FMO DATABASE

FMODB ID: MVMKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2160982.871076
FMO2-HF: Nuclear repulsion	2081584.346192
FMO2-HF: Total energy	-79398.524884
FMO2-MP2: Total energy	-79632.386073

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.
-7.105	-1.943	0.909	-1.99	-4.081	-0.006

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 : 0.039 / q_NPA : 0.012

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	0.018	0.026	3.261	-3.102	-1.412	0.043	-0.339	-1.393	0.005
4	A	53	SER	0	0.045	0.023	2.798	-2.457	-1.073	0.512	-0.735	-1.161	-0.006
5	A	54	GLN	0	0.017	0.003	3.002	-2.253	-0.275	0.355	-0.909	-1.424	-0.005
6	A	55	ALA	0	0.029	0.023	5.061	0.473	0.583	-0.001	-0.007	-0.103	0.000
7	A	56	GLN	0	0.014	-0.006	7.620	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	57	ALA	0	0.053	0.101	8.113	0.147	0.147	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.054	-0.030	8.041	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	59	ASN	0	0.029	-0.015	10.874	0.061	0.061	0.000	0.000	0.000	0.000
11	A	60	SER	0	-0.094	-0.105	11.922	0.060	0.060	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.012	-0.012	13.090	0.063	0.063	0.000	0.000	0.000	0.000
13	A	62	TYR	0	0.016	0.016	13.522	0.028	0.028	0.000	0.000	0.000	0.000
14	A	63	ALA	0	0.015	0.003	16.968	0.040	0.040	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.007	-0.003	17.336	0.030	0.030	0.000	0.000	0.000	0.000
16	A	65	ALA	0	0.006	0.013	19.539	0.026	0.026	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.983	1.003	20.312	0.176	0.176	0.000	0.000	0.000	0.000
18	A	67	THR	0	-0.034	0.003	22.964	0.023	0.023	0.000	0.000	0.000	0.000
19	A	68	PHE	0	-0.015	-0.001	24.278	0.012	0.012	0.000	0.000	0.000	0.000
20	A	69	ALA	0	0.000	-0.017	25.438	0.012	0.012	0.000	0.000	0.000	0.000
21	A	70	THR	0	0.034	0.016	27.029	0.014	0.014	0.000	0.000	0.000	0.000
22	A	71	GLN	0	-0.024	-0.015	28.771	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	72	LYS	1	0.844	0.941	30.303	0.095	0.095	0.000	0.000	0.000	0.000
24	A	73	VAL	0	0.076	0.027	30.630	0.006	0.006	0.000	0.000	0.000	0.000
25	A	74	SER	0	0.017	0.012	33.125	0.008	0.008	0.000	0.000	0.000	0.000
26	A	75	LEU	0	-0.047	-0.003	35.100	0.005	0.005	0.000	0.000	0.000	0.000
27	A	76	GLU	-1	-0.814	-0.923	34.464	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	77	GLU	-1	-0.816	-0.917	37.206	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	78	SER	0	-0.069	-0.026	38.999	0.006	0.006	0.000	0.000	0.000	0.000
30	A	79	VAL	0	0.029	0.005	40.846	0.003	0.003	0.000	0.000	0.000	0.000
31	A	80	LEU	0	0.025	0.005	39.976	0.004	0.004	0.000	0.000	0.000	0.000
32	A	81	SER	0	-0.061	-0.018	43.185	0.005	0.005	0.000	0.000	0.000	0.000
33	A	82	GLN	0	0.015	-0.009	45.080	0.001	0.001	0.000	0.000	0.000	0.000
34	A	83	VAL	0	0.011	0.011	45.262	0.002	0.002	0.000	0.000	0.000	0.000
35	A	84	THR	0	-0.023	-0.011	46.823	0.003	0.003	0.000	0.000	0.000	0.000
36	A	85	THR	0	0.030	0.025	48.939	0.002	0.002	0.000	0.000	0.000	0.000
37	A	86	ALA	0	0.012	0.020	50.987	0.002	0.002	0.000	0.000	0.000	0.000
38	A	87	ILE	0	0.018	-0.004	49.417	0.001	0.001	0.000	0.000	0.000	0.000
39	A	88	GLN	0	-0.003	-0.010	51.862	0.001	0.001	0.000	0.000	0.000	0.000
40	A	89	THR	0	-0.014	-0.007	55.031	0.002	0.002	0.000	0.000	0.000	0.000
41	A	90	ALA	0	0.020	0.007	56.447	0.001	0.001	0.000	0.000	0.000	0.000
42	A	91	GLN	0	-0.005	-0.009	55.536	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.942	-0.968	58.751	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	93	LYS	1	0.931	0.970	61.154	0.024	0.024	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.008	-0.011	60.198	0.001	0.001	0.000	0.000	0.000	0.000
46	A	95	VAL	0	-0.039	-0.020	62.102	0.001	0.001	0.000	0.000	0.000	0.000
47	A	96	TYR	0	-0.024	-0.013	64.613	0.001	0.001	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.005	-0.002	66.157	0.001	0.001	0.000	0.000	0.000	0.000
49	A	98	GLY	0	-0.002	0.011	67.542	0.000	0.000	0.000	0.000	0.000	0.000
50	A	99	ASN	0	-0.014	0.003	68.749	0.001	0.001	0.000	0.000	0.000	0.000
51	A	100	GLY	0	0.060	0.021	72.105	0.000	0.000	0.000	0.000	0.000	0.000
52	A	101	THR	0	-0.106	-0.062	74.919	0.000	0.000	0.000	0.000	0.000	0.000
53	A	102	LEU	0	-0.028	0.009	70.635	0.000	0.000	0.000	0.000	0.000	0.000
