000
95	A	144	ALA	0	-0.009	0.009	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	145	PRO	0	0.001	0.011	41.712	0.001	0.001	0.000	0.000	0.000	0.000
97	A	146	PHE	0	0.010	0.010	43.629	0.002	0.002	0.000	0.000	0.000	0.000
98	A	147	ASP	-1	-0.805	-0.851	47.269	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	148	GLN	0	0.050	0.013	50.465	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	ALA	0	-0.014	-0.014	53.105	0.001	0.001	0.000	0.000	0.000	0.000
101	A	150	THR	0	-0.029	-0.042	53.579	0.001	0.001	0.000	0.000	0.000	0.000
102	A	151	GLY	0	0.074	0.042	51.058	0.001	0.001	0.000	0.000	0.000	0.000
103	A	152	GLY	0	-0.001	0.015	50.064	0.000	0.000	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.034	-0.035	39.388	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	154	HIS	1	0.799	0.862	44.582	0.039	0.039	0.000	0.000	0.000	0.000
106	A	155	GLY	0	0.077	0.043	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	156	GLY	0	-0.078	-0.036	37.015	0.002	0.002	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.869	-0.936	37.815	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.880	0.943	32.836	0.046	0.046	0.000	0.000	0.000	0.000
110	A	159	SER	0	0.080	0.044	31.518	0.000	0.000	0.000	0.000	0.000	0.000
111	A	160	VAL	0	-0.013	0.002	28.809	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	161	THR	0	-0.018	0.011	25.908	0.005	0.005	0.000	0.000	0.000	0.000
113	A	162	GLN	0	0.005	-0.009	22.351	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	163	GLN	0	0.021	0.036	18.667	0.020	0.020	0.000	0.000	0.000	0.000
115	A	164	VAL	0	-0.007	-0.009	20.160	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	165	ASP	-1	-0.841	-0.924	17.769	-0.102	-0.102	0.000	0.000	0.000	0.000
117	A	166	SER	0	0.002	0.002	13.673	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.045	-0.004	16.413	0.009	0.009	0.000	0.000	0.000	0.000
119	A	168	ARG	1	0.838	0.904	19.727	0.061	0.061	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.014	-0.030	21.229	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	170	MET	0	-0.025	-0.003	23.709	0.009	0.009	0.000	0.000	0.000	0.000
122	A	171	VAL	0	0.000	-0.006	26.345	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.049	-0.031	26.536	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	173	GLY	0	0.071	0.021	30.343	0.000	0.000	0.000	0.000	0.000	0.000
125	A	174	HIS	0	-0.017	0.007	33.489	0.000	0.000	0.000	0.000	0.000	0.000
126	A	175	THR	0	-0.023	-0.031	36.028	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.086	0.024	38.177	0.002	0.002	0.000	0.000	0.000	0.000
128	A	177	ALA	0	-0.001	0.005	41.327	0.003	0.003	0.000	0.000	0.000	0.000
129	A	178	GLN	0	0.001	0.004	36.091	0.000	0.000	0.000	0.000	0.000	0.000
130	A	179	ILE	0	0.013	0.040	39.539	0.002	0.002	0.000	0.000	0.000	0.000
131	A	180	PHE	0	-0.003	-0.018	43.292	0.002	0.002	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.030	-0.019	45.540	0.003	0.003	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.032	-0.013	44.007	0.000	0.000	0.000	0.000	0.000	0.000
134	A	183	ILE	0	-0.014	-0.001	46.224	0.000	0.000	0.000	0.000	0.000	0.000
135	A	184	THR	0	0.030	0.011	44.748	0.000	0.000	0.000	0.000	0.000	0.000
136	A	185	SER	0	0.019	-0.004	46.289	0.000	0.000	0.000	0.000	0.000	0.000
137	A	186	ASN	0	-0.095	-0.054	46.949	0.002	0.002	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.056	-0.009	50.400	0.000	0.000	0.000	0.000	0.000	0.000
139	A	188	VAL	0	0.010	-0.004	52.236	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	PRO	0	0.017	0.012	56.022	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	190	GLU	-1	-0.745	-0.831	57.426	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	191	PRO	0	-0.016	-0.020	60.312	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ASP	-1	-0.859	-0.903	62.905	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.040	-0.016	60.879	0.000	0.000	0.000	0.000	0.000	0.000
145	A	194	SER	0	-0.097	-0.065	59.832	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	195	ASP	-1	-0.926	-0.965	54.837	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	196	SER	0	-0.019	-0.019	53.630	0.000	0.000	0.000	0.000	0.000	0.000
148	A	197	GLU	-1	-0.855	-0.914	53.693	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	198	LYS	1	0.910	0.929	48.279	0.023	0.023	0.000	0.000	0.000	0.000
150	A	199	ASN	0	-0.050	-0.020	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	200	LEU	0	0.054	0.010	49.949	0.001	0.001	0.000	0.000	0.000	0.000
152	A	201	PHE	0	0.019	-0.001	48.572	0.001	0.001	0.000	0.000	0.000	0.000
153	A	202	VAL	0	0.053	0.054	53.776	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	MET	0	-0.043	0.020	52.484	0.001	0.001	0.000	0.000	0.000	0.000
