FMO DATABASE

FMODB ID: LNY59

Calculation Name: 1UAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RB42

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	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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2680293.232256
FMO2-HF: Nuclear repulsion	2594949.235254
FMO2-HF: Total energy	-85343.997002
FMO2-MP2: Total energy	-85593.508629

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:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
8.621	6.609	23.424	-6.121	-15.288	0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.939

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	CYS	0	-0.034	-0.022	1.741	-36.055	-43.966	18.718	-2.524	-8.282	0.084
4	A	5	ASP	-1	-0.831	-0.893	2.527	39.454	42.984	2.442	-1.869	-4.102	-0.023
5	A	6	TYR	0	-0.017	-0.029	4.471	-7.874	-7.697	-0.001	-0.017	-0.158	0.000
6	A	7	PRO	0	-0.045	-0.032	6.415	2.357	2.357	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.041	0.028	8.460	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.011	-0.002	2.331	2.159	4.351	2.265	-1.711	-2.746	-0.006
9	A	10	GLN	0	-0.103	-0.066	5.692	-4.206	-4.206	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.075	-0.047	8.532	-3.048	-3.048	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.821	-0.883	10.923	19.612	19.612	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.041	-0.036	12.063	-1.371	-1.371	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.000	0.002	13.927	-0.547	-0.547	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.833	-0.924	15.363	13.298	13.298	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.062	-0.039	16.798	-0.914	-0.914	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.814	0.906	17.997	-11.923	-11.923	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.020	-0.011	16.138	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.010	-0.025	19.056	-0.373	-0.373	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.015	-0.007	17.393	0.486	0.486	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.004	0.005	20.755	-0.613	-0.613	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.017	0.006	19.619	-0.389	-0.389	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.038	0.040	24.113	0.198	0.198	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.017	0.020	25.992	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.005	-0.016	29.548	0.064	0.064	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.021	0.016	32.554	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.935	0.969	27.588	-10.920	-10.920	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.007	0.010	25.849	0.233	0.233	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.037	-0.042	22.094	-0.266	-0.266	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.856	-0.911	21.458	12.298	12.298	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.041	-0.010	15.856	-0.209	-0.209	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.799	-0.903	18.548	12.599	12.599	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.045	0.024	13.284	0.999	0.999	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.027	0.007	15.098	-0.682	-0.682	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.020	-0.018	13.856	1.059	1.059	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.070	-0.041	13.398	1.046	1.046	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.905	-0.945	8.768	26.806	26.806	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.021	-0.008	8.083	2.440	2.440	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.027	-0.009	9.547	-1.183	-1.183	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.030	-0.002	9.609	1.276	1.276	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.065	-0.027	11.689	-1.301	-1.301	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.049	0.045	13.295	-0.569	-0.569	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.043	-0.030	15.019	-0.927	-0.927	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.006	-0.013	16.903	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.063	0.049	12.998	-0.551	-0.551	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.018	0.004	10.825	-1.354	-1.354	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.086	0.072	5.665	-2.760	-2.760	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.026	0.005	9.039	0.767	0.767	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.026	-0.002	9.376	2.789	2.789	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.852	0.915	10.320	-22.308	-22.308	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.019	0.013	7.454	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.073	0.029	10.436	-2.675	-2.675	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.023	0.018	10.636	1.928	1.928	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.078	-0.038	12.390	-1.724	-1.724	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.050	0.020	14.757	0.368	0.368	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.836	0.908	17.613	-16.309	-16.309	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.051	0.025	20.354	0.055	0.055	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.026	0.022	23.637	-0.308	-0.308	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.001	0.004	26.288	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.002	-0.032	28.209	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.008	0.016	26.813	0.041	0.041	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.039	-0.022	26.919	-0.432	-0.432	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.008	-0.004	27.865	0.161	0.161	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.044	0.004	30.496	0.005	0.005	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.015	-0.007	32.390	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.033	-0.002	33.849	-0.190	-0.190	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.060	-0.025	34.914	-0.163	-0.163	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.059	0.024	33.485	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.037	0.003	30.826	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.006	0.016	26.778	0.141	0.141	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.830	0.887	24.131	-11.204	-11.204	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.027	-0.026	18.139	