FMO DATABASE

FMODB ID: 8986Y

Calculation Name: 2IAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XA31

Base Structure: X-ray

Registration Date: 2023-09-20

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2140581.515927
FMO2-HF: Nuclear repulsion	2060182.987797
FMO2-HF: Total energy	-80398.528131
FMO2-MP2: Total energy	-80634.950635

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:-8:GLY)

Summations of interaction energy for fragment #1(A:-8: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.
-12.549	-14.326	8.806	-3.366	-3.663	0.015

Interaction energy analysis for fragmet #1(A:-8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.017

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	-6	GLU	-1	-0.922	-0.958	3.790	-2.202	-1.086	-0.005	-0.359	-0.752	0.001
4	A	-5	ASN	0	0.018	0.002	6.141	0.600	0.600	0.000	0.000	0.000	0.000
5	A	-4	LEU	0	0.030	0.004	9.509	0.040	0.040	0.000	0.000	0.000	0.000
6	A	-3	TYR	0	-0.064	-0.025	11.633	0.047	0.047	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	0.057	0.014	14.991	0.063	0.063	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.019	-0.010	16.323	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.018	0.013	14.611	0.016	0.016	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.039	0.005	13.148	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.002	-0.018	7.646	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	3	THR	0	0.045	0.036	6.015	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	4	ALA	0	0.004	0.009	6.611	-0.435	-0.435	0.000	0.000	0.000	0.000
14	A	5	LYS	1	0.802	0.873	2.603	-2.438	-1.933	0.571	-0.450	-0.627	0.000
15	A	6	ARG	1	0.908	0.942	2.089	-11.440	-14.838	8.240	-2.557	-2.284	0.014
16	A	7	ASP	-1	-0.809	-0.889	5.493	3.273	3.273	0.000	0.000	0.000	0.000
17	A	8	THR	0	0.000	-0.004	7.890	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	9	TYR	0	-0.024	-0.013	9.007	0.002	0.002	0.000	0.000	0.000	0.000
19	A	10	THR	0	-0.002	-0.008	13.637	0.081	0.081	0.000	0.000	0.000	0.000
20	A	11	PRO	0	-0.005	0.006	15.692	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	12	GLU	-1	-0.895	-0.926	18.465	0.307	0.307	0.000	0.000	0.000	0.000
22	A	13	THR	0	0.007	0.011	21.045	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	14	LEU	0	0.043	0.002	23.449	0.004	0.004	0.000	0.000	0.000	0.000
24	A	15	LEU	0	-0.014	-0.011	24.536	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	16	SER	0	0.041	0.020	22.883	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	17	VAL	0	0.052	0.026	19.885	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	18	ALA	0	-0.019	-0.026	22.379	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	19	VAL	0	-0.002	-0.004	25.156	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	20	GLN	0	0.018	0.014	19.628	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	21	VAL	0	0.021	0.012	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	22	PHE	0	-0.056	-0.038	23.701	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	23	ILE	0	-0.033	-0.010	26.401	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.973	-0.980	20.767	0.188	0.188	0.000	0.000	0.000	0.000
34	A	25	ARG	1	0.897	0.950	20.438	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	26	GLY	0	0.048	0.039	26.592	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	27	TYR	0	0.024	-0.005	29.321	0.005	0.005	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-0.866	-0.935	30.980	0.070	0.070	0.000	0.000	0.000	0.000
38	A	29	GLY	0	-0.015	-0.005	29.631	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	30	THR	0	-0.021	0.002	25.520	0.010	0.010	0.000	0.000	0.000	0.000
40	A	31	SER	0	0.000	-0.010	25.177	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	32	MET	0	0.054	0.007	25.571	0.009	0.009	0.000	0.000	0.000	0.000
42	A	33	GLU	-1	-0.876	-0.932	20.724	0.182	0.182	0.000	0.000	0.000	0.000
43	A	34	HIS	0	0.017	0.017	21.192	0.021	0.021	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.049	0.028	20.671	0.021	0.021	0.000	0.000	0.000	0.000
45	A	36	SER	0	-0.066	-0.046	20.906	0.019	0.019	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.815	0.886	15.519	-0.214	-0.214	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.033	0.016	16.259	0.044	0.044	0.000	0.000	0.000	0.000
