FMO DATABASE

FMODB ID: 76V9K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4528780.413886
FMO2-HF: Nuclear repulsion	4409430.507531
FMO2-HF: Total energy	-119349.906356
FMO2-MP2: Total energy	-119700.655643

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.
-6.627	-3.674	0.079	-1.552	-1.477	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 : -0.003

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	0.004	-0.001	3.206	-3.129	-0.486	0.083	-1.534	-1.192	0.002
4	A	41	ALA	0	-0.016	-0.012	5.756	0.479	0.479	0.000	0.000	0.000	0.000
5	A	42	LEU	0	-0.032	-0.021	7.056	0.008	0.008	0.000	0.000	0.000	0.000
6	A	43	ASP	-1	-0.892	-0.945	10.561	-0.666	-0.666	0.000	0.000	0.000	0.000
7	A	44	TYR	0	-0.032	-0.011	13.364	0.073	0.073	0.000	0.000	0.000	0.000
8	A	45	ASN	0	0.029	0.002	14.492	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	46	PRO	0	-0.015	0.003	15.982	0.035	0.035	0.000	0.000	0.000	0.000
10	A	47	TRP	0	-0.048	-0.018	16.286	0.057	0.057	0.000	0.000	0.000	0.000
11	A	48	GLU	-1	-0.834	-0.898	19.251	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	49	ALA	0	-0.030	-0.038	20.442	0.009	0.009	0.000	0.000	0.000	0.000
13	A	50	ILE	0	0.010	0.008	22.359	0.005	0.005	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.077	-0.035	25.943	0.012	0.012	0.000	0.000	0.000	0.000
15	A	52	LEU	0	0.023	0.007	27.928	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	53	PRO	0	0.010	0.007	30.910	0.007	0.007	0.000	0.000	0.000	0.000
17	A	54	THR	0	0.007	-0.007	31.703	0.004	0.004	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.008	0.003	30.825	0.000	0.000	0.000	0.000	0.000	0.000
19	A	56	ALA	0	-0.013	0.005	30.747	0.008	0.008	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.011	-0.026	26.852	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	58	ILE	0	0.035	0.029	28.060	0.000	0.000	0.000	0.000	0.000	0.000
22	A	59	LEU	0	-0.093	-0.044	27.829	0.004	0.004	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.854	-0.951	29.444	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	61	MET	0	0.009	0.011	28.772	0.002	0.002	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.051	-0.006	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	63	PHE	0	0.009	-0.002	31.000	0.003	0.003	0.000	0.000	0.000	0.000
27	A	64	ILE	0	-0.058	0.005	35.628	0.000	0.000	0.000	0.000	0.000	0.000
28	A	65	ASP	-1	-0.869	-0.942	38.201	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.927	0.954	34.986	0.086	0.086	0.000	0.000	0.000	0.000
30	A	67	HIS	0	-0.011	-0.002	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	68	HIS	0	-0.057	-0.038	36.877	0.000	0.000	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.037	0.014	35.460	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	70	TRP	0	0.010	0.002	35.673	0.005	0.005	0.000	0.000	0.000	0.000
34	A	71	LEU	0	-0.024	-0.005	30.638	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	72	VAL	0	0.015	0.000	33.115	0.004	0.004	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.055	0.009	32.446	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	74	VAL	0	-0.050	-0.032	31.531	0.002	0.002	0.000	0.000	0.000	0.000
38	A	75	ASN	0	-0.029	0.008	34.246	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.040	0.021	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.037	-0.020	34.051	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	78	LEU	0	0.010	0.004	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	79	MET	0	-0.070	-0.030	33.981	0.001	0.001	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.779	-0.860	36.557	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	81	THR	0	0.035	0.029	33.895	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	82	ARG	1	1.003	0.983	36.711	0.041	0.041	0.000	0.000	0.000	0.000
46	A	83	ASP	-1	-0.800	-0.882	34.843	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.009	-0.001	33.401	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	85	GLY	0	0.007	-0.015	30.985	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	86	GLN	0	-0.092	-0.029	30.289	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	87	THR	0	-0.083	-0.063	31.432	0.006	0.006	0.000	0.000	0.000	0.000
