FMO DATABASE

FMODB ID: 6YVMZ

Calculation Name: 2XBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XBG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DI95

Base Structure: X-ray

Registration Date: 2023-09-23

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4529936.809271
FMO2-HF: Nuclear repulsion	4410585.062449
FMO2-HF: Total energy	-119351.746822
FMO2-MP2: Total energy	-119702.358889

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:38:ALA)

Summations of interaction energy for fragment #1(A:38: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.
-5.866	-3.216	0.062	-1.305	-1.408	0.002

Interaction energy analysis for fragmet #1(A:38:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.006

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	40	PRO	0	0.014	0.001	3.450	-2.255	0.025	0.065	-1.283	-1.063	0.002
4	A	41	ALA	0	-0.007	-0.004	5.865	0.448	0.448	0.000	0.000	0.000	0.000
5	A	42	LEU	0	-0.044	-0.019	7.360	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	43	ASP	-1	-0.871	-0.933	10.942	-0.595	-0.595	0.000	0.000	0.000	0.000
7	A	44	TYR	0	-0.046	-0.032	13.759	0.060	0.060	0.000	0.000	0.000	0.000
8	A	45	ASN	0	-0.007	-0.004	14.528	0.002	0.002	0.000	0.000	0.000	0.000
9	A	46	PRO	0	-0.013	0.006	16.002	0.026	0.026	0.000	0.000	0.000	0.000
10	A	47	TRP	0	-0.039	-0.036	16.139	0.046	0.046	0.000	0.000	0.000	0.000
11	A	48	GLU	-1	-0.799	-0.864	19.480	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	49	ALA	0	-0.017	-0.022	20.390	0.010	0.010	0.000	0.000	0.000	0.000
13	A	50	ILE	0	-0.016	-0.003	22.300	0.003	0.003	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.083	-0.035	25.998	0.011	0.011	0.000	0.000	0.000	0.000
15	A	52	LEU	0	0.034	0.011	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	53	PRO	0	0.011	0.006	30.861	0.007	0.007	0.000	0.000	0.000	0.000
17	A	54	THR	0	-0.020	-0.022	31.829	0.003	0.003	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.015	0.004	31.177	0.000	0.000	0.000	0.000	0.000	0.000
19	A	56	ALA	0	-0.027	0.001	31.189	0.009	0.009	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.039	-0.042	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	58	ILE	0	0.027	0.030	27.834	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	59	LEU	0	-0.076	-0.033	27.907	0.005	0.005	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.804	-0.895	29.501	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	61	MET	0	-0.014	0.002	28.410	0.001	0.001	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.005	-0.005	31.754	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	63	PHE	0	-0.015	0.000	31.015	0.002	0.002	0.000	0.000	0.000	0.000
27	A	64	ILE	0	-0.066	-0.002	35.619	0.000	0.000	0.000	0.000	0.000	0.000
28	A	65	ASP	-1	-0.843	-0.934	38.223	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.912	0.938	34.708	0.075	0.075	0.000	0.000	0.000	0.000
30	A	67	HIS	0	0.007	0.020	34.583	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	68	HIS	0	-0.016	-0.001	36.923	0.001	0.001	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.023	0.009	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	70	TRP	0	0.001	-0.013	35.411	0.005	0.005	0.000	0.000	0.000	0.000
34	A	71	LEU	0	-0.023	-0.005	30.496	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	72	VAL	0	0.019	0.010	32.961	0.003	0.003	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.060	0.010	32.308	0.000	0.000	0.000	0.000	0.000	0.000
37	A	74	VAL	0	-0.041	-0.019	31.765	0.001	0.001	0.000	0.000	0.000	0.000
38	A	75	ASN	0	-0.028	-0.012	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.035	0.022	37.723	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.039	-0.014	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	78	LEU	0	0.013	0.007	36.469	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	79	MET	0	-0.067	-0.024	33.994	0.000	0.000	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.715	-0.820	36.747	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	81	THR	0	0.006	-0.007	33.809	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	82	ARG	1	0.908	0.929	36.804	0.032	0.032	0.000	0.000	0.000	0.000