48	A	39	ALA	0	-0.002	0.010	17.216	0.035	0.035	0.000	0.000	0.000	0.000
49	A	40	GLY	0	0.005	0.007	16.043	0.029	0.029	0.000	0.000	0.000	0.000
50	A	41	ILE	0	0.004	0.015	16.758	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	42	SER	0	0.025	0.034	19.922	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	43	LYS	1	1.000	0.976	22.335	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	44	SER	0	-0.008	0.004	25.439	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	45	SER	0	0.031	0.009	23.434	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	46	ILE	0	0.038	0.010	23.402	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	47	TYR	0	0.008	0.008	26.828	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	48	HIS	0	-0.053	-0.006	27.521	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.047	-0.012	26.174	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.031	-0.028	29.290	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	51	THR	0	0.038	0.016	31.568	0.004	0.004	0.000	0.000	0.000	0.000
61	A	52	GLY	0	0.030	0.000	30.775	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	53	LYS	1	0.853	0.912	29.447	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.843	-0.887	30.945	0.071	0.071	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.722	-0.823	33.703	0.090	0.090	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.013	-0.010	27.530	0.001	0.001	0.000	0.000	0.000	0.000
66	A	57	LEU	0	0.019	0.012	31.497	0.001	0.001	0.000	0.000	0.000	0.000
67	A	58	ARG	1	0.880	0.908	33.255	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	59	ARG	1	0.825	0.901	31.773	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.016	0.017	31.423	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	61	VAL	0	-0.005	-0.019	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	62	SER	0	-0.012	-0.008	36.656	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	63	ARG	1	0.868	0.941	33.007	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	64	ALA	0	0.016	0.012	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	65	LEU	0	-0.048	-0.039	37.614	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.901	-0.954	40.051	0.066	0.066	0.000	0.000	0.000	0.000
76	A	67	GLU	-1	-0.924	-0.957	37.614	0.070	0.070	0.000	0.000	0.000	0.000
77	A	68	LEU	0	-0.038	-0.017	40.677	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	69	PHE	0	-0.077	-0.070	43.086	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	70	GLY	0	0.038	0.040	44.426	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	71	ILE	0	0.005	0.007	43.236	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	72	LEU	0	-0.078	-0.050	46.664	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	73	ASP	-1	-0.906	-0.952	49.488	0.039	0.039	0.000	0.000	0.000	0.000
83	A	74	GLU	-1	-0.773	-0.825	45.432	0.050	0.050	0.000	0.000	0.000	0.000
84	A	75	GLU	-1	-0.931	-0.974	50.216	0.033	0.033	0.000	0.000	0.000	0.000
85	A	76	HIS	0	0.042	0.006	51.399	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	77	ALA	0	0.001	0.010	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	78	ARG	1	0.781	0.888	52.968	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	79	VAL	0	-0.038	-0.007	56.066	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	80	GLY	0	0.045	0.028	57.699	0.000	0.000	0.000	0.000	0.000	0.000
90	A	81	THR	0	0.047	0.015	60.204	0.001	0.001	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.019	0.019	58.912	0.001	0.001	0.000	0.000	0.000	0.000
92	A	83	ALA	0	0.005	-0.008	57.394	0.001	0.001	0.000	0.000	0.000	0.000
93	A	84	GLU	-1	-0.868	-0.921	56.106	0.026	0.026	0.000	0.000	0.000	0.000
94	A	85	ARG	1	0.826	0.928	54.468	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.035	-0.021	52.442	0.002	0.002	0.000	0.000	0.000	0.000
96	A	87	GLU	-1	-0.848	-0.932	51.550	0.030	0.030	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.059	-0.054	47.772	0.001	0.001	0.000	0.000	0.000	0.000
98	A	89	VAL	0	0.022	-0.002	48.330	0.003	0.003	0.000	0.000	0.000	0.000
99	A	90	VAL	0	-0.021	-0.014	46.994	0.003	0.003	0.000	0.000	0.000	0.000
