FMO DATABASE

FMODB ID: 2N3YR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4528778.016301
FMO2-HF: Nuclear repulsion	4409426.945781
FMO2-HF: Total energy	-119351.07052
FMO2-MP2: Total energy	-119701.765178

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.
-6.365	-3.569	0.065	-1.507	-1.351	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 : -0.007 / 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	0.008	-0.002	3.253	-3.120	-0.524	0.067	-1.495	-1.168	0.002
4	A	41	ALA	0	-0.012	-0.010	5.790	0.487	0.487	0.000	0.000	0.000	0.000
5	A	42	LEU	0	-0.039	-0.019	7.092	0.012	0.012	0.000	0.000	0.000	0.000
6	A	43	ASP	-1	-0.884	-0.935	10.605	-0.637	-0.637	0.000	0.000	0.000	0.000
7	A	44	TYR	0	-0.050	-0.022	13.397	0.075	0.075	0.000	0.000	0.000	0.000
8	A	45	ASN	0	0.021	0.012	14.470	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	46	PRO	0	-0.009	0.001	16.026	0.033	0.033	0.000	0.000	0.000	0.000
10	A	47	TRP	0	-0.049	-0.028	16.270	0.056	0.056	0.000	0.000	0.000	0.000
11	A	48	GLU	-1	-0.802	-0.872	19.295	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	49	ALA	0	-0.031	-0.035	20.445	0.008	0.008	0.000	0.000	0.000	0.000
13	A	50	ILE	0	-0.004	0.003	22.363	0.005	0.005	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.068	-0.034	25.949	0.011	0.011	0.000	0.000	0.000	0.000
15	A	52	LEU	0	0.030	0.008	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	53	PRO	0	0.012	0.008	30.917	0.007	0.007	0.000	0.000	0.000	0.000
17	A	54	THR	0	-0.005	-0.017	31.820	0.004	0.004	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.013	0.006	30.833	0.000	0.000	0.000	0.000	0.000	0.000
19	A	56	ALA	0	-0.022	0.003	30.756	0.008	0.008	0.000	0.000	0.000	0.000
20	A	57	THR	0	-0.013	-0.028	26.827	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	58	ILE	0	0.034	0.030	28.013	0.000	0.000	0.000	0.000	0.000	0.000
22	A	59	LEU	0	-0.088	-0.040	27.853	0.004	0.004	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.805	-0.919	29.477	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	61	MET	0	-0.008	0.002	28.595	0.002	0.002	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.041	-0.005	31.842	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	63	PHE	0	0.015	0.001	31.148	0.003	0.003	0.000	0.000	0.000	0.000
27	A	64	ILE	0	-0.064	0.004	35.658	0.000	0.000	0.000	0.000	0.000	0.000
28	A	65	ASP	-1	-0.862	-0.938	38.205	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.902	0.936	35.011	0.083	0.083	0.000	0.000	0.000	0.000
30	A	67	HIS	0	0.019	0.014	34.863	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	68	HIS	0	-0.013	0.008	36.898	0.000	0.000	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.036	0.014	35.486	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	70	TRP	0	-0.005	-0.005	35.682	0.005	0.005	0.000	0.000	0.000	0.000
34	A	71	LEU	0	-0.018	-0.001	30.645	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	72	VAL	0	0.013	-0.002	33.139	0.004	0.004	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.053	0.011	32.471	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	74	VAL	0	-0.049	-0.030	31.513	0.001	0.001	0.000	0.000	0.000	0.000
38	A	75	ASN	0	-0.026	0.000	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.032	0.014	37.601	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.038	-0.006	33.893	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	78	LEU	0	0.022	0.004	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	79	MET	0	-0.066	-0.024	34.163	0.001	0.001	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.717	-0.823	36.578	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	81	THR	0	0.017	0.018	33.803	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	82	ARG	1	0.922	0.939	36.728	0.038	0.038	0.000	0.000	0.000	0.000
46	A	83	ASP	-1	-0.798	-0.871	34.618	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.022	0.009	33.420	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	85	GLY	0	0.009	-0.012	31.001	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	86	GLN	0	-0.095	-0.043	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	87	THR	0	-0.080	-0.065	31.440	0.006	0.006	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.015	-0.018	30.543	0.001	0.001	0.000	0.000	0.000	0.000
