FMO DATABASE

FMODB ID: LN6Y9

Calculation Name: 2AUA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUA

Chain ID: A

ChEMBL ID:

UniProt ID: Q81DM5

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2374743.401174
FMO2-HF: Nuclear repulsion	2289667.591691
FMO2-HF: Total energy	-85075.809483
FMO2-MP2: Total energy	-85325.277731

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:-11:LEU)

Summations of interaction energy for fragment #1(A:-11:LEU)

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.
-2.61	1.739	0.958	-2.09	-3.216	0.002

Interaction energy analysis for fragmet #1(A:-11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.016

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	-9	THR	0	-0.019	-0.005	2.211	-2.760	0.791	0.872	-1.924	-2.498	0.003
4	A	-8	GLU	-1	-0.886	-0.938	4.891	-0.285	-0.117	-0.001	-0.009	-0.157	0.000
5	A	-7	ASN	0	-0.041	-0.024	7.650	0.213	0.213	0.000	0.000	0.000	0.000
6	A	-6	LEU	0	-0.036	-0.029	2.826	-0.480	0.150	0.087	-0.157	-0.561	-0.001
7	A	-5	TYR	0	0.014	0.014	6.738	0.172	0.172	0.000	0.000	0.000	0.000
8	A	-4	PHE	0	-0.062	-0.031	10.398	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	-3	GLN	0	-0.007	0.008	12.107	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	-2	SER	0	-0.006	-0.028	12.213	0.078	0.078	0.000	0.000	0.000	0.000
11	A	-1	ASN	0	-0.062	-0.035	9.740	0.159	0.159	0.000	0.000	0.000	0.000
12	A	0	ALA	0	-0.009	0.001	13.099	0.051	0.051	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.012	0.002	16.643	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	2	ASN	0	0.012	0.005	18.574	0.029	0.029	0.000	0.000	0.000	0.000
15	A	3	GLU	-1	-0.894	-0.919	20.236	0.066	0.066	0.000	0.000	0.000	0.000
16	A	4	THR	0	-0.062	-0.039	22.091	0.017	0.017	0.000	0.000	0.000	0.000
17	A	5	GLU	-1	-0.793	-0.875	23.847	0.058	0.058	0.000	0.000	0.000	0.000
18	A	6	PHE	0	-0.069	-0.028	26.460	0.003	0.003	0.000	0.000	0.000	0.000
19	A	7	TYR	0	-0.008	-0.010	30.265	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	8	ALA	0	0.005	0.009	33.695	0.003	0.003	0.000	0.000	0.000	0.000
21	A	9	TYR	0	-0.005	0.010	36.341	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	10	HIS	0	-0.003	-0.020	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	11	ILE	0	0.019	0.019	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	12	VAL	0	0.002	0.019	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	13	THR	0	0.022	-0.007	44.609	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	ARG	1	0.891	0.946	43.640	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	15	LYS	1	0.985	0.968	44.269	0.008	0.008	0.000	0.000	0.000	0.000
28	A	16	LYS	1	0.807	0.905	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	17	MET	0	-0.025	0.002	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	18	HIS	0	-0.024	-0.009	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	19	ILE	0	0.016	0.002	36.990	0.000	0.000	0.000	0.000	0.000	0.000
32	A	20	GLY	0	0.022	0.011	33.917	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	21	GLN	0	-0.022	-0.003	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	22	MET	0	0.019	0.014	27.775	0.005	0.005	0.000	0.000	0.000	0.000
35	A	23	ILE	0	-0.085	-0.056	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	24	PRO	0	-0.008	0.017	28.568	0.005	0.005	0.000	0.000	0.000	0.000
