FMO DATABASE

FMODB ID: 436QN

Calculation Name: 2AXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AXO

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHH7

Base Structure: X-ray

Registration Date: 2023-03-13

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550866.91539
FMO2-HF: Nuclear repulsion	2466071.755924
FMO2-HF: Total energy	-84795.159466
FMO2-MP2: Total energy	-85041.161528

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.
-0.295	1.809	-0.007	-1.244	-0.853	0.004

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 : 0.052 / q_NPA : 0.032

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	GLU	-1	-0.834	-0.890	3.818	-1.844	0.260	-0.007	-1.244	-0.853	0.004
4	A	41	ALA	0	0.008	0.011	5.817	0.090	0.090	0.000	0.000	0.000	0.000
5	A	42	VAL	0	-0.007	-0.004	6.586	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	43	LYS	1	0.821	0.882	9.714	0.618	0.618	0.000	0.000	0.000	0.000
7	A	44	GLY	0	-0.002	-0.007	12.714	0.029	0.029	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.002	0.012	14.883	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	46	VAL	0	-0.004	-0.013	17.616	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	47	GLU	-1	-0.750	-0.811	20.404	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	48	LEU	0	-0.023	-0.002	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	49	PHE	0	-0.006	0.001	25.948	0.007	0.007	0.000	0.000	0.000	0.000
13	A	50	THR	0	-0.005	-0.070	28.820	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	51	SER	0	0.032	0.005	31.458	0.005	0.005	0.000	0.000	0.000	0.000
15	A	52	GLN	0	-0.018	-0.009	33.974	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.002	0.003	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	54	CYS	0	-0.058	0.021	31.861	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.017	-0.002	36.006	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.027	-0.017	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	PRO	0	0.050	0.036	31.020	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	59	PRO	0	-0.010	-0.015	30.076	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	60	ALA	0	0.000	-0.003	27.616	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.741	-0.837	26.224	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.848	-0.900	25.671	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.020	-0.012	24.239	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	64	LEU	0	0.027	0.016	20.562	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.884	0.950	20.695	0.076	0.076	0.000	0.000	0.000	0.000
28	A	66	LYS	1	0.836	0.891	20.462	0.119	0.119	0.000	0.000	0.000	0.000
29	A	67	MET	0	-0.022	0.006	17.735	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	68	ILE	0	-0.030	-0.016	16.126	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	69	GLN	0	-0.072	-0.032	15.942	0.009	0.009	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.795	0.892	14.028	0.333	0.333	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.017	0.016	11.794	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	72	ASP	-1	-0.764	-0.848	10.415	-0.375	-0.375	0.000	0.000	0.000	0.000
35	A	73	VAL	0	-0.021	-0.016	11.490	0.005	0.005	0.000	0.000	0.000	0.000
36	A	74	VAL	0	0.026	0.015	12.992	0.012	0.012	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.004	0.010	15.156	0.007	0.007	0.000	0.000	0.000	0.000
38	A	76	LEU	0	-0.029	-0.016	18.353	0.013	0.013	0.000	0.000	0.000	0.000
39	A	77	SER	0	-0.001	0.002	21.449	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	78	TYR	0	-0.005	-0.023	23.521	0.011	0.011	0.000	0.000	0.000	0.000
41	A	79	HIS	0	0.003	0.004	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	VAL	0	-0.005	-0.008	31.259	0.005	0.005	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.788	-0.870	34.253	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	82	TYR	0	-0.059	-0.056	35.041	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	TRP	0	-0.004	-0.008	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.061	-0.033	37.821	0.001	0.001	0.000	0.000	0.000	0.000
47	A	85	TYR	0	0.015	-0.005	41.454	0.001	0.001	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.011	-0.012	45.162	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	GLY	0	-0.009	0.021	45.243	0.001	0.001	0.000	0.000	0.000	0.000
