FMO DATABASE

FMODB ID: 1N39Z

Calculation Name: 1WDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UQB8

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	OptHSide
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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2292396.56644
FMO2-HF: Nuclear repulsion	2198970.026913
FMO2-HF: Total energy	-93426.539527
FMO2-MP2: Total energy	-93697.199845

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-1.015	1.142	-0.008	-0.789	-1.36	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.007

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	4	SER	0	0.009	-0.013	3.810	-0.373	0.979	-0.011	-0.613	-0.728	0.002
4	A	5	ARG	1	1.004	0.962	4.711	0.695	0.762	-0.001	-0.006	-0.059	0.000
5	A	6	SER	0	-0.008	-0.029	7.045	0.231	0.231	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.813	-0.881	4.133	3.818	4.134	0.005	-0.099	-0.222	0.000
7	A	8	GLU	-1	-0.972	-0.987	4.154	-0.444	-0.022	-0.001	-0.071	-0.351	0.000
8	A	9	MET	0	0.002	0.010	6.046	-0.485	-0.485	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.046	0.051	9.018	-0.347	-0.347	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.862	0.922	6.406	-3.585	-3.585	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.007	0.012	9.395	-0.285	-0.285	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.013	0.009	11.762	-0.177	-0.177	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.868	-0.934	11.622	1.173	1.173	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.042	-0.026	11.209	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.019	0.033	14.562	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.007	-0.007	17.266	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.908	0.964	16.876	-0.525	-0.525	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.035	0.018	17.618	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.039	-0.020	20.146	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.074	-0.033	21.515	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.886	-0.958	20.360	0.356	0.356	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.003	0.003	20.724	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.025	0.015	24.385	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.030	-0.024	26.288	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.038	-0.001	26.838	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.002	-0.018	27.837	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.006	0.009	30.302	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.873	0.936	32.040	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.007	0.006	33.542	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.007	0.009	34.348	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.013	0.005	35.823	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.003	0.001	38.057	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.021	-0.013	38.485	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.024	0.012	40.127	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.872	0.901	41.831	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.006	0.004	43.130	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.005	0.009	44.442	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.828	-0.926	45.957	0.059	0.059	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.808	0.888	46.879	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.009	0.013	49.515	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.016	0.008	48.717	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.019	0.008	52.064	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.021	-0.011	53.884	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.039	-0.025	54.665	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.015	-0.023	56.467	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.059	-0.025	58.297	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.012	0.004	60.231	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.011	0.000	60.611	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.874	0.941	60.767	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.094	0.058	65.343	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.035	-0.017	64.888	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.011	-0.016	66.638	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.891	-0.948	68.251	0.023	0.023	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.039	-0.013	70.555	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.007	-0.008	68.459	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.043	0.019	71.866	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.881	0.953	74.323	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.028	-0.019	75.213	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.030	0.007	76.323	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.909	-0.959	77.732	0.017	0.017	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.044	-0.022	79.839	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.005	0.014	80.273	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.012	0.023	81.874	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.958	-0.973	83.708	0.014	0.014	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.069	-0.042	85.126	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.021	-0.032	87.070	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.019	-0.006	88.626	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.014	-0.007	83.232	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.933	0.972	82.927	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.850	-0.914	81.968	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.017	-0.017	78.481	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.017	0.009	77.938	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.885	-0.946	77.681	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.061	-0.031	73.836	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.006	0.005	73.289	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.054	0.028	72.561	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.002	0.005	71.730	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.037	0.003	68.940	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.030	0.014	67.870	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.802	-0.875	67.810	0.022	0.022	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.019	-0.015	64.230	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.020	-0.008	62.503	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.866	0.912	62.932	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.091	-0.055	63.013	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.017	0.003	58.373	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.026	0.007	58.477	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.009	-0.005	58.365	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.056	-0.029	56.199	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.013	0.020	52.645	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.792	-0.885	53.391	0.039	0.039	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.842	-0.890	53.503	0.042	0.042	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.005	0.010	48.387	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.034	0.021	48.854	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.855	0.905	49.012	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.060	-0.022	47.133	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.013	-0.008	42.339	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.035	0.022	44.323	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.058	-0.063	44.881	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.882	-0.933	43.148	0.060	0.060	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.016	-0.014	38.056	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.026	0.008	39.877	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.054	0.028	40.443	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.050	-0.023	39.119	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.024	-0.026	34.490	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.812	-0.884	36.051	0.095	0.095	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.008	0.007	37.334	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.839	0.943	33.767	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.016	0.002	31.896	0.012	0.012	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.965	-0.966	32.766	0.132	0.132	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.023	-0.006	33.574	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.729	-0.810	28.683	0.216	0.216	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.048	0.004	26.928	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.965	1.001	26.849	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.012	-0.002	28.233	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.003	0.008	23.718	0.019	0.019	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.008	0.000	23.477	0.045	0.045	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.054	-0.021	23.792	0.027	0.027	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.011	-0.007	23.849	0.021	0.021	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.023	0.020	16.968	0.024	0.024	0.000	0.000	0.000	0.000