54	A	103	SER	0	0.073	0.045	75.106	0.000	0.000	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.675	-0.855	74.665	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.914	-0.947	73.833	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.941	-0.978	72.707	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	107	ARG	1	0.816	0.896	70.291	0.017	0.017	0.000	0.000	0.000	0.000
59	A	108	ALA	0	0.045	0.024	68.963	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	109	SER	0	-0.031	-0.018	68.364	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	110	LEU	0	0.004	0.005	66.081	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	111	ALA	0	-0.004	-0.001	64.511	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.038	-0.012	63.602	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.893	-0.946	62.621	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	114	LEU	0	-0.062	-0.041	59.794	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	115	GLN	0	-0.034	-0.022	58.650	0.000	0.000	0.000	0.000	0.000	0.000
67	A	116	GLY	0	0.032	0.018	58.257	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	117	ILE	0	-0.012	-0.007	55.095	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	118	ARG	1	0.733	0.862	54.379	0.032	0.032	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.841	-0.928	53.543	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	120	GLN	0	-0.064	-0.034	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	121	LEU	0	0.007	0.001	49.558	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	122	MET	0	-0.018	0.008	48.741	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	123	ASN	0	-0.029	-0.022	48.139	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	124	LEU	0	-0.029	-0.001	45.927	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	125	ALA	0	0.019	0.017	44.285	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	126	ASN	0	-0.037	-0.029	43.533	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	127	SER	0	0.017	-0.011	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	128	THR	0	0.003	0.002	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	129	ASP	-1	-0.848	-0.928	33.993	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	130	GLY	0	-0.024	-0.018	36.182	0.002	0.002	0.000	0.000	0.000	0.000
82	A	131	ASN	0	-0.077	-0.037	31.837	0.001	0.001	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.015	-0.006	35.982	0.000	0.000	0.000	0.000	0.000	0.000
84	A	133	ARG	1	0.826	0.913	31.434	0.116	0.116	0.000	0.000	0.000	0.000
85	A	134	TYR	0	-0.006	-0.014	36.612	0.003	0.003	0.000	0.000	0.000	0.000
86	A	135	ILE	0	-0.053	-0.038	36.019	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	136	PHE	0	0.013	0.024	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	137	ALA	0	0.058	0.015	37.582	0.004	0.004	0.000	0.000	0.000	0.000
89	A	138	GLY	0	0.029	0.025	34.703	0.000	0.000	0.000	0.000	0.000	0.000
90	A	139	TYR	0	0.020	-0.007	27.263	0.000	0.000	0.000	0.000	0.000	0.000
91	A	140	LYS	1	0.875	0.948	33.320	0.067	0.067	0.000	0.000	0.000	0.000
92	A	141	THR	0	0.036	0.009	33.293	0.002	0.002	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.803	-0.883	35.340	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.031	-0.011	38.548	0.003	0.003	0.000	0.000	0.000	0.000
95	A	144	ALA	0	-0.017	0.004	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	145	PRO	0	-0.006	0.008	41.482	0.001	0.001	0.000	0.000	0.000	0.000
97	A	146	PHE	0	0.013	0.011	43.374	0.002	0.002	0.000	0.000	0.000	0.000
98	A	147	ASP	-1	-0.791	-0.837	47.026	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	148	GLN	0	0.075	0.024	50.203	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	ALA	0	-0.015	-0.009	52.811	0.001	0.001	0.000	0.000	0.000	0.000
101	A	150	THR	0	-0.036	-0.068	53.335	0.001	0.001	0.000	0.000	0.000	0.000
102	A	151	GLY	0	0.056	0.040	50.831	0.001	0.001	0.000	0.000	0.000	0.000
103	A	152	GLY	0	0.006	0.015	49.914	0.000	0.000	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.054	-0.042	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	154	HIS	1	0.788	0.867	44.406	0.048	0.048	0.000	0.000	0.000	0.000
106	A	155	GLY	0	0.048	0.036	40.496	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	156	GLY	0	-0.105	-0.056	36.880	0.002	0.002	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.866	-0.944	37.815	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.868	0.943	32.835	0.062	0.062	0.000	0.000	0.000	0.000