37	A	25	PHE	0	-0.033	-0.025	29.001	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	26	ASN	0	0.029	0.007	24.049	0.003	0.003	0.000	0.000	0.000	0.000
39	A	27	LYS	1	0.904	0.944	22.534	0.049	0.049	0.000	0.000	0.000	0.000
40	A	28	ASN	0	-0.013	0.000	26.384	0.000	0.000	0.000	0.000	0.000	0.000
41	A	29	GLN	0	0.054	0.043	27.719	0.002	0.002	0.000	0.000	0.000	0.000
42	A	30	HIS	0	0.076	0.060	31.985	0.003	0.003	0.000	0.000	0.000	0.000
43	A	31	ASN	0	-0.012	-0.016	35.581	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	32	THR	0	-0.013	-0.024	38.072	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	33	LEU	0	-0.007	0.015	40.777	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	34	TYR	0	0.006	-0.014	38.930	0.001	0.001	0.000	0.000	0.000	0.000
47	A	35	HIS	0	-0.026	-0.034	38.874	0.000	0.000	0.000	0.000	0.000	0.000
48	A	36	PHE	0	-0.063	-0.037	42.916	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	37	PHE	0	-0.033	-0.030	44.838	0.000	0.000	0.000	0.000	0.000	0.000
50	A	38	PHE	0	-0.007	-0.005	41.273	0.001	0.001	0.000	0.000	0.000	0.000
51	A	39	GLU	-1	-0.828	-0.872	40.610	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	40	ARG	1	0.788	0.917	45.181	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	41	GLU	-1	-0.867	-0.933	48.596	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	42	GLN	0	-0.069	-0.042	51.694	0.000	0.000	0.000	0.000	0.000	0.000
55	A	43	LEU	0	0.023	0.029	54.758	0.001	0.001	0.000	0.000	0.000	0.000
56	A	44	ASN	0	-0.063	-0.054	57.977	0.000	0.000	0.000	0.000	0.000	0.000
57	A	45	ALA	0	0.006	-0.010	61.162	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	46	ASN	0	-0.101	-0.050	63.551	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	47	GLY	0	-0.008	0.006	59.116	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	48	GLU	-1	-0.844	-0.898	58.271	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	49	ASP	-1	-0.732	-0.878	55.310	0.001	0.001	0.000	0.000	0.000	0.000
62	A	50	GLY	0	0.007	-0.010	56.683	0.000	0.000	0.000	0.000	0.000	0.000
63	A	51	ILE	0	0.010	0.004	54.761	0.001	0.001	0.000	0.000	0.000	0.000
64	A	52	GLN	0	-0.002	0.018	57.983	0.000	0.000	0.000	0.000	0.000	0.000
65	A	53	ILE	0	0.011	0.011	59.925	0.000	0.000	0.000	0.000	0.000	0.000
66	A	54	LEU	0	-0.005	-0.005	59.205	0.000	0.000	0.000	0.000	0.000	0.000
67	A	55	ASN	0	-0.046	-0.034	59.659	0.001	0.001	0.000	0.000	0.000	0.000
68	A	56	ASN	0	-0.066	-0.038	63.392	0.000	0.000	0.000	0.000	0.000	0.000
69	A	57	HIS	0	-0.068	-0.042	65.766	0.000	0.000	0.000	0.000	0.000	0.000
70	A	58	TYR	0	-0.073	-0.048	65.787	0.000	0.000	0.000	0.000	0.000	0.000
71	A	59	LYS	1	0.875	0.926	67.668	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	60	ASN	0	-0.042	-0.025	70.934	0.000	0.000	0.000	0.000	0.000	0.000
73	A	61	ASP	-1	-0.861	-0.893	70.249	0.006	0.006	0.000	0.000	0.000	0.000
74	A	62	GLU	-1	-0.894	-0.930	71.554	0.005	0.005	0.000	0.000	0.000	0.000
75	A	63	LEU	0	0.001	-0.018	65.122	0.000	0.000	0.000	0.000	0.000	0.000
76	A	64	HIS	0	-0.033	-0.008	69.483	0.000	0.000	0.000	0.000	0.000	0.000
77	A	65	ILE	0	-0.023	-0.006	64.716	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	66	ASN	0	-0.020	-0.018	68.679	0.000	0.000	0.000	0.000	0.000	0.000
79	A	67	ASN	0	0.006	-0.011	68.216	0.000	0.000	0.000	0.000	0.000	0.000