46	A	83	ASP	-1	-0.784	-0.852	34.259	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.015	0.016	33.284	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	85	GLY	0	0.014	-0.002	31.179	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	86	GLN	0	-0.079	-0.052	29.953	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	87	THR	0	-0.062	-0.045	31.002	0.006	0.006	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.012	-0.012	30.153	0.000	0.000	0.000	0.000	0.000	0.000
52	A	89	GLU	-1	-0.857	-0.909	34.855	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.010	-0.008	37.802	0.000	0.000	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.756	0.842	39.064	0.018	0.018	0.000	0.000	0.000	0.000
55	A	92	THR	0	0.008	0.004	41.888	0.000	0.000	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.010	0.009	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	94	VAL	0	-0.027	-0.017	45.813	0.002	0.002	0.000	0.000	0.000	0.000
58	A	95	LEU	0	-0.021	-0.016	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.932	-0.956	48.548	0.012	0.012	0.000	0.000	0.000	0.000
60	A	97	HIS	0	-0.026	-0.007	45.640	0.003	0.003	0.000	0.000	0.000	0.000
61	A	98	SER	0	0.006	-0.011	42.187	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.880	-0.947	40.270	0.027	0.027	0.000	0.000	0.000	0.000
63	A	100	TYR	0	-0.015	-0.013	38.941	0.002	0.002	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.931	0.971	31.198	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	102	PHE	0	0.014	0.013	36.572	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	ASN	0	-0.030	-0.037	33.680	0.001	0.001	0.000	0.000	0.000	0.000
67	A	104	SER	0	-0.041	-0.028	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	105	VAL	0	0.000	-0.004	34.112	0.002	0.002	0.000	0.000	0.000	0.000
69	A	106	SER	0	0.017	0.033	35.182	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	107	PHE	0	0.020	0.018	37.502	0.003	0.003	0.000	0.000	0.000	0.000
71	A	108	GLN	0	-0.059	-0.032	38.798	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.047	0.032	41.201	0.002	0.002	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.034	-0.003	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	111	GLU	-1	-0.801	-0.872	44.747	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	112	GLY	0	0.010	-0.005	41.836	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	113	TRP	0	-0.059	-0.047	41.049	0.004	0.004	0.000	0.000	0.000	0.000
77	A	114	ILE	0	0.019	0.013	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.032	-0.018	38.004	0.001	0.001	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.017	-0.009	38.149	0.000	0.000	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.880	-0.901	36.540	0.032	0.032	0.000	0.000	0.000	0.000
81	A	118	PRO	0	0.063	0.015	39.418	0.002	0.002	0.000	0.000	0.000	0.000
82	A	119	PRO	0	-0.044	-0.028	42.539	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	120	ILE	0	-0.009	0.032	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	121	MET	0	-0.007	-0.006	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.017	0.001	42.134	0.001	0.001	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.047	-0.041	43.981	0.000	0.000	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.052	0.017	44.077	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.002	-0.013	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.785	-0.860	47.752	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.039	0.022	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.008	-0.010	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	129	GLN	0	-0.104	-0.050	44.472	0.001	0.001	0.000	0.000	0.000	0.000
93	A	130	SER	0	-0.074	-0.059	47.035	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	TRP	0	0.016	0.011	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	132	SER	0	-0.039	-0.015	47.642	0.002	0.002	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.002	-0.003	47.341	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ILE	0	-0.013	0.003	47.081	0.000	0.000	0.000	0.000	0.000	0.000