51	A	88	TRP	0	0.002	-0.001	30.490	0.001	0.001	0.000	0.000	0.000	0.000
52	A	89	GLU	-1	-0.932	-0.970	35.189	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.004	-0.012	37.655	0.000	0.000	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.854	0.930	39.039	0.023	0.023	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.020	-0.005	41.468	0.002	0.002	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.020	0.009	42.882	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	94	VAL	0	-0.018	-0.009	45.882	0.002	0.002	0.000	0.000	0.000	0.000
58	A	95	LEU	0	-0.036	-0.026	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.906	-0.944	48.550	0.009	0.009	0.000	0.000	0.000	0.000
60	A	97	HIS	0	-0.031	-0.013	45.170	0.003	0.003	0.000	0.000	0.000	0.000
61	A	98	SER	0	-0.016	-0.020	42.028	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.906	-0.958	40.372	0.022	0.022	0.000	0.000	0.000	0.000
63	A	100	TYR	0	0.015	0.015	39.451	0.001	0.001	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.918	0.958	30.327	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	102	PHE	0	-0.002	0.002	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	ASN	0	0.000	-0.013	33.414	0.002	0.002	0.000	0.000	0.000	0.000
67	A	104	SER	0	-0.046	-0.014	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	105	VAL	0	0.015	0.005	34.195	0.003	0.003	0.000	0.000	0.000	0.000
69	A	106	SER	0	-0.003	0.006	35.263	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	107	PHE	0	0.032	0.014	37.554	0.004	0.004	0.000	0.000	0.000	0.000
71	A	108	GLN	0	-0.063	-0.021	38.864	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.037	0.019	41.219	0.003	0.003	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.066	-0.003	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	111	GLU	-1	-0.837	-0.877	44.559	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	112	GLY	0	0.005	-0.005	41.798	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	113	TRP	0	-0.018	-0.013	40.958	0.004	0.004	0.000	0.000	0.000	0.000
77	A	114	ILE	0	0.024	0.013	38.495	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.035	-0.017	38.101	0.002	0.002	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.039	0.000	38.025	0.000	0.000	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.938	-0.960	36.880	0.026	0.026	0.000	0.000	0.000	0.000
81	A	118	PRO	0	0.093	0.021	39.342	0.001	0.001	0.000	0.000	0.000	0.000
82	A	119	PRO	0	-0.046	-0.017	42.363	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	120	ILE	0	-0.017	0.023	41.961	0.000	0.000	0.000	0.000	0.000	0.000
84	A	121	MET	0	0.001	0.002	42.726	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.019	0.003	42.428	0.001	0.001	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.031	-0.038	44.098	0.000	0.000	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.029	0.021	43.765	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.001	-0.011	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.815	-0.909	47.797	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.011	-0.013	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.008	-0.001	43.237	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	129	GLN	0	-0.098	-0.030	44.354	0.003	0.003	0.000	0.000	0.000	0.000
93	A	130	SER	0	-0.055	-0.029	47.111	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	TRP	0	0.011	0.009	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	132	SER	0	-0.011	0.001	47.481	0.002	0.002	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.018	-0.021	47.592	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ILE	0	-0.013	-0.003	47.012	0.000	0.000	0.000	0.000	0.000	0.000
98	A	135	PRO	0	-0.017	-0.012	48.776	0.001	0.001	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.014	0.004	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.854	-0.938	49.334	0.004	0.004	0.000	0.000	0.000	0.000