110	A	159	SER	0	0.057	0.033	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	160	VAL	0	0.000	0.013	28.577	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	161	THR	0	-0.020	0.006	25.926	0.000	0.000	0.000	0.000	0.000	0.000
113	A	162	GLN	0	0.010	-0.008	22.308	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	163	GLN	0	0.031	0.030	18.644	0.021	0.021	0.000	0.000	0.000	0.000
115	A	164	VAL	0	-0.017	-0.013	20.014	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	165	ASP	-1	-0.859	-0.951	17.737	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	166	SER	0	-0.048	-0.023	13.680	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.047	-0.009	16.287	0.008	0.008	0.000	0.000	0.000	0.000
119	A	168	ARG	1	0.934	0.971	19.519	0.081	0.081	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.021	-0.012	21.205	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	170	MET	0	-0.013	0.006	23.711	0.010	0.010	0.000	0.000	0.000	0.000
122	A	171	VAL	0	-0.008	-0.009	26.372	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.055	-0.038	26.815	0.000	0.000	0.000	0.000	0.000	0.000
124	A	173	GLY	0	0.083	0.025	30.211	0.000	0.000	0.000	0.000	0.000	0.000
125	A	174	HIS	0	-0.077	-0.031	33.310	0.001	0.001	0.000	0.000	0.000	0.000
126	A	175	THR	0	-0.013	-0.020	35.870	0.000	0.000	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.091	0.026	38.060	0.003	0.003	0.000	0.000	0.000	0.000
128	A	177	ALA	0	-0.006	0.002	41.245	0.003	0.003	0.000	0.000	0.000	0.000
129	A	178	GLN	0	0.015	0.028	36.371	0.000	0.000	0.000	0.000	0.000	0.000
130	A	179	ILE	0	0.018	0.041	39.769	0.003	0.003	0.000	0.000	0.000	0.000
131	A	180	PHE	0	-0.007	-0.018	43.208	0.003	0.003	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.010	-0.014	45.478	0.004	0.004	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.045	-0.038	44.102	0.000	0.000	0.000	0.000	0.000	0.000
134	A	183	ILE	0	-0.001	0.002	46.251	0.001	0.001	0.000	0.000	0.000	0.000
135	A	184	THR	0	0.034	0.024	45.035	0.000	0.000	0.000	0.000	0.000	0.000
136	A	185	SER	0	-0.004	-0.016	46.214	0.000	0.000	0.000	0.000	0.000	0.000
137	A	186	ASN	0	-0.060	-0.029	46.985	0.003	0.003	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.054	-0.012	50.307	0.001	0.001	0.000	0.000	0.000	0.000
139	A	188	VAL	0	-0.014	-0.017	52.189	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	PRO	0	0.019	0.015	55.975	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	190	GLU	-1	-0.736	-0.834	57.379	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	191	PRO	0	-0.038	-0.033	60.296	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ASP	-1	-0.865	-0.907	63.039	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.029	-0.012	60.819	0.000	0.000	0.000	0.000	0.000	0.000
145	A	194	SER	0	-0.090	-0.055	59.792	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	195	ASP	-1	-0.942	-0.975	54.784	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	196	SER	0	-0.020	-0.015	53.648	0.000	0.000	0.000	0.000	0.000	0.000
148	A	197	GLU	-1	-0.869	-0.946	54.008	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	198	LYS	1	0.900	0.938	47.852	0.031	0.031	0.000	0.000	0.000	0.000
150	A	199	ASN	0	-0.024	0.008	49.932	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	200	LEU	0	0.044	0.003	49.759	0.001	0.001	0.000	0.000	0.000	0.000
152	A	201	PHE	0	0.009	-0.002	48.519	0.001	0.001	0.000	0.000	0.000	0.000
153	A	202	VAL	0	0.048	0.058	53.624	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	MET	0	-0.062	0.003	52.447	0.002	0.002	0.000	0.000	0.000	0.000
155	A	204	LEU	0	-0.014	-0.007	54.373	0.001	0.001	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.771	-0.886	57.001	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	206	THR	0	-0.080	-0.056	59.333	0.001	0.001	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.020	0.026	61.170	0.001	0.001	0.000	0.000	0.000	0.000
159	A	208	ILE	0	0.000	0.006	59.620	0.001	0.001	0.000	0.000	0.000	0.000
160	A	209	ALA	0	-0.029	-0.019	63.535	0.001	0.001	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.003	0.004	65.476	0.001	0.001	0.000	0.000	0.000	0.000