98	A	135	PRO	0	-0.008	-0.012	48.602	0.001	0.001	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.009	0.005	45.013	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.782	-0.866	49.574	0.009	0.009	0.000	0.000	0.000	0.000
101	A	138	PRO	0	0.018	-0.001	49.698	0.001	0.001	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.801	0.872	50.126	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.043	-0.004	43.635	0.000	0.000	0.000	0.000	0.000	0.000
104	A	141	PRO	0	0.021	0.003	44.870	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	-0.014	0.005	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	SER	0	-0.048	-0.060	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	PRO	0	0.038	0.012	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	145	ARG	1	0.824	0.915	29.493	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	146	LEU	0	0.016	0.005	32.910	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	ILE	0	-0.012	-0.008	36.148	0.002	0.002	0.000	0.000	0.000	0.000
111	A	148	LYS	1	0.907	0.945	35.992	0.038	0.038	0.000	0.000	0.000	0.000
112	A	149	ALA	0	-0.002	0.006	38.886	0.001	0.001	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.036	-0.031	40.828	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	151	GLY	0	0.048	0.037	43.230	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.038	-0.030	45.638	0.001	0.001	0.000	0.000	0.000	0.000
116	A	153	GLY	0	0.031	0.019	48.678	0.001	0.001	0.000	0.000	0.000	0.000
117	A	154	SER	0	-0.040	-0.018	47.058	0.003	0.003	0.000	0.000	0.000	0.000
118	A	155	ALA	0	0.002	0.007	43.094	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.766	-0.839	39.192	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	157	MET	0	0.004	-0.002	40.430	0.000	0.000	0.000	0.000	0.000	0.000
121	A	158	ILE	0	0.000	0.012	36.319	0.001	0.001	0.000	0.000	0.000	0.000
122	A	159	THR	0	0.025	0.012	38.362	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	ASN	0	0.018	-0.003	35.896	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.039	-0.026	36.001	0.003	0.003	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.060	0.011	37.617	0.000	0.000	0.000	0.000	0.000	0.000
126	A	163	ALA	0	0.008	0.033	38.336	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	ILE	0	0.020	0.018	39.030	0.000	0.000	0.000	0.000	0.000	0.000
128	A	165	TYR	0	0.011	-0.004	42.253	0.000	0.000	0.000	0.000	0.000	0.000
129	A	166	ARG	1	0.925	0.955	43.934	0.013	0.013	0.000	0.000	0.000	0.000
130	A	167	THR	0	0.008	0.000	46.405	0.001	0.001	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.927	0.937	48.216	0.019	0.019	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.795	-0.871	50.797	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	170	SER	0	0.019	-0.009	49.501	0.001	0.001	0.000	0.000	0.000	0.000
134	A	171	GLY	0	0.010	0.014	49.314	0.001	0.001	0.000	0.000	0.000	0.000
135	A	172	LYS	1	0.840	0.929	50.045	0.012	0.012	0.000	0.000	0.000	0.000
136	A	173	ASN	0	-0.066	-0.037	53.126	0.002	0.002	0.000	0.000	0.000	0.000
137	A	174	TRP	0	0.004	-0.003	45.166	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.011	0.009	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	176	ALA	0	0.012	0.003	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.078	-0.043	43.432	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	178	VAL	0	0.028	0.025	41.879	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	GLN	0	-0.008	-0.006	44.175	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.932	-0.961	44.367	0.011	0.011	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.029	-0.014	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.015	0.017	35.525	0.002	0.002	0.000	0.000	0.000	0.000
146	A	183	GLY	0	-0.010	0.008	38.008	0.004	0.004	0.000	0.000	0.000	0.000
147	A	184	VAL	0	-0.032	-0.028	33.203	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	185	MET	0	0.014	0.049	32.024	0.003	0.003	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.777	0.888	24.759	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.046	-0.043	24.350	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.006	0.000	28.255	0.001	0.001	0.000	0.000	0.000	0.000
