FMO DATABASE

FMODB ID: 2N6RR

Calculation Name: 4AEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEZ

Chain ID: A

ChEMBL ID:

UniProt ID: O14417

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4796846.59101
FMO2-HF: Nuclear repulsion	4672405.441993
FMO2-HF: Total energy	-124441.149017
FMO2-MP2: Total energy	-124808.597695

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:125:LEU)

Summations of interaction energy for fragment #1(A:125:LEU)

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.
-2.639	-0.024	3.85	-2.179	-4.286	0.001

Interaction energy analysis for fragmet #1(A:125:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.004

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	127	THR	0	-0.007	-0.007	2.131	-2.553	-0.302	3.759	-2.386	-3.624	0.004
4	A	128	ARG	1	0.969	0.989	3.331	-0.339	0.025	0.091	0.207	-0.662	-0.003
5	A	129	VAL	0	0.042	0.021	4.809	0.218	0.218	0.000	0.000	0.000	0.000
6	A	130	LEU	0	-0.051	-0.031	7.258	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	131	ALA	0	0.038	0.017	11.089	0.027	0.027	0.000	0.000	0.000	0.000
8	A	132	PHE	0	-0.004	0.000	14.415	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	133	LYS	1	0.958	0.973	18.078	0.119	0.119	0.000	0.000	0.000	0.000
10	A	134	LEU	0	-0.045	-0.019	19.782	0.002	0.002	0.000	0.000	0.000	0.000
11	A	135	ASP	-1	-0.867	-0.924	22.659	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	136	ALA	0	-0.014	-0.008	24.425	0.009	0.009	0.000	0.000	0.000	0.000
13	A	137	PRO	0	-0.034	-0.029	25.827	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.851	-0.913	29.659	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	139	ALA	0	-0.004	-0.002	31.536	0.005	0.005	0.000	0.000	0.000	0.000
16	A	140	LYS	1	0.948	0.975	33.346	0.032	0.032	0.000	0.000	0.000	0.000
17	A	141	LYS	1	0.862	0.918	35.695	0.045	0.045	0.000	0.000	0.000	0.000
18	A	142	PRO	0	0.000	0.010	38.936	0.001	0.001	0.000	0.000	0.000	0.000
19	A	143	VAL	0	-0.004	-0.008	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	144	ASP	-1	-0.955	-0.962	43.142	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	162	ARG	1	0.783	0.847	66.514	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	163	ARG	1	0.927	0.970	66.007	0.000	0.000	0.000	0.000	0.000	0.000
23	A	164	PHE	0	0.051	0.019	62.367	0.000	0.000	0.000	0.000	0.000	0.000
24	A	165	ASN	0	0.006	0.005	66.942	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	166	THR	0	0.025	0.010	62.862	0.000	0.000	0.000	0.000	0.000	0.000
26	A	167	THR	0	-0.002	-0.004	62.985	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	168	PRO	0	-0.028	0.004	62.059	0.000	0.000	0.000	0.000	0.000	0.000
28	A	169	GLU	-1	-0.828	-0.913	64.586	0.004	0.004	0.000	0.000	0.000	0.000
29	A	170	ARG	1	0.829	0.915	65.532	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	171	VAL	0	0.002	-0.012	60.281	0.000	0.000	0.000	0.000	0.000	0.000
31	A	172	LEU	0	-0.048	-0.012	61.346	0.000	0.000	0.000	0.000	0.000	0.000
32	A	173	ASP	-1	-0.870	-0.940	58.435	0.003	0.003	0.000	0.000	0.000	0.000
33	A	174	ALA	0	-0.040	-0.022	55.360	0.001	0.001	0.000	0.000	0.000	0.000
34	A	175	PRO	0	0.040	0.031	53.667	0.000	0.000	0.000	0.000	0.000	0.000
35	A	176	GLY	0	0.047	0.010	50.049	0.001	0.001	0.000	0.000	0.000	0.000
