FMO DATABASE

FMODB ID: Q1Q4Y

Calculation Name: 4AXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AXZ

Chain ID: A

ChEMBL ID:

UniProt ID: O50962

Base Structure: X-ray

Registration Date: 2023-06-20

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2646945.541906
FMO2-HF: Nuclear repulsion	2558176.858788
FMO2-HF: Total energy	-88768.683118
FMO2-MP2: Total energy	-89030.328407

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:72:ASN)

Summations of interaction energy for fragment #1(A:72:ASN)

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.
-27.273	-22.82	4.686	-3.64	-5.501	-0.012

Interaction energy analysis for fragmet #1(A:72:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.020

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	74	LYS	1	0.947	0.968	2.757	-9.698	-7.723	0.611	-0.845	-1.741	0.001
4	A	75	GLU	-1	-0.899	-0.944	2.087	-16.344	-14.300	4.070	-2.716	-3.399	-0.013
5	A	76	LYS	1	0.977	0.990	3.508	-1.658	-1.224	0.005	-0.079	-0.361	0.000
6	A	77	ILE	0	0.002	-0.008	5.417	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	78	ILE	0	0.019	0.005	6.737	-0.202	-0.202	0.000	0.000	0.000	0.000
8	A	79	LYS	1	0.911	0.954	6.737	1.460	1.460	0.000	0.000	0.000	0.000
9	A	80	LYS	1	0.967	0.981	9.382	-0.482	-0.482	0.000	0.000	0.000	0.000
10	A	81	ILE	0	0.026	0.032	11.134	0.020	0.020	0.000	0.000	0.000	0.000
11	A	82	ALA	0	-0.011	-0.005	12.519	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	83	GLN	0	-0.040	-0.021	13.678	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	84	GLU	-1	-0.852	-0.932	15.519	0.313	0.313	0.000	0.000	0.000	0.000
14	A	85	PHE	0	-0.052	-0.021	16.573	0.008	0.008	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.868	-0.931	17.972	-0.279	-0.279	0.000	0.000	0.000	0.000
16	A	87	GLU	-1	-0.933	-0.982	19.038	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.025	-0.028	20.952	0.006	0.006	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.878	-0.932	22.927	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.920	0.967	22.785	0.173	0.173	0.000	0.000	0.000	0.000
20	A	91	LEU	0	-0.035	-0.021	24.685	0.003	0.003	0.000	0.000	0.000	0.000
21	A	92	ILE	0	0.027	0.021	27.241	0.005	0.005	0.000	0.000	0.000	0.000
22	A	93	ASN	0	-0.037	-0.034	27.994	0.013	0.013	0.000	0.000	0.000	0.000
23	A	94	LYS	1	0.872	0.954	29.651	0.023	0.023	0.000	0.000	0.000	0.000
24	A	95	ILE	0	0.017	0.013	32.396	0.003	0.003	0.000	0.000	0.000	0.000
25	A	96	GLY	0	0.014	0.013	33.333	0.003	0.003	0.000	0.000	0.000	0.000
26	A	97	PRO	0	0.014	-0.004	33.998	0.003	0.003	0.000	0.000	0.000	0.000
27	A	98	ASN	0	-0.014	-0.008	37.229	0.000	0.000	0.000	0.000	0.000	0.000
28	A	99	ILE	0	0.036	0.026	35.188	0.002	0.002	0.000	0.000	0.000	0.000
29	A	100	GLU	-1	-0.935	-0.955	38.068	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	101	MET	0	0.026	0.020	39.874	0.000	0.000	0.000	0.000	0.000	0.000
31	A	102	PHE	0	-0.012	-0.028	41.075	0.001	0.001	0.000	0.000	0.000	0.000
32	A	103	ALA	0	0.052	0.026	41.457	0.002	0.002	0.000	0.000	0.000	0.000
33	A	104	GLN	0	-0.011	0.000	43.475	0.000	0.000	0.000	0.000	0.000	0.000
34	A	105	THR	0	-0.026	-0.012	45.859	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	106	ILE	0	0.007	0.005	44.613	0.001	0.001	0.000	0.000	0.000	0.000
36	A	107	ASN	0	-0.045	-0.024	47.339	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	108	THR	0	0.008	-0.014	49.107	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	109	ASP	-1	-0.808	-0.894	51.571	0.015	0.015	0.000	0.000	0.000	0.000
