FMO DATABASE

FMODB ID: 2N9MR

Calculation Name: 5X55-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5X55

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5UPT2

Base Structure: X-ray

Registration Date: 2023-09-23

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4116130.866416
FMO2-HF: Nuclear repulsion	4004228.255814
FMO2-HF: Total energy	-111902.610602
FMO2-MP2: Total energy	-112227.661574

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:95:ASN)

Summations of interaction energy for fragment #1(A:95:ASN)

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.
0.795	3.388	0.14	-1.249	-1.484	-0.001

Interaction energy analysis for fragmet #1(A:95:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.038

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	97	ILE	0	0.000	-0.002	3.885	-1.767	-0.211	-0.016	-0.840	-0.699	0.001
4	A	98	ILE	0	0.019	-0.004	6.622	0.635	0.635	0.000	0.000	0.000	0.000
5	A	99	THR	0	0.005	-0.015	9.105	0.171	0.171	0.000	0.000	0.000	0.000
6	A	100	GLU	-1	-0.817	-0.908	6.323	1.201	1.201	0.000	0.000	0.000	0.000
7	A	101	TYR	0	0.014	0.023	3.054	-1.096	-0.188	0.157	-0.376	-0.689	-0.002
8	A	102	ILE	0	-0.033	-0.002	8.987	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	103	LEU	0	-0.020	-0.027	12.514	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	104	ILE	0	0.028	0.030	11.172	0.046	0.046	0.000	0.000	0.000	0.000
11	A	105	ASP	-1	-0.749	-0.860	13.384	0.526	0.526	0.000	0.000	0.000	0.000
12	A	106	ALA	0	0.005	-0.010	14.851	0.133	0.133	0.000	0.000	0.000	0.000
13	A	107	ASN	0	-0.105	-0.068	17.141	0.005	0.005	0.000	0.000	0.000	0.000
14	A	108	ASN	0	-0.032	-0.020	12.628	0.098	0.098	0.000	0.000	0.000	0.000
15	A	109	TYR	0	0.013	0.008	11.589	0.266	0.266	0.000	0.000	0.000	0.000
16	A	110	HIS	0	-0.008	-0.002	8.270	0.001	0.001	0.000	0.000	0.000	0.000
17	A	111	PHE	0	-0.057	-0.019	5.668	0.819	0.819	0.000	0.000	0.000	0.000
18	A	112	LYS	1	0.932	0.959	7.033	-2.430	-2.430	0.000	0.000	0.000	0.000
19	A	113	SER	0	-0.044	-0.073	9.739	-0.273	-0.273	0.000	0.000	0.000	0.000
20	A	114	TRP	0	0.039	-0.035	11.957	0.035	0.035	0.000	0.000	0.000	0.000
21	A	115	ILE	0	0.015	0.010	13.911	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	116	GLU	-1	-0.790	-0.850	11.835	1.288	1.288	0.000	0.000	0.000	0.000
23	A	117	CYS	0	-0.119	-0.053	9.075	0.277	0.277	0.000	0.000	0.000	0.000
24	A	118	PHE	0	0.000	0.004	11.093	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	119	PRO	0	0.042	0.019	13.832	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	120	ASP	-1	-0.857	-0.908	16.994	0.267	0.267	0.000	0.000	0.000	0.000
27	A	121	CYS	0	-0.105	-0.077	18.623	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	122	LYN	0	-0.018	-0.010	14.954	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	123	VAL	0	-0.063	-0.035	15.754	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	124	ASN	0	0.017	0.009	13.785	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	125	LEU	0	-0.006	-0.024	12.987	0.001	0.001	0.000	0.000	0.000	0.000
32	A	126	LYS	1	0.869	0.931	12.965	0.358	0.358	0.000	0.000	0.000	0.000
33	A	127	LEU	0	-0.002	-0.004	9.464	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	128	LEU	0	-0.050	-0.015	8.214	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	129	LEU	0	-0.023	0.004	9.512	0.067	0.067	0.000	0.000	0.000	0.000
36	A	130	PHE	0	-0.019	-0.010	5.655	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	131	ARG	1	0.771	0.877	8.180	0.461	0.461	0.000	0.000	0.000	0.000
38	A	132	PRO	0	0.063	0.022	10.013	0.127	0.127	0.000	0.000	0.000	0.000
39	A	133	GLU	-1	-0.814	-0.905	13.164	-0.633	-0.633	0.000	0.000	0.000	0.000
40	A	134	TRP	0	0.004	-0.015	14.714	0.090	0.090	0.000	0.000	0.000	0.000
41	A	135	PHE	0	-0.019	-0.008	10.926	0.062	0.062	0.000	0.000	0.000	0.000