36	A	177	ILE	0	-0.051	-0.020	49.947	0.002	0.002	0.000	0.000	0.000	0.000
37	A	178	ILE	0	0.019	0.012	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	179	ASP	-1	-0.750	-0.826	43.673	0.007	0.007	0.000	0.000	0.000	0.000
39	A	180	ASP	-1	-0.805	-0.914	41.216	0.023	0.023	0.000	0.000	0.000	0.000
40	A	181	TYR	0	-0.012	-0.011	41.820	0.001	0.001	0.000	0.000	0.000	0.000
41	A	182	TYR	0	-0.097	-0.075	37.687	0.000	0.000	0.000	0.000	0.000	0.000
42	A	183	LEU	0	-0.005	0.032	43.330	0.002	0.002	0.000	0.000	0.000	0.000
43	A	184	ASN	0	-0.081	-0.073	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	185	LEU	0	0.025	0.019	48.399	0.001	0.001	0.000	0.000	0.000	0.000
45	A	186	LEU	0	0.016	0.012	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	187	ASP	-1	-0.796	-0.874	55.523	0.017	0.017	0.000	0.000	0.000	0.000
47	A	188	TRP	0	-0.027	-0.030	58.360	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	189	SER	0	0.031	0.032	62.214	0.000	0.000	0.000	0.000	0.000	0.000
49	A	190	ASN	0	-0.027	-0.056	64.707	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	191	LEU	0	-0.027	0.008	67.811	0.000	0.000	0.000	0.000	0.000	0.000
51	A	192	ASN	0	-0.032	-0.024	68.040	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	VAL	0	-0.004	0.006	64.616	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	VAL	0	-0.001	0.009	60.619	0.001	0.001	0.000	0.000	0.000	0.000
54	A	195	ALA	0	0.015	0.003	58.722	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	VAL	0	-0.003	-0.012	55.425	0.000	0.000	0.000	0.000	0.000	0.000
56	A	197	ALA	0	-0.011	-0.002	52.331	0.000	0.000	0.000	0.000	0.000	0.000
57	A	198	LEU	0	-0.038	-0.007	51.882	0.000	0.000	0.000	0.000	0.000	0.000
58	A	199	GLU	-1	-0.895	-0.953	48.426	0.010	0.010	0.000	0.000	0.000	0.000
59	A	200	ARG	1	0.798	0.883	48.468	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	201	ASN	0	-0.007	0.011	51.012	0.001	0.001	0.000	0.000	0.000	0.000
61	A	202	VAL	0	-0.020	-0.011	54.256	0.000	0.000	0.000	0.000	0.000	0.000
62	A	203	TYR	0	0.026	0.014	56.168	0.000	0.000	0.000	0.000	0.000	0.000
63	A	204	VAL	0	-0.013	-0.016	59.733	0.000	0.000	0.000	0.000	0.000	0.000
64	A	205	TRP	0	0.005	0.000	62.622	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	206	ASN	0	0.008	0.025	65.202	0.000	0.000	0.000	0.000	0.000	0.000
66	A	207	ALA	0	0.004	-0.001	67.687	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.888	-0.920	69.258	0.008	0.008	0.000	0.000	0.000	0.000
68	A	209	SER	0	-0.039	-0.043	72.296	0.000	0.000	0.000	0.000	0.000	0.000
69	A	210	GLY	0	-0.016	0.000	69.882	0.000	0.000	0.000	0.000	0.000	0.000
70	A	211	SER	0	-0.031	-0.026	69.226	0.000	0.000	0.000	0.000	0.000	0.000
71	A	212	VAL	0	0.008	-0.008	63.721	0.000	0.000	0.000	0.000	0.000	0.000
72	A	213	SER	0	-0.055	-0.048	64.627	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.012	0.001	60.544	0.000	0.000	0.000	0.000	0.000	0.000
74	A	215	LEU	0	-0.060	-0.014	59.362	0.000	0.000	0.000	0.000	0.000	0.000
75	A	216	ALA	0	0.006	-0.009	56.701	0.001	0.001	0.000	0.000	0.000	0.000
76	A	217	GLU	-1	-0.791	-0.871	54.402	0.013	0.013	0.000	0.000	0.000	0.000
77	A	218	THR	0	-0.088	-0.041	49.671	0.001	0.001	0.000	0.000	0.000	0.000
78	A	219	ASP	-1	-0.832	-0.894	48.340	0.023	0.023	0.000	0.000	0.000	0.000