80	A	68	GLU	-1	-0.862	-0.926	63.565	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	69	ASN	0	0.049	0.033	63.776	0.000	0.000	0.000	0.000	0.000	0.000
82	A	70	ALA	0	0.036	0.020	63.542	0.000	0.000	0.000	0.000	0.000	0.000
83	A	71	LYS	1	0.967	0.982	61.015	0.000	0.000	0.000	0.000	0.000	0.000
84	A	72	VAL	0	-0.001	0.013	58.398	0.001	0.001	0.000	0.000	0.000	0.000
85	A	73	VAL	0	0.025	0.017	58.565	0.000	0.000	0.000	0.000	0.000	0.000
86	A	74	ILE	0	-0.015	0.000	58.699	0.001	0.001	0.000	0.000	0.000	0.000
87	A	75	SER	0	-0.032	-0.037	56.629	0.001	0.001	0.000	0.000	0.000	0.000
88	A	76	TYR	0	0.034	0.022	52.181	0.001	0.001	0.000	0.000	0.000	0.000
89	A	77	MET	0	0.006	0.022	53.684	0.001	0.001	0.000	0.000	0.000	0.000
90	A	78	ASP	-1	-0.814	-0.892	53.909	0.011	0.011	0.000	0.000	0.000	0.000
91	A	79	GLN	0	-0.047	-0.024	48.462	0.001	0.001	0.000	0.000	0.000	0.000
92	A	80	THR	0	0.028	-0.004	49.634	0.001	0.001	0.000	0.000	0.000	0.000
93	A	81	ILE	0	-0.037	-0.016	49.268	0.001	0.001	0.000	0.000	0.000	0.000
94	A	82	ARG	1	0.793	0.869	48.356	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	83	ALA	0	0.048	0.025	45.351	0.001	0.001	0.000	0.000	0.000	0.000
96	A	84	ALA	0	-0.013	0.010	44.501	0.001	0.001	0.000	0.000	0.000	0.000
97	A	85	ARG	1	0.784	0.880	44.988	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	86	GLU	-1	-0.715	-0.834	41.372	0.027	0.027	0.000	0.000	0.000	0.000
99	A	87	THR	0	-0.022	-0.020	40.530	0.002	0.002	0.000	0.000	0.000	0.000
100	A	88	ILE	0	-0.046	-0.016	40.220	0.002	0.002	0.000	0.000	0.000	0.000
101	A	89	VAL	0	0.005	-0.005	39.067	0.003	0.003	0.000	0.000	0.000	0.000
102	A	90	GLU	-1	-0.734	-0.819	33.576	0.040	0.040	0.000	0.000	0.000	0.000
103	A	91	MET	0	-0.040	-0.019	35.739	0.002	0.002	0.000	0.000	0.000	0.000
104	A	92	VAL	0	-0.013	-0.024	36.143	0.003	0.003	0.000	0.000	0.000	0.000
105	A	93	ARG	1	0.782	0.889	29.576	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	94	LEU	0	-0.025	-0.022	30.829	0.006	0.006	0.000	0.000	0.000	0.000
107	A	95	GLN	0	-0.067	-0.023	31.567	0.004	0.004	0.000	0.000	0.000	0.000
108	A	96	GLU	-1	-0.825	-0.892	32.845	0.061	0.061	0.000	0.000	0.000	0.000
109	A	97	PHE	0	-0.025	-0.007	31.374	0.003	0.003	0.000	0.000	0.000	0.000
110	A	98	PRO	0	0.005	0.012	27.330	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	99	GLU	-1	-0.872	-0.948	26.489	0.091	0.091	0.000	0.000	0.000	0.000
112	A	100	TYR	0	-0.010	0.009	27.649	0.000	0.000	0.000	0.000	0.000	0.000
113	A	101	PRO	0	-0.015	0.000	30.555	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	102	SER	0	0.001	-0.011	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	103	ARG	1	0.841	0.864	33.368	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	104	LEU	0	-0.029	0.001	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	105	SER	0	-0.068	-0.058	31.562	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	106	CYS	0	-0.056	-0.012	32.065	0.004	0.004	0.000	0.000	0.000	0.000
119	A	107	LEU	0	0.004	0.019	34.016	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	108	TYR	0	-0.025	-0.026	36.231	0.004	0.004	0.000	0.000	0.000	0.000
121	A	109	ALA	0	-0.033	-0.013	37.513	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	110	ALA	0	0.014	0.010	39.589	0.001	0.001	0.000	0.000	0.000	0.000