50	A	88	TRP	0	-0.060	-0.033	39.198	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	89	THR	0	0.001	-0.011	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	90	ASP	-1	-0.704	-0.822	34.212	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	91	SER	0	0.026	0.008	35.638	0.002	0.002	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.132	-0.071	29.629	0.002	0.002	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.018	-0.003	32.088	0.001	0.001	0.000	0.000	0.000	0.000
56	A	94	SER	0	0.011	0.009	32.523	0.002	0.002	0.000	0.000	0.000	0.000
57	A	95	LYS	1	0.900	0.949	34.854	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.857	-0.944	32.599	0.009	0.009	0.000	0.000	0.000	0.000
59	A	97	ASN	0	-0.038	-0.019	29.620	0.003	0.003	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.031	-0.056	31.463	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.851	-0.917	34.321	0.005	0.005	0.000	0.000	0.000	0.000
62	A	100	ARG	1	0.815	0.893	23.735	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	101	GLN	0	0.008	0.018	30.676	0.000	0.000	0.000	0.000	0.000	0.000
64	A	102	TYR	0	-0.015	-0.026	31.956	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	103	GLY	0	0.024	0.014	32.180	0.000	0.000	0.000	0.000	0.000	0.000
66	A	104	TYR	0	0.001	-0.028	23.907	0.000	0.000	0.000	0.000	0.000	0.000
67	A	105	MET	0	-0.091	-0.013	30.761	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.851	0.912	34.170	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	107	ALA	0	-0.019	-0.002	30.190	0.000	0.000	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.068	-0.030	28.223	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	109	GLY	0	-0.004	0.005	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	110	ARG	1	0.867	0.940	33.306	0.033	0.033	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.000	-0.008	37.161	0.001	0.001	0.000	0.000	0.000	0.000
74	A	112	GLY	0	0.047	0.004	38.434	0.001	0.001	0.000	0.000	0.000	0.000
75	A	113	VAL	0	-0.018	-0.003	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	114	TYR	0	-0.059	-0.043	32.163	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	115	THR	0	0.041	0.029	33.047	0.000	0.000	0.000	0.000	0.000	0.000
78	A	116	PRO	0	0.014	0.002	30.115	0.001	0.001	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.032	-0.015	29.638	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	ALA	0	0.024	0.010	24.482	0.003	0.003	0.000	0.000	0.000	0.000
81	A	119	ILE	0	-0.008	-0.001	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	120	LEU	0	-0.003	-0.003	21.483	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	121	ASN	0	0.042	0.010	17.048	0.003	0.003	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.051	0.035	20.383	0.012	0.012	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.835	0.926	19.987	0.043	0.043	0.000	0.000	0.000	0.000
86	A	124	ASP	-1	-0.783	-0.869	25.127	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	125	HIS	0	-0.016	0.002	26.231	0.001	0.001	0.000	0.000	0.000	0.000
88	A	126	VAL	0	0.036	0.025	26.139	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.953	0.974	28.996	0.062	0.062	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.026	0.001	27.153	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	129	ALA	0	0.013	-0.003	26.563	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	130	ASP	-1	-0.875	-0.926	27.675	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	131	VAL	0	-0.014	-0.033	22.378	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.906	0.974	22.883	0.139	0.139	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.099	0.051	23.537	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	134	ILE	0	-0.041	-0.024	21.288	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	TYR	0	-0.034	-0.050	15.632	0.004	0.004	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.888	-0.943	19.563	-0.196	-0.196	0.000	0.000	0.000	0.000
99	A	137	ARG	1	0.815	0.885	21.940	0.088	0.088	0.000	0.000	0.000	0.000
100	A	138	LEU	0	-0.020	0.008	16.652	0.007	0.007	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.822	-0.893	16.718	-0.308	-0.308	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.007	-0.007	18.231	0.001	0.001	0.000	0.000	0.000	0.000
103	A	141	PHE	0	-0.013	-0.022	19.189	0.011	0.011	0.000	0.000	0.000	0.000
104	A	142	LYS	1	0.882	0.937	12.438	0.385	0.385	0.000	0.000	0.000	0.000
105	A	143	ARG	1	0.818	0.905	16.652	0.217	0.217	0.000	0.000	0.000	0.000
106	A	144	GLU	-1	-0.942	-0.966	19.165	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.010	0.019	17.744	0.017	0.017	0.000	0.000	0.000	0.000