79	A	220	GLU	-1	-0.913	-0.966	47.604	0.017	0.017	0.000	0.000	0.000	0.000
80	A	221	SER	0	-0.103	-0.061	44.154	0.001	0.001	0.000	0.000	0.000	0.000
81	A	222	THR	0	-0.090	-0.063	43.841	0.002	0.002	0.000	0.000	0.000	0.000
82	A	223	TYR	0	0.042	0.027	41.189	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	224	VAL	0	0.021	0.011	47.449	0.002	0.002	0.000	0.000	0.000	0.000
84	A	225	ALA	0	-0.033	-0.019	46.016	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	226	SER	0	-0.016	-0.040	47.699	0.000	0.000	0.000	0.000	0.000	0.000
86	A	227	VAL	0	0.018	0.015	50.633	0.000	0.000	0.000	0.000	0.000	0.000
87	A	228	LYS	1	0.816	0.897	54.480	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	229	TRP	0	0.064	0.035	57.077	0.001	0.001	0.000	0.000	0.000	0.000
89	A	230	SER	0	-0.044	-0.041	60.727	0.001	0.001	0.000	0.000	0.000	0.000
90	A	231	HIS	0	-0.022	-0.023	62.806	0.000	0.000	0.000	0.000	0.000	0.000
91	A	232	ASP	-1	-0.831	-0.876	65.001	0.016	0.016	0.000	0.000	0.000	0.000
92	A	233	GLY	0	-0.026	-0.012	65.396	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	234	SER	0	0.040	-0.004	66.154	0.000	0.000	0.000	0.000	0.000	0.000
94	A	235	PHE	0	-0.031	-0.007	62.965	0.000	0.000	0.000	0.000	0.000	0.000
95	A	236	LEU	0	-0.018	0.003	58.463	0.000	0.000	0.000	0.000	0.000	0.000
96	A	237	SER	0	-0.064	-0.043	56.025	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	VAL	0	0.048	0.012	53.055	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	239	GLY	0	0.004	0.016	50.450	0.001	0.001	0.000	0.000	0.000	0.000
99	A	240	LEU	0	0.038	0.025	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	241	GLY	0	0.050	0.011	44.236	0.002	0.002	0.000	0.000	0.000	0.000
101	A	242	ASN	0	0.029	-0.009	42.796	0.002	0.002	0.000	0.000	0.000	0.000
102	A	243	GLY	0	-0.026	0.007	44.320	0.002	0.002	0.000	0.000	0.000	0.000
103	A	244	LEU	0	-0.046	-0.028	45.785	0.001	0.001	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.012	-0.002	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	246	ASP	-1	-0.737	-0.819	52.441	0.024	0.024	0.000	0.000	0.000	0.000
106	A	247	ILE	0	-0.049	-0.038	55.435	0.000	0.000	0.000	0.000	0.000	0.000
107	A	248	TYR	0	0.022	-0.013	56.630	0.000	0.000	0.000	0.000	0.000	0.000
108	A	249	ASP	-1	-0.815	-0.877	61.731	0.015	0.015	0.000	0.000	0.000	0.000
109	A	250	VAL	0	-0.016	-0.005	65.493	0.000	0.000	0.000	0.000	0.000	0.000
110	A	251	GLU	-1	-0.906	-0.957	66.665	0.012	0.012	0.000	0.000	0.000	0.000
111	A	252	SER	0	-0.089	-0.067	68.320	0.000	0.000	0.000	0.000	0.000	0.000
112	A	253	GLN	0	0.026	0.032	64.830	0.000	0.000	0.000	0.000	0.000	0.000
113	A	254	THR	0	-0.019	-0.008	64.002	0.001	0.001	0.000	0.000	0.000	0.000
114	A	255	LYS	1	0.805	0.892	55.856	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	256	LEU	0	-0.014	0.006	61.773	0.000	0.000	0.000	0.000	0.000	0.000
116	A	257	ARG	1	0.775	0.866	58.352	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	258	THR	0	0.014	-0.017	53.267	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	259	MET	0	-0.079	-0.031	53.908	0.000	0.000	0.000	0.000	0.000	0.000
119	A	260	ALA	0	0.057	0.037	48.993	0.000	0.000	0.000	0.000	0.000	0.000
120	A	261	GLY	0	0.021	-0.013	48.092	0.000	0.000	0.000	0.000	0.000	0.000
