FMO DATABASE

FMODB ID: Z65GN

Calculation Name: 2WFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SE93

Base Structure: X-ray

Registration Date: 2023-09-19

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3549482.043007
FMO2-HF: Nuclear repulsion	3445237.452209
FMO2-HF: Total energy	-104244.590798
FMO2-MP2: Total energy	-104535.825107

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
1.552	4.21	0.037	-0.907	-1.787	0.001

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.021

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	11	LYS	1	0.793	0.883	3.092	4.173	6.380	0.036	-0.788	-1.455	0.001
4	A	12	HIS	0	0.016	0.008	5.718	0.566	0.566	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.023	0.002	8.565	-0.217	-0.217	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.009	0.003	11.516	0.144	0.144	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.018	-0.008	14.871	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.021	0.002	17.866	0.045	0.045	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.007	-0.005	21.263	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.051	0.023	24.556	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.016	0.007	27.599	0.016	0.016	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.040	-0.007	31.083	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.015	0.031	28.280	0.006	0.006	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.094	0.022	27.512	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.029	-0.021	23.149	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	24	TRP	0	0.041	0.018	23.523	0.004	0.004	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.024	0.013	23.619	0.003	0.003	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.009	-0.016	19.670	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.049	-0.039	20.283	0.023	0.023	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.793	0.885	21.211	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.010	-0.001	15.747	0.005	0.005	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.833	0.901	15.888	-0.481	-0.481	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.081	0.045	14.907	0.056	0.056	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.031	-0.001	14.814	0.061	0.061	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.009	-0.004	11.251	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.820	-0.912	10.082	0.679	0.679	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.071	-0.049	10.956	0.222	0.222	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.074	-0.029	8.379	0.082	0.082	0.000	0.000	0.000	0.000
29	A	37	GLY	0	-0.001	0.010	6.634	0.021	0.021	0.000	0.000	0.000	0.000
30	A	38	HIS	0	-0.006	0.011	3.961	1.026	1.251	-0.001	-0.038	-0.186	0.000
31	A	39	LYS	1	0.885	0.949	8.404	-1.301	-1.301	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.027	-0.016	10.889	-0.249	-0.249	0.000	0.000	0.000	0.000
33	A	41	THR	0	0.009	-0.010	13.731	0.047	0.047	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.021	-0.004	16.490	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	43	VAL	0	0.002	0.003	19.398	0.031	0.031	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.770	-0.889	21.791	0.086	0.086	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.017	0.001	24.235	0.010	0.010	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.021	-0.033	27.312	0.012	0.012	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.049	-0.018	30.797	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.040	-0.003	28.867	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.008	-0.019	29.403	0.012	0.012	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.058	-0.021	28.405	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.014	0.015	28.460	0.004	0.004	0.000	0.000	0.000	0.000
44	A	52	PRO	0	-0.001	-0.005	30.973	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.839	0.930	33.315	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.863	0.872	35.382	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.035	0.007	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.807	-0.874	37.981	0.036	0.036	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.846	-0.890	37.373	0.072	0.072	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.043	-0.014	33.616	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	HIS	0	-0.021	-0.015	36.647	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.030	-0.021	34.658	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.004	-0.019	27.475	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.864	0.930	26.948	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.781	-0.874	29.873	0.038	0.038	0.000	0.000	0.000	0.000
56	A	64	TYR	0	0.005	0.007	28.402	0.014	0.014	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.040	0.003	25.936	0.004	0.004	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.820	-0.908	25.436	0.058	0.058	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.046	0.029	25.233	0.013	0.013	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.036	-0.010	18.764	0.026	0.026	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.071	-0.018	20.734	0.007	0.007	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.893	-0.935	22.224	0.183	0.183	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.003	-0.002	17.241	0.038	0.038	0.000	0.000	0.000	0.000
64	A	72	MET	0	-0.051	-0.016	15.554	0.053	0.053	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.013	-0.003	17.865	0.023	0.023	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.086	-0.043	18.202	0.043	0.043	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.051	-0.013	12.630	0.099	0.099	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.034	0.024	12.278	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	77	PRO	0	0.004	-0.006	13.564	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.899	-0.952	9.886	0.756	0.756	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.832	-0.885	8.895	1.332	1.332	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.797	0.870	8.447	0.083	0.083	0.000	0.000	0.000	0.000
73	A	81	VAL	0	0.025	0.015	8.601	0.133	0.133	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.045	-0.006	8.168	-0.245	-0.245	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.013	0.008	10.949	0.116	0.116	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.012	0.001	14.741	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.018	0.010	16.814	0.069	0.069	0.000	0.000	0.000	0.000