100	A	91	ARG	1	0.836	0.909	45.568	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	92	ARG	1	0.827	0.888	41.548	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	93	MET	0	-0.055	-0.020	42.510	0.003	0.003	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.017	-0.006	40.311	0.003	0.003	0.000	0.000	0.000	0.000
104	A	95	GLU	-1	-0.879	-0.936	39.173	0.054	0.054	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.003	-0.002	37.903	0.005	0.005	0.000	0.000	0.000	0.000
106	A	97	LEU	0	-0.068	-0.015	35.600	0.006	0.006	0.000	0.000	0.000	0.000
107	A	98	MET	0	-0.050	-0.018	34.558	0.004	0.004	0.000	0.000	0.000	0.000
108	A	99	ALA	0	-0.017	0.004	33.112	0.007	0.007	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.823	-0.908	32.562	0.107	0.107	0.000	0.000	0.000	0.000
110	A	101	LEU	0	0.050	0.048	29.388	0.003	0.003	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.011	-0.002	27.875	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	103	TYR	0	0.006	0.000	29.186	0.002	0.002	0.000	0.000	0.000	0.000
113	A	104	VAL	0	0.064	0.019	32.856	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	105	THR	0	-0.007	-0.017	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	106	LEU	0	-0.059	-0.039	29.615	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.008	0.011	33.664	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	108	LEU	0	-0.065	-0.042	37.025	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	109	ARG	1	0.896	0.956	29.515	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	110	VAL	0	-0.055	0.005	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	111	ARG	1	0.879	0.938	38.274	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.102	0.063	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	113	ASN	0	-0.063	-0.042	40.381	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	114	THR	0	0.012	-0.011	37.639	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	115	GLY	0	0.003	-0.006	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	116	THR	0	0.002	-0.020	37.396	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.831	-0.912	37.588	0.066	0.066	0.000	0.000	0.000	0.000
127	A	118	ARG	1	0.910	0.961	40.646	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	119	TRP	0	0.032	0.030	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	120	ALA	0	0.066	0.024	40.425	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	121	LEU	0	-0.059	-0.046	42.395	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.956	-0.989	44.599	0.043	0.043	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.946	0.983	44.388	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	124	ARG	1	1.017	0.998	41.484	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	125	ARG	1	0.883	0.962	45.624	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	126	GLU	-1	-0.930	-0.954	49.087	0.036	0.036	0.000	0.000	0.000	0.000
136	A	127	PHE	0	0.011	-0.001	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	128	ASP	-1	-0.922	-0.980	48.778	0.034	0.034	0.000	0.000	0.000	0.000
138	A	129	HIS	0	0.025	0.009	50.023	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	130	ARG	1	0.905	0.971	51.381	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	131	VAL	0	0.053	0.029	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	132	ALA	0	-0.014	-0.014	52.438	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	133	ALA	0	-0.066	-0.035	54.956	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	134	LEU	0	0.057	0.038	52.920	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	135	LEU	0	0.012	0.020	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	136	LYS	1	0.907	0.938	57.231	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	137	ASP	-1	-0.922	-0.955	60.091	0.025	0.025	0.000	0.000	0.000	0.000
147	A	138	ALA	0	0.029	0.001	58.945	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	139	ALA	0	-0.051	-0.024	60.953	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	140	ALA	0	-0.082	-0.039	62.847	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	141	GLU	-1	-0.890	-0.952	63.246	0.023	0.023	0.000	0.000	0.000	0.000