121	A	262	HIS	0	-0.055	0.002	44.703	0.004	0.004	0.000	0.000	0.000	0.000
122	A	263	GLN	0	0.025	0.009	39.959	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	264	ALA	0	0.007	-0.005	39.403	0.002	0.002	0.000	0.000	0.000	0.000
124	A	265	ARG	1	0.785	0.894	40.358	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	266	VAL	0	-0.012	0.007	43.341	0.002	0.002	0.000	0.000	0.000	0.000
126	A	267	GLY	0	0.068	0.058	45.370	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	268	CYS	0	-0.065	-0.016	46.246	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	269	LEU	0	0.023	0.013	49.294	0.002	0.002	0.000	0.000	0.000	0.000
129	A	270	SER	0	0.000	0.006	52.783	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	271	TRP	0	0.012	0.005	55.807	0.002	0.002	0.000	0.000	0.000	0.000
131	A	272	ASN	0	-0.055	-0.033	59.127	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	273	ARG	1	0.879	0.934	61.128	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	274	HIS	0	-0.001	0.005	63.153	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	275	VAL	0	-0.043	-0.019	57.868	0.001	0.001	0.000	0.000	0.000	0.000
135	A	276	LEU	0	0.020	0.016	55.201	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	277	SER	0	-0.023	-0.020	52.857	0.001	0.001	0.000	0.000	0.000	0.000
137	A	278	SER	0	0.017	-0.011	50.429	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	279	GLY	0	0.033	0.010	47.087	0.002	0.002	0.000	0.000	0.000	0.000
139	A	280	SER	0	0.021	0.005	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	281	ARG	1	0.907	0.921	35.416	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	282	SER	0	-0.028	-0.030	38.410	0.002	0.002	0.000	0.000	0.000	0.000
142	A	283	GLY	0	-0.035	-0.006	39.410	0.003	0.003	0.000	0.000	0.000	0.000
143	A	284	ALA	0	-0.011	-0.004	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	285	ILE	0	0.003	-0.014	43.960	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	286	HIS	0	-0.035	-0.020	46.268	0.001	0.001	0.000	0.000	0.000	0.000
146	A	287	HIS	0	0.038	0.028	50.354	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	288	HIS	0	0.040	0.016	51.750	0.001	0.001	0.000	0.000	0.000	0.000
148	A	289	ASP	-1	-0.746	-0.850	56.202	0.024	0.024	0.000	0.000	0.000	0.000
149	A	290	VAL	0	0.037	0.005	58.726	0.000	0.000	0.000	0.000	0.000	0.000
150	A	291	ARG	1	0.835	0.902	60.686	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	292	ILE	0	-0.007	0.014	60.263	0.000	0.000	0.000	0.000	0.000	0.000
152	A	293	ALA	0	0.039	0.023	60.483	0.001	0.001	0.000	0.000	0.000	0.000
153	A	294	ASN	0	-0.012	-0.011	55.515	0.001	0.001	0.000	0.000	0.000	0.000
154	A	295	HIS	0	0.064	0.044	52.204	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	296	GLN	0	-0.035	0.001	49.037	0.000	0.000	0.000	0.000	0.000	0.000
156	A	297	ILE	0	0.001	-0.003	54.663	0.001	0.001	0.000	0.000	0.000	0.000
157	A	298	GLY	0	-0.010	-0.008	53.222	0.000	0.000	0.000	0.000	0.000	0.000
158	A	299	THR	0	-0.021	-0.003	47.986	0.000	0.000	0.000	0.000	0.000	0.000
159	A	300	LEU	0	-0.045	-0.015	48.314	0.000	0.000	0.000	0.000	0.000	0.000
160	A	301	GLN	0	0.039	0.007	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	302	GLY	0	0.005	0.007	43.673	0.001	0.001	0.000	0.000	0.000	0.000
