FMO DATABASE

FMODB ID: 85QQY

Calculation Name: 5DXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q4WWF5

Base Structure: X-ray

Registration Date: 2023-06-22

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3835357.123896
FMO2-HF: Nuclear repulsion	3723209.766773
FMO2-HF: Total energy	-112147.357123
FMO2-MP2: Total energy	-112473.099908

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-3.925	0.821	6.464	-6.001	-5.21	-0.03

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.030

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	2	PRO	0	-0.006	0.015	3.794	-0.083	2.167	-0.020	-1.277	-0.954	0.006
4	A	3	ALA	0	0.061	0.019	7.022	-0.079	-0.079	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.014	-0.012	9.628	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.813	-0.888	11.999	-0.494	-0.494	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.849	0.890	14.635	0.437	0.437	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.036	0.027	17.679	0.045	0.045	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.841	0.897	15.196	0.746	0.746	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.008	0.020	16.598	0.032	0.032	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.021	0.007	18.984	0.037	0.037	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.930	0.964	22.145	0.359	0.359	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.027	-0.027	21.099	0.032	0.032	0.000	0.000	0.000	0.000
14	A	13	TYR	0	0.030	0.019	22.784	0.024	0.024	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.848	0.901	24.271	0.247	0.247	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.883	0.957	25.962	0.276	0.276	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.027	0.003	25.463	0.015	0.015	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.837	0.894	27.571	0.214	0.214	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.826	0.902	28.821	0.185	0.185	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.786	0.891	24.689	0.209	0.209	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.003	0.012	22.678	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.016	-0.015	20.885	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.006	-0.002	19.063	0.038	0.038	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.013	-0.014	18.461	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.669	-0.801	17.564	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.107	-0.104	19.207	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.790	-0.885	20.319	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.028	0.019	17.243	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.056	-0.026	15.824	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.050	-0.042	17.013	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.062	-0.029	20.209	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.010	0.003	19.396	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.052	0.041	17.414	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.021	-0.006	20.426	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.921	0.958	23.967	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.850	-0.933	26.425	0.014	0.014	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.055	0.022	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	GLN	0	0.057	0.022	28.399	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.037	-0.011	28.208	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.016	-0.006	24.939	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.001	0.032	26.778	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.041	0.007	27.267	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.050	0.012	26.734	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.808	-0.924	29.350	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.869	0.937	25.756	0.106	0.106	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.039	0.033	24.066	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.080	0.044	26.564	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.926	0.960	29.618	0.085	0.085	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.070	-0.034	24.216	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.058	0.022	23.964	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.994	1.007	27.465	0.087	0.087	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.075	-0.055	29.558	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.024	-0.002	23.962	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.006	-0.002	28.135	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.015	0.020	30.052	0.006	0.006	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.809	-0.871	30.485	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.020	0.004	31.445	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.792	0.873	30.518	0.177	0.177	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.044	-0.027	27.232	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.028	0.030	27.193	0.016	0.016	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.021	-0.023	24.604	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	61	TRP	0	0.038	0.032	23.948	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.026	-0.006	23.194	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.019	-0.026	21.071	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.059	0.027	21.494	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.015	-0.005	23.200	0.006	0.006	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.712	0.832	24.776	0.041	0.041	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.851	-0.936	27.457	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	68	GLN	0	0.016	0.004	31.080	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.003	-0.001	32.888	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.019	0.013	27.717	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.012	-0.009	26.801	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.800	-0.916	30.836	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.948	-0.949	34.326	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.070	-0.049	31.372	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.063	-0.052	26.738	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.052	0.044	31.612	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.025	-0.004	32.874	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.076	-0.032	30.743	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.045	0.033	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.913	-0.981	32.563	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.051	-0.019	27.486	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.030	0.023	28.874	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.043	-0.029	27.862	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.020	0.005	25.590	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.032	0.013	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.829	-0.905	28.224	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.014	-0.007	23.794	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.061	0.023	25.976	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.086	-0.024	27.458	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.009	0.005	30.538	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.017	-0.005	29.359	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.891	0.968	31.495	0.093	0.093	0.000	0.000	0.000	0.000