42	A	136	ASP	-1	-0.806	-0.883	16.800	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	137	PHE	0	0.007	0.012	19.064	0.033	0.033	0.000	0.000	0.000	0.000
44	A	138	PHE	0	0.007	-0.018	16.758	0.029	0.029	0.000	0.000	0.000	0.000
45	A	139	LYS	1	0.859	0.929	19.237	0.311	0.311	0.000	0.000	0.000	0.000
46	A	140	TYR	0	-0.017	-0.014	21.421	0.026	0.026	0.000	0.000	0.000	0.000
47	A	141	VAL	0	-0.012	-0.001	20.974	0.024	0.024	0.000	0.000	0.000	0.000
48	A	142	GLU	-1	-0.837	-0.917	17.941	-0.272	-0.272	0.000	0.000	0.000	0.000
49	A	143	SER	0	-0.072	-0.033	22.573	0.017	0.017	0.000	0.000	0.000	0.000
50	A	144	LYS	1	0.793	0.902	25.763	0.108	0.108	0.000	0.000	0.000	0.000
51	A	145	THR	0	0.046	0.006	26.969	0.005	0.005	0.000	0.000	0.000	0.000
52	A	146	TYR	0	-0.036	-0.058	23.897	0.014	0.014	0.000	0.000	0.000	0.000
53	A	147	PHE	0	0.028	0.020	18.369	0.019	0.019	0.000	0.000	0.000	0.000
54	A	148	PRO	0	0.103	0.037	23.061	0.015	0.015	0.000	0.000	0.000	0.000
55	A	149	GLN	0	-0.001	0.011	24.506	0.030	0.030	0.000	0.000	0.000	0.000
56	A	150	LEU	0	-0.051	-0.006	20.315	0.020	0.020	0.000	0.000	0.000	0.000
57	A	151	GLU	-1	-0.761	-0.888	17.615	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	152	SER	0	-0.001	0.008	20.908	0.031	0.031	0.000	0.000	0.000	0.000
59	A	153	LYS	1	0.869	0.931	23.959	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	154	LEU	0	0.001	0.006	17.912	0.022	0.022	0.000	0.000	0.000	0.000
61	A	155	SER	0	0.044	0.004	20.485	0.036	0.036	0.000	0.000	0.000	0.000
62	A	156	SER	0	-0.045	-0.027	21.385	0.019	0.019	0.000	0.000	0.000	0.000
63	A	157	TYR	0	-0.056	-0.037	21.615	0.001	0.001	0.000	0.000	0.000	0.000
64	A	158	LEU	0	-0.022	-0.001	16.346	0.025	0.025	0.000	0.000	0.000	0.000
65	A	159	GLU	-1	-0.754	-0.868	20.901	0.248	0.248	0.000	0.000	0.000	0.000
66	A	160	LYS	1	0.824	0.921	24.106	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	161	ARG	1	0.861	0.934	21.033	-0.326	-0.326	0.000	0.000	0.000	0.000
68	A	162	GLN	0	-0.022	-0.001	22.556	0.015	0.015	0.000	0.000	0.000	0.000
69	A	163	ARG	1	0.949	0.975	17.522	-0.582	-0.582	0.000	0.000	0.000	0.000
70	A	164	ILE	0	-0.032	-0.012	17.455	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	165	VAL	0	-0.010	0.018	16.749	0.075	0.075	0.000	0.000	0.000	0.000
72	A	166	PRO	0	0.019	-0.006	13.830	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	167	TYR	0	0.064	0.027	11.027	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	168	PRO	0	0.007	0.025	9.591	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	169	GLU	-1	-0.763	-0.875	4.159	3.018	3.147	-0.001	-0.033	-0.096	0.000
76	A	170	LEU	0	-0.043	-0.013	7.406	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	171	LEU	0	-0.061	-0.009	10.201	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	172	PHE	0	0.049	0.008	11.701	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	173	ASN	0	-0.029	-0.033	11.241	-0.157	-0.157	0.000	0.000	0.000	0.000
80	A	174	THR	0	0.007	-0.012	12.236	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	175	MET	0	-0.040	0.002	14.591	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	176	ASN	0	0.028	0.011	9.329	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	177	VAL	0	-0.027	-0.010	11.477	-0.125	-0.125	0.000	0.000	0.000	0.000
84	A	178	LEU	0	-0.059	-0.022	13.558	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	179	PRO	0	0.044	0.034	14.880	0.019	0.019	0.000	0.000	0.000	0.000
86	A	180	PRO	0	0.050	0.027	16.814	0.038	0.038	0.000	0.000	0.000	0.000
87	A	181	GLY	0	0.040	0.017	20.410	0.028	0.028	0.000	0.000	0.000	0.000
88	A	182	LYS	1	0.816	0.907	18.462	0.266	0.266	0.000	0.000	0.000	0.000
89	A	183	ILE	0	-0.027	0.005	20.758	0.019	0.019	0.000	0.000	0.000	0.000
90	A	184	LYS	1	0.761	0.883	22.725	0.120	0.120	0.000	0.000	0.000	0.000