162	A	303	HIS	0	-0.021	0.021	41.166	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	304	SER	0	-0.047	-0.042	35.632	0.002	0.002	0.000	0.000	0.000	0.000
164	A	305	SER	0	-0.011	-0.008	35.693	0.002	0.002	0.000	0.000	0.000	0.000
165	A	306	GLU	-1	-0.756	-0.848	37.776	0.032	0.032	0.000	0.000	0.000	0.000
166	A	307	VAL	0	-0.006	0.015	40.326	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	308	CYS	0	-0.069	-0.007	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	309	GLY	0	0.063	0.031	44.892	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	310	LEU	0	-0.038	-0.032	48.476	0.002	0.002	0.000	0.000	0.000	0.000
170	A	311	ALA	0	0.023	0.017	51.085	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	312	TRP	0	-0.011	-0.011	54.759	0.001	0.001	0.000	0.000	0.000	0.000
172	A	313	ARG	1	0.762	0.861	57.616	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	314	SER	0	0.048	0.014	60.352	0.000	0.000	0.000	0.000	0.000	0.000
174	A	315	ASP	-1	-0.766	-0.856	63.524	0.020	0.020	0.000	0.000	0.000	0.000
175	A	316	GLY	0	0.023	0.017	61.546	0.000	0.000	0.000	0.000	0.000	0.000
176	A	317	LEU	0	-0.056	-0.035	61.843	0.001	0.001	0.000	0.000	0.000	0.000
177	A	318	GLN	0	-0.079	-0.050	57.352	0.000	0.000	0.000	0.000	0.000	0.000
178	A	319	LEU	0	0.012	0.023	52.435	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	320	ALA	0	-0.010	-0.005	52.260	0.001	0.001	0.000	0.000	0.000	0.000
180	A	321	SER	0	0.008	-0.011	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	322	GLY	0	0.033	0.019	45.948	0.000	0.000	0.000	0.000	0.000	0.000
182	A	323	GLY	0	0.033	0.027	42.161	0.000	0.000	0.000	0.000	0.000	0.000
183	A	324	ASN	0	0.045	-0.008	35.436	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	325	ASP	-1	-0.801	-0.880	37.049	0.045	0.045	0.000	0.000	0.000	0.000
185	A	326	ASN	0	-0.015	-0.006	37.283	0.000	0.000	0.000	0.000	0.000	0.000
186	A	327	VAL	0	-0.049	0.005	40.184	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	328	VAL	0	0.013	-0.001	42.749	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	329	GLN	0	-0.006	0.011	44.134	0.000	0.000	0.000	0.000	0.000	0.000
189	A	330	ILE	0	-0.005	-0.002	48.401	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	331	TRP	0	0.045	0.013	46.844	0.002	0.002	0.000	0.000	0.000	0.000
191	A	332	ASP	-1	-0.761	-0.863	53.669	0.026	0.026	0.000	0.000	0.000	0.000
192	A	333	ALA	0	0.012	-0.016	56.487	0.001	0.001	0.000	0.000	0.000	0.000
193	A	334	ARG	1	0.855	0.931	56.799	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	335	SER	0	-0.081	-0.053	53.769	0.001	0.001	0.000	0.000	0.000	0.000
195	A	336	SER	0	0.058	0.023	50.531	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	337	ILE	0	0.008	0.018	49.132	0.002	0.002	0.000	0.000	0.000	0.000
197	A	338	PRO	0	0.015	0.019	47.163	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	339	LYS	1	0.758	0.887	50.491	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	340	PHE	0	-0.032	-0.034	50.863	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	341	THR	0	0.020	0.001	44.294	0.001	0.001	0.000	0.000	0.000	0.000
201	A	342	LYS	1	0.803	0.902	46.578	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	343	THR	0	0.074	0.027	41.435	0.000	0.000	0.000	0.000	0.000	0.000