94	A	93	GLN	0	0.012	-0.013	31.822	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.000	-0.003	30.570	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.864	0.931	33.141	0.127	0.127	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.013	0.021	36.299	0.006	0.006	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.904	-0.958	37.312	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.990	-0.983	39.405	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	99	TRP	0	-0.077	-0.069	31.424	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.866	-0.920	35.271	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.016	-0.016	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.044	0.012	30.595	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.029	-0.015	33.986	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.959	-0.984	35.145	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.072	-0.037	36.594	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.099	-0.047	35.136	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.795	-0.888	37.245	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.017	-0.014	36.458	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.011	0.000	38.553	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.032	0.009	33.336	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.007	0.001	36.246	0.009	0.009	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.821	0.903	38.668	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.836	-0.940	39.714	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.030	0.016	35.041	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.033	-0.005	38.183	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.868	-0.905	40.471	0.020	0.020	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.027	0.005	38.035	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.023	-0.015	32.891	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.061	-0.015	39.045	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.005	0.006	42.330	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.037	0.004	38.852	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.028	-0.017	40.167	0.005	0.005	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.854	-0.893	41.432	0.038	0.038	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.787	0.887	43.430	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.031	-0.020	38.044	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.052	0.040	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.020	-0.015	40.238	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.050	-0.038	37.565	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.012	-0.010	34.848	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.026	0.014	36.780	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.825	-0.884	31.816	0.054	0.054	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.913	0.942	35.185	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.871	0.925	29.936	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.853	0.914	34.182	0.018	0.018	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.069	0.018	31.648	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.017	0.022	29.848	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.040	-0.006	31.850	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.018	-0.004	30.057	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.022	-0.006	32.514	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.017	-0.033	30.331	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.081	0.025	29.432	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.923	0.959	30.615	-0.136	-0.136	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.892	0.946	33.498	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.035	0.036	36.551	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	ASP	-1	-0.857	-0.927	36.877	0.109	0.109	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.020	-0.013	33.253	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.931	-0.956	33.894	0.126	0.126	0.000	0.000	0.000	0.000
149	A	148	TYR	0	-0.017	-0.017	35.399	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.022	0.004	35.303	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.014	-0.013	31.056	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.046	-0.028	32.580	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	GLN	0	0.043	0.012	35.040	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.021	0.001	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.932	0.966	30.087	-0.122	-0.122	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.920	-0.956	32.238	0.069	0.069	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.048	-0.017	34.694	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.851	0.909	24.833	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.926	0.981	32.194	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	159	MET	0	0.006	0.005	33.460	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.000	0.009	33.197	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.841	-0.913	28.083	0.058	0.058	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.944	-0.987	32.504	0.034	0.034	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.023	-0.026	35.579	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.026	0.009	35.263	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.018	-0.011	31.045	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.886	0.958	32.645	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.861	0.957	35.011	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.055	-0.039	35.454	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.876	-0.920	29.900	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.045	-0.020	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.843	-0.907	23.886	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.008	-0.010	27.715	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.021	-0.009	20.753	0.007	0.007	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.016	-0.029	24.189	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.044	0.042	23.542	0.016	0.016	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.858	0.920	22.569	-0.243	-0.243	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.004	-0.016	25.451	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.024	-0.014	27.254	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.009	0.025	28.248	0.010	0.010	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.851	-0.919	26.085	0.046	0.046	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.025	0.004	28.792	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.819	0.896	21.979	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	183	PRO	0	0.038	0.022	29.224	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.012	-0.006	26.445	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.020	-0.021	25.521	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.010	0.000	24.578	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.039	-0.017	19.084	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.874	