101	A	138	PRO	0	0.011	-0.005	49.429	0.001	0.001	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.874	0.939	49.553	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.037	0.004	43.656	0.000	0.000	0.000	0.000	0.000	0.000
104	A	141	PRO	0	0.012	0.004	44.729	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	-0.038	-0.021	41.604	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	SER	0	-0.008	-0.008	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	PRO	0	0.020	0.006	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	145	ARG	1	0.877	0.952	29.623	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	146	LEU	0	-0.010	-0.012	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	ILE	0	0.008	0.000	36.250	0.002	0.002	0.000	0.000	0.000	0.000
111	A	148	LYS	1	0.952	0.976	34.803	0.051	0.051	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.006	0.003	38.797	0.002	0.002	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.070	-0.049	40.623	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	151	GLY	0	0.031	0.028	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.038	-0.026	45.514	0.002	0.002	0.000	0.000	0.000	0.000
116	A	153	GLY	0	0.039	0.023	48.316	0.001	0.001	0.000	0.000	0.000	0.000
117	A	154	SER	0	-0.017	-0.011	46.839	0.003	0.003	0.000	0.000	0.000	0.000
118	A	155	ALA	0	-0.006	0.002	42.947	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.869	-0.927	39.775	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	157	MET	0	0.005	-0.001	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	158	ILE	0	-0.001	0.008	36.228	0.001	0.001	0.000	0.000	0.000	0.000
122	A	159	THR	0	0.045	0.017	38.439	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	ASN	0	0.019	0.013	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.029	-0.017	36.249	0.003	0.003	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.058	0.010	37.845	0.000	0.000	0.000	0.000	0.000	0.000
126	A	163	ALA	0	0.019	0.047	38.521	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	ILE	0	0.029	0.017	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	TYR	0	0.014	0.009	42.379	0.001	0.001	0.000	0.000	0.000	0.000
129	A	166	ARG	1	0.993	0.995	44.202	0.020	0.020	0.000	0.000	0.000	0.000
130	A	167	THR	0	0.005	0.019	46.573	0.002	0.002	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.915	0.942	48.116	0.022	0.022	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.811	-0.889	50.726	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	170	SER	0	0.014	-0.005	49.528	0.001	0.001	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.002	-0.004	49.431	0.001	0.001	0.000	0.000	0.000	0.000
135	A	172	LYS	1	0.884	0.965	50.067	0.016	0.016	0.000	0.000	0.000	0.000
136	A	173	ASN	0	-0.076	-0.059	53.106	0.003	0.003	0.000	0.000	0.000	0.000
137	A	174	TRP	0	0.007	-0.002	45.166	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.031	-0.016	49.725	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	ALA	0	-0.012	-0.017	47.348	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.079	-0.037	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	178	VAL	0	0.046	0.026	41.795	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	GLN	0	-0.013	-0.014	44.430	0.001	0.001	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.960	-0.970	44.049	0.009	0.009	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.041	-0.009	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.020	0.006	35.614	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	GLY	0	-0.043	-0.011	37.476	0.004	0.004	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.022	0.002	32.571	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	185	MET	0	0.017	0.036	31.816	0.001	0.001	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.790	0.907	24.678	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.034	-0.043	23.864	0.000	0.000	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.027	-0.006	28.044	0.001	0.001	0.000	0.000	0.000	0.000
152	A	189	ASN	0	-0.029	-0.006	25.448	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.918	0.968	29.524	0.054	0.054	0.000	0.000	0.000	0.000