203	A	344	ASN	0	-0.019	-0.014	42.391	0.001	0.001	0.000	0.000	0.000	0.000
204	A	345	HIS	0	-0.002	0.031	43.477	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	346	ASN	0	-0.044	-0.044	39.163	0.003	0.003	0.000	0.000	0.000	0.000
206	A	347	ALA	0	-0.047	-0.022	38.335	0.000	0.000	0.000	0.000	0.000	0.000
207	A	348	ALA	0	0.035	0.022	39.542	0.000	0.000	0.000	0.000	0.000	0.000
208	A	349	VAL	0	-0.025	-0.011	41.109	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	350	LYS	1	0.846	0.937	44.869	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	351	ALA	0	-0.006	0.017	46.737	0.000	0.000	0.000	0.000	0.000	0.000
211	A	352	VAL	0	0.010	-0.016	49.449	0.001	0.001	0.000	0.000	0.000	0.000
212	A	353	ALA	0	0.018	0.015	52.141	0.000	0.000	0.000	0.000	0.000	0.000
213	A	354	TRP	0	0.007	-0.015	55.983	0.000	0.000	0.000	0.000	0.000	0.000
214	A	355	CYS	0	-0.025	0.010	58.942	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	356	PRO	0	0.006	0.003	61.896	0.000	0.000	0.000	0.000	0.000	0.000
216	A	357	TRP	0	-0.019	-0.017	63.979	0.000	0.000	0.000	0.000	0.000	0.000
217	A	358	GLN	0	-0.014	-0.025	63.855	0.000	0.000	0.000	0.000	0.000	0.000
218	A	359	SER	0	0.076	0.041	63.413	0.000	0.000	0.000	0.000	0.000	0.000
219	A	360	ASN	0	-0.001	0.004	61.359	0.001	0.001	0.000	0.000	0.000	0.000
220	A	361	LEU	0	-0.060	-0.005	58.800	0.001	0.001	0.000	0.000	0.000	0.000
221	A	362	LEU	0	-0.007	0.003	53.042	0.000	0.000	0.000	0.000	0.000	0.000
222	A	363	ALA	0	0.003	0.007	54.689	0.000	0.000	0.000	0.000	0.000	0.000
223	A	364	THR	0	-0.006	-0.024	49.186	0.001	0.001	0.000	0.000	0.000	0.000
224	A	365	GLY	0	0.025	0.000	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	366	GLY	0	0.023	0.034	44.755	0.001	0.001	0.000	0.000	0.000	0.000
226	A	367	GLY	0	0.054	0.015	41.896	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	368	THR	0	-0.002	-0.034	39.336	0.000	0.000	0.000	0.000	0.000	0.000
228	A	369	MET	0	-0.010	0.000	34.689	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	370	ASP	-1	-0.770	-0.855	39.367	0.019	0.019	0.000	0.000	0.000	0.000
230	A	371	LYS	1	0.851	0.941	42.563	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	372	GLN	0	-0.036	-0.011	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	373	ILE	0	0.033	0.011	47.921	0.001	0.001	0.000	0.000	0.000	0.000
233	A	374	HIS	0	-0.026	-0.006	46.546	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	375	PHE	0	0.047	0.011	51.834	0.000	0.000	0.000	0.000	0.000	0.000
235	A	376	TRP	0	-0.007	-0.035	48.870	0.001	0.001	0.000	0.000	0.000	0.000
236	A	377	ASN	0	0.045	0.025	55.566	0.000	0.000	0.000	0.000	0.000	0.000
237	A	378	ALA	0	0.043	0.014	56.352	0.001	0.001	0.000	0.000	0.000	0.000
238	A	379	ALA	0	-0.017	-0.012	57.408	0.001	0.001	0.000	0.000	0.000	0.000
239	A	380	THR	0	-0.023	-0.023	58.499	0.001	0.001	0.000	0.000	0.000	0.000
240	A	381	GLY	0	0.045	0.044	54.370	0.001	0.001	0.000	0.000	0.000	0.000
241	A	382	ALA	0	-0.016	-0.010	53.633	0.000	0.000	0.000	0.000	0.000	0.000
242	A	383	ARG	1	0.897	0.949	50.389	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	384	VAL	0	-0.033	-0.017	54.458	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	385	ASN	0	0.013	0.013	56.126	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	386	THR	0	-0.067	-0.053	51.404	0.001	0.001	0.000	0.000	0.000	0.000