120	A	121	LYS	1	1.000	1.001	19.725	-0.322	-0.322	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.859	0.920	21.090	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.024	-0.003	13.320	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.043	-0.059	15.078	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.077	-0.058	17.347	0.041	0.041	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.795	-0.851	19.732	0.340	0.340	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.003	-0.012	12.138	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.953	0.999	15.479	-0.591	-0.591	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.035	-0.005	16.596	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.853	0.906	17.553	-0.349	-0.349	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.041	0.025	14.622	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.849	-0.922	15.346	0.598	0.598	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.089	-0.050	17.450	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.008	0.002	14.093	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.841	-0.911	13.598	0.670	0.670	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.832	0.899	16.587	-0.288	-0.288	0.000	0.000	0.000	0.000
136	A	137	CYM	-1	-0.784	-0.816	20.204	0.155	0.155	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.034	0.005	14.698	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.044	-0.015	19.052	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.955	-0.989	20.361	0.146	0.146	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.068	0.054	21.550	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.980	0.995	17.645	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.866	0.927	22.439	-0.175	-0.175	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.013	0.010	25.272	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.984	0.976	21.753	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.888	0.961	24.771	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.903	0.950	27.418	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.035	0.000	29.726	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.005	-0.009	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.042	0.018	32.904	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.032	-0.020	34.083	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.953	0.973	37.318	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.017	0.027	32.256	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.024	0.008	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	GLN	0	0.039	0.013	36.735	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.965	0.990	36.241	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.064	-0.053	28.903	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.074	0.020	32.098	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.840	-0.920	31.718	0.024	0.024	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.848	0.926	29.467	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.842	-0.902	26.636	0.008	0.008	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.040	0.008	26.955	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	GLN	0	0.038	0.042	27.963	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	TYR	0	0.000	-0.022	24.263	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.022	0.001	23.015	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.871	-0.919	23.072	0.079	0.079	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.017	0.006	24.041	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.059	-0.039	18.264	0.028	0.028	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.005	-0.014	19.428	0.018	0.018	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.034	-0.018	19.988	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.761	0.816	19.428	-0.222	-0.222	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.054	-0.033	14.461	0.032	0.032	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.060	0.032	15.842	0.038	0.038	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.878	-0.919	17.918	0.268	0.268	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.034	-0.011	13.288	0.024	0.024	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.821	-0.888	11.641	0.284	0.284	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.041	-0.031	14.407	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.050	-0.042	16.968	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.004	0.003	11.272	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.041	-0.033	14.505	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.885	-0.925	15.242	0.198	0.198	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.020	0.011	17.376	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.022	0.009	14.079	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.890	0.934	16.160	-0.243	-0.243	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.010	0.006	19.185	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.003	0.003	17.622	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.038	0.012	16.877	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.043	-0.023	20.243	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.833	-0.876	22.602	0.203	0.203	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.936	-0.973	19.630	0.220	0.220	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.961	0.976	23.284	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.843	0.887	25.209	-0.204	-0.204	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.736	0.821	26.200	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.033	0.013	23.621	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.075	-0.041	28.897	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.046	0.019	31.042	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.010	-0.002	31.751	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.021	0.008	32.310	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.839	-0.908	34.329	0.079	0.079	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.879	0.934	37.299	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	201	GLN	0	0.014	0.017	37.405	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.048	-0.036	38.039	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.019	0.003	40.812	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.046	0.027	42.690	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.007	0.001	42.640	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.937	0.965	44.586	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.033	-0.033	46.711	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.024	0.009	47.163	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.010	0.007	48.532	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.001	0.002	50.250	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.015	0.011	51.963	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.015	-0.023	49.762	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.044	-0.025	54.022	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.810	0.902	55.798	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.045	0.014	57.464	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.950	0.970	56.531	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.852	-0.905	59.577	0.016	0.016	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.015	0.003	62.111	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.016	0.011	60.955	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.030	-0.016	62.818	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.023	-0.003	64.778	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.890	0.940	67.495	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.026	0.032	65.529	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.002	-0.010	67.976	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.035	0.019	70.999	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.012	-0.008	67.250	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.030	-0.020	69.643	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.017	-0.010	73.389	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.020	0.018	76.726	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.058	-0.030	74.151	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.963	-0.965	77.442	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.110	-0.044	79.186	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)