52	A	89	GLU	-1	-0.881	-0.925	35.201	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.013	-0.010	37.639	0.000	0.000	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.795	0.866	39.052	0.023	0.023	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.013	-0.001	41.485	0.001	0.001	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.007	0.003	43.095	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	94	VAL	0	-0.020	-0.011	45.901	0.002	0.002	0.000	0.000	0.000	0.000
58	A	95	LEU	0	-0.021	-0.019	44.556	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.928	-0.955	48.571	0.008	0.008	0.000	0.000	0.000	0.000
60	A	97	HIS	0	-0.026	-0.012	45.367	0.003	0.003	0.000	0.000	0.000	0.000
61	A	98	SER	0	0.010	-0.009	42.080	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.928	-0.972	40.422	0.021	0.021	0.000	0.000	0.000	0.000
63	A	100	TYR	0	0.028	0.022	39.474	0.001	0.001	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.915	0.962	30.565	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	102	PHE	0	-0.003	-0.005	36.387	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	ASN	0	-0.011	-0.021	33.451	0.002	0.002	0.000	0.000	0.000	0.000
67	A	104	SER	0	-0.021	-0.003	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	105	VAL	0	0.019	0.009	34.261	0.003	0.003	0.000	0.000	0.000	0.000
69	A	106	SER	0	0.009	0.008	35.299	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	107	PHE	0	0.021	0.012	37.590	0.004	0.004	0.000	0.000	0.000	0.000
71	A	108	GLN	0	-0.057	-0.018	38.901	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.049	0.025	41.280	0.003	0.003	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.072	0.002	42.262	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	111	GLU	-1	-0.845	-0.881	44.618	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	112	GLY	0	0.011	0.001	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	113	TRP	0	-0.018	-0.023	40.989	0.004	0.004	0.000	0.000	0.000	0.000
77	A	114	ILE	0	0.012	0.009	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.030	-0.014	38.200	0.002	0.002	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.038	0.002	38.058	0.000	0.000	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.903	-0.904	36.945	0.024	0.024	0.000	0.000	0.000	0.000
81	A	118	PRO	0	0.086	0.016	39.370	0.001	0.001	0.000	0.000	0.000	0.000
82	A	119	PRO	0	-0.045	-0.015	42.393	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	120	ILE	0	-0.016	0.022	41.983	0.000	0.000	0.000	0.000	0.000	0.000
84	A	121	MET	0	0.002	0.001	42.759	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.017	0.005	42.209	0.001	0.001	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.030	-0.034	44.131	0.000	0.000	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.026	0.026	43.842	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	THR	0	0.006	-0.009	46.518	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.822	-0.894	47.769	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.029	-0.005	43.813	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.008	-0.010	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	129	GLN	0	-0.091	-0.028	44.380	0.003	0.003	0.000	0.000	0.000	0.000
93	A	130	SER	0	-0.080	-0.057	47.134	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	TRP	0	0.013	0.005	41.019	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	132	SER	0	-0.015	0.001	47.508	0.002	0.002	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.010	-0.016	47.488	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ILE	0	-0.014	-0.002	47.341	0.000	0.000	0.000	0.000	0.000	0.000
98	A	135	PRO	0	-0.022	-0.017	48.811	0.001	0.001	0.000	0.000	0.000	0.000
99	A	136	LEU	0	0.020	0.010	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.791	-0.874	49.371	0.004	0.004	0.000	0.000	0.000	0.000