154	A	191	SER	0	0.040	0.036	30.310	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.020	-0.008	30.449	0.006	0.006	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.020	-0.014	33.356	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	GLY	0	-0.064	-0.033	35.492	0.005	0.005	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.874	-0.919	34.326	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	196	TYR	0	-0.061	-0.055	33.237	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.039	0.021	28.528	0.002	0.002	0.000	0.000	0.000	0.000
161	A	198	ALA	0	0.020	0.008	30.651	0.001	0.001	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.044	-0.015	25.957	0.003	0.003	0.000	0.000	0.000	0.000
163	A	200	SER	0	0.054	0.024	29.346	0.007	0.007	0.000	0.000	0.000	0.000
164	A	201	SER	0	0.048	0.003	29.828	0.006	0.006	0.000	0.000	0.000	0.000
165	A	202	ARG	1	0.912	0.940	29.273	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.001	0.008	26.648	0.009	0.009	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.097	-0.056	27.337	0.003	0.003	0.000	0.000	0.000	0.000
168	A	205	PHE	0	0.007	0.009	29.817	0.001	0.001	0.000	0.000	0.000	0.000
169	A	206	TYR	0	0.076	0.023	29.103	0.007	0.007	0.000	0.000	0.000	0.000
170	A	207	SER	0	0.011	0.009	31.199	0.001	0.001	0.000	0.000	0.000	0.000
171	A	208	THR	0	0.041	0.032	32.752	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	TRP	0	0.000	0.000	35.158	0.003	0.003	0.000	0.000	0.000	0.000
173	A	210	GLU	-1	-0.847	-0.914	37.372	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	211	PRO	0	-0.008	-0.016	39.734	0.003	0.003	0.000	0.000	0.000	0.000
175	A	212	GLY	0	0.001	0.010	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	213	GLN	0	0.010	0.009	39.864	0.002	0.002	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.035	-0.021	44.293	0.001	0.001	0.000	0.000	0.000	0.000
178	A	215	ALA	0	0.007	-0.004	43.385	0.003	0.003	0.000	0.000	0.000	0.000
179	A	216	TRP	0	-0.052	-0.039	34.833	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.880	-0.938	37.910	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	218	PRO	0	-0.070	-0.035	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	219	HIS	1	0.896	0.929	32.564	0.026	0.026	0.000	0.000	0.000	0.000
183	A	220	ASN	0	0.005	-0.004	32.598	0.006	0.006	0.000	0.000	0.000	0.000
184	A	221	ARG	1	0.807	0.918	26.113	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	222	THR	0	0.079	0.027	26.090	0.009	0.009	0.000	0.000	0.000	0.000
186	A	223	THR	0	0.005	0.020	22.314	0.002	0.002	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.059	0.013	23.192	0.004	0.004	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.861	0.934	16.167	-0.161	-0.161	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.889	0.949	22.873	-0.093	-0.093	0.000	0.000	0.000	0.000
190	A	227	LEU	0	0.043	0.024	22.441	0.010	0.010	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.013	-0.022	20.428	0.002	0.002	0.000	0.000	0.000	0.000
192	A	229	ASN	0	0.019	-0.006	21.599	0.000	0.000	0.000	0.000	0.000	0.000
193	A	230	MET	0	-0.025	-0.008	22.813	0.003	0.003	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.050	0.032	24.832	0.007	0.007	0.000	0.000	0.000	0.000
195	A	232	PHE	0	0.008	0.016	26.105	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	233	THR	0	-0.068	-0.062	23.771	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	234	PRO	0	-0.030	-0.030	24.961	0.011	0.011	0.000	0.000	0.000	0.000
198	A	235	ASP	-1	-0.860	-0.893	27.225	-0.160	-0.160	0.000	0.000	0.000	0.000
199	A	236	GLY	0	-0.019	-0.003	29.302	0.007	0.007	0.000	0.000	0.000	0.000
200	A	237	ARG	1	0.939	0.991	23.394	0.182	0.182	0.000	0.000	0.000	0.000
201	A	238	LEU	0	0.031	0.012	26.953	0.002	0.002	0.000	0.000	0.000	0.000
202	A	239	TRP	0	0.014	0.025	21.152	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	240	MET	0	-0.045	-0.033	21.341	0.027	0.027	0.000	0.000	0.000	0.000
204	A	241	ILE	0	0.017	0.030	16.972	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.008	-0.010	18.398	0.020	0.020	0.000	0.000	0.000	0.000