162	A	211	LEU	0	-0.045	-0.030	65.026	0.001	0.001	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.910	0.958	65.672	0.024	0.024	0.000	0.000	0.000	0.000
164	A	213	THR	0	-0.066	-0.008	69.439	0.000	0.000	0.000	0.000	0.000	0.000
165	A	214	PRO	0	0.006	0.017	71.892	0.000	0.000	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.037	-0.041	73.671	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	GLU	-1	-0.980	-0.980	76.543	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	217	GLY	0	-0.023	-0.016	79.869	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	ASN	0	0.008	0.009	78.715	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	ASN	0	0.044	0.001	78.213	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	220	VAL	0	-0.026	-0.009	76.613	0.000	0.000	0.000	0.000	0.000	0.000
172	A	221	GLU	-1	-0.897	-0.958	73.580	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.892	0.954	73.326	0.013	0.013	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.955	-0.975	72.376	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.958	0.983	69.974	0.015	0.015	0.000	0.000	0.000	0.000
176	A	225	ALA	0	0.006	-0.003	68.943	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.001	-0.005	68.114	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	227	ALA	0	0.068	0.043	67.702	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ALA	0	-0.040	-0.026	64.572	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	229	ILE	0	0.008	0.002	63.381	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	230	ASP	-1	-0.893	-0.940	63.293	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.891	0.935	58.969	0.021	0.021	0.000	0.000	0.000	0.000
183	A	232	THR	0	-0.001	-0.005	58.650	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	ASN	0	-0.030	-0.013	58.426	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	ARG	1	0.766	0.846	58.290	0.017	0.017	0.000	0.000	0.000	0.000
186	A	235	GLY	0	0.046	0.018	55.336	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	LEU	0	0.055	0.005	53.922	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	237	LYS	1	0.904	0.967	53.535	0.017	0.017	0.000	0.000	0.000	0.000
189	A	238	ASN	0	0.008	0.013	51.830	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	SER	0	0.015	0.013	49.470	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	240	LEU	0	-0.020	-0.020	48.603	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.005	0.009	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	242	ASN	0	-0.013	-0.010	44.022	0.000	0.000	0.000	0.000	0.000	0.000
194	A	243	VAL	0	0.004	-0.011	44.125	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	244	LEU	0	-0.036	-0.006	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	245	THR	0	0.000	-0.016	41.146	0.000	0.000	0.000	0.000	0.000	0.000
197	A	246	VAL	0	0.017	0.011	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	247	ARG	1	0.889	0.941	38.718	0.034	0.034	0.000	0.000	0.000	0.000
199	A	248	ALA	0	0.008	0.028	39.202	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	249	GLU	-1	-0.925	-0.969	35.906	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	250	LEU	0	-0.024	-0.025	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	251	GLY	0	0.034	0.031	34.541	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	252	THR	0	-0.033	-0.016	32.336	0.000	0.000	0.000	0.000	0.000	0.000
204	A	253	GLN	0	0.018	0.004	30.661	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	254	LEU	0	-0.012	-0.013	29.955	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	255	SER	0	-0.035	-0.010	30.774	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.909	-0.971	27.251	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	257	LEU	0	-0.026	-0.027	25.496	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	258	SER	0	0.038	0.010	25.996	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	259	THR	0	0.024	0.020	26.081	0.003	0.003	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.074	-0.047	21.634	0.008	0.008	0.000	0.000	0.000	0.000
212	A	261	ASP	-1	-1.058	-1.021	22.308	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	262	SER	0	-0.011	-0.005	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	263	LEU	0	-0.107	-0.035	20.279	0.011	0.011	0.000	0.000	0.000	0.000

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