151	A	142	GLY	0	-0.045	-0.004	65.365	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	143	ASP	-1	-0.900	-0.944	61.243	0.021	0.021	0.000	0.000	0.000	0.000
153	A	144	VAL	0	-0.070	-0.035	58.031	0.000	0.000	0.000	0.000	0.000	0.000
154	A	145	ARG	1	0.787	0.876	58.697	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	146	ALA	0	0.056	0.006	61.872	0.001	0.001	0.000	0.000	0.000	0.000
156	A	147	ASP	-1	-0.844	-0.889	62.681	0.017	0.017	0.000	0.000	0.000	0.000
157	A	148	VAL	0	-0.039	-0.024	56.999	0.000	0.000	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.898	-0.944	59.437	0.021	0.021	0.000	0.000	0.000	0.000
159	A	150	VAL	0	0.085	0.043	57.533	0.001	0.001	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.934	0.954	55.452	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	152	LEU	0	-0.022	0.011	53.618	0.001	0.001	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.048	0.007	53.308	0.001	0.001	0.000	0.000	0.000	0.000
163	A	154	THR	0	0.038	0.011	51.046	0.001	0.001	0.000	0.000	0.000	0.000
164	A	155	ARG	1	0.852	0.938	48.276	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	156	LEU	0	-0.011	-0.017	48.408	0.001	0.001	0.000	0.000	0.000	0.000
166	A	157	VAL	0	0.050	0.044	48.026	0.001	0.001	0.000	0.000	0.000	0.000
167	A	158	PHE	0	0.010	-0.014	45.778	0.002	0.002	0.000	0.000	0.000	0.000
168	A	159	GLY	0	-0.038	-0.003	44.155	0.002	0.002	0.000	0.000	0.000	0.000
169	A	160	MET	0	-0.008	-0.005	43.123	0.001	0.001	0.000	0.000	0.000	0.000
170	A	161	ILE	0	0.051	0.025	42.009	0.001	0.001	0.000	0.000	0.000	0.000
171	A	162	ASN	0	-0.018	-0.038	40.091	0.004	0.004	0.000	0.000	0.000	0.000
172	A	163	SER	0	-0.021	-0.005	38.537	0.003	0.003	0.000	0.000	0.000	0.000
173	A	164	ILE	0	0.037	0.018	36.258	0.001	0.001	0.000	0.000	0.000	0.000
174	A	165	VAL	0	-0.051	-0.025	33.794	0.003	0.003	0.000	0.000	0.000	0.000
175	A	166	GLU	-1	-1.029	-1.015	32.618	0.050	0.050	0.000	0.000	0.000	0.000
176	A	167	TRP	0	-0.041	-0.020	32.408	0.001	0.001	0.000	0.000	0.000	0.000
177	A	168	TYR	0	-0.075	-0.074	32.265	0.001	0.001	0.000	0.000	0.000	0.000
178	A	169	ARG	1	0.943	0.969	24.768	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	170	PRO	0	-0.017	0.011	27.829	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	171	GLU	-1	-0.978	-0.994	27.720	0.068	0.068	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.010	-0.003	41.169	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.011	0.000	40.940	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.010	-0.004	36.580	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.021	0.008	34.514	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.075	0.032	35.349	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.030	-0.010	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.075	0.037	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.774	-0.867	33.768	0.063	0.063	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.879	0.931	37.903	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.948	-0.951	39.629	0.029	0.029	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.010	-0.001	37.703	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.022	0.007	41.070	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.901	-0.949	43.332	0.031	0.031	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.064	-0.025	43.850	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.018	0.007	42.994	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.016	0.014	45.992	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.945	0.963	47.913	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.023	-0.008	46.696	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.036	-0.016	48.422	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	PHE	0	-0.012	-0.005	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.000	0.013	53.661	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.064	-0.020	52.796	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.005	-0.019	49.384	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.904	0.959	53.152	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	207	LYS	1	1.022	1.020	55.936	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)