246	A	387	VAL	0	-0.009	0.005	52.624	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	388	ASP	-1	-0.798	-0.887	48.330	0.007	0.007	0.000	0.000	0.000	0.000
248	A	389	ALA	0	-0.022	-0.019	49.541	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	390	GLY	0	0.027	0.026	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	SER	0	0.026	-0.040	46.216	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	392	GLN	0	-0.028	-0.008	41.906	0.000	0.000	0.000	0.000	0.000	0.000
252	A	393	VAL	0	0.010	0.018	45.277	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	394	THR	0	-0.047	-0.041	46.907	0.002	0.002	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.009	-0.016	48.861	0.001	0.001	0.000	0.000	0.000	0.000
255	A	396	LEU	0	0.012	-0.010	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	397	ILE	0	0.004	0.010	54.885	0.001	0.001	0.000	0.000	0.000	0.000
257	A	398	TRP	0	-0.007	-0.019	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	399	SER	0	0.022	0.000	61.405	0.000	0.000	0.000	0.000	0.000	0.000
259	A	400	PRO	0	0.030	0.019	64.808	0.000	0.000	0.000	0.000	0.000	0.000
260	A	401	HIS	1	0.772	0.867	67.450	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	402	SER	0	0.001	-0.017	67.578	0.000	0.000	0.000	0.000	0.000	0.000
262	A	403	LYS	1	0.890	0.965	66.527	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	404	GLU	-1	-0.764	-0.828	63.712	0.006	0.006	0.000	0.000	0.000	0.000
264	A	405	ILE	0	-0.029	-0.013	57.096	0.001	0.001	0.000	0.000	0.000	0.000
265	A	406	MET	0	-0.004	0.013	58.847	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	407	SER	0	0.013	-0.010	53.262	0.001	0.001	0.000	0.000	0.000	0.000
267	A	408	THR	0	0.019	0.041	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	409	HIS	0	0.028	0.023	48.655	0.001	0.001	0.000	0.000	0.000	0.000
269	A	410	GLY	0	0.026	0.013	45.830	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	411	PHE	0	-0.006	0.009	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	412	PRO	0	-0.057	-0.050	43.830	0.001	0.001	0.000	0.000	0.000	0.000
272	A	413	ASP	-1	-0.809	-0.884	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	414	ASN	0	-0.024	0.002	47.437	0.001	0.001	0.000	0.000	0.000	0.000
274	A	415	ASN	0	0.003	-0.024	50.129	0.000	0.000	0.000	0.000	0.000	0.000
275	A	416	LEU	0	-0.010	-0.006	53.236	0.001	0.001	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.040	-0.031	55.124	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	418	ILE	0	-0.030	-0.025	57.165	0.001	0.001	0.000	0.000	0.000	0.000
278	A	419	TRP	0	-0.014	-0.017	53.931	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	420	SER	0	-0.005	-0.010	60.724	0.001	0.001	0.000	0.000	0.000	0.000
280	A	421	TYR	0	0.006	-0.016	58.800	0.000	0.000	0.000	0.000	0.000	0.000
281	A	422	SER	0	-0.028	-0.023	62.843	0.000	0.000	0.000	0.000	0.000	0.000
282	A	423	SER	0	0.007	-0.026	62.762	0.000	0.000	0.000	0.000	0.000	0.000
283	A	424	SER	0	-0.003	0.007	62.946	0.001	0.001	0.000	0.000	0.000	0.000
284	A	425	GLY	0	0.022	0.030	59.872	0.000	0.000	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.018	0.000	56.844	0.000	0.000	0.000	0.000	0.000	0.000