108	A	146	GLN	0	-0.048	-0.019	18.800	0.030	0.030	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.049	0.015	15.211	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.063	-0.024	12.105	0.027	0.027	0.000	0.000	0.000	0.000
111	A	149	ASN	0	-0.041	-0.044	12.173	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	150	VAL	0	-0.015	0.009	13.338	0.027	0.027	0.000	0.000	0.000	0.000
113	A	151	PRO	0	-0.008	0.001	9.466	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	152	VAL	0	0.027	0.003	10.951	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	153	SER	0	-0.036	-0.019	9.383	0.108	0.108	0.000	0.000	0.000	0.000
116	A	154	SER	0	0.010	0.013	11.528	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.861	0.921	12.545	-0.380	-0.380	0.000	0.000	0.000	0.000
118	A	156	PHE	0	0.071	0.026	14.722	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	157	ALA	0	-0.032	-0.016	17.014	0.042	0.042	0.000	0.000	0.000	0.000
120	A	158	GLY	0	0.015	0.010	19.497	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.958	-0.964	22.514	0.126	0.126	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.806	-0.893	22.371	0.178	0.178	0.000	0.000	0.000	0.000
123	A	161	VAL	0	-0.051	-0.037	18.679	0.010	0.010	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.840	-0.919	16.349	0.339	0.339	0.000	0.000	0.000	0.000
125	A	163	ILE	0	-0.005	-0.012	15.878	0.015	0.015	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.859	-0.905	13.195	0.440	0.440	0.000	0.000	0.000	0.000
127	A	165	ILE	0	-0.001	-0.006	14.053	0.000	0.000	0.000	0.000	0.000	0.000
128	A	166	GLY	0	0.044	0.028	14.104	0.015	0.015	0.000	0.000	0.000	0.000
129	A	167	ALA	0	0.007	-0.002	14.951	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	168	GLY	0	-0.008	-0.021	16.666	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.038	-0.016	19.286	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	170	GLY	0	0.040	0.028	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.885	0.918	25.237	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	172	ALA	0	-0.014	0.006	22.095	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.794	-0.858	24.128	0.068	0.068	0.000	0.000	0.000	0.000
136	A	174	VAL	0	-0.013	-0.019	19.909	0.000	0.000	0.000	0.000	0.000	0.000
137	A	175	VAL	0	-0.008	0.004	22.167	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	VAL	0	-0.004	-0.006	20.458	0.009	0.009	0.000	0.000	0.000	0.000
139	A	177	ALA	0	0.013	0.016	21.402	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	178	TYR	0	0.002	-0.024	21.545	0.008	0.008	0.000	0.000	0.000	0.000
141	A	179	PHE	0	0.024	0.007	17.716	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	180	THR	0	-0.007	-0.001	23.509	0.005	0.005	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.868	0.924	16.413	0.070	0.070	0.000	0.000	0.000	0.000
144	A	182	GLU	-1	-0.775	-0.888	22.216	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	183	GLN	0	0.037	0.025	25.063	0.011	0.011	0.000	0.000	0.000	0.000
146	A	184	THR	0	-0.061	-0.019	28.748	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	185	VAL	0	0.008	0.010	31.503	0.005	0.005	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.849	-0.907	34.762	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	187	VAL	0	-0.040	-0.014	37.329	0.001	0.001	0.000	0.000	0.000	0.000
150	A	195	LYS	1	1.000	0.997	38.812	0.036	0.036	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.871	0.915	34.705	0.023	0.023	0.000	0.000	0.000	0.000
152	A	197	MET	0	-0.033	-0.006	32.844	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	198	SER	0	-0.040	-0.053	27.728	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	TYR	0	-0.039	-0.028	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	200	TRP	0	-0.005	-0.020	20.520	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	201	HIS	0	0.007	0.005	16.509	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.006	0.001	22.316	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	VAL	0	-0.033	-0.021	23.546	0.007	0.007	0.000	0.000	0.000	0.000
159	A	204	TYR	0	-0.019	-0.018	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.839	-0.920	27.392	0.047	0.047	0.000	0.000	0.000	0.000
161	A	206	VAL	0	0.006	-0.001	25.550	0.000	0.000	0.000	0.000	0.000	0.000
162	A	207	GLN	0	0.029	0.033	26.055	0.003	0.003	0.000	0.000	0.000	0.000
163	A	208	THR	0	-0.010	-0.025	25.527	0.005	0.005	0.000	0.000	0.000	0.000
164	A	209	VAL	0	-0.057	-0.023	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.019	0.007	25.372	0.005	0.005	0.000	0.000	0.000	0.000