0.892	17.891	0.106	0.106	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.013	0.018	18.762	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.020	0.001	19.343	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.002	0.000	22.668	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.025	-0.009	19.476	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.035	-0.023	21.412	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.836	0.900	22.495	0.130	0.130	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.003	-0.002	23.598	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.029	-0.017	21.247	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.011	-0.015	24.669	0.013	0.013	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.760	-0.842	27.302	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.069	-0.030	26.786	0.003	0.003	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.018	0.002	30.085	0.006	0.006	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.025	-0.030	29.618	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.881	-0.939	31.063	-0.154	-0.154	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.025	-0.005	28.572	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.041	-0.013	29.017	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	205	GLN	0	-0.008	0.010	31.486	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.056	0.047	25.996	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.014	0.006	23.995	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.808	-0.886	24.627	-0.252	-0.252	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.018	-0.020	20.202	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.034	0.025	18.913	0.034	0.034	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.028	-0.001	15.640	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.046	-0.007	15.510	0.060	0.060	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.005	-0.014	13.280	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.084	0.034	13.060	0.068	0.068	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.838	-0.907	11.754	-0.182	-0.182	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.702	-0.821	11.810	0.072	0.072	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.054	-0.027	12.887	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.059	-0.071	13.902	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.701	-0.845	13.624	-0.226	-0.226	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.808	-0.890	8.803	-0.627	-0.627	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.812	-0.883	12.373	-0.156	-0.156	0.000	0.000	0.000	0.000
223	A	222	MET	0	-0.035	-0.014	15.391	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.035	-0.021	10.112	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.786	0.872	10.740	0.049	0.049	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.003	0.002	13.768	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.028	0.011	15.156	0.013	0.013	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.777	0.906	8.724	1.022	1.022	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.898	0.949	14.947	0.226	0.226	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.016	-0.012	18.319	0.042	0.042	0.000	0.000	0.000	0.000
231	A	230	GLY	0	-0.005	0.005	19.869	0.031	0.031	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.019	-0.002	20.019	0.016	0.016	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.020	0.001	19.649	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.071	0.027	15.442	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	234	GLY	0	-0.040	-0.014	16.456	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.065	-0.043	18.438	0.052	0.052	0.000	0.000	0.000	0.000
237	A	236	VAL	0	0.025	0.021	15.301	0.037	0.037	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.030	-0.012	14.108	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	238	SER	0	0.045	0.022	11.398	0.131	0.131	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.048	-0.034	9.963	-0.318	-0.318	0.000	0.000	0.000	0.000
241	A	240	THR	0	0.074	0.054	6.133	0.297	0.297	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.020	0.004	9.344	-0.117	-0.117	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.031	0.008	8.398	0.149	0.149	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.008	-0.001	6.952	-0.208	-0.208	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.014	-0.012	4.539	0.059	0.183	-0.001	-0.034	-0.090	0.000
246	A	245	SER	0	-0.014	-0.019	2.559	-1.083	-0.808	3.613	-2.189	-1.700	-0.017
247	A	246	LYS	1	0.788	0.894	3.600	2.400	2.761	0.048	-0.112	-0.297	0.000
248	A	247	GLN	0	0.016	0.001	2.305	-3.377	-1.813	2.820	-2.334	-2.050	-0.019
249	A	248	THR	0	-0.061	-0.053	3.511	-1.090	-0.889	0.005	-0.053	-0.152	0.000
250	A	249	GLU	-1	-0.830	-0.896	5.006	-1.127	-1.156	-0.001	-0.002	0.033	0.000
251	A	250	ALA	0	-0.031	-0.008	7.308	0.014	0.014	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.022	-0.018	6.339	-0.550	-0.550	0.000	0.000	0.000	0.000
253	A	252	TRP	0	-0.041	-0.032	7.665	-0.350	-0.350	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.008	0.007	5.750	0.617	0.617	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.026	-0.019	8.068	0.100	0.100	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.006	0.002	9.474	0.041	0.041	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.853	-0.935	11.626	0.056	0.056	0.000	0.000	0.000	0.000
258	A	257	PRO	0	0.080	0.044	14.860	-0.055	-0.055	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.030	-0.012	17.525	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.811	-0.895	15.133	-0.313	-0.313	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.011	0.030	15.092	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.003	0.002	17.397	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.001	0.011	20.313	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	THR	0	-0.033	-0.039	16.968	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	264	ILE	0	0.013	0.013	19.574	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.040	-0.031	22.042	0.022	0.022	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.040	-0.008	19.974	0.009	0.009	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.010	0.003	20.682	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	ASN	0	0.012	0.012	24.588	0.009	0.009	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.036	-0.028	27.288	0.019	0.019	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.054	-0.025	27.423	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.029	-0.012	29.373	0.008	0.008	0.000	0.000	0.000	0.000
273	A	272	SER	0	0.066	0.015	32.176	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	ALA	0	-0.011	-0.003	35.603	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	GLN	0	0.002	-0.008	31.913	0.008	0.008	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.780	-0.870	31.382	-0.173	-0.173	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.051	-0.018	34.589	0.007	0.007	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.059	-0.046	36.731	0.006	0.006	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.949	-0.945	31.736	-0.149	-0.149	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.832	0.924	35.836	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)