FMO DATABASE

FMODB ID: MN99Z

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	OptHSide
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	-2211624.038712
FMO2-HF: Nuclear repulsion	2129592.81076
FMO2-HF: Total energy	-82031.227952
FMO2-MP2: Total energy	-82267.807406

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.
-37.293	-27.957	18.09	-11.022	-16.404	0.022

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 : 0.034 / q_NPA : 0.013

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	-0.038	-0.008	1.979	-15.480	-11.960	6.461	-4.667	-5.314	0.048
4	A	6	GLU	-1	-0.773	-0.885	3.157	-4.722	-3.213	0.603	-0.659	-1.454	-0.007
5	A	7	SER	0	-0.018	-0.015	5.539	-1.181	-1.181	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.010	0.009	5.817	0.865	0.865	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.052	-0.030	6.600	0.461	0.461	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.890	0.949	8.261	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.065	0.042	7.905	0.543	0.543	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.768	0.867	6.616	-2.017	-2.017	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.059	0.018	10.751	0.066	0.066	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.012	0.024	13.105	0.144	0.144	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.041	-0.002	14.806	0.036	0.036	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.969	-0.970	13.792	0.443	0.443	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.062	-0.051	9.278	0.658	0.658	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.047	-0.005	12.820	0.082	0.082	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.051	-0.032	15.019	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.015	-0.007	16.708	-0.158	-0.158	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.043	0.012	18.738	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.080	-0.035	21.859	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.015	0.006	17.012	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.874	0.946	20.795	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.024	0.013	17.158	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.041	0.035	20.395	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.824	0.897	20.370	-0.195	-0.195	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.002	-0.026	19.403	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.002	0.010	18.041	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.052	-0.022	12.484	0.067	0.067	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.014	0.019	7.763	-0.258	-0.258	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.003	-0.008	8.100	0.443	0.443	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.051	0.019	6.215	-0.951	-0.951	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.014	0.020	2.473	-3.299	-0.395	3.227	-2.017	-4.114	0.006
33	A	35	TYR	0	-0.026	-0.033	2.090	-10.078	-9.920	4.119	-1.909	-2.368	-0.033
34	A	36	HIS	0	-0.004	0.026	4.742	-0.180	-0.122	-0.001	-0.007	-0.049	0.000
35	A	37	GLY	0	-0.038	-0.002	2.311	-2.661	-2.050	3.495	-2.192	-1.914	0.016
36	A	38	HIS	0	-0.006	0.005	3.017	-1.189	-0.613	0.186	0.429	-1.191	-0.008
37	A	39	SER	0	0.044	0.005	5.638	0.416	0.416	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.029	-0.031	7.910	-0.349	-0.349	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.696	-0.840	10.944	0.773	0.773	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.924	-0.950	10.026	1.515	1.515	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.106	-0.040	11.617	0.057	0.057	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.012	0.005	13.460	-0.189	-0.189	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.924	0.965	13.999	-1.011	-1.011	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.001	-0.018	17.899	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.021	0.026	19.274	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	48	MET	0	-0.017	-0.009	20.141	0.019	0.019	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.014	0.009	19.596	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.896	-0.967	21.953	0.361	0.361	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.808	0.868	25.225	-0.278	-0.278	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.874	-0.919	27.179	0.270	0.270	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.777	-0.869	29.560	0.253	0.253	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.062	-0.014	25.278	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.809	-0.891	26.703	0.312	0.312	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.759	0.845	24.546	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.003	0.011	18.186	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.042	-0.028	22.166	0.016	0.016	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.027	-0.021	17.630	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.047	0.032	21.716	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.009	-0.007	21.771	0.057	0.057	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.021	-0.023	21.150	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.027	0.025	18.936	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.006	0.008	16.212	0.049	0.049	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.023	-0.025	13.590	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.019	0.006	12.141	0.188	0.188	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.031	-0.032	7.237	0.342	0.342	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.061	0.030	8.999	-0.417	-0.417	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.018	0.017	10.677	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.028	-0.017	13.357	0.168	0.168	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.018	-0.005	15.456	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.015	-0.014	19.025	0.025	0.025	0.000	0.000	0.000	0.000
71	A	73	MET	0	0.033	0.023	20.750	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.009	0.007	23.187	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.080	0.040	25.804	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.043	-0.040	27.718	0.023	0.023	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.037	-0.012	23.368	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.002	-0.004	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	HIS	1	0.798	0.910	28.510	-0.274	-0.274	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.850	0.914	33.048	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.008	-0.005	35.510	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.832	-0.885	37.227	0.160	0.160	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.027	-0.003	39.204	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.007	-0.002	41.083	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.003	0.001	38.694	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.008	0.009	34.322	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.027	0.012	33.102	0.018	0.018	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.029	0.033	30.607	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.020	-0.016	33.825	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.032	-0.025	34.895	0.008	0.008	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.011	-0.006	30.646	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.097	-0.022	32.357	0.012	0.012	0.000	0.000	0.000	0.000