206	A	243	ASN	0	-0.014	-0.028	17.774	0.008	0.008	0.000	0.000	0.000	0.000
207	A	244	GLY	0	0.010	-0.010	15.613	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.001	0.014	12.680	0.034	0.034	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.897	0.955	12.735	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	247	ILE	0	0.028	0.018	15.040	0.024	0.024	0.000	0.000	0.000	0.000
211	A	248	ALA	0	0.022	0.007	17.308	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	249	PHE	0	0.030	0.001	18.181	0.007	0.007	0.000	0.000	0.000	0.000
213	A	250	SER	0	0.037	0.029	23.070	0.001	0.001	0.000	0.000	0.000	0.000
214	A	251	ASP	-1	-0.874	-0.952	26.771	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	252	PRO	0	-0.043	-0.032	27.647	0.006	0.006	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.935	-0.953	30.481	-0.092	-0.092	0.000	0.000	0.000	0.000
217	A	254	ASN	0	-0.018	-0.024	32.397	0.009	0.009	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.007	0.009	30.834	0.000	0.000	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.848	-0.917	31.060	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	257	ASN	0	-0.088	-0.029	29.891	0.013	0.013	0.000	0.000	0.000	0.000
221	A	258	TRP	0	-0.032	-0.019	23.868	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	259	GLY	0	0.069	0.044	23.182	0.002	0.002	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.993	-0.994	18.227	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	261	LEU	0	-0.080	-0.052	17.289	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	262	LEU	0	0.056	0.048	14.181	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	263	SER	0	-0.051	-0.042	10.164	0.116	0.116	0.000	0.000	0.000	0.000
227	A	264	PRO	0	0.022	0.027	9.777	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	265	LEU	0	0.061	0.019	4.529	-0.157	-0.122	-0.001	-0.005	-0.028	0.000
229	A	266	ARG	1	0.905	0.956	5.182	1.495	1.580	-0.001	-0.002	-0.081	0.000
230	A	267	ARG	1	0.934	0.971	4.482	-1.672	-1.564	-0.001	-0.008	-0.098	0.000
231	A	268	ASN	0	0.018	0.004	7.397	-0.282	-0.282	0.000	0.000	0.000	0.000
232	A	269	SER	0	-0.016	-0.011	8.930	0.126	0.126	0.000	0.000	0.000	0.000
233	A	270	VAL	0	0.022	0.012	10.773	-0.073	-0.073	0.000	0.000	0.000	0.000
234	A	271	GLY	0	-0.012	-0.014	13.257	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	272	PHE	0	-0.032	-0.006	9.827	0.019	0.019	0.000	0.000	0.000	0.000
236	A	273	LEU	0	-0.066	-0.032	15.215	0.016	0.016	0.000	0.000	0.000	0.000
237	A	274	ASP	-1	-0.794	-0.906	17.752	-0.069	-0.069	0.000	0.000	0.000	0.000
238	A	275	LEU	0	-0.028	-0.006	17.341	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.012	0.011	19.094	0.017	0.017	0.000	0.000	0.000	0.000
240	A	277	TYR	0	0.023	0.003	20.009	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	278	ARG	1	0.777	0.886	20.894	0.301	0.301	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.010	-0.016	22.638	0.012	0.012	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.021	-0.009	23.476	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	281	ASN	0	0.029	0.008	21.315	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	282	GLU	-1	-0.810	-0.845	18.055	-0.403	-0.403	0.000	0.000	0.000	0.000
246	A	283	VAL	0	-0.033	-0.013	16.964	0.047	0.047	0.000	0.000	0.000	0.000
247	A	284	TRP	0	0.027	0.004	14.024	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.023	-0.019	12.073	0.045	0.045	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.036	0.032	13.449	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.057	-0.004	14.332	0.022	0.022	0.000	0.000	0.000	0.000
251	A	288	GLY	0	-0.022	0.001	14.987	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	289	ALA	0	-0.045	-0.037	13.515	0.024	0.024	0.000	0.000	0.000	0.000
253	A	290	GLY	0	0.066	0.028	12.984	0.044	0.044	0.000	0.000	0.000	0.000
254	A	291	ALA	0	-0.051	-0.012	10.383	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	292	LEU	0	0.024	0.002	10.470	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	293	LEU	0	-0.074	-0.036	7.562	-0.085	-0.085	0.000	0.000	0.000	0.000
