FMO DATABASE

FMODB ID: 98MM2

Calculation Name: 1XAT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XAT

Chain ID: A

ChEMBL ID:

UniProt ID: P26841

Base Structure: X-ray

Registration Date: 2023-09-22

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2211409.07827
FMO2-HF: Nuclear repulsion	2129379.122916
FMO2-HF: Total energy	-82029.955354
FMO2-MP2: Total energy	-82266.619261

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-8.201	-15.974	28.023	-3.766	-16.483	0.007

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.004

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	5	PHE	0	-0.052	-0.019	2.675	-8.064	-3.201	0.668	-2.359	-3.171	0.021
4	A	6	GLU	-1	-0.790	-0.901	2.768	-8.315	-7.606	2.012	-0.991	-1.730	-0.009
5	A	7	SER	0	-0.030	-0.009	4.939	-0.960	-0.867	-0.001	-0.005	-0.087	0.000
6	A	8	PRO	0	0.019	0.003	5.533	0.815	0.815	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.036	-0.025	6.338	0.753	0.753	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.896	0.954	7.881	0.741	0.741	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.055	0.035	7.750	0.085	0.085	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.802	0.905	7.525	-0.110	-0.110	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.043	0.014	11.335	0.158	0.158	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.023	0.025	13.562	0.145	0.145	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.041	-0.007	15.185	0.078	0.078	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.981	-0.972	14.340	0.321	0.321	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.061	-0.047	10.025	0.579	0.579	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.039	0.002	13.047	0.175	0.175	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.049	-0.027	14.827	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.015	0.006	16.704	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.050	0.014	18.735	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.098	-0.053	21.964	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.025	0.011	16.934	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.876	0.944	20.890	-0.478	-0.478	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.032	0.018	17.335	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.039	0.034	20.662	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.866	0.921	20.764	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.003	-0.025	19.958	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.009	0.014	18.241	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.030	-0.007	12.661	0.039	0.039	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.053	0.035	7.588	-0.284	-0.284	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.006	-0.012	8.254	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.026	0.007	6.251	-0.724	-0.724	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.001	0.010	2.301	0.520	-2.296	11.933	-3.109	-6.008	0.005
33	A	35	TYR	0	-0.021	-0.030	2.511	-3.789	-2.124	0.897	-1.001	-1.561	-0.018
34	A	36	HIS	0	0.012	0.044	4.866	-0.470	-0.439	-0.001	-0.005	-0.025	0.000
35	A	37	GLY	0	-0.008	0.002	2.105	2.212	-1.587	12.440	-5.995	-2.646	0.021
36	A	38	HIS	0	-0.005	0.013	2.791	6.226	-2.293	0.075	9.699	-1.255	-0.013
37	A	39	SER	0	0.011	-0.009	5.635	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.045	-0.025	7.931	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.705	-0.842	11.023	1.214	1.214	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.930	-0.953	10.042	2.496	2.496	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.106	-0.039	11.389	0.063	0.063	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.004	0.016	13.253	-0.261	-0.261	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.932	0.967	14.306	-1.390	-1.390	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.001	-0.018	17.898	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.017	0.025	19.285	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	48	MET	0	-0.014	-0.015	20.141	0.051	0.051	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.029	-0.003	19.476	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.893	-0.961	21.951	0.620	0.620	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.802	0.858	25.240	-0.446	-0.446	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.877	-0.920	27.177	0.401	0.401	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.791	-0.884	29.557	0.378	0.378	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.082	-0.024	25.412	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.794	-0.890	26.807	0.436	0.436	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.822	0.890	24.510	-0.420	-0.420	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.000	0.014	18.093	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.045	-0.032	22.232	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.019	-0.014	17.889	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.036	0.025	21.880	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.006	-0.008	22.055	0.051	0.051	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.020	-0.021	21.607	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.011	0.028	19.158	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.020	-0.008	16.390	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.029	-0.020	13.361	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.010	0.002	12.213	0.113	0.113	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.022	-0.037	7.564	0.374	0.374	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.060	0.016	8.785	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.024	0.008	10.423	-0.244	-0.244	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.033	-0.024	13.096	0.231	0.231	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.008	-0.007	15.541	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.013	-0.010	18.796	0.051	0.051	0.000	0.000	0.000	0.000
71	A	73	MET	0	0.017	0.013	20.671	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.002	0.003	23.086	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.080	0.041	25.802	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.025	-0.020	27.669	0.040	0.040	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.024	-0.010	24.078	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.009	-0.005	28.692	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	HIS	1	0.784	0.903	28.712	-0.439	-0.439	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.881	0.921	33.049	-0.269	-0.269	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.012	-0.003	35.320	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.850	-0.896	37.094	0.250	0.250	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.031	-0.002	38.800	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.006	-0.005	41.084	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.011	-0.001	38.869	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.009	0.013	34.242	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.043	0.018	33.401	0.030	0.030	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.038	0.029	30.900	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.012	-0.008	33.828	0.008	0.008	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.034	-0.019	34.569	0.015	0.015	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.000	-0.013	30.969	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.097	-0.020	32.361	0.025	0.025	0.000	0.000	0.000	0.000