39	A	110	ILE	0	-0.117	-0.056	49.481	0.001	0.001	0.000	0.000	0.000	0.000
40	A	111	GLN	0	-0.050	-0.016	51.737	0.001	0.001	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.876	0.966	55.173	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	113	ILE	0	-0.016	-0.003	58.042	0.002	0.002	0.000	0.000	0.000	0.000
43	A	114	GLU	-1	-0.764	-0.817	61.473	0.024	0.024	0.000	0.000	0.000	0.000
44	A	115	PRO	0	0.028	0.026	62.668	0.000	0.000	0.000	0.000	0.000	0.000
45	A	116	ASN	0	0.031	-0.010	66.192	0.002	0.002	0.000	0.000	0.000	0.000
46	A	117	ASP	-1	-0.900	-0.945	68.418	0.015	0.015	0.000	0.000	0.000	0.000
47	A	118	GLN	0	-0.062	-0.033	64.976	0.001	0.001	0.000	0.000	0.000	0.000
48	A	119	PHE	0	0.034	0.010	61.539	0.001	0.001	0.000	0.000	0.000	0.000
49	A	120	GLY	0	-0.004	-0.016	66.140	0.000	0.000	0.000	0.000	0.000	0.000
50	A	121	ILE	0	0.005	0.013	62.441	0.001	0.001	0.000	0.000	0.000	0.000
51	A	122	ASN	0	0.013	0.021	66.395	0.001	0.001	0.000	0.000	0.000	0.000
52	A	123	LYS	1	1.026	0.992	69.054	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	124	THR	0	-0.122	-0.080	71.680	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.023	0.006	71.122	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	126	PHE	0	-0.008	0.009	67.384	0.000	0.000	0.000	0.000	0.000	0.000
56	A	127	THR	0	-0.044	-0.026	70.831	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	GLU	-1	-0.908	-0.969	70.147	0.030	0.030	0.000	0.000	0.000	0.000
58	A	129	LYS	1	0.881	0.929	69.501	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.901	0.972	69.845	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	131	ASP	-1	-0.729	-0.883	63.876	0.041	0.041	0.000	0.000	0.000	0.000
61	A	132	ASN	0	0.010	0.004	62.381	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	133	ASN	0	0.001	0.011	59.345	0.002	0.002	0.000	0.000	0.000	0.000
63	A	134	ILE	0	-0.014	-0.008	61.505	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	135	ASP	-1	-0.806	-0.901	64.370	0.036	0.036	0.000	0.000	0.000	0.000
65	A	136	PHE	0	-0.095	-0.050	58.918	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	MET	0	-0.014	0.016	59.522	0.000	0.000	0.000	0.000	0.000	0.000
67	A	138	LEU	0	-0.032	-0.007	61.873	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.891	0.953	62.005	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	140	ASP	-1	-0.883	-0.947	57.706	0.044	0.044	0.000	0.000	0.000	0.000
70	A	141	ASN	0	0.059	0.016	59.582	0.002	0.002	0.000	0.000	0.000	0.000
71	A	142	ARG	1	0.951	0.984	54.257	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	143	LEU	0	-0.008	0.012	54.456	0.000	0.000	0.000	0.000	0.000	0.000
73	A	144	ARG	1	0.829	0.885	56.512	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	145	ARG	1	0.803	0.885	50.123	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	146	LEU	0	-0.023	-0.005	50.057	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	147	PHE	0	0.035	0.015	53.410	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	148	TYR	0	-0.038	-0.049	55.853	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	149	SER	0	0.025	-0.017	51.145	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	150	SER	0	-0.065	-0.030	51.425	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	151	LEU	0	-0.026	-0.016	52.507	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	152	ASN	0	-0.027	-0.007	50.631	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	TYR	0	-0.001	-0.007	53.212	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.854	-0.915	56.182	0.003	0.003	0.000	0.000	0.000	0.000
