FMO DATABASE

FMODB ID: 94G92

Calculation Name: 3OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OTC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NWX6

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3509104.245347
FMO2-HF: Nuclear repulsion	3399541.653381
FMO2-HF: Total energy	-109562.591966
FMO2-MP2: Total energy	-109879.908543

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-12.603	-8.684	6.889	-5.021	-5.79	-0.016

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.022

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	6	PHE	0	0.070	0.019	2.214	-4.837	-0.812	0.710	-2.162	-2.574	0.002
4	A	7	GLU	-1	-0.921	-0.974	1.910	-8.372	-8.658	6.174	-2.820	-3.069	-0.018
5	A	8	TYR	0	0.006	0.009	3.956	-0.303	-0.123	0.005	-0.039	-0.147	0.000
6	A	9	VAL	0	-0.002	-0.009	6.796	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.958	0.974	7.240	0.896	0.896	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.928	-0.953	9.779	0.288	0.288	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.083	-0.030	11.106	0.024	0.024	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-1.023	-0.993	12.552	-0.389	-0.389	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.008	0.008	15.561	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.892	-0.951	19.142	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.786	-0.889	21.118	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.042	-0.023	23.878	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.061	-0.021	25.912	0.014	0.014	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.026	0.012	29.610	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.042	0.007	31.921	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	HIS	0	0.009	0.002	33.251	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.038	0.003	35.321	0.006	0.006	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.024	0.008	35.775	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.011	0.017	31.376	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	VAL	0	0.004	-0.004	34.735	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.004	0.004	31.360	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.841	0.920	34.132	0.039	0.039	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.021	-0.018	32.291	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.804	-0.910	35.823	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.029	0.022	36.362	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.944	0.964	32.668	0.038	0.038	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.071	-0.046	36.870	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.078	0.023	37.974	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	HIS	0	0.025	0.043	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.961	0.971	40.573	0.025	0.025	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.027	-0.005	39.702	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.057	0.026	42.882	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.957	-0.980	46.209	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.874	0.933	44.044	0.023	0.023	0.000	0.000	0.000	0.000
37	A	40	HIS	0	-0.029	0.007	41.817	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.037	-0.010	46.820	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.006	-0.006	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.003	0.003	50.083	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.928	0.982	49.918	0.024	0.024	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.023	-0.025	54.578	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.040	-0.041	51.963	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.726	-0.845	49.358	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.034	0.003	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.890	0.957	48.273	0.032	0.032	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.015	0.004	45.455	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.013	0.000	44.773	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.015	-0.013	45.559	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.023	0.040	40.522	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.031	-0.005	39.733	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.003	-0.001	40.701	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.972	1.019	40.524	0.066	0.066	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.054	-0.005	36.792	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.020	-0.002	36.835	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.058	-0.050	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.023	0.014	34.229	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.058	-0.031	32.701	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.087	-0.057	33.851	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.996	-0.991	36.139	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.963	-0.962	30.952	-0.135	-0.135	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.072	-0.022	28.595	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.887	-0.949	29.802	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.869	-0.942	32.704	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.027	0.029	33.550	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.031	-0.011	36.787	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.014	-0.004	40.383	0.003	0.003	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.016	0.005	39.718	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.036	-0.042	41.399	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.053	0.018	42.292	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.048	-0.007	43.564	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.037	0.008	44.627	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.899	-0.953	41.634	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.832	-0.920	39.887	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.006	-0.025	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.067	-0.026	37.972	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.002	0.004	35.269	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.008	-0.002	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.032	0.015	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.917	0.955	35.687	0.089	0.089	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.947	0.985	35.596	0.046	0.046	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.909	0.946	35.663	0.070	0.070	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.050	-0.018	31.374	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.008	-0.041	27.761	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	TRP	0	0.027	0.035	27.362	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.083	0.026	21.368	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.898	0.951	22.036	0.175	0.175	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.822	0.900	25.118	0.089	0.089	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.921	0.961	17.868	0.190	0.190	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.063	0.018	24.711	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.005	-0.024	21.916	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.889	0.971	19.667	0.254	0.254	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.031	0.017	24.110	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.014	0.012	25.731	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.000	-0.017	22.928	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	HIS	0	0.009	0.024	22.638	0.009	0.009	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.013	0.019	26.765	0.004	0.004	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.009	-0.007	28.374	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.055	-0.035	26.271	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.050	0.034	28.363	0.009	0.009	0.000	0.000	0.000	0.000
101	A	104	PHE	0	0.028	0.008	30.481	0.006	0.006	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.007	-0.004	30.715	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.009	-0.015	29.249	0.005	0.005	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.012	-0.008	31.952	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.033	-0.010	35.212	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.036	-0.024	34.343	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.046	-0.011	34.877	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	TYR	0	0.003	-0.013	37.041	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.004	0.001	39.997	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.951	0.953	41.851	0.053	0.053	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.911	-0.938	43.675	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.044	-0.024	43.548	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	PHE	0	-0.083	-0.045	44.815	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.927	-0.960	46.929	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.929	-0.958	49.097	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.053	-0.011	46.868	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.002	0.000	44.942	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.003	-0.002	37.899	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.028	-0.027	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.040	-0.031	36.950	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.021	0.022	33.118	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.004	0.002	34.580	0.002	0.002	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.000	0.001	32.577	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.014	-0.024	32.089	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.933	-0.956	31.681	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.045	0.021	31.527	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.901	0.964	31.260	0.040	0.040	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.027	0.001	29.394	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.035	-0.003	32.438	0.006	0.006	