166	A	211	MET	0	-0.038	-0.003	25.337	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	212	TRP	0	0.050	0.024	18.736	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	213	ASP	-1	-0.873	-0.953	23.414	0.108	0.108	0.000	0.000	0.000	0.000
169	A	214	GLY	0	0.002	0.014	21.401	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	215	SER	0	-0.019	-0.030	20.751	0.016	0.016	0.000	0.000	0.000	0.000
171	A	216	PRO	0	-0.066	-0.032	17.104	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	MET	0	-0.056	-0.017	18.032	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	218	THR	0	0.010	-0.009	17.269	0.013	0.013	0.000	0.000	0.000	0.000
174	A	219	VAL	0	-0.055	-0.027	19.098	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	220	LYS	1	0.819	0.903	20.094	-0.203	-0.203	0.000	0.000	0.000	0.000
176	A	221	LEU	0	-0.001	-0.002	22.065	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	222	PRO	0	0.060	0.034	24.150	0.007	0.007	0.000	0.000	0.000	0.000
178	A	223	ALA	0	0.108	0.049	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	224	SER	0	-0.044	-0.028	27.589	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	225	VAL	0	0.015	0.001	23.257	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	226	VAL	0	0.020	0.023	22.702	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.006	-0.006	24.054	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	228	LYS	1	0.800	0.899	25.602	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	229	VAL	0	0.017	0.016	19.005	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	230	LYS	1	0.807	0.899	19.643	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.856	0.954	23.485	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	232	GLY	0	-0.026	-0.024	22.480	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	233	GLY	0	0.024	0.016	19.111	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	234	CYS	0	-0.062	-0.006	18.342	0.003	0.003	0.000	0.000	0.000	0.000
190	A	235	ALA	0	0.030	0.009	16.793	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	VAL	0	0.002	0.009	16.063	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	LEU	0	-0.028	-0.027	16.643	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.034	0.026	17.335	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	GLN	0	-0.021	-0.027	19.335	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	240	THR	0	-0.027	-0.023	22.427	0.004	0.004	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.039	0.009	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	242	ASN	0	0.007	0.003	28.587	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.010	-0.010	31.542	0.003	0.003	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.040	-0.013	34.925	0.002	0.002	0.000	0.000	0.000	0.000
200	A	245	GLY	0	0.007	0.016	32.732	0.001	0.001	0.000	0.000	0.000	0.000
201	A	246	ASP	-1	-0.829	-0.894	31.984	0.005	0.005	0.000	0.000	0.000	0.000
202	A	247	PRO	0	-0.039	-0.010	27.039	0.002	0.002	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.029	0.003	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	249	ALA	0	0.010	0.016	22.737	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	250	ILE	0	-0.004	0.012	17.786	0.013	0.013	0.000	0.000	0.000	0.000
206	A	251	VAL	0	-0.011	-0.012	17.931	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	252	GLY	0	0.046	0.031	14.265	0.007	0.007	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.026	-0.021	13.238	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	254	SER	0	0.000	0.000	11.895	0.030	0.030	0.000	0.000	0.000	0.000
210	A	255	ILE	0	-0.008	-0.014	12.155	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.029	0.019	12.647	0.033	0.033	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.033	0.005	14.741	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.035	0.011	16.921	0.020	0.020	0.000	0.000	0.000	0.000
214	A	259	ASN	0	-0.058	-0.023	18.453	0.025	0.025	0.000	0.000	0.000	0.000
215	A	260	GLU	-1	-0.823	-0.918	15.042	0.185	0.185	0.000	0.000	0.000	0.000
216	A	261	THR	0	-0.057	-0.052	15.800	0.015	0.015	0.000	0.000	0.000	0.000
217	A	262	GLN	0	-0.022	-0.017	12.747	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	263	LEU	0	-0.048	-0.015	13.896	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	264	GLU	-1	-0.896	-0.933	12.090	0.132	0.132	0.000	0.000	0.000	0.000
220	A	265	HIS	0	-0.021	-0.022	13.852	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	266	HIS	0	-0.019	0.001	15.196	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)