101	A	138	PRO	0	0.029	-0.001	49.467	0.001	0.001	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.800	0.877	49.589	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.057	-0.010	43.753	0.000	0.000	0.000	0.000	0.000	0.000
104	A	141	PRO	0	0.019	0.009	44.741	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	GLY	0	-0.029	-0.016	41.610	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	SER	0	-0.042	-0.055	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	PRO	0	0.042	0.008	39.441	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	145	ARG	1	0.846	0.926	29.658	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	146	LEU	0	-0.007	-0.006	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	ILE	0	-0.008	-0.004	36.291	0.002	0.002	0.000	0.000	0.000	0.000
111	A	148	LYS	1	0.929	0.964	35.481	0.047	0.047	0.000	0.000	0.000	0.000
112	A	149	ALA	0	-0.005	0.003	38.839	0.002	0.002	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.041	-0.038	40.666	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	151	GLY	0	0.031	0.028	43.167	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.037	-0.025	45.555	0.002	0.002	0.000	0.000	0.000	0.000
116	A	153	GLY	0	0.036	0.016	48.333	0.001	0.001	0.000	0.000	0.000	0.000
117	A	154	SER	0	-0.031	-0.018	46.845	0.003	0.003	0.000	0.000	0.000	0.000
118	A	155	ALA	0	0.001	0.007	42.984	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.805	-0.873	39.615	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	157	MET	0	-0.005	-0.003	40.530	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	158	ILE	0	0.002	0.012	36.382	0.001	0.001	0.000	0.000	0.000	0.000
122	A	159	THR	0	0.042	0.015	38.481	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	ASN	0	0.001	-0.004	36.159	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.019	-0.011	36.291	0.003	0.003	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.047	0.005	37.892	0.000	0.000	0.000	0.000	0.000	0.000
126	A	163	ALA	0	0.018	0.046	38.568	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	ILE	0	0.023	0.016	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	TYR	0	0.008	0.005	42.427	0.001	0.001	0.000	0.000	0.000	0.000
129	A	166	ARG	1	0.953	0.979	44.248	0.019	0.019	0.000	0.000	0.000	0.000
130	A	167	THR	0	0.012	0.018	46.618	0.002	0.002	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.936	0.954	48.160	0.023	0.023	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.798	-0.882	50.770	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	170	SER	0	0.029	0.005	49.549	0.001	0.001	0.000	0.000	0.000	0.000
134	A	171	GLY	0	0.006	0.000	49.460	0.001	0.001	0.000	0.000	0.000	0.000
135	A	172	LYS	1	0.833	0.925	50.106	0.016	0.016	0.000	0.000	0.000	0.000
136	A	173	ASN	0	-0.072	-0.042	53.147	0.003	0.003	0.000	0.000	0.000	0.000
137	A	174	TRP	0	0.002	-0.002	45.111	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.017	-0.012	49.771	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	ALA	0	0.002	-0.009	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.071	-0.034	43.762	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	178	VAL	0	0.035	0.021	41.817	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	GLN	0	-0.006	-0.009	44.478	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.956	-0.969	44.381	0.007	0.007	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.041	-0.010	41.756	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.025	0.010	35.576	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	GLY	0	-0.048	-0.013	37.523	0.004	0.004	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.017	0.000	32.721	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	185	MET	0	0.026	0.051	31.867	0.001	0.001	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.790	0.904	24.741	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.027	-0.034	23.976	0.000	0.000	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.029	-0.007	28.089	0.002	0.002	0.000	0.000	0.000	0.000
152	A	189	ASN	0	-0.018	0.000	25.403	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.874	0.934	29.572	0.052	0.052	0.000	0.000	0.000	0.000