155	A	204	LEU	0	-0.014	0.002	54.623	0.001	0.001	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.763	-0.862	57.111	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	206	THR	0	-0.061	-0.049	59.496	0.001	0.001	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.020	0.023	61.288	0.001	0.001	0.000	0.000	0.000	0.000
159	A	208	ILE	0	-0.004	0.001	59.799	0.001	0.001	0.000	0.000	0.000	0.000
160	A	209	ALA	0	-0.039	-0.022	63.702	0.001	0.001	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.006	0.005	65.613	0.001	0.001	0.000	0.000	0.000	0.000
162	A	211	LEU	0	-0.041	-0.026	65.269	0.001	0.001	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.913	0.958	65.558	0.020	0.020	0.000	0.000	0.000	0.000
164	A	213	THR	0	-0.069	-0.009	69.643	0.000	0.000	0.000	0.000	0.000	0.000
165	A	214	PRO	0	0.000	0.023	72.062	0.000	0.000	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.027	-0.047	73.808	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	GLU	-1	-0.962	-0.977	76.675	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	217	GLY	0	-0.031	-0.017	80.011	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	ASN	0	-0.009	-0.002	78.806	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	ASN	0	0.048	0.001	78.288	0.000	0.000	0.000	0.000	0.000	0.000
171	A	220	VAL	0	-0.004	0.010	77.283	0.000	0.000	0.000	0.000	0.000	0.000
172	A	221	GLU	-1	-0.820	-0.907	73.627	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.911	0.957	73.396	0.011	0.011	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.939	-0.959	72.552	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.849	0.908	69.774	0.013	0.013	0.000	0.000	0.000	0.000
176	A	225	ALA	0	0.003	0.001	69.016	0.000	0.000	0.000	0.000	0.000	0.000
177	A	226	ALA	0	0.007	-0.002	68.177	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	227	ALA	0	0.038	0.020	67.751	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ALA	0	-0.022	-0.012	64.599	0.000	0.000	0.000	0.000	0.000	0.000
180	A	229	ILE	0	-0.009	-0.004	63.424	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	230	ASP	-1	-0.867	-0.917	63.334	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.871	0.920	59.191	0.015	0.015	0.000	0.000	0.000	0.000
183	A	232	THR	0	0.000	-0.011	58.636	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	ASN	0	-0.026	-0.007	58.468	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	ARG	1	0.772	0.846	58.238	0.013	0.013	0.000	0.000	0.000	0.000
186	A	235	GLY	0	0.040	0.015	55.320	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	LEU	0	0.037	0.000	53.936	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	237	LYS	1	0.887	0.955	53.576	0.013	0.013	0.000	0.000	0.000	0.000
189	A	238	ASN	0	-0.006	0.000	51.865	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	SER	0	0.028	0.014	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	240	LEU	0	-0.017	-0.014	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.016	0.026	48.226	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	242	ASN	0	-0.020	-0.005	44.111	0.000	0.000	0.000	0.000	0.000	0.000
194	A	243	VAL	0	0.010	-0.006	44.131	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	244	LEU	0	-0.025	-0.002	43.665	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	245	THR	0	0.005	-0.019	41.220	0.000	0.000	0.000	0.000	0.000	0.000
197	A	246	VAL	0	0.008	0.005	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	247	ARG	1	0.815	0.897	38.767	0.031	0.031	0.000	0.000	0.000	0.000
199	A	248	ALA	0	-0.010	0.010	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	249	GLU	-1	-0.918	-0.957	35.850	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	250	LEU	0	-0.022	-0.023	34.745	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	251	GLY	0	0.002	0.014	34.649	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	252	THR	0	-0.002	-0.008	32.476	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	253	GLN	0	0.006	-0.003	30.682	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	254	LEU	0	-0.024	-0.015	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	255	SER	0	-0.015	-0.003	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.861	-0.916	26.936	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	257	LEU	0	-0.002	-0.011	25.386	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	258	SER	0	0.013	0.008	26.130	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	259	THR	0	-0.009	-0.012	26.324	0.002	0.002	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.073	-0.043	22.009	0.002	0.002	0.000	0.000	0.000	0.000
212	A	261	ASP	-1	-0.952	-0.969	22.285	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	262	SER	0	-0.044	-0.024	23.886	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	263	LEU	0	-0.111	-0.030	20.159	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:50:VAL)