152	A	189	ASN	0	-0.019	-0.003	25.705	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.848	0.925	29.857	0.044	0.044	0.000	0.000	0.000	0.000
154	A	191	SER	0	0.036	0.029	30.778	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.011	-0.021	30.753	0.004	0.004	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.001	0.006	33.674	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	GLY	0	-0.029	-0.031	35.817	0.004	0.004	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.871	-0.934	33.771	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	196	TYR	0	-0.083	-0.073	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.028	0.019	28.836	0.003	0.003	0.000	0.000	0.000	0.000
161	A	198	ALA	0	0.016	0.006	31.027	0.002	0.002	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.031	-0.010	26.217	0.002	0.002	0.000	0.000	0.000	0.000
163	A	200	SER	0	0.043	0.006	29.561	0.008	0.008	0.000	0.000	0.000	0.000
164	A	201	SER	0	0.064	0.014	29.808	0.007	0.007	0.000	0.000	0.000	0.000
165	A	202	ARG	1	0.896	0.942	29.637	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.050	0.039	26.641	0.008	0.008	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.078	-0.044	26.928	0.005	0.005	0.000	0.000	0.000	0.000
168	A	205	PHE	0	0.011	0.025	29.529	0.001	0.001	0.000	0.000	0.000	0.000
169	A	206	TYR	0	0.105	0.058	29.136	0.008	0.008	0.000	0.000	0.000	0.000
170	A	207	SER	0	-0.042	-0.027	31.235	0.002	0.002	0.000	0.000	0.000	0.000
171	A	208	THR	0	0.064	0.041	33.043	0.001	0.001	0.000	0.000	0.000	0.000
172	A	209	TRP	0	0.015	-0.003	35.373	0.003	0.003	0.000	0.000	0.000	0.000
173	A	210	GLU	-1	-0.863	-0.926	37.597	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	211	PRO	0	-0.046	-0.034	39.922	0.003	0.003	0.000	0.000	0.000	0.000
175	A	212	GLY	0	0.023	0.019	43.346	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	213	GLN	0	-0.048	-0.019	40.248	0.002	0.002	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.009	-0.008	44.442	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.007	-0.014	43.767	0.003	0.003	0.000	0.000	0.000	0.000
179	A	216	TRP	0	-0.036	-0.031	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.792	-0.874	37.592	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	218	PRO	0	-0.035	-0.018	36.209	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	219	HIS	1	0.808	0.881	32.435	0.019	0.019	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.010	-0.012	32.212	0.008	0.008	0.000	0.000	0.000	0.000
184	A	221	ARG	1	0.818	0.900	25.831	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	222	THR	0	0.057	0.027	25.519	0.009	0.009	0.000	0.000	0.000	0.000
186	A	223	THR	0	0.001	0.004	22.246	0.001	0.001	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.030	0.005	22.567	0.006	0.006	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.859	0.917	14.945	-0.215	-0.215	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.863	0.948	22.355	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	227	LEU	0	0.063	0.035	22.206	0.011	0.011	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.016	-0.009	20.477	0.000	0.000	0.000	0.000	0.000	0.000
192	A	229	ASN	0	0.006	-0.023	21.716	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	230	MET	0	-0.031	-0.012	22.902	0.003	0.003	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.050	0.031	25.068	0.007	0.007	0.000	0.000	0.000	0.000
195	A	232	PHE	0	0.002	0.015	26.359	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	233	THR	0	-0.043	-0.048	23.404	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	234	PRO	0	-0.014	-0.013	24.713	0.010	0.010	0.000	0.000	0.000	0.000
198	A	235	ASP	-1	-0.825	-0.865	26.606	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	236	GLY	0	-0.006	-0.001	29.232	0.006	0.006	0.000	0.000	0.000	0.000
200	A	237	ARG	1	0.850	0.933	23.763	0.161	0.161	0.000	0.000	0.000	0.000
201	A	238	LEU	0	0.016	0.018	27.260	0.000	0.000	0.000	0.000	0.000	0.000
202	A	239	TRP	0	0.003	0.013	21.616	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	240	MET	0	-0.052	-0.034	21.083	0.026	0.026	0.000	0.000	0.000	0.000