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.004	-0.006	32.583	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.006	0.006	35.674	0.006	0.006	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.032	0.019	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.006	0.001	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.092	0.025	43.330	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.042	-0.020	45.368	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.022	0.002	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.021	0.020	40.759	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.933	0.961	43.733	0.032	0.032	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.803	-0.892	47.213	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.019	0.014	40.158	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.032	-0.007	43.178	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.042	0.011	45.839	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	TRP	0	-0.049	0.000	42.412	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.830	0.914	42.616	0.034	0.034	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.057	0.017	46.647	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.048	-0.027	49.766	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.903	-0.969	47.344	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.011	0.012	49.143	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	HIS	0	-0.023	-0.009	50.538	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.019	-0.022	53.333	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.004	0.000	49.248	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.068	0.057	53.089	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.027	0.010	54.726	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.029	-0.020	55.543	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.025	-0.010	52.039	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	THR	0	0.002	-0.020	56.260	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.031	0.014	58.976	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.039	-0.016	56.098	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	TRP	0	0.013	-0.017	53.746	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.018	0.039	59.501	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.024	0.000	62.994	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.049	-0.008	58.655	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.082	-0.045	58.901	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.011	0.003	63.091	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.021	-0.013	66.538	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.002	0.021	65.712	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.041	-0.012	64.903	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.024	0.001	61.733	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.058	0.006	57.152	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.024	0.011	59.310	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.011	0.000	60.370	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.029	0.018	60.850	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.023	-0.007	57.041	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.001	-0.008	60.282	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.911	0.969	63.135	0.010	0.010	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.022	0.007	60.603	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.039	0.004	59.910	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.009	0.007	61.466	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.067	-0.031	62.847	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.002	-0.011	62.306	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.016	-0.025	61.037	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.008	-0.003	62.711	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.797	-0.900	65.894	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.916	0.963	58.520	0.014	0.014	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.024	-0.016	64.504	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.923	-0.953	65.756	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.044	0.025	66.266	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.038	-0.015	62.372	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.017	0.002	66.996	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.013	-0.020	70.045	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.953	-0.979	69.401	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.046	-0.029	66.888	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASN	0	-0.046	0.003	69.580	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.011	-0.003	64.382	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.025	-0.019	66.768	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.105	0.043	57.208	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.058	-0.044	61.901	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.021	0.001	63.066	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.909	-0.939	59.144	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.005	0.002	55.971	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.024	-0.007	55.683	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.018	-0.003	50.033	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	TYR	0	0.019	0.006	51.628	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.875	0.955	53.450	0.026	0.026	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.826	0.916	53.151	0.028	0.028	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.124	0.107	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.033	-0.030	46.217	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.019	0.002	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.011	0.006	41.723	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.030	0.009	43.894	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	TRP	0	-0.034	-0.028	38.251	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLN	0	0.017	0.003	44.744	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.910	0.950	45.741	0.059	0.059	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.061	0.038	47.995	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.931	-0.983	48.912	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.909	-0.937	49.159	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.012	-0.015	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	MET	0	0.010	0.013	50.145	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.008	-0.024	55.811	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.922	0.971	50.404	0.058	0.058	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.948	-0.972	56.893	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.008	0.010	57.577	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.941	0.958	54.641	0.053	0.053	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.023	-0.003	57.322	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.059	0.036	60.246	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.012	-0.010	62.969	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.943	-0.976	65.510	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.038	-0.019	68.147	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.929	-0.949	63.812	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.012	0.014	63.651	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.935	0.969	64.639	0.033	0.033	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.924	0.951	60.336	0.041	0.041	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.045	0.030	58.279	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.007	-0.004	58.982	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.020	-0.017	53.962	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.051	0.024	53.393	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.924	0.959	43.410	0.072	0.072	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.014	-0.007	48.246	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.904	0.952	43.394	0.069	0.069	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.000	-0.009	42.716	0.004	0.004	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.973	1.000	42.394	0.066	0.066	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.051	0.040	40.718	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.008	-0.002	43.647	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.014	-0.011	46.431	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.008	0.004	48.182	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	HIS	0	-0.002	0.007	49.915	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	CYS	0	0.003	0.009	52.264	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.805	-0.916	52.719	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.035	-0.020	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.011	-0.002	51.360	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	GLY	0	-0.001	0.008	53.176	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.930	-0.985	54.493	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.043	-0.024	55.766	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	PHE	0	0.042	0.017	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.035	-0.009	46.284	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.895	0.956	52.316	0.028	0.028	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.925	-0.950	54.430	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	261	HIS	1	0.837	0.930	49.541	0.041	0.041	0.000	0.000	0.000	0.000
259	A	262	PRO	0	0.046	0.028	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.874	-0.949	46.745	-0.049	-0.049	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.055	-0.024	43.891	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.046	-0.038	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.972	-0.966	44.991	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.990	-0.995	40.100	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)