257	A	294	CYS	0	0.079	0.046	10.955	0.100	0.100	0.000	0.000	0.000	0.000
258	A	295	SER	0	-0.007	0.005	12.129	-0.130	-0.130	0.000	0.000	0.000	0.000
259	A	296	GLN	0	0.068	0.013	14.551	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.780	-0.866	16.233	-0.603	-0.603	0.000	0.000	0.000	0.000
261	A	298	GLY	0	0.046	0.018	18.672	0.023	0.023	0.000	0.000	0.000	0.000
262	A	299	GLY	0	-0.032	-0.022	16.050	0.047	0.047	0.000	0.000	0.000	0.000
263	A	300	GLN	0	-0.079	-0.033	15.729	0.023	0.023	0.000	0.000	0.000	0.000
264	A	301	THR	0	-0.143	-0.096	11.628	-0.105	-0.105	0.000	0.000	0.000	0.000
265	A	302	TRP	0	0.000	-0.015	9.367	0.113	0.113	0.000	0.000	0.000	0.000
266	A	303	GLN	0	0.028	0.012	7.821	-0.300	-0.300	0.000	0.000	0.000	0.000
267	A	304	GLN	0	-0.045	-0.043	4.477	0.483	0.565	-0.001	-0.003	-0.078	0.000
268	A	305	ASP	-1	-0.764	-0.884	7.612	-0.539	-0.539	0.000	0.000	0.000	0.000
269	A	306	VAL	0	-0.066	-0.068	6.480	0.157	0.157	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.873	-0.921	9.434	-0.253	-0.253	0.000	0.000	0.000	0.000
271	A	308	VAL	0	0.010	0.016	13.045	0.075	0.075	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.889	0.964	5.331	-0.336	-0.336	0.000	0.000	0.000	0.000
273	A	310	LYS	1	0.893	0.937	12.154	-0.286	-0.286	0.000	0.000	0.000	0.000
274	A	311	VAL	0	0.052	0.041	15.136	0.002	0.002	0.000	0.000	0.000	0.000
275	A	312	PRO	0	-0.045	-0.014	17.397	0.025	0.025	0.000	0.000	0.000	0.000
276	A	313	SER	0	-0.014	-0.018	18.459	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	314	ASN	0	-0.065	-0.019	17.622	0.032	0.032	0.000	0.000	0.000	0.000
278	A	315	PHE	0	0.026	0.040	14.876	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	316	TYR	0	-0.019	-0.036	18.227	0.014	0.014	0.000	0.000	0.000	0.000
280	A	317	LYS	1	0.916	0.967	20.977	0.032	0.032	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.015	0.000	17.769	0.000	0.000	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.035	-0.024	22.184	0.002	0.002	0.000	0.000	0.000	0.000
283	A	320	PHE	0	0.043	0.014	20.496	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	321	PHE	0	-0.029	-0.021	26.010	0.009	0.009	0.000	0.000	0.000	0.000
285	A	322	SER	0	-0.019	-0.010	28.335	0.002	0.002	0.000	0.000	0.000	0.000
286	A	323	PRO	0	-0.005	-0.014	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.912	-0.939	25.556	-0.165	-0.165	0.000	0.000	0.000	0.000
288	A	325	GLN	0	-0.010	0.016	27.325	0.005	0.005	0.000	0.000	0.000	0.000
289	A	326	GLY	0	0.021	-0.002	24.568	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.008	-0.010	24.028	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.023	-0.001	17.965	0.001	0.001	0.000	0.000	0.000	0.000
292	A	329	LEU	0	-0.006	0.013	22.036	0.009	0.009	0.000	0.000	0.000	0.000
293	A	330	GLY	0	0.062	0.024	21.941	0.006	0.006	0.000	0.000	0.000	0.000
294	A	331	GLN	0	-0.056	-0.047	21.657	0.011	0.011	0.000	0.000	0.000	0.000
295	A	332	LYS	1	0.931	0.954	24.766	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.068	0.042	27.750	0.000	0.000	0.000	0.000	0.000	0.000
297	A	334	ILE	0	-0.014	0.013	22.085	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.038	-0.019	23.577	0.003	0.003	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.016	0.014	17.573	0.001	0.001	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.919	0.947	22.170	0.108	0.108	0.000	0.000	0.000	0.000
301	A	338	TYR	0	-0.033	-0.014	20.036	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	339	VAL	0	-0.002	0.002	22.524	0.017	0.017	0.000	0.000	0.000	0.000
303	A	340	THR	0	0.036	0.005	22.616	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	341	ASP	-1	-0.826	-0.888	21.352	-0.280	-0.280	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.043	-0.032	23.582	0.003	0.003	0.000	0.000	0.000	0.000
306	A	343	THR	0	-0.052	-0.037	23.502	0.013	0.013	0.000	0.000	0.000	0.000
307	A	344	ALA	0	-0.030	-0.006	26.122	0.008	0.008	0.000	0.000	0.000	0.000
308	A	345	ALA	0	-0.066	-0.022	27.726	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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