84	A	155	GLU	-1	-0.886	-0.959	58.338	0.009	0.009	0.000	0.000	0.000	0.000
85	A	156	ASN	0	-0.010	-0.007	61.713	0.002	0.002	0.000	0.000	0.000	0.000
86	A	157	LYS	1	0.824	0.906	56.376	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	158	ILE	0	-0.009	0.014	58.153	0.002	0.002	0.000	0.000	0.000	0.000
88	A	159	LYS	1	0.962	0.992	61.962	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	160	LYS	1	0.845	0.911	64.788	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	161	LEU	0	0.038	0.013	60.491	0.001	0.001	0.000	0.000	0.000	0.000
91	A	162	ALA	0	0.000	0.005	64.493	0.001	0.001	0.000	0.000	0.000	0.000
92	A	163	THR	0	-0.045	-0.030	66.226	0.000	0.000	0.000	0.000	0.000	0.000
93	A	164	ILE	0	-0.021	-0.011	66.124	0.000	0.000	0.000	0.000	0.000	0.000
94	A	165	LEU	0	0.014	-0.004	63.183	0.001	0.001	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.001	0.020	67.889	0.001	0.001	0.000	0.000	0.000	0.000
96	A	167	GLN	0	-0.021	-0.002	70.884	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	168	THR	0	-0.070	-0.036	68.473	0.000	0.000	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.014	-0.014	71.868	0.000	0.000	0.000	0.000	0.000	0.000
99	A	170	SER	0	-0.014	-0.041	72.399	0.001	0.001	0.000	0.000	0.000	0.000
100	A	171	SER	0	-0.026	-0.023	74.496	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	172	ASN	0	0.024	0.012	71.345	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	173	ASP	-1	-0.831	-0.920	72.174	0.031	0.031	0.000	0.000	0.000	0.000
103	A	174	TYR	0	-0.089	-0.076	63.379	0.001	0.001	0.000	0.000	0.000	0.000
104	A	175	HIS	0	0.049	0.053	67.587	0.001	0.001	0.000	0.000	0.000	0.000
105	A	176	TYR	0	0.027	0.006	67.419	0.000	0.000	0.000	0.000	0.000	0.000
106	A	177	THR	0	0.029	0.021	63.512	0.001	0.001	0.000	0.000	0.000	0.000
107	A	178	LEU	0	-0.020	-0.002	62.313	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	ILE	0	-0.020	-0.010	62.594	0.000	0.000	0.000	0.000	0.000	0.000
109	A	180	GLY	0	0.038	0.011	62.263	0.000	0.000	0.000	0.000	0.000	0.000
110	A	181	LEU	0	-0.020	-0.016	58.046	0.002	0.002	0.000	0.000	0.000	0.000
111	A	182	ILE	0	0.014	0.042	57.795	0.001	0.001	0.000	0.000	0.000	0.000
112	A	183	PHE	0	0.029	0.000	57.755	0.000	0.000	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.019	-0.005	53.197	0.001	0.001	0.000	0.000	0.000	0.000
114	A	185	THR	0	-0.044	-0.057	53.046	0.003	0.003	0.000	0.000	0.000	0.000
115	A	186	GLY	0	0.052	0.025	52.643	0.001	0.001	0.000	0.000	0.000	0.000
116	A	187	PHE	0	-0.019	-0.029	52.482	0.001	0.001	0.000	0.000	0.000	0.000
117	A	188	LYS	1	0.840	0.935	50.435	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	189	ILE	0	0.006	0.010	47.525	0.003	0.003	0.000	0.000	0.000	0.000
119	A	190	GLN	0	-0.016	-0.011	47.250	0.001	0.001	0.000	0.000	0.000	0.000
120	A	191	GLU	-1	-0.853	-0.927	47.387	0.062	0.062	0.000	0.000	0.000	0.000
121	A	192	ALA	0	0.007	0.007	44.108	0.003	0.003	0.000	0.000	0.000	0.000
122	A	193	PHE	0	-0.022	-0.020	42.695	0.003	0.003	0.000	0.000	0.000	0.000
123	A	194	GLU	-1	-0.709	-0.840	42.640	0.037	0.037	0.000	0.000	0.000	0.000
124	A	195	SER	0	-0.022	0.000	42.104	0.001	0.001	0.000	0.000	0.000	0.000
125	A	196	ALA	0	0.028	0.014	38.715	0.004	0.004	0.000	0.000	0.000	0.000
126	A	197	VAL	0	-0.036	-0.019	38.137	0.001	0.001	0.000	0.000	0.000	0.000
127	A	198	ASN	0	-0.075	-0.049	38.909	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	199	ILE	0	-0.005	0.011	35.186	0.003	0.003	0.000	0.000	0.000	0.000