204	A	241	ILE	0	0.021	0.030	17.098	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.014	-0.019	17.946	0.015	0.015	0.000	0.000	0.000	0.000
206	A	243	ASN	0	-0.024	-0.023	17.543	0.006	0.006	0.000	0.000	0.000	0.000
207	A	244	GLY	0	0.026	0.013	15.375	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.013	0.027	12.260	0.035	0.035	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.818	0.885	12.203	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	247	ILE	0	0.017	0.017	14.784	0.021	0.021	0.000	0.000	0.000	0.000
211	A	248	ALA	0	-0.010	-0.008	17.098	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	249	PHE	0	0.057	0.012	17.933	0.003	0.003	0.000	0.000	0.000	0.000
213	A	250	SER	0	0.026	0.021	22.835	0.002	0.002	0.000	0.000	0.000	0.000
214	A	251	ASP	-1	-0.839	-0.925	26.160	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	252	PRO	0	-0.038	-0.038	27.698	0.004	0.004	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.922	-0.962	30.300	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	254	ASN	0	-0.023	-0.013	32.084	0.011	0.011	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.010	-0.012	30.633	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.835	-0.882	30.457	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	257	ASN	0	-0.078	-0.029	29.090	0.014	0.014	0.000	0.000	0.000	0.000
221	A	258	TRP	0	-0.046	-0.034	23.557	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	259	GLY	0	0.047	0.040	22.582	0.003	0.003	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.980	-0.994	17.712	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	261	LEU	0	-0.029	-0.018	17.322	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	262	LEU	0	0.080	0.068	13.710	0.016	0.016	0.000	0.000	0.000	0.000
226	A	263	SER	0	-0.016	-0.023	9.517	0.092	0.092	0.000	0.000	0.000	0.000
227	A	264	PRO	0	0.007	0.030	9.422	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	265	LEU	0	0.030	0.004	5.368	-0.213	-0.213	0.000	0.000	0.000	0.000
229	A	266	ARG	1	0.917	0.956	4.912	1.676	1.797	-0.001	-0.004	-0.116	0.000
230	A	267	ARG	1	0.964	0.990	4.179	-2.333	-2.198	-0.001	-0.013	-0.121	0.000
231	A	268	ASN	0	0.012	0.004	6.993	-0.265	-0.265	0.000	0.000	0.000	0.000
232	A	269	SER	0	-0.025	-0.019	9.261	0.179	0.179	0.000	0.000	0.000	0.000
233	A	270	VAL	0	0.039	0.012	11.210	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	271	GLY	0	-0.041	-0.025	13.461	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	272	PHE	0	0.002	0.009	10.300	0.028	0.028	0.000	0.000	0.000	0.000
236	A	273	LEU	0	-0.079	-0.036	15.539	0.017	0.017	0.000	0.000	0.000	0.000
237	A	274	ASP	-1	-0.773	-0.890	18.153	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	275	LEU	0	-0.022	-0.001	17.760	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.030	0.030	19.415	0.012	0.012	0.000	0.000	0.000	0.000
240	A	277	TYR	0	-0.005	-0.024	19.899	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	278	ARG	1	0.794	0.897	21.022	0.271	0.271	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.005	-0.016	22.616	0.011	0.011	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.018	-0.010	23.196	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	281	ASN	0	0.024	0.014	21.240	0.003	0.003	0.000	0.000	0.000	0.000
245	A	282	GLU	-1	-0.824	-0.853	18.099	-0.350	-0.350	0.000	0.000	0.000	0.000
246	A	283	VAL	0	-0.020	-0.005	16.697	0.044	0.044	0.000	0.000	0.000	0.000
247	A	284	TRP	0	0.021	-0.007	14.103	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.013	-0.011	12.574	0.037	0.037	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.046	0.038	13.570	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.051	0.000	13.980	0.022	0.022	0.000	0.000	0.000	0.000
251	A	288	GLY	0	0.003	-0.001	14.984	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	289	ALA	0	-0.048	-0.044	13.983	0.023	0.023	0.000	0.000	0.000	0.000
253	A	290	GLY	0	0.066	0.044	13.451	0.046	0.046	0.000	0.000	0.000	0.000
254	A	291	ALA	0	-0.083	-0.037	10.734	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	292	LEU	0	0.025	0.008	10.831	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	293	LEU	0	-0.074	-0.033	7.516	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	294	CYS	0	0.053	0.038	10.997	0.079	0.079	0.000	0.000	0.000	0.000