91	A	185	VAL	0	-0.017	-0.006	25.316	0.011	0.011	0.000	0.000	0.000	0.000
92	A	186	VAL	0	0.011	0.016	24.786	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	187	ILE	0	-0.010	-0.009	24.699	0.008	0.008	0.000	0.000	0.000	0.000
94	A	188	LEU	0	0.039	0.025	24.472	0.012	0.012	0.000	0.000	0.000	0.000
95	A	189	GLY	0	0.009	0.008	24.527	0.006	0.006	0.000	0.000	0.000	0.000
96	A	190	GLN	0	-0.091	-0.048	25.699	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	191	ASP	-1	-0.796	-0.894	24.295	0.114	0.114	0.000	0.000	0.000	0.000
98	A	192	PRO	0	-0.026	-0.003	19.677	0.002	0.002	0.000	0.000	0.000	0.000
99	A	193	TYR	0	-0.064	-0.057	21.266	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	194	PRO	0	0.026	0.020	21.548	0.030	0.030	0.000	0.000	0.000	0.000
101	A	195	GLY	0	0.036	0.033	23.070	0.019	0.019	0.000	0.000	0.000	0.000
102	A	196	SER	0	0.015	0.002	20.837	0.017	0.017	0.000	0.000	0.000	0.000
103	A	197	CYS	0	-0.018	0.003	20.094	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	198	ILE	0	0.027	0.000	22.571	0.011	0.011	0.000	0.000	0.000	0.000
105	A	199	SER	0	0.030	0.021	19.390	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	200	GLY	0	0.005	0.011	19.797	0.056	0.056	0.000	0.000	0.000	0.000
107	A	201	VAL	0	-0.014	-0.002	15.828	0.021	0.021	0.000	0.000	0.000	0.000
108	A	202	PRO	0	0.005	-0.001	15.661	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	203	TYR	0	-0.035	-0.033	17.360	0.025	0.025	0.000	0.000	0.000	0.000
110	A	204	ALA	0	-0.023	-0.006	17.906	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	205	MET	0	0.050	0.058	14.218	0.066	0.066	0.000	0.000	0.000	0.000
112	A	206	GLY	0	0.047	0.023	13.819	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	207	CYS	0	-0.063	-0.021	14.829	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	208	SER	0	-0.035	-0.010	17.839	0.031	0.031	0.000	0.000	0.000	0.000
115	A	209	PHE	0	-0.005	-0.023	21.626	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	210	SER	0	-0.006	-0.024	18.275	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	211	VAL	0	-0.043	-0.021	18.865	0.010	0.010	0.000	0.000	0.000	0.000
118	A	212	PRO	0	0.048	0.011	15.456	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	213	LEU	0	0.026	0.005	17.165	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	214	ASN	0	-0.081	-0.063	19.108	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	215	CYS	0	0.007	0.037	19.944	0.023	0.023	0.000	0.000	0.000	0.000
122	A	216	PRO	0	-0.008	-0.006	22.282	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	217	VAL	0	0.026	0.018	24.861	0.008	0.008	0.000	0.000	0.000	0.000
124	A	218	PRO	0	0.015	0.017	24.368	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	219	LYS	1	0.998	0.980	27.429	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	220	SER	0	0.019	0.010	28.683	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	221	LEU	0	-0.002	0.031	24.224	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	222	ALA	0	0.037	0.022	28.266	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	223	ASN	0	-0.035	-0.020	31.075	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	224	ILE	0	-0.009	-0.004	27.767	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	225	TYR	0	0.008	-0.027	25.246	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	226	THR	0	-0.009	-0.016	31.447	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	227	ASN	0	-0.091	-0.048	34.005	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	228	LEU	0	0.029	0.004	29.382	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	229	ILE	0	-0.022	-0.011	33.622	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	230	LYS	1	0.847	0.935	36.298	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	231	PHE	0	-0.039	-0.025	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	232	ASN	0	0.001	0.019	38.292	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	233	HIS	0	-0.035	-0.021	33.181	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	234	MET	0	-0.061	-0.013	28.627	0.003	0.003	0.000	0.000	0.000	0.000