129	A	200	LEU	0	-0.023	0.003	32.670	0.007	0.007	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.050	0.045	34.313	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.975	0.966	32.746	0.000	0.000	0.000	0.000	0.000	0.000
132	A	203	ASP	-1	-0.911	-0.948	30.573	0.059	0.059	0.000	0.000	0.000	0.000
133	A	204	GLU	-1	-0.824	-0.914	29.388	0.146	0.146	0.000	0.000	0.000	0.000
134	A	205	GLN	0	-0.069	-0.053	28.984	0.001	0.001	0.000	0.000	0.000	0.000
135	A	206	LYS	1	0.950	0.963	26.297	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	207	ARG	1	0.864	0.935	24.874	-0.173	-0.173	0.000	0.000	0.000	0.000
137	A	208	LEU	0	-0.049	-0.017	24.319	0.023	0.023	0.000	0.000	0.000	0.000
138	A	209	ILE	0	-0.017	-0.014	22.126	0.017	0.017	0.000	0.000	0.000	0.000
139	A	210	PHE	0	-0.032	-0.019	19.541	0.000	0.000	0.000	0.000	0.000	0.000
140	A	211	ASN	0	-0.048	-0.016	19.446	0.010	0.010	0.000	0.000	0.000	0.000
141	A	212	PHE	0	-0.036	0.004	21.079	0.046	0.046	0.000	0.000	0.000	0.000
142	A	213	ARG	1	0.989	0.997	19.676	-0.348	-0.348	0.000	0.000	0.000	0.000
143	A	214	THR	0	0.069	0.016	20.251	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.792	0.894	22.071	-0.233	-0.233	0.000	0.000	0.000	0.000
145	A	216	THR	0	0.010	0.005	24.208	0.002	0.002	0.000	0.000	0.000	0.000
146	A	217	VAL	0	0.024	0.028	24.101	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	218	LYS	1	0.938	0.976	26.167	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	219	GLU	-1	-0.896	-0.949	27.956	0.172	0.172	0.000	0.000	0.000	0.000
149	A	220	ILE	0	0.019	0.012	28.691	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	221	GLN	0	-0.007	0.000	30.294	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	222	GLU	-1	-0.908	-0.963	31.548	0.045	0.045	0.000	0.000	0.000	0.000
152	A	223	ASN	0	-0.043	-0.033	33.893	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	224	PHE	0	0.029	0.007	35.224	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.885	-0.959	35.153	0.004	0.004	0.000	0.000	0.000	0.000
155	A	226	LYS	1	0.919	0.952	37.451	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	227	LEU	0	-0.003	0.016	39.826	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	228	MET	0	-0.029	-0.007	39.895	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	229	GLN	0	-0.032	-0.011	42.369	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.899	-0.960	44.074	0.045	0.045	0.000	0.000	0.000	0.000
160	A	231	ARG	1	0.845	0.908	45.856	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	232	ASN	0	0.001	-0.013	45.952	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	233	SER	0	-0.075	-0.040	47.622	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	234	TRP	0	0.031	0.020	50.132	0.000	0.000	0.000	0.000	0.000	0.000
164	A	235	ILE	0	-0.009	-0.007	50.713	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	236	LYS	1	0.929	0.966	49.603	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	237	ILE	0	0.018	0.030	53.542	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	238	VAL	0	0.013	0.011	56.441	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.836	-0.907	56.423	0.008	0.008	0.000	0.000	0.000	0.000
169	A	240	ASN	0	-0.052	-0.029	56.789	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	241	ILE	0	0.012	0.015	60.206	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	242	ILE	0	-0.034	-0.024	61.335	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	GLY	0	0.032	0.020	62.932	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	244	GLU	-1	-0.848	-0.864	63.885	0.013	0.013	0.000	0.000	0.000	0.000