0.103	0.103	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.786	-0.879	20.538	12.250	12.250	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.054	0.038	15.780	-0.228	-0.228	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.784	0.868	19.926	-11.824	-11.824	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.734	-0.845	21.714	11.827	11.827	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.047	-0.011	20.914	-0.765	-0.765	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.002	-0.014	22.912	0.031	0.031	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.941	-0.969	23.318	11.183	11.183	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.026	0.016	19.038	0.033	0.033	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.017	-0.014	18.487	0.644	0.644	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.973	-0.970	20.070	12.732	12.732	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.957	-0.973	22.844	9.590	9.590	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.919	0.938	24.711	-9.896	-9.896	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.020	0.029	25.254	-0.355	-0.355	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.020	0.007	27.141	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.013	-0.018	27.703	-0.395	-0.395	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.002	-0.003	32.449	-0.178	-0.178	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.043	0.024	35.061	0.150	0.150	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.030	-0.023	36.791	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.014	0.009	37.738	-0.140	-0.140	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.054	0.037	34.557	0.232	0.232	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.040	-0.031	31.362	-0.202	-0.202	0.000	0.000	0.000	0.000
93	A	95	HIS	1	0.826	0.907	29.300	-9.241	-9.241	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.017	-0.011	26.011	-0.345	-0.345	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.028	0.041	22.624	0.456	0.456	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.057	-0.035	22.250	-0.487	-0.487	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.037	0.020	20.266	0.612	0.612	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.849	0.901	18.982	-15.803	-15.803	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.817	-0.912	18.856	14.612	14.612	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.005	0.000	20.297	-0.526	-0.526	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.064	0.035	21.135	0.573	0.573	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.003	0.000	18.486	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.006	-0.006	22.253	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.023	-0.007	24.877	0.048	0.048	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.022	0.005	28.150	0.079	0.079	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.788	-0.923	30.181	9.443	9.443	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.059	0.010	33.300	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.795	0.886	35.139	-9.189	-9.189	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.048	0.036	32.142	0.244	0.244	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.023	0.005	32.103	0.034	0.034	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.055	-0.012	24.414	0.153	0.153	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.008	-0.002	27.183	-0.236	-0.236	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.004	0.025	23.815	0.343	0.343	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.045	0.020	23.229	0.498	0.498	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.054	-0.049	25.222	-0.810	-0.810	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.011	-0.002	27.479	0.310	0.310	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.014	0.003	30.133	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.771	-0.875	31.786	8.518	8.518	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.027	-0.012	33.965	0.172	0.172	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.968	-0.967	36.189	7.691	7.691	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.877	-0.945	34.932	8.852	8.852	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.928	-0.977	33.041	9.487	9.487	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.018	0.003	33.563	-0.298	-0.298	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.079	-0.072	32.720	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.012	0.007	29.521	0.405	0.405	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.034	-0.010	27.315	-0.279	-0.279	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.855	0.898	28.454	-8.967	-8.967	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.016	0.010	28.098	-0.250	-0.250	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.797	-0.880	30.719	8.829	8.829	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.022	0.006	32.779	-0.253	-0.253	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.017	-0.017	31.457	0.317	0.317	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.046	-0.019	33.198	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.019	0.009	29.076	0.101	0.101	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.000	-0.009	32.609	-0.389	-0.389	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.026	-0.002	31.557	0.345	0.345	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.001	0.013	33.755	-0.234	-0.234	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.898	0.930	35.845	-7.576	-7.576	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.090	0.069	36.941	-0.311	-0.311	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.893	-0.950	37.905	7.760	7.760	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.898	-0.944	40.254	7.692	7.692	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.001	-0.035	36.560	0.185	0.185	0.000	0.000	0.000	0.000
