FMO DATABASE

FMODB ID: 76MMK

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2214584.783385
FMO2-HF: Nuclear repulsion	2132552.952289
FMO2-HF: Total energy	-82031.831096
FMO2-MP2: Total energy	-82268.373022

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.
-35.801	-27.63	20.474	-12.381	-16.263	-0.002

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 : 0.014 / 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	5	PHE	0	-0.054	-0.007	2.019	-14.157	-10.615	6.016	-4.436	-5.122	0.045
4	A	6	GLU	-1	-0.782	-0.891	2.755	-5.569	-3.968	1.298	-0.947	-1.952	-0.011
5	A	7	SER	0	-0.018	-0.026	5.163	-0.830	-0.774	-0.001	-0.002	-0.053	0.000
6	A	8	PRO	0	0.023	0.020	6.050	0.895	0.895	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.028	-0.019	6.787	0.423	0.423	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.865	0.943	8.413	-0.577	-0.577	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.078	0.038	8.029	0.588	0.588	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.754	0.856	6.513	-1.901	-1.901	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.059	0.024	10.704	0.098	0.098	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.007	0.006	12.805	0.161	0.161	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.017	-0.002	14.432	0.030	0.030	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.944	-0.957	13.251	0.422	0.422	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.032	-0.041	9.044	0.665	0.665	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.043	0.003	12.218	0.082	0.082	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.052	-0.032	14.868	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.018	-0.019	16.536	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.018	0.007	18.455	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.048	-0.012	21.661	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.013	-0.003	16.491	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.857	0.924	20.463	-0.367	-0.367	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.019	0.001	17.176	0.015	0.015	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.026	0.030	20.438	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.805	0.882	20.327	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.002	-0.027	19.172	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.013	0.013	17.709	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.065	-0.030	12.295	0.064	0.064	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.008	0.025	7.513	-0.236	-0.236	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.012	-0.006	7.599	0.412	0.412	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.034	0.009	5.630	-1.060	-1.060	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.006	0.009	2.255	-2.562	0.370	2.570	-1.997	-3.505	0.008
33	A	35	TYR	0	-0.007	-0.020	1.922	-12.202	-14.404	7.644	-2.739	-2.704	-0.043
34	A	36	HIS	0	0.007	0.024	4.515	-0.178	-0.098	-0.001	-0.008	-0.071	0.000
35	A	37	GLY	0	-0.022	0.020	2.508	-2.516	-1.729	2.365	-1.729	-1.422	0.012
36	A	38	HIS	0	-0.028	-0.024	2.805	0.191	1.566	0.583	-0.523	-1.434	-0.013
37	A	39	SER	0	0.045	0.016	5.546	1.201	1.201	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.048	-0.014	7.661	-0.287	-0.287	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.707	-0.847	10.818	0.654	0.654	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.896	-0.945	9.488	1.480	1.480	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.089	-0.036	11.504	0.036	0.036	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.005	0.011	13.373	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.922	0.964	12.810	-1.078	-1.078	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.000	-0.018	17.522	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.016	0.014	19.032	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	48	MET	0	0.019	0.015	19.882	0.019	0.019	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.000	0.014	19.255	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.896	-0.961	21.652	0.316	0.316	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.783	0.853	24.837	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.863	-0.926	26.909	0.237	0.237	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.800	-0.858	29.523	0.233	0.233	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.017	0.006	25.136	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.761	-0.885	26.356	0.291	0.291	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.752	0.856	24.356	-0.276	-0.276	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.018	-0.006	17.938	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.048	-0.031	22.261	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.003	-0.005	17.414	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.050	0.040	21.491	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.032	0.003	21.401	0.056	0.056	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.027	-0.023	20.859	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.049	0.010	18.830	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.011	0.008	16.121	0.069	0.069	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.011	0.006	13.034	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.011	0.001	11.490	0.192	0.192	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.010	-0.036	6.612	0.319	0.319	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.081	0.038	8.800	-0.465	-0.465	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.041	-0.001	10.205	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.038	-0.015	13.085	0.171	0.171	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.021	-0.008	15.244	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.020	-0.015	18.804	0.030	0.030	0.000	0.000	0.000	0.000
71	A	73	MET	0	0.019	0.017	20.547	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.007	0.006	22.981	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.072	0.031	25.653	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.026	-0.023	27.626	0.021	0.021	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.055	-0.028	22.907	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.009	-0.003	28.315	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	HIS	1	0.815	0.914	27.905	-0.250	-0.250	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.824	0.897	32.738	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.013	0.002	35.518	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.816	-0.886	37.281	0.143	0.143	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.030	-0.006	38.940	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.001	-0.008	40.969	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.001	-0.006	38.173	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.018	0.024	33.796	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.011	0.010	32.773	0.017	0.017	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.023	0.026	30.319	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.018	-0.019	33.511	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.012	-0.008	34.712	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.008	-0.005	30.321	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.070	-0.017	31.749	0.011	0.011	0.000	0.000	0.000	0.000