123	A	111	LYS	1	0.873	0.917	38.105	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	112	SER	0	-0.022	-0.043	38.977	0.001	0.001	0.000	0.000	0.000	0.000
125	A	113	TYR	0	0.011	-0.025	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	114	GLU	-1	-0.838	-0.909	44.153	0.031	0.031	0.000	0.000	0.000	0.000
127	A	115	ASP	-1	-0.818	-0.887	43.158	0.037	0.037	0.000	0.000	0.000	0.000
128	A	116	ALA	0	0.011	0.001	43.506	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	117	LEU	0	0.019	0.009	45.441	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	118	LYS	1	0.779	0.885	46.810	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	119	TRP	0	-0.014	-0.019	44.312	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	120	LYS	1	0.787	0.904	48.675	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	121	ALA	0	0.039	0.020	50.357	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	122	LEU	0	-0.002	0.005	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	123	PHE	0	0.007	-0.010	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	124	ASP	-1	-0.778	-0.877	52.604	0.011	0.011	0.000	0.000	0.000	0.000
137	A	125	SER	0	-0.092	-0.047	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	126	TYR	0	-0.040	-0.026	54.900	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	127	ASN	0	-0.085	-0.046	57.005	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	128	ARG	1	0.852	0.953	48.307	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	129	GLU	-1	-0.877	-0.938	52.491	0.006	0.006	0.000	0.000	0.000	0.000
142	A	130	VAL	0	-0.052	-0.041	48.231	0.001	0.001	0.000	0.000	0.000	0.000
143	A	131	LEU	0	-0.083	-0.030	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	132	GLN	0	0.003	-0.018	44.109	0.000	0.000	0.000	0.000	0.000	0.000
145	A	133	ILE	0	-0.037	0.013	43.981	0.001	0.001	0.000	0.000	0.000	0.000
146	A	134	VAL	0	-0.028	-0.018	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	135	LYS	1	0.805	0.892	37.378	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	136	LEU	0	-0.020	-0.014	34.390	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	137	ARG	1	0.837	0.899	26.228	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	138	VAL	0	-0.017	-0.008	28.314	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	139	ILE	0	0.013	0.007	22.602	0.008	0.008	0.000	0.000	0.000	0.000
152	A	140	GLY	0	0.020	0.004	24.844	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	141	SER	0	0.002	0.004	25.727	0.014	0.014	0.000	0.000	0.000	0.000
154	A	142	SER	0	0.016	-0.014	28.014	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	143	PHE	0	0.014	0.013	31.758	0.005	0.005	0.000	0.000	0.000	0.000
156	A	144	GLU	-1	-0.837	-0.888	34.623	0.051	0.051	0.000	0.000	0.000	0.000
157	A	145	GLY	0	0.060	0.038	38.101	0.002	0.002	0.000	0.000	0.000	0.000
158	A	146	ASP	-1	-0.724	-0.855	40.650	0.033	0.033	0.000	0.000	0.000	0.000
159	A	147	GLY	0	0.051	0.016	44.426	0.000	0.000	0.000	0.000	0.000	0.000
160	A	148	ASN	0	-0.074	-0.061	46.333	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	149	LEU	0	-0.009	0.009	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	150	LEU	0	-0.023	0.023	42.340	0.001	0.001	0.000	0.000	0.000	0.000
163	A	151	PRO	0	-0.026	-0.018	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	152	LYS	1	0.801	0.900	47.668	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	153	GLU	-1	-0.838	-0.928	50.522	0.019	0.019	0.000	0.000	0.000	0.000