78	A	86	HIS	0	-0.001	0.003	20.623	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.051	0.022	23.867	0.026	0.026	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.012	-0.012	26.806	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.061	0.042	24.205	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.001	0.000	22.862	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	91	MET	0	-0.010	0.005	23.894	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.004	-0.008	24.005	0.001	0.001	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.015	-0.004	18.412	0.013	0.013	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.041	0.009	20.883	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.006	0.001	23.259	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	ALA	0	0.031	0.016	19.322	0.012	0.012	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.061	-0.018	18.340	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.739	-0.842	20.217	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.065	-0.039	22.730	0.010	0.010	0.000	0.000	0.000	0.000
92	A	100	TYR	0	-0.012	-0.022	18.303	0.012	0.012	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.031	0.028	17.285	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.875	-0.958	15.739	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.834	0.936	13.378	-0.317	-0.317	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.024	0.026	12.624	0.044	0.044	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.049	-0.030	8.623	-0.186	-0.186	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.031	-0.021	10.585	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.027	0.021	12.786	0.078	0.078	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.027	-0.017	13.811	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	109	PHE	0	0.006	-0.001	16.808	0.072	0.072	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.009	0.002	20.204	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.016	-0.022	22.094	0.024	0.024	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.032	0.000	23.740	0.025	0.025	0.000	0.000	0.000	0.000
105	A	113	MET	0	-0.020	0.022	25.756	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.002	0.014	22.503	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.009	-0.011	24.457	0.009	0.009	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.696	-0.815	26.287	-0.225	-0.225	0.000	0.000	0.000	0.000
109	A	117	PRO	0	-0.010	0.019	26.545	0.019	0.019	0.000	0.000	0.000	0.000
110	A	118	ASN	0	-0.066	-0.041	29.254	0.018	0.018	0.000	0.000	0.000	0.000
111	A	119	HIS	1	0.807	0.884	32.059	0.165	0.165	0.000	0.000	0.000	0.000
112	A	120	SER	0	0.041	0.016	32.868	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.008	-0.006	29.533	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.003	-0.011	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.047	0.025	32.852	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.010	-0.009	30.306	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.029	0.000	31.004	0.000	0.000	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.863	-0.908	35.358	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.826	0.899	35.054	0.126	0.126	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.006	-0.008	34.483	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.004	-0.018	36.416	0.004	0.004	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.841	-0.890	39.527	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.818	0.897	36.976	0.130	0.130	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.039	-0.004	36.678	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.032	0.033	40.217	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ALA	0	0.037	-0.007	42.738	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.898	-0.944	44.356	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.039	-0.006	38.897	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	MET	0	0.017	0.001	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.033	-0.019	40.564	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.769	-0.875	42.643	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.021	-0.018	39.971	0.006	0.006	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.070	-0.020	42.071	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	PHE	0	0.026	-0.008	39.756	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.023	0.000	43.598	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.019	0.020	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	TYR	0	-0.043	-0.032	38.032	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.056	0.017	44.013	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ASN	0	-0.079	-0.045	44.767	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.026	-0.006	47.331	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.848	-0.909	48.938	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.102	-0.056	43.242	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.020	0.051	43.979	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.082	0.045	41.238	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	MET	0	-0.027	-0.018	40.467	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.047	-0.010	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.007	-0.016	35.971	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.029	0.009	38.387	0.006	0.006	0.000	0.000	0.000	0.000
149	A	157	LEU	0	0.041	0.009	33.522	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.042	0.035	38.268	0.006	0.006	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.007	-0.013	39.723	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	160	GLN	0	0.006	-0.011	40.164	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	PHE	0	-0.010	-0.008	35.534	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	MET	0	-0.013	-0.009	34.584	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.004	-0.011	35.809	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.043	-0.024	37.540	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.846	0.931	36.267	0.053	0.053	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.050	-0.007	31.391	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.030	-0.016	30.178	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.051	-0.019	32.629	0.007	0.007	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.030	-0.018	30.234	0.005	0.005	0.000	0.000	0.000	0.000
162	A	170	CYS	0	-0.131	-0.055	29.253	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.034	-0.038	30.337	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	VAL	0	0.042	0.002	32.193	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.837	-0.899	32.050	0.036	0.036	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.764	-0.848	28.335	0.029	0.029	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.017	0.015	31.156	0.002	0.002	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.828	-0.896	34.298	0.032	0.032	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.003	-0.001	28.751	0.005	0.005	0.000	0.000	0.000	0.000