141	A	235	ARG	1	0.911	0.937	33.603	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	236	LYS	1	0.930	0.957	33.456	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	237	ALA	0	0.057	0.035	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	238	PRO	0	0.019	0.012	26.194	0.007	0.007	0.000	0.000	0.000	0.000
145	A	239	LYS	1	0.904	0.959	23.905	-0.265	-0.265	0.000	0.000	0.000	0.000
146	A	240	HIS	0	0.019	0.013	22.053	0.048	0.048	0.000	0.000	0.000	0.000
147	A	241	GLY	0	0.062	0.014	22.575	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	242	CYS	0	-0.004	0.032	17.138	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	243	LEU	0	0.003	-0.020	19.855	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	244	ALA	0	0.043	0.021	16.756	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	245	SER	0	0.018	0.011	18.187	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	246	TRP	0	0.011	-0.011	21.405	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	247	ILE	0	0.021	0.020	17.049	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	248	LEU	0	0.039	0.013	14.537	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	249	GLN	0	-0.036	-0.011	18.419	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	250	GLY	0	0.030	0.012	21.083	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	251	THR	0	-0.016	-0.020	22.213	0.005	0.005	0.000	0.000	0.000	0.000
158	A	252	PHE	0	0.097	0.016	18.219	0.019	0.019	0.000	0.000	0.000	0.000
159	A	253	MET	0	-0.025	-0.004	20.464	0.010	0.010	0.000	0.000	0.000	0.000
160	A	254	ILE	0	0.032	0.044	18.696	0.019	0.019	0.000	0.000	0.000	0.000
161	A	255	ASN	0	0.008	-0.013	19.492	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	256	SER	0	-0.026	-0.025	21.840	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	257	ALA	0	0.009	0.025	23.303	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	258	PHE	0	0.035	-0.001	16.964	0.015	0.015	0.000	0.000	0.000	0.000
165	A	259	THR	0	-0.004	0.004	17.074	0.026	0.026	0.000	0.000	0.000	0.000
166	A	260	THR	0	-0.041	-0.035	19.716	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	261	VAL	0	-0.021	-0.008	20.897	0.026	0.026	0.000	0.000	0.000	0.000
168	A	262	LEU	0	0.019	0.009	20.654	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	263	ASN	0	-0.056	-0.044	22.563	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	264	GLU	-1	-0.810	-0.904	25.323	0.206	0.206	0.000	0.000	0.000	0.000
171	A	265	SER	0	-0.002	-0.010	25.740	0.006	0.006	0.000	0.000	0.000	0.000
172	A	266	GLY	0	0.046	0.022	26.404	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	267	VAL	0	-0.017	0.008	25.423	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	268	HIS	1	0.853	0.930	21.639	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	269	ALA	0	0.052	0.031	25.555	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	270	ARG	1	0.839	0.873	27.570	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	271	THR	0	-0.067	-0.026	23.085	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	272	TRP	0	0.071	0.023	17.683	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	273	GLU	-1	-0.813	-0.866	24.379	0.025	0.025	0.000	0.000	0.000	0.000