142	A	144	HIS	1	0.792	0.861	36.974	-7.986	-7.986	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.005	0.061	37.802	0.055	0.055	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.848	0.930	36.686	-8.697	-8.697	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.032	0.023	36.584	0.287	0.287	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.047	-0.018	31.906	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.008	-0.010	32.694	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.050	0.034	35.080	0.095	0.095	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.856	-0.916	34.579	9.410	9.410	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.028	-0.026	24.582	0.253	0.253	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.856	0.927	28.606	-9.949	-9.949	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.056	0.028	25.435	0.356	0.356	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.035	-0.025	20.939	0.777	0.777	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.042	-0.012	21.938	0.502	0.502	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.006	0.009	19.136	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.062	-0.016	22.334	-0.626	-0.626	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.781	-0.878	22.824	14.210	14.210	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.004	0.008	24.280	-0.671	-0.671	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.880	0.948	25.028	-10.159	-10.159	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.058	0.036	26.986	-0.452	-0.452	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.017	-0.023	28.585	0.261	0.261	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.009	0.011	31.237	-0.285	-0.285	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.045	0.019	33.584	0.152	0.152	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.002	0.006	36.393	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.003	-0.003	39.430	-0.200	-0.200	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.833	0.902	38.922	-7.361	-7.361	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.064	0.043	33.420	0.173	0.173	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.838	0.918	34.125	-8.284	-8.284	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.068	0.036	31.129	0.299	0.299	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.048	-0.037	30.140	-0.310	-0.310	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.065	0.021	28.317	0.254	0.254	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.026	0.004	27.111	0.102	0.102	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.015	0.016	29.018	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.004	0.008	30.476	-0.310	-0.310	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.038	-0.020	33.558	0.173	0.173	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.026	-0.024	33.430	-0.342	-0.342	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.036	-0.014	36.060	-0.303	-0.303	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.026	-0.020	37.132	0.170	0.170	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.047	0.055	36.252	-0.274	-0.274	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.044	-0.023	39.339	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	HIS	0	0.022	0.008	36.449	-0.217	-0.217	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.022	-0.030	39.892	0.061	0.061	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.004	-0.006	37.912	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.014	-0.030	36.579	0.132	0.132	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.052	0.041	33.989	-0.143	-0.143	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.103	-0.059	32.298	0.089	0.089	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.019	-0.009	26.926	0.294	0.294	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.018	-0.009	24.634	-0.192	-0.192	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.816	0.905	23.452	-12.145	-12.145	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.026	0.007	20.287	-0.306	-0.306	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.015	0.011	19.389	0.577	0.577	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.016	-0.010	20.353	-0.301	-0.301	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.059	0.023	22.490	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.022	-0.026	25.823	-0.306	-0.306	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.038	-0.003	27.731	-0.600	-0.600	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.020	0.008	31.051	-0.397	-0.397	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.056	0.026	31.348	0.167	0.167	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.009	-0.011	33.191	0.207	0.207	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.055	-0.022	35.518	-0.252	-0.252	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.002	-0.025	36.137	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.003	-0.009	33.779	0.137	0.137	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.013	0.008	35.931	-0.133	-0.133	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.053	0.017	32.678	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	SER	0	0.019	-0.001	30.010	0.054	0.054	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.058	0.016	25.119	0.064	0.064	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.033	-0.008	25.409	0.434	0.434	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.040	-0.009	27.084	0.230	0.230	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.001	-0.020	22.607	0.249	0.249	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.036	0.046	25.504	-0.152	-0.152	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.031	-0.030	17.895	0.128	0.128	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.011	0.011	19.888	-0.536	-0.536	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.026	-0.020	16.085	1.280	1.280	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.004	-0.003	15.683	-0.988	-0.988	0.000	0.000	0.000	0.000
214	A	217	TYR	0	-0.001	-0.018	14.353	1.605	1.605	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.837	0.919	15.160	-14.064	-14.064	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.047	0.023	16.262	-0.774	-0.774	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.010	-0.001	16.856	0.648	0.648	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.045	0.023	19.476	-0.486	-0.486	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.040	-0.016	22.042	0.074	0.074	0.000	0.000	0.000	0.000
220	A	223	HIS	0	0.080	0.039	24.788	-0.649	-0.649	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.003	0.012	28.043	-0.104	-0.104	0.000	0.000	0.000	0.000

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