154	A	191	SER	0	0.046	0.035	30.359	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.019	-0.008	30.492	0.005	0.005	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.018	-0.009	33.405	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	GLY	0	-0.058	-0.036	35.547	0.005	0.005	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.868	-0.922	34.065	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	196	TYR	0	-0.076	-0.073	33.284	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.046	0.026	28.615	0.003	0.003	0.000	0.000	0.000	0.000
161	A	198	ALA	0	0.021	0.007	30.702	0.002	0.002	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.048	-0.012	26.008	0.003	0.003	0.000	0.000	0.000	0.000
163	A	200	SER	0	0.039	0.005	29.396	0.008	0.008	0.000	0.000	0.000	0.000
164	A	201	SER	0	0.028	-0.015	29.875	0.006	0.006	0.000	0.000	0.000	0.000
165	A	202	ARG	1	0.901	0.945	29.333	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.021	0.011	26.695	0.009	0.009	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.064	-0.037	27.386	0.004	0.004	0.000	0.000	0.000	0.000
168	A	205	PHE	0	0.017	0.014	29.867	0.001	0.001	0.000	0.000	0.000	0.000
169	A	206	TYR	0	0.100	0.046	29.158	0.007	0.007	0.000	0.000	0.000	0.000
170	A	207	SER	0	0.004	0.001	31.252	0.001	0.001	0.000	0.000	0.000	0.000
171	A	208	THR	0	0.040	0.027	32.795	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	TRP	0	0.008	0.004	35.212	0.004	0.004	0.000	0.000	0.000	0.000
173	A	210	GLU	-1	-0.861	-0.925	37.425	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	211	PRO	0	0.000	-0.012	39.787	0.004	0.004	0.000	0.000	0.000	0.000
175	A	212	GLY	0	-0.003	0.012	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	213	GLN	0	-0.022	-0.016	40.079	0.002	0.002	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.012	-0.010	44.348	0.001	0.001	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.013	-0.015	43.498	0.003	0.003	0.000	0.000	0.000	0.000
179	A	216	TRP	0	-0.049	-0.036	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.851	-0.915	38.102	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	218	PRO	0	-0.057	-0.030	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	219	HIS	1	0.870	0.913	32.620	0.028	0.028	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.016	-0.014	32.724	0.007	0.007	0.000	0.000	0.000	0.000
184	A	221	ARG	1	0.822	0.916	26.036	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	222	THR	0	0.082	0.034	26.075	0.009	0.009	0.000	0.000	0.000	0.000
186	A	223	THR	0	-0.010	0.011	22.272	0.002	0.002	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.035	0.003	23.135	0.005	0.005	0.000	0.000	0.000	0.000
188	A	225	ARG	1	0.848	0.927	15.587	-0.161	-0.161	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.885	0.956	22.886	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	227	LEU	0	0.042	0.028	22.490	0.009	0.009	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.009	-0.010	20.488	0.002	0.002	0.000	0.000	0.000	0.000
192	A	229	ASN	0	-0.004	-0.025	21.504	0.000	0.000	0.000	0.000	0.000	0.000
193	A	230	MET	0	-0.027	-0.008	22.865	0.002	0.002	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.057	0.034	24.884	0.007	0.007	0.000	0.000	0.000	0.000
195	A	232	PHE	0	0.001	0.014	26.157	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	233	THR	0	-0.061	-0.061	23.728	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	234	PRO	0	-0.031	-0.021	24.957	0.011	0.011	0.000	0.000	0.000	0.000
198	A	235	ASP	-1	-0.813	-0.862	27.107	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	236	GLY	0	-0.007	-0.001	29.348	0.007	0.007	0.000	0.000	0.000	0.000
200	A	237	ARG	1	0.875	0.953	23.757	0.179	0.179	0.000	0.000	0.000	0.000
201	A	238	LEU	0	0.032	0.018	27.009	0.002	0.002	0.000	0.000	0.000	0.000
202	A	239	TRP	0	0.002	0.014	21.341	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	240	MET	0	-0.054	-0.036	21.429	0.026	0.026	0.000	0.000	0.000	0.000
204	A	241	ILE	0	0.015	0.029	16.947	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.001	-0.006	18.467	0.019	0.019	0.000	0.000	0.000	0.000