170	A	178	ALA	0	-0.001	-0.011	31.837	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.777	0.853	33.246	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	180	MET	0	-0.065	-0.021	35.653	0.004	0.004	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.029	-0.007	30.755	0.010	0.010	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.092	-0.036	33.292	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.816	0.909	33.358	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.001	-0.010	35.775	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.021	0.016	34.691	0.006	0.006	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.020	-0.041	34.500	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.023	0.006	32.924	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.003	-0.005	33.161	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.048	0.043	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.020	-0.013	37.428	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.816	-0.908	35.675	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.007	-0.002	31.502	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.017	-0.008	35.105	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.759	0.875	37.693	0.024	0.024	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.020	0.003	33.015	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.927	0.957	31.990	0.056	0.056	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.867	0.936	31.687	0.143	0.143	0.000	0.000	0.000	0.000
190	A	198	PHE	0	0.006	0.001	26.410	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.047	-0.056	26.861	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	THR	0	0.010	-0.034	25.970	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.892	-0.935	24.603	-0.210	-0.210	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.811	0.917	22.405	0.103	0.103	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.024	-0.004	21.493	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.037	-0.025	21.422	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.079	-0.035	20.153	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.037	-0.005	15.669	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.886	0.946	10.602	1.331	1.331	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.884	0.936	15.901	0.410	0.410	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.005	-0.015	15.449	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.011	-0.020	17.523	0.063	0.063	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.019	-0.012	16.478	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	212	PHE	0	0.028	0.000	20.773	0.033	0.033	0.000	0.000	0.000	0.000
205	A	213	CYS	0	-0.029	-0.010	23.966	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.029	-0.044	26.156	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.740	-0.840	29.125	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.760	-0.843	29.340	-0.102	-0.102	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.807	0.898	31.362	0.091	0.091	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.069	-0.034	32.155	0.008	0.008	0.000	0.000	0.000	0.000
211	A	219	PHE	0	-0.031	-0.027	28.291	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.077	0.045	31.258	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.040	0.031	29.109	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.862	-0.949	30.630	-0.162	-0.162	0.000	0.000	0.000	0.000
215	A	223	PHE	0	-0.028	-0.006	32.039	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.034	-0.027	27.225	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.843	0.930	27.497	0.230	0.230	0.000	0.000	0.000	0.000
218	A	226	TRP	0	0.064	0.046	29.052	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	227	PHE	0	0.027	0.020	26.733	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.029	-0.019	23.766	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.940	-0.980	26.245	-0.242	-0.242	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.100	-0.058	29.442	0.007	0.007	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.040	-0.013	25.598	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.016	0.025	24.643	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.035	-0.040	19.685	0.006	0.006	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.840	-0.911	16.337	-0.655	-0.655	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.798	0.904	10.843	1.523	1.523	0.000	0.000	0.000	0.000
228	A	236	VAL	0	0.004	0.008	17.180	0.039	0.039	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.814	0.901	15.509	0.638	0.638	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.849	-0.918	20.037	-0.239	-0.239	0.000	0.000	0.000	0.000
231	A	239	ILE	0	0.001	0.002	19.652	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.894	0.932	23.492	0.278	0.278	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.875	-0.926	26.497	-0.122	-0.122	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.001	0.002	24.630	0.017	0.017	0.000	0.000	0.000	0.000
235	A	243	ASP	-1	-0.712	-0.823	26.789	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.001	0.006	27.403	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.019	-0.009	26.782	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	GLY	0	0.116	0.055	23.876	0.010	0.010	0.000	0.000	0.000	0.000
239	A	247	MET	0	-0.083	-0.027	21.210	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.058	-0.027	22.290	0.031	0.031	0.000	0.000	0.000	0.000
241	A	249	SER	0	0.056	-0.008	25.110	0.005	0.005	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.023	0.003	22.932	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.010	0.011	19.771	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.963	0.970	17.556	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.825	-0.913	16.804	-0.320	-0.320	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.027	0.018	17.286	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	255	CYS	0	-0.060	-0.019	12.515	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.864	0.931	12.937	0.225	0.225	0.000	0.000	0.000	0.000
249	A	257	CYS	0	-0.011	-0.016	13.206	-0.141	-0.141	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.022	0.011	11.804	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.000	0.004	7.414	-0.123	-0.123	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.815	-0.894	8.859	-1.237	-1.237	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.063	-0.042	11.023	-0.164	-0.164	0.000	0.000	0.000	0.000
254	A	262	SER	0	0.009	-0.011	6.878	0.135	0.135	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.850	-0.875	3.923	-5.772	-5.546	0.002	-0.081	-0.146	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)