FMO DATABASE

FMODB ID: 98N22

Calculation Name: 2I6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MWA6

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	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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2539647.220948
FMO2-HF: Nuclear repulsion	2455263.602447
FMO2-HF: Total energy	-84383.618501
FMO2-MP2: Total energy	-84629.079869

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:ALA)

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

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.
-13.278	-6.956	5.53	-5.233	-6.617	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.005

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	ILE	0	-0.004	0.007	2.992	-0.268	1.996	0.023	-1.146	-1.140	0.003
4	A	3	ARG	1	0.807	0.871	3.520	1.760	2.393	0.039	-0.233	-0.439	-0.001
5	A	4	ASN	0	-0.024	-0.013	5.824	0.600	0.600	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.011	0.012	8.194	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.023	-0.012	11.186	0.091	0.091	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.059	0.030	13.221	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.700	-0.810	17.460	-0.209	-0.209	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.014	-0.025	21.031	0.003	0.003	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.008	-0.015	23.601	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.079	0.058	24.108	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.056	-0.028	18.554	0.007	0.007	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.022	-0.019	18.849	0.009	0.009	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.039	-0.012	22.407	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.058	-0.023	26.245	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.019	-0.015	28.086	0.006	0.006	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.022	-0.017	30.569	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.891	0.925	34.255	0.091	0.091	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.843	-0.924	35.986	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.741	-0.811	37.809	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.041	-0.028	37.235	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.004	-0.007	39.300	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.795	0.868	41.718	0.055	0.055	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.775	0.872	40.664	0.061	0.061	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.083	0.014	39.528	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.831	0.925	44.593	0.064	0.064	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.055	-0.015	47.286	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.023	-0.006	45.200	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.018	-0.006	49.151	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.004	0.013	45.239	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.002	-0.008	46.940	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.801	-0.888	47.563	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.048	-0.022	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.825	-0.902	41.690	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.928	-0.962	41.314	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.058	-0.028	41.496	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.009	-0.004	37.235	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.873	-0.919	36.954	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.002	-0.016	33.748	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.042	-0.004	35.751	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.027	0.005	35.982	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.016	-0.013	34.211	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.892	0.936	38.095	0.089	0.089	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.073	0.037	41.261	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.006	-0.002	40.428	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.093	0.031	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.065	0.051	34.236	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.824	-0.871	36.183	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.038	-0.013	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.862	-0.924	31.617	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.016	-0.028	32.202	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.028	0.022	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.774	0.886	35.750	0.104	0.104	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.805	0.900	38.600	0.090	0.090	0.000	0.000	0.000	0.000
56	A	55	SER	0	0.005	-0.028	39.090	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.718	-0.829	39.539	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.807	-0.891	41.117	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.842	-0.874	43.376	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.013	-0.008	40.994	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.791	0.869	43.326	0.065	0.065	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.034	-0.014	45.361	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.832	-0.892	46.253	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.002	0.001	43.547	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.010	-0.009	47.155	0.003	0.003	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.738	0.827	50.289	0.060	0.060	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.114	-0.078	48.787	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.019	-0.008	49.353	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.050	-0.007	52.180	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.802	0.870	52.338	0.049	0.049	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.897	-0.954	51.329	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.047	-0.009	46.886	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.037	-0.003	48.253	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.048	-0.066	38.550	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	GLN	0	0.016	0.002	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.044	0.042	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.026	0.020	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.005	0.008	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.885	-0.937	38.913	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.009	-0.002	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.019	0.004	35.561	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.011	-0.004	35.098	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.033	-0.002	35.684	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	PHE	0	-0.002	-0.012	32.677	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.062	-0.025	30.076	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.870	-0.907	31.954	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.845	-0.905	26.772	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.012	0.000	26.547	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.011	-0.041	22.924	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.017	-0.002	23.048	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.850	-0.917	21.513	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.849	0.933	18.741	0.142	0.142	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.022	0.009	18.087	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.915	-0.960	18.934	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.052	-0.041	11.571	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.008	0.017	14.405	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.822	-0.885	14.587	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.127	-0.082	14.489	0.021	0.021	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.015	0.008	9.013	0.035	0.035	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.828	0.906	10.674	0.133	0.133	0.000	0.000	0.000	0.000
101	A	100	PRO	0	-0.084	-0.042	11.755	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.952	-0.966	6.920	0.426	0.426	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.051	-0.034	3.670	-0.131	0.111	0.004	-0.035	-0.210	0.000