166	A	154	ASP	-1	-0.805	-0.892	53.126	0.020	0.020	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.058	0.021	54.025	0.000	0.000	0.000	0.000	0.000	0.000
168	A	156	ILE	0	-0.077	-0.015	51.024	0.000	0.000	0.000	0.000	0.000	0.000
169	A	157	PRO	0	0.037	0.002	52.034	0.000	0.000	0.000	0.000	0.000	0.000
170	A	158	PHE	0	0.090	0.024	46.992	0.001	0.001	0.000	0.000	0.000	0.000
171	A	159	SER	0	0.014	0.017	46.490	0.001	0.001	0.000	0.000	0.000	0.000
172	A	160	GLN	0	0.053	0.017	46.755	0.001	0.001	0.000	0.000	0.000	0.000
173	A	161	LYS	1	0.791	0.902	47.233	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	162	ILE	0	0.017	0.006	41.862	0.002	0.002	0.000	0.000	0.000	0.000
175	A	163	GLU	-1	-0.899	-0.941	43.023	0.039	0.039	0.000	0.000	0.000	0.000
176	A	164	GLN	0	-0.009	-0.005	44.612	0.002	0.002	0.000	0.000	0.000	0.000
177	A	165	ALA	0	0.051	0.028	41.161	0.002	0.002	0.000	0.000	0.000	0.000
178	A	166	ARG	1	0.826	0.892	39.040	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	167	LYS	1	0.823	0.891	40.468	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	168	TYR	0	-0.032	-0.038	38.877	0.002	0.002	0.000	0.000	0.000	0.000
181	A	169	TRP	0	-0.009	-0.020	35.489	0.002	0.002	0.000	0.000	0.000	0.000
182	A	170	LYS	1	0.813	0.911	37.089	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	171	GLY	0	0.042	0.045	38.882	0.003	0.003	0.000	0.000	0.000	0.000
184	A	172	ASN	0	-0.031	-0.032	40.481	0.000	0.000	0.000	0.000	0.000	0.000
185	A	173	ILE	0	-0.015	-0.003	42.949	0.001	0.001	0.000	0.000	0.000	0.000
186	A	174	ARG	1	0.759	0.841	45.475	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	175	ASN	0	-0.061	-0.030	43.533	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	176	GLU	-1	-0.821	-0.900	45.631	0.033	0.033	0.000	0.000	0.000	0.000
189	A	177	LEU	0	0.012	0.011	45.669	0.000	0.000	0.000	0.000	0.000	0.000
190	A	178	PRO	0	-0.016	0.011	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	179	GLU	-1	-0.785	-0.870	40.747	0.029	0.029	0.000	0.000	0.000	0.000
192	A	180	LEU	0	-0.029	-0.017	35.332	0.003	0.003	0.000	0.000	0.000	0.000
193	A	181	LEU	0	0.009	0.010	35.157	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	182	ILE	0	0.011	-0.012	32.353	0.006	0.006	0.000	0.000	0.000	0.000
195	A	183	ASN	0	0.025	0.012	28.092	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	184	GLY	0	0.084	0.039	25.826	0.009	0.009	0.000	0.000	0.000	0.000
197	A	185	GLU	-1	-0.872	-0.945	24.667	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	186	ILE	0	-0.022	-0.009	27.046	0.009	0.009	0.000	0.000	0.000	0.000
199	A	187	GLU	-1	-0.859	-0.940	30.162	0.007	0.007	0.000	0.000	0.000	0.000
200	A	188	VAL	0	-0.020	-0.010	32.072	0.005	0.005	0.000	0.000	0.000	0.000
201	A	189	VAL	0	0.013	0.003	33.039	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	190	GLU	-1	-0.813	-0.908	36.004	0.022	0.022	0.000	0.000	0.000	0.000
203	A	191	ILE	0	-0.027	-0.011	39.772	0.000	0.000	0.000	0.000	0.000	0.000
204	A	192	ILE	0	-0.031	-0.002	41.857	0.000	0.000	0.000	0.000	0.000	0.000
205	A	193	ASP	-1	-0.793	-0.893	45.197	0.014	0.014	0.000	0.000	0.000	0.000
206	A	194	ASP	-1	-0.772	-0.896	47.113	0.002	0.002	0.000	0.000	0.000	0.000
207	A	195	PHE	0	0.007	0.025	49.176	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:LEU)