FMO DATABASE

FMODB ID: ZYLNN

Calculation Name: 2AJ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KUP8

Base Structure: X-ray

Registration Date: 2023-03-13

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1972144.557868
FMO2-HF: Nuclear repulsion	1898155.858743
FMO2-HF: Total energy	-73988.699125
FMO2-MP2: Total energy	-74201.66687

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
-3.386	0.323	-0.021	-1.831	-1.856	-0.008

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.063

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	8	ILE	0	-0.003	0.019	3.183	-0.764	2.945	-0.021	-1.831	-1.856	-0.008
4	A	9	GLU	-1	-0.905	-0.957	6.193	-2.139	-2.139	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.057	-0.022	8.799	0.342	0.342	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.019	0.003	11.314	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	12	HIS	0	-0.047	-0.044	14.072	0.036	0.036	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.023	-0.002	17.792	0.014	0.014	0.000	0.000	0.000	0.000
9	A	14	MET	0	0.036	0.031	19.912	0.019	0.019	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.023	0.003	23.058	0.024	0.024	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.022	-0.001	25.425	0.012	0.012	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.010	-0.009	28.714	0.018	0.018	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.038	0.024	30.838	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	HIS	0	-0.027	-0.013	28.659	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.041	-0.014	32.858	0.004	0.004	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.006	0.008	32.605	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.037	-0.024	35.227	0.009	0.009	0.000	0.000	0.000	0.000
18	A	23	ALA	0	0.007	0.018	36.352	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	MET	0	0.017	0.010	35.195	0.007	0.007	0.000	0.000	0.000	0.000
20	A	25	PRO	0	-0.023	-0.027	38.321	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.039	-0.011	37.421	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	MET	0	-0.014	0.024	37.458	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.937	0.969	35.362	0.134	0.134	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.777	-0.917	40.703	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	30	PRO	0	-0.059	-0.039	42.445	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.014	0.018	43.444	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	PHE	0	0.052	0.021	40.491	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.825	0.916	42.129	0.082	0.082	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.898	0.952	43.106	0.068	0.068	0.000	0.000	0.000	0.000
30	A	35	SER	0	0.018	0.016	41.226	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.001	-0.011	39.301	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.007	0.013	37.422	0.005	0.005	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.003	0.006	36.410	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	39	ILE	0	-0.012	0.000	31.449	0.003	0.003	0.000	0.000	0.000	0.000
35	A	40	CYS	0	-0.046	-0.034	34.413	0.004	0.004	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.893	-0.963	31.339	-0.132	-0.132	0.000	0.000	0.000	0.000
37	A	42	HIS	0	-0.044	-0.018	25.894	0.004	0.004	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.038	0.008	25.632	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.027	0.000	19.954	0.026	0.026	0.000	0.000	0.000	0.000
40	A	45	ASP	-1	-0.900	-0.936	24.794	-0.186	-0.186	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.057	-0.029	28.159	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.027	-0.007	29.378	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	48	MET	0	0.019	0.035	31.694	0.008	0.008	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.033	0.001	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.003	0.021	37.396	0.005	0.005	0.000	0.000	0.000	0.000
46	A	51	MET	0	-0.045	-0.010	40.878	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.005	0.008	41.326	0.005	0.005	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.037	-0.051	44.232	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.033	0.022	46.804	0.002	0.002	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.058	-0.011	48.612	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	ILE	0	0.015	-0.003	51.966	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.956	-0.977	54.031	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.030	-0.009	55.165	0.002	0.002	0.000	0.000	0.000	0.000
54	A	59	THR	0	0.025	0.014	56.825	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.005	0.016	55.161	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.054	0.010	56.716	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.059	-0.025	60.187	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	MET	0	0.010	0.015	53.456	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.047	0.025	56.301	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.974	0.973	58.920	0.034	0.034	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.084	-0.026	59.303	0.001	0.001	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.074	-0.043	56.043	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.966	-0.983	59.135	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.075	-0.031	56.628	0.000	0.000	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.950	-0.970	60.150	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.064	-0.022	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.027	0.012	59.710	0.001	0.001	0.000	0.000	0.000	0.000
68	A	73	TYR	0	-0.033	-0.028	58.749	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.004	-0.003	63.355	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.028	0.012	62.223	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	SER	0	0.036	0.012	63.439	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	HIS	1	0.815	0.926	57.753	0.036	0.036	0.000	0.000	0.000	0.000
73	A	78	GLN	0	-0.065	-0.064	61.091	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.858	-0.932	61.645	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.052	-0.051	55.828	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.080	0.026	57.541	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.928	0.958	59.835	0.033	0.033	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.906	0.994	53.978	0.045	0.045	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.038	0.017	53.739	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.022	0.017	51.940	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	86	PHE	0	-0.021	-0.042	48.251	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.009	0.000	47.127	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.023	0.001	44.656	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.040	-0.011	42.646	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.011	0.012	41.856	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.015	0.006	39.630	0.002	0.002	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.001	-0.017	43.055	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.884	-0.954	45.435	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.948	-0.951	48.112	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.912	0.955	43.870	0.073	0.073	