FMO DATABASE

FMODB ID: MN13Z

Calculation Name: 1XQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVK6

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3580158.724543
FMO2-HF: Nuclear repulsion	3478962.80524
FMO2-HF: Total energy	-101195.919303
FMO2-MP2: Total energy	-101493.880924

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-3.562	0.961	1.958	-2.528	-3.955	-0.009

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.018

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	4	GLU	-1	-0.929	-0.959	3.214	-3.195	-1.240	0.003	-0.837	-1.121	0.002
4	A	5	SER	0	0.032	0.009	2.582	-1.389	-0.176	0.964	-0.889	-1.289	-0.006
5	A	6	GLN	0	-0.043	-0.040	3.923	0.466	1.047	0.002	-0.208	-0.374	0.000
6	A	7	LEU	0	0.007	0.009	5.740	0.489	0.489	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.868	0.924	7.842	0.714	0.714	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.955	0.986	8.217	0.696	0.696	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.000	-0.008	9.735	0.144	0.144	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.005	0.005	11.775	0.080	0.080	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.819	-0.902	13.011	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.077	-0.037	13.336	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.006	-0.021	15.653	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.847	0.917	16.393	0.227	0.227	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.792	0.900	18.568	0.187	0.187	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.045	-0.004	21.157	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.084	0.039	23.052	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.021	-0.011	25.837	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.880	-0.930	27.079	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.819	-0.914	26.817	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.024	-0.010	24.214	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.008	0.009	27.133	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.853	0.921	30.531	0.048	0.048	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.016	-0.004	25.569	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.770	-0.850	27.854	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.812	0.895	30.578	0.027	0.027	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.940	0.974	30.847	0.031	0.031	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.763	-0.822	29.287	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.002	-0.013	30.260	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.023	-0.038	28.081	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.042	0.023	32.991	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.878	0.931	33.013	0.016	0.016	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.015	0.007	36.698	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.034	0.009	35.870	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.159	-0.057	38.339	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.017	-0.008	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.026	0.026	42.058	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.010	-0.013	41.448	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.902	0.946	42.753	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.795	0.908	46.439	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.024	-0.032	46.859	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.055	0.046	47.892	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.769	-0.835	43.849	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.004	0.009	44.678	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.069	0.033	45.718	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.052	0.027	44.373	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.044	-0.048	41.017	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.915	0.951	40.740	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.012	0.018	41.894	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.012	-0.006	37.873	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	MET	0	0.003	0.004	37.241	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.001	0.007	37.336	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.049	0.021	36.431	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.000	0.016	33.230	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.010	0.004	33.314	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.012	-0.005	34.784	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.015	-0.013	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.036	-0.025	30.143	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.952	0.963	29.906	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.083	0.058	30.595	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.036	-0.016	30.331	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.030	0.006	28.104	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.890	0.964	29.096	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.003	0.001	29.978	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.789	-0.901	27.414	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.799	-0.898	31.791	0.009	0.009	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.037	-0.010	33.521	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	TRP	0	0.000	-0.001	31.871	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.881	-0.930	35.718	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.021	-0.020	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.017	0.008	38.502	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.028	0.012	39.720	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.853	0.931	40.884	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.010	0.009	43.517	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.039	-0.003	43.123	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.045	-0.041	44.127	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.073	-0.027	46.743	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.022	0.001	49.409	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.820	-0.895	50.733	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.057	-0.027	48.469	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.003	0.007	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.837	-0.893	52.503	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.058	0.024	45.655	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.017	0.024	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.897	0.915	48.328	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.809	-0.904	49.634	0.011	0.011	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.023	-0.026	40.138	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.006	-0.020	45.183	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	1.013	1.021	46.708	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.029	-0.015	39.243	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.084	-0.052	41.465	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.888	-0.929	43.270	0.020	0.020	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.054	-0.031	45.964	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.007	0.017	39.940	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.033	-0.033	40.510	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.017	-0.006	36.217	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.025	-0.003	36.517	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.990	1.007	38.655	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.014	0.005	34.494	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.025	0.000	37.489	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.049	0.027	38.722	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.759	-0.876	41.346	0.026	0.026	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.031	-0.014	38.686	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.760	0.888	34.560	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.849	0.899	39.668	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.979	0.995	41.980	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.842	0.910	32.711	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.029	0.006	40.252	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.049	-0.006	41.917	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.767	0.898	38.942	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.004	-0.012	40.483	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.888	-0.932	45.635	0.015	0.015	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.071	-0.043	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.005	-0.011	44.222	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.002	0.002	39.989	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.052	0.030	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.023	-0.009	39.141	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.787	-0.848	38.946	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.840	-0.902	38.006	0.013	0.013	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.013	-0.003	33.984	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.049	0.033	33.829	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.039	-0.026	34.794	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.005	0.004	36.975	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.043	-0.006	29.905	