180	A	274	SER	0	-0.004	-0.001	26.853	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	275	PHE	0	0.022	0.032	18.168	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	276	THR	0	-0.011	-0.037	23.853	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	277	ALA	0	-0.034	-0.012	24.701	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	278	ASP	-1	-0.695	-0.802	25.237	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	279	LEU	0	-0.037	-0.011	20.565	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	280	ILE	0	-0.041	-0.027	24.082	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	281	ASP	-1	-0.746	-0.837	27.165	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	282	TYR	0	0.011	0.012	21.928	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	283	LEU	0	-0.030	-0.019	22.691	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	284	THR	0	-0.040	-0.040	26.558	0.000	0.000	0.000	0.000	0.000	0.000
191	A	285	ASP	-1	-0.857	-0.905	29.917	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	286	ASN	0	-0.090	-0.051	26.442	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	287	TYR	0	-0.012	-0.005	22.723	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	288	ASP	-1	-0.835	-0.919	28.557	-0.104	-0.104	0.000	0.000	0.000	0.000
195	A	289	ASP	-1	-0.802	-0.887	30.721	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	290	LEU	0	-0.014	-0.002	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	291	ILE	0	-0.019	-0.002	29.467	0.010	0.010	0.000	0.000	0.000	0.000
198	A	292	PHE	0	0.037	0.013	27.996	0.004	0.004	0.000	0.000	0.000	0.000
199	A	293	VAL	0	-0.012	-0.010	29.369	0.004	0.004	0.000	0.000	0.000	0.000
200	A	294	ALA	0	-0.012	-0.009	30.188	0.008	0.008	0.000	0.000	0.000	0.000
201	A	295	TRP	0	-0.014	-0.015	27.654	0.005	0.005	0.000	0.000	0.000	0.000
202	A	296	GLY	0	0.051	0.003	32.131	0.010	0.010	0.000	0.000	0.000	0.000
203	A	297	ALA	0	0.048	0.012	34.303	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	298	HIS	0	0.024	0.027	28.520	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	299	ALA	0	0.058	0.028	30.212	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	300	HIS	0	0.085	0.048	31.526	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	301	LYS	1	0.846	0.921	32.623	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	302	LEU	0	-0.027	-0.011	28.258	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	303	CYS	0	-0.004	-0.005	31.672	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	304	GLN	0	-0.031	-0.014	33.123	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	305	ARG	1	0.793	0.866	30.908	0.042	0.042	0.000	0.000	0.000	0.000
212	A	306	VAL	0	-0.023	0.005	31.490	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	307	ASP	-1	-0.758	-0.856	34.266	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	308	PRO	0	-0.018	-0.017	36.833	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	309	LYS	1	0.806	0.877	38.621	0.054	0.054	0.000	0.000	0.000	0.000
216	A	310	LYS	1	0.817	0.922	32.331	0.109	0.109	0.000	0.000	0.000	0.000
217	A	311	HIS	0	-0.015	-0.008	30.182	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	312	TYR	0	0.028	0.021	34.031	0.011	0.011	0.000	0.000	0.000	0.000
219	A	313	ILE	0	-0.001	-0.008	33.776	0.000	0.000	0.000	0.000	0.000	0.000
220	A	314	ILE	0	-0.023	0.010	33.578	0.004	0.004	0.000	0.000	0.000	0.000
221	A	315	THR	0	-0.049	-0.042	34.740	0.002	0.002	0.000	0.000	0.000	0.000
222	A	316	SER	0	-0.035	-0.016	35.851	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	317	SER	0	-0.013	-0.007	36.580	0.001	0.001	0.000	0.000	0.000	0.000
224	A	318	HIS	0	0.100	0.047	29.060	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	319	PRO	0	0.032	0.042	30.593	0.001	0.001	0.000	0.000	0.000	0.000
226	A	320	SER	0	-0.012	-0.004	33.001	0.010	0.010	0.000	0.000	0.000	0.000