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.023	-0.005	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	PHE	0	-0.009	-0.019	42.168	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.015	0.006	45.641	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.027	0.031	41.019	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	HIS	0	0.031	-0.001	44.260	0.003	0.003	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.924	0.981	43.955	0.050	0.050	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.134	-0.043	42.205	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.883	0.962	45.293	0.040	0.040	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.901	-0.943	48.815	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.082	-0.042	45.165	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	106	TYR	0	0.037	0.002	46.494	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.980	-1.002	46.045	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.036	-0.024	43.500	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.015	-0.007	42.624	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	MET	0	0.029	0.022	35.120	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.928	0.951	38.217	0.063	0.063	0.000	0.000	0.000	0.000
107	A	112	MET	0	-0.029	-0.001	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	113	THR	0	0.019	0.006	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.937	-0.969	37.498	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.917	-0.976	40.381	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.017	-0.017	38.640	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.020	0.000	39.674	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.034	0.013	39.709	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.005	-0.002	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.074	-0.037	42.758	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.024	-0.049	45.576	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	LYS	1	1.029	0.997	48.275	0.043	0.043	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.771	-0.814	49.982	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.043	0.020	48.469	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.021	-0.024	51.876	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	THR	0	-0.059	-0.035	54.463	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.044	0.032	53.439	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.042	0.065	52.592	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.012	0.002	56.443	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.083	-0.076	58.112	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.861	-0.957	58.201	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.015	-0.011	56.521	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.800	-0.871	54.190	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	134	PRO	0	-0.025	-0.012	49.473	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.900	-0.962	50.936	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.047	-0.045	49.268	0.000	0.000	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.072	-0.048	48.085	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.027	0.005	45.102	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.007	0.022	47.769	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.009	0.005	45.634	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.012	-0.008	47.710	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.085	0.046	45.241	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.039	-0.038	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.049	-0.033	38.550	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.003	0.012	36.215	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	TRP	0	-0.054	-0.025	31.861	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.004	-0.016	31.449	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.088	0.039	26.646	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.016	0.014	25.573	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	150	GLN	0	0.000	-0.046	26.254	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.001	0.011	29.333	0.006	0.006	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.845	-0.933	23.794	-0.245	-0.245	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.026	-0.004	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.811	-0.902	27.673	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.058	-0.019	26.660	0.010	0.010	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.133	-0.047	24.557	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.909	-0.936	27.315	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.029	-0.032	30.972	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	159	SER	0	-0.046	-0.035	33.291	0.013	0.013	0.000	0.000	0.000	0.000
155	A	160	TRP	0	0.031	0.002	32.613	0.013	0.013	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.001	0.001	31.367	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	162	THR	0	-0.017	-0.014	29.505	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.025	-0.004	31.102	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.919	-0.943	31.262	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.014	-0.022	32.756	0.006	0.006	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.830	-0.939	36.243	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.035	0.009	39.251	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.814	-0.917	42.311	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.095	-0.049	40.947	0.003	0.003	0.000	0.000	0.000	0.000
165	A	170	ILE	0	0.001	-0.013	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.040	-0.020	43.779	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	ASN	0	-0.055	-0.017	47.335	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	THR	0	-0.040	0.020	45.553	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.023	0.006	48.834	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.069	0.018	49.071	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.031	-0.023	48.661	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.918	-0.959	48.529	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.788	0.937	44.637	0.062	0.062	0.000	0.000	0.000	0.000
174	A	179	TRP	0	0.036	0.008	40.958	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.023	-0.010	42.727	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	LYS	1	1.015	0.995	42.934	0.059	0.059	0.000	0.000	0.000	0.000
177	A	182	ALA	0	-0.002	0.003	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	ILE	0	0.059	0.017	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	GLN	0	0.001	0.011	38.890	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.890	0.957	37.040	0.077	0.077	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.059	-0.031	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.009	0.006	35.793	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.030	-0.009	36.573	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.027	-0.040	39.458	0.004	0.004	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.043	-0.021	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.015	0.005	44.119	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	GLN	0	0.009	0.032	44.977	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)