91	A	93	HIS	0	0.026	-0.014	32.090	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.944	-0.956	33.075	0.124	0.124	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.901	-0.930	35.607	0.093	0.093	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.020	-0.007	38.589	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.038	-0.017	41.797	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.036	-0.037	36.795	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.016	0.019	40.184	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.017	-0.002	41.337	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.046	-0.015	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.013	0.004	40.153	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.002	0.000	33.920	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.069	0.029	35.837	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.048	-0.024	28.365	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.048	-0.025	32.654	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.022	0.019	30.641	0.013	0.013	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.050	-0.037	28.876	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.029	-0.008	30.139	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.809	-0.908	27.190	0.328	0.328	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.034	-0.001	23.027	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.021	-0.012	24.046	0.028	0.028	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.021	-0.006	20.373	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.061	0.024	23.577	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.038	0.014	23.693	0.064	0.064	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.759	-0.842	23.149	0.202	0.202	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.025	0.004	21.214	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	118	TRP	0	-0.068	-0.028	16.673	0.020	0.020	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.017	0.001	16.180	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.021	0.014	15.672	0.070	0.070	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.045	-0.049	10.811	0.020	0.020	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.797	-0.887	11.800	0.245	0.245	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.039	0.005	13.992	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.024	-0.015	16.696	0.080	0.080	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.005	-0.006	18.044	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.002	0.001	21.724	0.017	0.017	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.036	0.012	24.580	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.007	0.016	26.042	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.078	-0.012	24.680	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.841	0.875	26.402	-0.207	-0.207	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.024	-0.008	23.882	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.037	0.010	26.656	0.012	0.012	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.068	0.022	26.960	0.031	0.031	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.042	0.023	26.121	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.023	0.009	25.663	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.025	-0.017	21.940	0.024	0.024	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.011	0.002	20.425	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.037	0.013	19.735	0.031	0.031	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.030	-0.011	15.982	0.057	0.057	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.759	0.860	14.048	-0.326	-0.326	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.054	-0.002	18.208	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.011	0.016	20.734	0.044	0.044	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.028	-0.001	22.505	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.006	-0.010	24.696	0.019	0.019	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.026	0.014	27.703	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.791	-0.858	28.197	0.254	0.254	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.052	-0.026	26.653	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.827	-0.911	29.593	0.161	0.161	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.024	-0.003	29.817	0.012	0.012	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.059	-0.046	28.908	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.015	0.012	29.620	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.000	0.001	25.589	0.018	0.018	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.022	0.004	24.929	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.045	0.016	23.916	0.021	0.021	0.000	0.000	0.000	0.000
153	A	155	GLY	0	-0.022	-0.004	23.695	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	156	ASN	0	0.025	0.015	23.582	0.028	0.028	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.079	0.018	25.789	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.069	-0.010	24.524	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.905	0.948	26.534	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.019	-0.013	28.756	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.059	-0.016	27.050	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.892	0.945	30.413	-0.128	-0.128	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.883	0.941	31.072	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.761	0.858	26.352	-0.221	-0.221	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.006	-0.003	30.485	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.013	-0.029	34.471	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.815	-0.928	37.378	0.122	0.122	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.017	0.020	38.921	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.803	-0.881	36.431	0.098	0.098	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.002	-0.006	33.662	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.046	-0.013	35.909	0.003	0.003	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.011	0.000	38.481	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.008	-0.015	31.786	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.070	-0.043	33.011	0.010	0.010	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.829	-0.869	35.327	0.105	0.105	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.032	0.000	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.014	0.005	32.756	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.048	0.005	25.291	0.008	0.008	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.002	0.007	26.828	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.853	-0.935	27.783	0.252	0.252	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.040	-0.006	30.485	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.049	0.020	30.805	0.016	0.016	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.024	0.013	27.002	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.068	0.024	30.306	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.885	-0.945	33.433	0.098	0.098	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.003	-0.005	27.709	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.971	-0.986	30.492	0.092	0.092	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.031	-0.022	31.327	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.009	0.009	33.055	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.024	0.026	25.720	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.001	-0.018	31.123	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.008	0.006	33.573	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.009	0.016	29.026	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.097	-0.031	28.747	0.010	0.010	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.059	-0.045	29.786	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.026	0.005	31.589	0.011	0.011	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.880	-0.928	33.638	0.070	0.070	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.013	0.002	32.955	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.004	0.002	36.868	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.011	0.009	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.002	-0.004	33.235	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.055	-0.066	37.500	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	GLN	0	0.005	-0.006	39.593	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	HIS	0	-0.016	0.005	36.714	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.009	-0.004	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.796	0.896	39.584	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.040	-0.013	43.266	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.850	0.924	37.017	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.039	-0.009	39.899	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.048	-0.008	42.963	-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)