227	A	321	PRO	0	0.033	-0.006	33.767	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	322	TYR	0	0.040	0.028	35.887	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	323	SER	0	-0.020	-0.028	35.972	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	324	VAL	0	-0.017	0.021	36.288	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	325	SER	0	0.013	-0.007	37.869	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	326	ASN	0	-0.030	0.000	40.997	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	327	THR	0	0.023	0.007	41.336	0.000	0.000	0.000	0.000	0.000	0.000
234	A	328	MET	0	-0.038	0.010	37.422	0.006	0.006	0.000	0.000	0.000	0.000
235	A	329	THR	0	-0.014	-0.014	41.506	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	330	SER	0	-0.045	-0.048	38.848	0.006	0.006	0.000	0.000	0.000	0.000
237	A	331	MET	0	-0.022	0.001	40.744	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	332	SER	0	0.009	0.023	40.802	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	333	TYR	0	0.005	-0.025	38.579	0.002	0.002	0.000	0.000	0.000	0.000
240	A	334	GLY	0	0.042	0.015	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	335	PRO	0	0.034	0.008	45.043	0.002	0.002	0.000	0.000	0.000	0.000
242	A	336	ASN	0	-0.029	-0.006	48.426	0.001	0.001	0.000	0.000	0.000	0.000
243	A	337	PRO	0	-0.015	0.012	45.507	0.000	0.000	0.000	0.000	0.000	0.000
244	A	338	LYS	1	0.961	0.970	46.161	0.007	0.007	0.000	0.000	0.000	0.000
245	A	339	LYS	1	0.958	0.974	45.289	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	340	VAL	0	0.026	0.019	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	341	THR	0	0.025	0.005	44.113	0.003	0.003	0.000	0.000	0.000	0.000
248	A	342	TYR	0	0.020	0.012	40.662	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	343	PRO	0	0.053	0.023	40.743	0.004	0.004	0.000	0.000	0.000	0.000
250	A	344	SER	0	0.050	0.029	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	345	PHE	0	-0.018	-0.009	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	346	ASN	0	0.059	0.027	37.349	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	347	SER	0	-0.035	-0.024	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	348	VAL	0	0.001	0.000	37.588	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	349	ASP	-1	-0.721	-0.831	36.712	0.006	0.006	0.000	0.000	0.000	0.000
256	A	350	HIS	0	-0.027	-0.033	33.126	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	351	PHE	0	0.019	0.013	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	352	GLY	0	0.046	0.017	33.460	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	353	LYS	1	0.883	0.956	36.657	0.000	0.000	0.000	0.000	0.000	0.000
260	A	354	ILE	0	0.016	0.015	29.857	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	355	ASN	0	-0.002	0.001	32.177	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	356	GLU	-1	-0.815	-0.896	33.999	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	357	HIS	0	-0.019	0.006	33.338	0.003	0.003	0.000	0.000	0.000	0.000
264	A	358	LEU	0	-0.022	-0.010	29.341	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	359	LYS	1	0.870	0.917	33.203	0.042	0.042	0.000	0.000	0.000	0.000
266	A	360	SER	0	-0.069	-0.044	35.773	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	361	ARG	1	0.879	0.933	34.283	0.072	0.072	0.000	0.000	0.000	0.000
268	A	362	ASN	0	-0.038	-0.016	34.548	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	363	LYS	1	0.811	0.918	29.863	0.104	0.104	0.000	0.000	0.000	0.000
270	A	364	LYS	1	0.975	0.972	26.669	0.169	0.169	0.000	0.000	0.000	0.000
271	A	365	PRO	0	0.054	0.025	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	366	ILE	0	-0.018	-0.005	25.816	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	367	PHE	0	-0.009	-0.003	26.913	0.010	0.010	0.000	0.000	0.000	0.000
274	A	368	TRP	0	0.032	-0.015	26.528	0.005	0.005	0.000	0.000	0.000	0.000
275	A	369	ASP	-1	-0.815	-0.881	27.869	0.054	0.054	0.000	0.000	0.000	0.000
276	A	370	LEU	0	-0.070	-0.032	24.505	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:95:ASN)