286	A	427	THR	0	-0.039	-0.019	60.082	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	428	LYS	1	0.867	0.949	53.684	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.012	0.005	59.811	0.000	0.000	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.009	-0.008	61.326	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	431	ASP	-1	-0.783	-0.856	55.668	0.003	0.003	0.000	0.000	0.000	0.000
291	A	432	ILE	0	-0.013	0.008	57.652	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	433	PRO	0	0.047	0.029	54.263	0.001	0.001	0.000	0.000	0.000	0.000
293	A	434	ALA	0	-0.017	-0.003	54.609	0.000	0.000	0.000	0.000	0.000	0.000
294	A	435	HIS	0	-0.021	-0.022	52.421	0.001	0.001	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.874	-0.929	51.914	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	437	THR	0	-0.052	-0.045	47.088	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	438	ARG	1	0.832	0.907	41.038	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	439	VAL	0	0.039	0.028	47.773	0.001	0.001	0.000	0.000	0.000	0.000
299	A	440	LEU	0	-0.063	-0.008	45.160	0.001	0.001	0.000	0.000	0.000	0.000
300	A	441	TYR	0	-0.007	-0.029	47.368	0.002	0.002	0.000	0.000	0.000	0.000
301	A	442	SER	0	-0.021	-0.027	52.331	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	443	ALA	0	0.028	0.032	55.865	0.001	0.001	0.000	0.000	0.000	0.000
303	A	444	LEU	0	-0.032	-0.008	59.076	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	445	SER	0	0.039	0.006	62.494	0.000	0.000	0.000	0.000	0.000	0.000
305	A	446	PRO	0	0.053	0.033	65.923	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	ASP	-1	-0.820	-0.894	67.783	0.008	0.008	0.000	0.000	0.000	0.000
307	A	448	GLY	0	-0.028	-0.010	66.980	0.000	0.000	0.000	0.000	0.000	0.000
308	A	449	ARG	1	0.784	0.874	68.032	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	450	ILE	0	-0.003	0.000	64.958	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	451	LEU	0	-0.014	-0.005	58.517	0.001	0.001	0.000	0.000	0.000	0.000
311	A	452	SER	0	-0.037	-0.014	60.141	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	453	THR	0	-0.016	-0.052	55.571	0.001	0.001	0.000	0.000	0.000	0.000
313	A	454	ALA	0	0.035	0.012	54.054	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	455	ALA	0	-0.036	-0.008	50.268	0.001	0.001	0.000	0.000	0.000	0.000
315	A	456	SER	0	0.015	-0.016	46.690	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	457	ASP	-1	-0.764	-0.869	49.196	0.001	0.001	0.000	0.000	0.000	0.000
317	A	458	GLU	-1	-0.848	-0.919	51.419	0.002	0.002	0.000	0.000	0.000	0.000
318	A	459	ASN	0	-0.042	-0.012	53.531	0.000	0.000	0.000	0.000	0.000	0.000
319	A	460	LEU	0	0.008	-0.001	55.742	0.001	0.001	0.000	0.000	0.000	0.000
320	A	461	LYS	1	0.794	0.910	55.735	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	462	PHE	0	0.032	0.003	60.249	0.001	0.001	0.000	0.000	0.000	0.000
322	A	463	TRP	0	0.003	-0.005	58.332	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	464	ARG	1	0.808	0.861	63.718	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	465	VAL	0	0.008	-0.002	62.682	0.000	0.000	0.000	0.000	0.000	0.000
325	A	466	TYR	0	-0.069	-0.039	66.031	0.000	0.000	0.000	0.000	0.000	0.000
326	A	467	ASP	-1	-0.744	-0.808	69.361	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:LEU)