91	A	93	HIS	0	0.000	-0.024	32.087	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.931	-0.951	34.175	0.285	0.285	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.895	-0.951	36.253	0.210	0.210	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.051	0.021	38.687	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.031	-0.010	41.735	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.070	-0.051	37.150	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.043	0.027	40.098	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.042	-0.019	41.825	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.031	0.003	39.276	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.042	0.018	40.627	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.029	0.017	33.972	0.014	0.014	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.045	0.006	36.595	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.018	-0.023	29.123	0.012	0.012	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.076	-0.043	32.665	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.000	0.018	31.054	0.020	0.020	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.043	-0.040	29.093	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.037	-0.001	30.550	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.833	-0.919	27.317	0.464	0.464	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.023	0.007	22.677	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.046	-0.027	24.673	0.021	0.021	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.001	0.001	20.779	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.018	0.010	23.911	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.093	0.016	24.104	0.048	0.048	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.828	-0.916	23.358	0.149	0.149	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.018	0.005	21.526	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	118	TRP	0	-0.043	-0.017	16.933	0.018	0.018	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.007	-0.003	16.689	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.008	0.012	16.136	0.038	0.038	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.032	-0.033	11.753	0.058	0.058	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.849	-0.950	12.525	0.691	0.691	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.044	0.011	14.554	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.034	-0.016	16.873	0.101	0.101	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.001	-0.015	18.201	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.017	-0.010	21.693	0.041	0.041	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.011	-0.019	24.408	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.058	0.047	25.997	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.070	0.007	24.666	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.954	0.962	26.816	-0.286	-0.286	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.001	0.008	23.629	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.034	0.012	26.674	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.074	0.031	27.333	0.017	0.017	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.047	0.048	26.729	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.052	-0.020	25.878	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.006	-0.007	22.354	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.061	-0.028	20.589	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.052	0.025	20.269	0.014	0.014	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.050	-0.003	16.493	0.055	0.055	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.768	0.891	15.578	-0.593	-0.593	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.065	-0.012	19.141	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.014	0.019	21.131	0.060	0.060	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.004	-0.006	22.923	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.003	-0.013	24.990	0.031	0.031	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.034	0.014	27.822	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.886	-0.941	28.572	0.331	0.331	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.056	-0.017	26.442	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.913	-0.970	29.636	0.181	0.181	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.032	-0.003	30.294	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	TYR	0	0.013	-0.009	29.349	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.011	0.026	29.771	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.016	0.011	26.131	0.018	0.018	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.027	0.011	25.144	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.026	0.000	24.347	0.013	0.013	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.024	-0.009	24.278	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	156	ASN	0	0.005	0.029	23.991	0.028	0.028	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.056	0.002	26.464	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.044	-0.011	25.317	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.971	0.977	27.322	-0.194	-0.194	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.004	-0.016	29.668	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.058	-0.022	27.644	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.969	0.975	29.077	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.970	1.001	31.164	-0.141	-0.141	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.738	0.858	26.789	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.018	-0.004	30.787	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.003	0.024	34.642	0.009	0.009	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.818	-0.924	37.514	0.113	0.113	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.006	0.005	39.573	0.005	0.005	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.792	-0.932	36.544	0.061	0.061	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.034	-0.018	34.195	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.049	-0.026	36.348	0.003	0.003	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.005	0.007	38.872	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.027	-0.018	32.096	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.059	-0.053	33.441	0.010	0.010	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.830	-0.874	35.748	0.091	0.091	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.018	0.006	35.009	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.028	0.022	33.129	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.082	0.012	25.637	0.004	0.004	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.013	-0.004	27.591	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.915	-0.973	28.729	0.221	0.221	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.118	-0.027	31.432	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.037	0.023	31.499	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.032	-0.002	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.040	0.017	31.063	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.822	-0.914	33.997	0.039	0.039	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.042	-0.007	28.064	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.957	-0.981	30.579	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.065	-0.035	31.462	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.003	-0.015	33.643	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.030	0.040	26.529	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.016	-0.027	31.088	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.014	0.014	33.235	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.057	-0.003	29.072	0.007	0.007	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.077	-0.024	28.213	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.028	-0.020	29.744	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.011	-0.004	31.796	0.011	0.011	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.874	-0.946	33.622	0.016	0.016	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.006	0.020	33.313	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.001	-0.009	36.841	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.017	0.030	38.671	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.006	-0.018	33.386	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.037	-0.078	37.693	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLN	0	0.001	0.006	40.008	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	HIS	0	-0.013	-0.001	36.976	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.034	-0.018	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.828	0.918	40.189	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.006	0.001	43.682	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.864	0.938	38.226	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.060	-0.023	40.503	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.066	-0.021	43.646	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:3:ASN)