91	A	93	HIS	0	0.001	-0.024	32.127	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.932	-0.955	33.627	0.148	0.148	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.904	-0.949	35.949	0.113	0.113	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.055	0.023	38.538	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.026	-0.009	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.074	-0.053	37.029	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.043	0.027	40.094	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.040	-0.018	41.821	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.031	0.002	39.314	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.034	0.023	40.624	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.019	-0.003	33.978	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.037	0.014	36.567	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.000	-0.009	28.776	0.008	0.008	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.071	-0.033	32.701	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.005	0.017	31.058	0.013	0.013	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.017	-0.025	29.314	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.034	0.000	30.763	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.813	-0.919	27.392	0.353	0.353	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.052	-0.007	22.954	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.030	-0.017	24.681	0.022	0.022	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.005	-0.003	20.699	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.038	0.019	23.844	0.007	0.007	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.068	0.017	23.919	0.061	0.061	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.781	-0.875	23.115	0.200	0.200	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.003	0.007	21.448	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	118	TRP	0	-0.054	-0.021	16.843	0.025	0.025	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.008	-0.003	16.486	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.019	0.017	16.022	0.060	0.060	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.047	-0.049	11.339	0.037	0.037	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.810	-0.907	11.907	0.295	0.295	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.043	0.011	14.332	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.036	-0.021	17.091	0.078	0.078	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.010	-0.009	18.262	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.013	-0.007	21.943	0.020	0.020	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.024	-0.011	24.709	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.037	0.035	26.256	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.074	0.002	24.921	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.857	0.886	26.910	-0.221	-0.221	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.014	0.004	23.739	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.047	0.019	26.685	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.092	0.034	27.186	0.028	0.028	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.040	0.043	26.600	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.039	-0.009	25.936	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.014	-0.013	22.137	0.019	0.019	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.061	-0.027	20.547	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.056	0.030	20.103	0.020	0.020	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.049	-0.002	16.485	0.058	0.058	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.761	0.868	14.764	-0.336	-0.336	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.066	-0.013	18.798	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.013	0.018	21.050	0.045	0.045	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.003	-0.008	23.054	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.005	-0.009	25.166	0.021	0.021	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.044	0.021	28.109	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.812	-0.877	28.739	0.262	0.262	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.047	-0.022	26.717	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.830	-0.911	29.705	0.162	0.162	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.017	-0.014	30.194	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.039	-0.035	29.255	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.003	0.031	29.700	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.003	0.006	25.734	0.019	0.019	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.027	0.012	24.851	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.043	0.006	24.091	0.014	0.014	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.030	-0.017	23.980	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	156	ASN	0	0.006	0.034	24.037	0.024	0.024	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.064	0.004	26.158	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.045	-0.011	25.132	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.937	0.963	27.093	-0.152	-0.152	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.003	-0.012	29.427	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.054	-0.022	27.110	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.972	0.981	29.589	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.899	0.950	31.046	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.698	0.829	26.449	-0.213	-0.213	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.014	-0.007	30.609	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.017	-0.025	34.644	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.829	-0.934	37.503	0.118	0.118	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.005	0.010	39.539	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.782	-0.884	36.700	0.093	0.093	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.028	-0.012	34.008	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.028	-0.015	36.358	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.005	-0.001	38.933	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.004	-0.009	32.078	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.080	-0.056	33.220	0.010	0.010	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.815	-0.859	35.504	0.106	0.106	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.045	-0.004	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.029	0.015	32.875	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.079	0.027	25.271	0.008	0.008	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.026	-0.003	27.196	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.875	-0.949	28.320	0.248	0.248	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.074	-0.017	31.023	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.047	0.024	31.005	0.015	0.015	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.037	0.001	27.096	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.036	0.016	30.505	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.832	-0.920	33.563	0.096	0.096	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.042	-0.010	27.830	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.963	-0.982	30.500	0.082	0.082	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.051	-0.028	31.372	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.009	-0.013	33.601	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.041	0.036	26.199	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.002	-0.013	31.360	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.003	-0.006	33.525	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.040	-0.002	29.202	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.076	-0.028	28.775	0.011	0.011	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.044	-0.022	29.972	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.021	0.003	31.956	0.011	0.011	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.889	-0.948	33.755	0.061	0.061	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.015	0.018	33.163	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.004	0.000	36.964	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.016	0.023	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.014	-0.009	33.681	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.047	-0.087	37.878	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.002	0.002	40.058	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	HIS	0	-0.009	0.002	37.167	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.030	-0.018	38.234	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.816	0.906	40.056	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.026	-0.006	43.567	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.883	0.946	38.220	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.052	-0.015	39.963	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.066	-0.021	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)