174	A	245	TYR	0	-0.013	-0.001	66.557	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	246	ASP	-1	-0.867	-0.941	66.421	0.005	0.005	0.000	0.000	0.000	0.000
176	A	247	LYS	1	0.889	0.937	64.407	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	248	ASN	0	-0.007	0.004	69.670	0.000	0.000	0.000	0.000	0.000	0.000
178	A	249	THR	0	0.006	-0.013	67.654	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	250	GLY	0	-0.003	-0.007	70.915	0.001	0.001	0.000	0.000	0.000	0.000
180	A	251	GLY	0	-0.013	-0.010	73.906	0.000	0.000	0.000	0.000	0.000	0.000
181	A	252	CYS	0	-0.042	-0.006	70.058	0.000	0.000	0.000	0.000	0.000	0.000
182	A	253	LYS	1	0.919	0.961	72.248	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	254	ALA	0	-0.042	-0.007	74.916	0.000	0.000	0.000	0.000	0.000	0.000
184	A	255	ASP	-1	-0.846	-0.929	76.526	0.017	0.017	0.000	0.000	0.000	0.000
185	A	256	GLY	0	0.096	0.047	74.248	0.000	0.000	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.881	0.921	73.331	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	258	ILE	0	-0.030	0.005	73.063	0.001	0.001	0.000	0.000	0.000	0.000
188	A	259	LEU	0	0.006	0.001	69.012	0.000	0.000	0.000	0.000	0.000	0.000
189	A	260	GLY	0	0.033	0.008	69.087	0.001	0.001	0.000	0.000	0.000	0.000
190	A	261	GLU	-1	-0.841	-0.877	68.129	0.028	0.028	0.000	0.000	0.000	0.000
191	A	262	VAL	0	-0.024	-0.010	66.860	0.001	0.001	0.000	0.000	0.000	0.000
192	A	263	ILE	0	-0.017	-0.008	63.466	0.000	0.000	0.000	0.000	0.000	0.000
193	A	264	ARG	1	0.842	0.884	63.574	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.018	-0.006	63.376	0.002	0.002	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.008	0.029	62.759	0.001	0.001	0.000	0.000	0.000	0.000
196	A	267	TYR	0	-0.044	-0.097	58.725	0.000	0.000	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.810	-0.860	58.721	0.040	0.040	0.000	0.000	0.000	0.000
198	A	269	HIS	1	0.778	0.860	57.226	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	270	GLU	-1	-0.939	-0.971	54.297	0.032	0.032	0.000	0.000	0.000	0.000
200	A	271	LEU	0	-0.094	-0.025	53.790	0.000	0.000	0.000	0.000	0.000	0.000
201	A	272	ASP	-1	-0.816	-0.932	49.464	0.061	0.061	0.000	0.000	0.000	0.000
202	A	273	SER	0	-0.001	0.001	49.638	0.001	0.001	0.000	0.000	0.000	0.000
203	A	274	ASN	0	-0.011	-0.007	48.115	0.005	0.005	0.000	0.000	0.000	0.000
204	A	275	LYS	1	0.989	1.003	43.666	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	276	SER	0	-0.008	0.002	43.813	0.003	0.003	0.000	0.000	0.000	0.000
206	A	277	MET	0	0.040	0.009	43.290	0.003	0.003	0.000	0.000	0.000	0.000
207	A	278	GLN	0	-0.055	-0.028	39.534	0.004	0.004	0.000	0.000	0.000	0.000
208	A	279	ILE	0	-0.038	-0.022	38.563	0.008	0.008	0.000	0.000	0.000	0.000
209	A	280	LEU	0	0.005	0.018	38.351	0.003	0.003	0.000	0.000	0.000	0.000
210	A	281	ASN	0	0.054	0.035	38.193	0.013	0.013	0.000	0.000	0.000	0.000
211	A	282	ASN	0	-0.023	-0.019	35.458	0.017	0.017	0.000	0.000	0.000	0.000
212	A	283	ILE	0	-0.028	-0.004	34.044	0.008	0.008	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.867	-0.955	33.632	0.115	0.115	0.000	0.000	0.000	0.000
214	A	285	THR	0	-0.123	-0.061	34.001	0.017	0.017	0.000	0.000	0.000	0.000
215	A	286	PRO	0	-0.002	-0.004	29.212	0.019	0.019	0.000	0.000	0.000	0.000
216	A	287	LEU	0	0.037	0.013	29.047	0.019	0.019	0.000	0.000	0.000	0.000
217	A	288	LYS	1	0.904	0.971	30.636	-0.177	-0.177	0.000	0.000	0.000	0.000
218	A	289	THR	0	-0.040	-0.003	25.368	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:ASN)