206	A	243	ASN	0	-0.018	-0.028	17.824	0.005	0.005	0.000	0.000	0.000	0.000
207	A	244	GLY	0	0.028	-0.001	15.654	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.005	0.006	12.732	0.034	0.034	0.000	0.000	0.000	0.000
209	A	246	LYS	1	0.890	0.950	12.789	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	247	ILE	0	0.027	0.018	15.040	0.024	0.024	0.000	0.000	0.000	0.000
211	A	248	ALA	0	0.020	0.006	17.365	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	249	PHE	0	0.033	0.002	18.191	0.008	0.008	0.000	0.000	0.000	0.000
213	A	250	SER	0	0.044	0.030	23.128	0.001	0.001	0.000	0.000	0.000	0.000
214	A	251	ASP	-1	-0.871	-0.955	26.818	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	252	PRO	0	-0.031	-0.023	27.794	0.006	0.006	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.940	-0.963	30.498	-0.095	-0.095	0.000	0.000	0.000	0.000
217	A	254	ASN	0	-0.031	-0.033	32.411	0.010	0.010	0.000	0.000	0.000	0.000
218	A	255	SER	0	0.039	0.026	30.890	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	256	GLU	-1	-0.872	-0.913	31.118	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	257	ASN	0	-0.072	-0.020	29.850	0.013	0.013	0.000	0.000	0.000	0.000
221	A	258	TRP	0	-0.034	-0.025	23.885	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	259	GLY	0	0.070	0.047	23.199	0.002	0.002	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.998	-0.998	18.483	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	261	LEU	0	-0.072	-0.046	17.376	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	262	LEU	0	0.053	0.044	14.195	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	263	SER	0	-0.038	-0.029	10.078	0.082	0.082	0.000	0.000	0.000	0.000
227	A	264	PRO	0	0.013	0.019	9.793	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	265	LEU	0	0.048	0.016	4.925	-0.159	-0.159	0.000	0.000	0.000	0.000
229	A	266	ARG	1	0.913	0.955	5.198	1.571	1.657	-0.001	-0.002	-0.081	0.000
230	A	267	ARG	1	0.946	0.978	4.339	-1.828	-1.714	-0.001	-0.010	-0.102	0.000
231	A	268	ASN	0	0.010	0.001	7.405	-0.272	-0.272	0.000	0.000	0.000	0.000
232	A	269	SER	0	-0.036	-0.015	8.960	0.128	0.128	0.000	0.000	0.000	0.000
233	A	270	VAL	0	0.037	0.014	10.809	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	271	GLY	0	-0.006	-0.010	13.267	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	272	PHE	0	-0.030	-0.007	9.838	0.018	0.018	0.000	0.000	0.000	0.000
236	A	273	LEU	0	-0.070	-0.035	15.259	0.016	0.016	0.000	0.000	0.000	0.000
237	A	274	ASP	-1	-0.773	-0.891	17.793	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	275	LEU	0	-0.028	-0.006	17.575	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.017	0.020	19.142	0.017	0.017	0.000	0.000	0.000	0.000
240	A	277	TYR	0	0.020	-0.001	20.053	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	278	ARG	1	0.780	0.874	21.079	0.295	0.295	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.008	-0.017	22.760	0.013	0.013	0.000	0.000	0.000	0.000
243	A	280	PRO	0	0.019	-0.007	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	281	ASN	0	0.015	0.004	21.396	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	282	GLU	-1	-0.810	-0.835	18.203	-0.385	-0.385	0.000	0.000	0.000	0.000
246	A	283	VAL	0	-0.026	-0.008	17.008	0.047	0.047	0.000	0.000	0.000	0.000
247	A	284	TRP	0	0.027	0.004	14.114	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.023	-0.018	12.025	0.045	0.045	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.032	0.031	13.489	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.063	-0.001	14.349	0.022	0.022	0.000	0.000	0.000	0.000
251	A	288	GLY	0	-0.011	0.004	15.004	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	289	ALA	0	-0.053	-0.041	13.686	0.024	0.024	0.000	0.000	0.000	0.000
253	A	290	GLY	0	0.073	0.036	12.991	0.045	0.045	0.000	0.000	0.000	0.000
254	A	291	ALA	0	-0.068	-0.020	10.398	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	292	LEU	0	0.033	0.005	10.483	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	293	LEU	0	-0.066	-0.033	7.656	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	294	CYS	0	0.072	0.043	10.993	0.100	0.100	0.000	0.000	0.000	0.000