258	A	295	SER	0	-0.010	-0.013	11.864	-0.121	-0.121	0.000	0.000	0.000	0.000
259	A	296	GLN	0	0.049	0.008	14.387	0.029	0.029	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.777	-0.857	15.440	-0.573	-0.573	0.000	0.000	0.000	0.000
261	A	298	GLY	0	0.059	0.029	18.422	0.028	0.028	0.000	0.000	0.000	0.000
262	A	299	GLY	0	-0.012	-0.005	16.129	0.048	0.048	0.000	0.000	0.000	0.000
263	A	300	GLN	0	-0.084	-0.039	15.761	0.030	0.030	0.000	0.000	0.000	0.000
264	A	301	THR	0	-0.142	-0.103	11.358	-0.125	-0.125	0.000	0.000	0.000	0.000
265	A	302	TRP	0	0.007	-0.016	9.567	0.124	0.124	0.000	0.000	0.000	0.000
266	A	303	GLN	0	0.011	0.009	7.614	-0.316	-0.316	0.000	0.000	0.000	0.000
267	A	304	GLN	0	0.008	-0.008	4.441	0.340	0.454	-0.001	-0.005	-0.108	0.000
268	A	305	ASP	-1	-0.738	-0.881	7.613	-0.421	-0.421	0.000	0.000	0.000	0.000
269	A	306	VAL	0	-0.069	-0.057	6.887	0.120	0.120	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.802	-0.886	9.536	-0.142	-0.142	0.000	0.000	0.000	0.000
271	A	308	VAL	0	0.007	-0.001	13.061	0.075	0.075	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.816	0.931	6.262	-0.155	-0.155	0.000	0.000	0.000	0.000
273	A	310	LYS	1	0.879	0.926	12.357	-0.265	-0.265	0.000	0.000	0.000	0.000
274	A	311	VAL	0	0.067	0.056	15.615	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	312	PRO	0	-0.056	-0.018	17.609	0.026	0.026	0.000	0.000	0.000	0.000
276	A	313	SER	0	-0.023	-0.033	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	314	ASN	0	-0.065	-0.024	17.752	0.035	0.035	0.000	0.000	0.000	0.000
278	A	315	PHE	0	0.017	0.028	14.831	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	316	TYR	0	-0.007	-0.024	18.724	0.010	0.010	0.000	0.000	0.000	0.000
280	A	317	LYS	1	0.862	0.925	21.538	0.020	0.020	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.017	-0.003	17.846	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.011	-0.008	22.301	0.001	0.001	0.000	0.000	0.000	0.000
283	A	320	PHE	0	0.041	0.010	20.620	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	321	PHE	0	-0.036	-0.022	26.039	0.009	0.009	0.000	0.000	0.000	0.000
285	A	322	SER	0	-0.030	-0.042	28.494	0.004	0.004	0.000	0.000	0.000	0.000
286	A	323	PRO	0	0.003	-0.010	26.118	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.910	-0.914	25.464	-0.145	-0.145	0.000	0.000	0.000	0.000
288	A	325	GLN	0	-0.014	0.004	27.048	0.002	0.002	0.000	0.000	0.000	0.000
289	A	326	GLY	0	0.038	0.004	24.830	0.001	0.001	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.019	-0.006	23.973	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.020	-0.001	18.052	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	329	LEU	0	0.014	0.018	22.010	0.009	0.009	0.000	0.000	0.000	0.000
293	A	330	GLY	0	0.055	0.019	22.104	0.007	0.007	0.000	0.000	0.000	0.000
294	A	331	GLN	0	-0.043	-0.033	21.745	0.008	0.008	0.000	0.000	0.000	0.000
295	A	332	LYS	1	0.947	0.963	24.881	-0.098	-0.098	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.078	0.057	28.084	0.000	0.000	0.000	0.000	0.000	0.000
297	A	334	ILE	0	-0.028	-0.003	22.030	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.045	-0.014	23.536	0.004	0.004	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.019	-0.005	17.681	0.002	0.002	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.848	0.898	22.173	0.091	0.091	0.000	0.000	0.000	0.000
301	A	338	TYR	0	-0.012	-0.010	19.915	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	339	VAL	0	-0.014	-0.006	22.464	0.015	0.015	0.000	0.000	0.000	0.000
303	A	340	THR	0	0.023	0.000	22.739	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	341	ASP	-1	-0.812	-0.863	21.778	-0.237	-0.237	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.013	-0.022	23.837	0.007	0.007	0.000	0.000	0.000	0.000
306	A	343	THR	0	-0.079	-0.057	23.563	0.011	0.011	0.000	0.000	0.000	0.000
307	A	344	ALA	0	0.008	0.017	25.941	0.008	0.008	0.000	0.000	0.000	0.000
308	A	345	ALA	0	-0.106	-0.049	27.722	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ALA)