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.966	0.989	34.522	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	128	GLN	0	0.046	0.047	35.952	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.056	0.018	35.504	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.086	-0.057	33.505	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	HIS	0	-0.019	-0.018	35.148	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.007	0.016	38.532	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.008	-0.007	34.673	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.037	-0.002	36.288	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.053	-0.032	30.983	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.929	0.949	24.567	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.876	0.910	26.975	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.796	-0.892	24.280	0.067	0.067	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.031	0.039	25.013	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.913	0.979	24.474	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.011	-0.034	26.099	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.019	0.037	29.638	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.072	0.031	25.050	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.047	-0.024	27.566	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.005	-0.020	28.910	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.003	0.006	30.670	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.870	0.936	26.014	0.006	0.006	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.031	-0.005	30.687	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.010	0.003	33.512	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.032	0.012	32.194	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.074	-0.067	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.023	0.008	35.235	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.075	-0.057	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.009	0.007	32.528	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.050	-0.059	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.787	0.854	41.980	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.004	0.023	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.008	-0.002	38.759	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.008	-0.004	34.705	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.870	0.898	34.566	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.011	0.009	28.756	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.019	-0.017	28.706	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.046	0.016	28.800	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.009	-0.010	23.099	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.899	-0.941	24.378	0.027	0.027	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.019	0.008	26.519	0.010	0.010	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.051	0.024	21.978	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.019	0.010	18.480	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.005	-0.010	21.988	0.015	0.015	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.004	0.012	18.311	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.803	-0.898	20.890	0.050	0.050	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.020	-0.045	18.604	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.895	0.945	18.504	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.036	0.029	17.320	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.006	0.009	15.366	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.987	0.978	13.862	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.001	0.009	13.276	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.006	-0.012	10.815	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	180	TRP	0	0.036	0.009	9.356	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.174	-0.058	8.488	0.031	0.031	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.018	0.018	8.857	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.009	-0.008	4.834	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.034	-0.011	4.571	-0.101	-0.149	-0.001	-0.014	0.062	0.000
182	A	185	ILE	0	-0.044	-0.008	7.239	0.213	0.213	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.874	-0.947	4.948	1.314	1.466	-0.001	-0.005	-0.146	0.000
184	A	187	PHE	0	0.022	0.030	6.651	-0.115	-0.115	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.055	0.019	10.450	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.033	0.009	12.764	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.789	-0.891	15.013	0.174	0.174	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.911	-0.949	14.584	0.412	0.412	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.005	-0.007	13.437	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.022	-0.011	15.304	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.921	0.967	18.538	-0.227	-0.227	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.836	0.921	12.484	-0.490	-0.490	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.004	-0.015	17.060	0.016	0.016	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.742	-0.853	18.393	0.129	0.129	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.035	-0.014	13.987	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.013	-0.015	13.859	0.009	0.009	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.043	-0.041	15.110	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.999	1.012	14.663	-0.289	-0.289	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.020	-0.005	10.176	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.025	-0.015	13.356	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.863	-0.938	16.147	0.030	0.030	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.070	-0.037	13.805	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.017	0.007	13.269	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.006	0.016	15.697	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.925	0.962	16.850	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.887	-0.921	15.196	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.042	-0.050	17.132	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.028	0.028	19.750	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.047	-0.022	20.752	0.012	0.012	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.001	0.005	21.746	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.079	0.040	21.122	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.019	-0.014	22.281	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	216	HIS	0	0.009	-0.015	24.727	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.005	0.006	17.956	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.840	-0.921	20.712	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.050	-0.048	22.303	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.012	0.012	20.196	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.022	-0.005	16.138	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.073	-0.039	19.580	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.006	0.002	22.802	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.013	0.006	17.577	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.017	-0.001	19.084	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.787	0.891	19.999	0.012	0.012	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.015	0.011	20.747	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.047	-0.018	15.439	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.076	-0.045	16.762	0.009	0.009	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.052	-0.039	20.057	0.008	0.008	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.025	0.032	22.801	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.863	-0.910	24.365	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.014	-0.026	24.551	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.003	-0.005	25.806	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	HIS	0	-0.023	-0.010	26.120	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.003	0.010	26.233	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.005	-0.008	20.558	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.063	0.034	20.893	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.963	0.957	20.337	0.132	0.132	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.783	-0.886	17.123	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.029	0.012	15.777	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.012	0.009	15.776	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.015	-0.012	14.551	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.066	-0.018	11.462	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.036	-0.026	10.442	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	246	GLN	0	0.007	-0.006	12.230	0.057	0.057	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.025	0.010	2.480	-1.024	-0.354	0.991	-0.575	-1.087	-0.005
245	A	248	ARG	1	0.852	0.917	5.354	-0.633	-0.633	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.032	-0.005	9.324	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.047	0.034	12.450	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.921	0.953	12.606	0.056	0.056	0.000	0.000	0.000	0.000
249	A	253	PRO	0	0.022	0.039	17.809	0.011	0.011	0.000	0.000	0.000	0.000
250	A	254	PRO	0	0.000	0.002	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)