258	A	295	SER	0	-0.012	0.008	12.169	-0.130	-0.130	0.000	0.000	0.000	0.000
259	A	296	GLN	0	0.073	0.015	14.595	0.015	0.015	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.779	-0.857	15.871	-0.607	-0.607	0.000	0.000	0.000	0.000
261	A	298	GLY	0	0.051	0.018	18.717	0.021	0.021	0.000	0.000	0.000	0.000
262	A	299	GLY	0	-0.028	-0.020	16.104	0.046	0.046	0.000	0.000	0.000	0.000
263	A	300	GLN	0	-0.080	-0.032	15.784	0.025	0.025	0.000	0.000	0.000	0.000
264	A	301	THR	0	-0.159	-0.114	11.612	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	302	TRP	0	0.008	-0.018	9.461	0.114	0.114	0.000	0.000	0.000	0.000
266	A	303	GLN	0	0.029	0.018	7.854	-0.332	-0.332	0.000	0.000	0.000	0.000
267	A	304	GLN	0	-0.014	-0.020	4.972	0.555	0.555	0.000	0.000	0.000	0.000
268	A	305	ASP	-1	-0.740	-0.880	7.637	-0.540	-0.540	0.000	0.000	0.000	0.000
269	A	306	VAL	0	-0.069	-0.066	6.641	0.151	0.151	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.846	-0.910	9.470	-0.210	-0.210	0.000	0.000	0.000	0.000
271	A	308	VAL	0	-0.006	0.005	13.029	0.073	0.073	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.841	0.937	5.883	-0.221	-0.221	0.000	0.000	0.000	0.000
273	A	310	LYS	1	0.893	0.934	12.149	-0.289	-0.289	0.000	0.000	0.000	0.000
274	A	311	VAL	0	0.045	0.038	15.122	0.002	0.002	0.000	0.000	0.000	0.000
275	A	312	PRO	0	-0.046	-0.013	17.395	0.024	0.024	0.000	0.000	0.000	0.000
276	A	313	SER	0	-0.005	-0.022	18.459	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	314	ASN	0	-0.071	-0.019	17.646	0.031	0.031	0.000	0.000	0.000	0.000
278	A	315	PHE	0	0.020	0.036	14.676	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	316	TYR	0	-0.030	-0.043	18.257	0.013	0.013	0.000	0.000	0.000	0.000
280	A	317	LYS	1	0.877	0.935	21.008	0.031	0.031	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.023	-0.007	17.730	0.000	0.000	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.032	-0.017	22.220	0.001	0.001	0.000	0.000	0.000	0.000
283	A	320	PHE	0	0.045	0.013	20.566	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	321	PHE	0	-0.033	-0.022	26.045	0.009	0.009	0.000	0.000	0.000	0.000
285	A	322	SER	0	-0.029	-0.026	28.381	0.004	0.004	0.000	0.000	0.000	0.000
286	A	323	PRO	0	0.000	-0.016	26.094	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.909	-0.921	25.584	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	325	GLN	0	-0.020	0.006	27.350	0.005	0.005	0.000	0.000	0.000	0.000
289	A	326	GLY	0	0.033	0.006	24.597	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.009	-0.011	24.051	0.000	0.000	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.037	-0.005	18.124	0.000	0.000	0.000	0.000	0.000	0.000
292	A	329	LEU	0	0.003	0.017	22.062	0.009	0.009	0.000	0.000	0.000	0.000
293	A	330	GLY	0	0.058	0.023	21.963	0.005	0.005	0.000	0.000	0.000	0.000
294	A	331	GLN	0	-0.046	-0.035	21.724	0.009	0.009	0.000	0.000	0.000	0.000
295	A	332	LYS	1	0.941	0.953	24.780	-0.089	-0.089	0.000	0.000	0.000	0.000
296	A	333	GLY	0	0.067	0.043	27.759	0.000	0.000	0.000	0.000	0.000	0.000
297	A	334	ILE	0	-0.019	0.010	22.107	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.046	-0.019	23.579	0.003	0.003	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.002	0.013	17.672	0.000	0.000	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.885	0.918	22.185	0.106	0.106	0.000	0.000	0.000	0.000
301	A	338	TYR	0	-0.025	-0.010	20.159	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	339	VAL	0	-0.010	-0.006	22.574	0.017	0.017	0.000	0.000	0.000	0.000
303	A	340	THR	0	0.037	0.004	22.664	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	341	ASP	-1	-0.810	-0.863	21.532	-0.267	-0.267	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.044	-0.036	23.623	0.003	0.003	0.000	0.000	0.000	0.000
306	A	343	THR	0	-0.050	-0.048	23.403	0.014	0.014	0.000	0.000	0.000	0.000
307	A	344	ALA	0	-0.014	0.003	26.095	0.009	0.009	0.000	0.000	0.000	0.000
308	A	345	ALA	0	-0.095	-0.040	27.755	0.020	0.020	0.000	0.000	0.000	0.000

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