104	A	103	ARG	1	0.836	0.925	8.205	0.696	0.696	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.001	0.007	11.101	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.000	-0.013	13.066	0.054	0.054	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.008	0.004	16.653	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.015	-0.006	19.399	0.010	0.010	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.062	-0.041	21.249	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.007	-0.010	24.323	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.051	0.021	27.663	0.011	0.011	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.072	0.017	29.842	0.007	0.007	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.050	0.006	32.846	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.001	-0.023	34.545	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.027	0.015	29.744	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.003	0.001	28.309	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.838	-0.902	31.279	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.054	-0.018	31.869	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.029	0.027	27.752	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.019	-0.003	27.712	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.013	-0.008	30.631	0.009	0.009	0.000	0.000	0.000	0.000
122	A	121	PRO	0	0.004	-0.008	31.669	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.795	0.866	33.010	0.049	0.049	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.033	0.057	24.774	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.087	0.047	24.488	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.010	-0.016	28.383	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.014	-0.002	25.763	0.004	0.004	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.029	-0.014	28.851	0.003	0.003	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.735	0.838	20.634	0.075	0.075	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.027	0.014	27.223	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.050	0.030	22.955	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.855	-0.953	22.684	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.063	-0.026	21.822	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.029	-0.021	19.052	0.014	0.014	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.005	0.000	16.718	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.838	-0.914	14.188	-0.292	-0.292	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.812	0.889	17.752	0.237	0.237	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.003	0.010	19.670	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.076	-0.067	18.837	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.038	0.015	23.582	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.049	0.003	26.712	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.074	-0.024	28.876	0.005	0.005	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.076	-0.043	28.658	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.028	0.006	24.305	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.031	0.005	29.816	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.750	0.872	28.227	0.188	0.188	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.022	-0.043	28.850	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.770	0.879	22.290	0.260	0.260	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.024	0.007	26.085	0.015	0.015	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.005	0.011	26.672	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.803	-0.905	24.800	-0.270	-0.270	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.886	-0.951	24.882	-0.220	-0.220	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.003	0.002	24.248	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	153	PHE	0	0.033	0.012	19.239	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.017	-0.009	21.031	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.845	-0.911	22.669	-0.206	-0.206	0.000	0.000	0.000	0.000
157	A	156	MET	0	0.025	0.027	17.561	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.037	0.008	17.369	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.057	-0.028	18.929	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.846	-0.877	21.631	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	160	SER	0	0.020	-0.002	16.396	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.004	-0.001	16.231	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.064	-0.015	12.892	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.829	0.901	10.133	1.223	1.223	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.020	0.033	12.273	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.781	-0.895	10.717	-1.094	-1.094	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.794	-0.851	7.528	-2.032	-2.032	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.019	-0.033	8.141	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.010	0.010	8.834	0.028	0.028	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.019	-0.023	10.663	0.088	0.088	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.004	-0.009	12.122	0.017	0.017	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.739	-0.870	16.200	-0.244	-0.244	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.795	-0.896	19.986	-0.204	-0.204	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.038	0.024	22.907	0.018	0.018	0.000	0.000	0.000	0.000
175	A	174	PRO	0	-0.010	-0.024	23.996	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.029	-0.018	24.487	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.020	-0.029	22.781	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.053	0.026	19.164	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.007	-0.005	20.650	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.056	-0.051	22.836	0.009	0.009	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.010	0.015	17.553	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.821	-0.892	16.635	-0.561	-0.561	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.716	0.864	18.940	0.255	0.255	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.044	-0.023	19.846	0.011	0.011	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.021	-0.007	17.132	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.040	-0.035	13.932	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	186	HIS	0	0.008	0.013	9.593	0.191	0.191	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.093	-0.077	12.709	0.029	0.029	0.000	0.000	0.000	0.000
189	A	188	TYR	0	-0.090	-0.078	13.841	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.087	-0.035	15.704	0.015	0.015	0.000	0.000	0.000	0.000
191	A	190	PRO	0	-0.036	-0.004	18.175	0.016	0.016	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.833	-0.932	20.530	-0.133	-0.133	0.000	0.000	0.000	0.000
193	A	192	ASN	0	0.003	-0.008	23.760	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.008	0.005	25.092	0.012	0.012	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.860	-0.899	19.613	-0.185	-0.185	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.056	-0.050	20.061	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	196	TRP	0	0.027	0.004	15.054	0.002	0.002	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.027	0.035	15.323	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.045	-0.019	14.157	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.006	0.008	13.731	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.085	0.042	10.725	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.013	0.007	9.576	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.857	0.936	9.807	0.213	0.213	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.014	0.007	8.782	0.053	0.053	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.014	0.013	5.321	-0.295	-0.295	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.799	0.901	3.888	-0.753	-0.473	0.001	-0.065	-0.217	0.000
207	A	206	GLU	-1	-0.850	-0.893	5.074	-0.564	-0.463	-0.001	-0.017	-0.082	0.000
208	A	207	GLN	0	-0.072	-0.053	2.396	-10.186	-7.384	5.464	-3.737	-4.529	-0.006

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