FMO DATABASE

FMODB ID: N96MQ

Calculation Name: 3ZXX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZXX

Chain ID: A

ChEMBL ID:

UniProt ID: Q52QI9

Base Structure: X-ray

Registration Date: 2023-06-26

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3446954.632274
FMO2-HF: Nuclear repulsion	3347179.712321
FMO2-HF: Total energy	-99774.919952
FMO2-MP2: Total energy	-100064.201109

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:11:LEU)

Summations of interaction energy for fragment #1(A:11:LEU)

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.
-4.477	0.063	0.078	-1.819	-2.799	-0.003

Interaction energy analysis for fragmet #1(A:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.023

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	13	GLY	0	0.048	0.021	3.788	-3.732	-0.813	-0.023	-1.548	-1.349	-0.002
4	A	14	ASP	-1	-0.827	-0.911	5.715	2.675	2.772	-0.001	-0.002	-0.093	0.000
5	A	15	HIS	0	0.015	0.000	8.355	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	16	ASN	0	-0.122	-0.079	11.663	-0.322	-0.322	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.058	-0.030	9.574	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.868	0.935	12.239	-0.312	-0.312	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.014	-0.003	11.777	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.001	-0.004	15.151	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.037	-0.014	16.925	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.017	-0.004	20.396	0.004	0.004	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.732	-0.839	23.898	0.000	0.000	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.050	-0.011	25.920	0.006	0.006	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.059	-0.041	26.714	0.007	0.007	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.003	0.009	21.743	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.828	-0.918	25.016	0.038	0.038	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.015	-0.027	21.679	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.011	0.006	22.818	0.011	0.011	0.000	0.000	0.000	0.000
20	A	30	HIS	0	-0.022	0.006	21.978	0.000	0.000	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.000	-0.016	21.590	0.010	0.010	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.039	-0.014	17.341	0.007	0.007	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.017	0.006	16.717	0.006	0.006	0.000	0.000	0.000	0.000
24	A	34	GLN	0	-0.022	0.000	18.198	0.047	0.047	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.015	0.004	15.885	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.021	-0.002	14.389	0.063	0.063	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.870	-0.927	14.340	0.424	0.424	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.011	0.009	16.130	0.004	0.004	0.000	0.000	0.000	0.000
29	A	39	THR	0	-0.020	-0.006	18.855	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.009	0.003	21.513	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.026	-0.006	23.843	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.000	0.003	26.769	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	43	THR	0	0.057	0.026	30.303	0.002	0.002	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.018	-0.008	32.446	0.002	0.002	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.001	-0.005	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	46	PRO	0	-0.022	-0.025	38.098	0.001	0.001	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.015	0.017	38.441	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.048	0.012	38.627	0.001	0.001	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.035	-0.009	39.181	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.818	0.893	36.604	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.022	-0.041	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.808	-0.846	35.291	0.006	0.006	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.075	0.032	32.458	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	54	PHE	0	-0.020	-0.015	29.310	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	MET	0	-0.086	0.002	27.769	0.005	0.005	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.004	-0.039	25.091	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.042	-0.023	27.475	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.021	0.013	24.404	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.036	0.021	23.317	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.014	-0.006	21.799	0.009	0.009	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.012	0.041	20.573	0.007	0.007	0.000	0.000	0.000	0.000
52	A	62	VAL	0	0.035	0.013	19.179	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.023	0.012	17.484	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.035	-0.030	16.047	0.003	0.003	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.038	0.023	14.166	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.055	-0.010	11.300	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.007	-0.018	11.124	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.034	0.028	13.279	0.042	0.042	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.032	-0.024	12.067	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.013	-0.004	9.142	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.941	-0.969	11.900	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.037	-0.004	14.903	0.021	0.021	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.019	-0.029	16.726	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.043	-0.030	15.314	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	75	PRO	0	0.005	0.012	11.486	0.022	0.022	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.045	0.052	11.623	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.073	-0.042	7.681	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.019	-0.019	6.699	-0.469	-0.469	0.000	0.000	0.000	0.000
69	A	79	PRO	0	0.002	0.009	7.289	0.227	0.227	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.016	-0.004	4.631	-0.702	-0.616	-0.001	-0.008	-0.077	0.000
71	A	81	CYS	0	-0.084	0.001	8.634	0.211	0.211	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.912	0.976	10.306	-0.496	-0.496	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.040	0.021	14.095	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.056	-0.041	16.181	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.042	0.017	19.590	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.016	-0.019	22.054	0.004	0.004	0.000	0.000	0.000	0.000
77	A	87	PRO	0	-0.012	0.021	24.913	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.017	-0.016	26.761	0.003	0.003	0.000	0.000	0.000	0.000
79	A	89	PHE	0	0.007	-0.005	28.840	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	90	SER	0	0.000	0.007	32.785	0.004	0.004	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.807	-0.888	35.727	0.025	0.025	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.866	-0.936	33.023	0.023	0.023	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.867	0.914	34.737	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.778	0.892	37.410	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.822	0.891	36.534	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.026	0.018	31.818	0.003	0.003	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.033	-0.045	35.227	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	98	GLN	0	0.003	-0.037	33.390	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.012	0.004	33.392	0.004	0.004	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.838	-0.892	33.684	0.040	0.040	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.021	0.013	27.035	0.006	0.006	0.000	0.000	0.000	0.000
92	A	102	ALA	0	-0.008	0.003	29.105	0.007	0.007	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.972	0.980	29.940	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	104	GLY	0	-0.019	-0.003	28.074	0.008	0.008	0.000	0.000	0.000	0.000
95	A	105	ILE	0	0.020	-0.002	25.158	0.012	0.012	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.913	-0.960	25.779	0.078	0.078	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.847	0.917	27.487	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.025	0.017	22.115	0.013	0.013	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.019	0.003	22.555	0.021	0.021	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.073	-0.048	24.000	0.014	0.014	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.034	-0.002	22.607	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	GLY	0	-0.020	-0.005	21.031	0.029	0.029	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.031	-0.022	18.136	0.037	0.037	0.000	0.000	0.000	0.000
104	A	114	HIS	0	0.051	0.039	14.609	0.005	0.005	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.007	-0.002	12.371	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.002	-0.007	16.474	0.014	0.014	0.000	0.000	0.000	0.000
107	A	117	ASN	0	0.046	0.045	17.360	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.020	-0.017	19.368	0.006	0.006	0.000	0.000	0.000	0.000
109	A	119	SER	0	0.041	0.004	21.267	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.025	0.021	23.333	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.030	-0.022	26.944	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.817	-0.898	29.652	0.010	0.010	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.027	-0.011	33.092	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.089	-0.046	34.452	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.964	-0.985	36.682	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.053	-0.047	35.550	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.010	0.006	33.458	0.000	0.000	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.809	-0.897	33.826	0.004	0.004	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.036	0.002	33.746	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.853	-0.902	35.832	0.018	0.018	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.011	-0.015	36.214	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	TRP	0	-0.006	-0.004	35.540	0.004	0.004	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.021	0.012	29.304	0.005	0.005	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.858	-0.927	31.051	0.029	0.029	0.000	0.000	0.000	0.000
125	A	135	ASN	0	-0.023	-0.015	31.728	0.003	0.003	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.031	0.020	29.124	0.005	0.005	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.032	0.016	26.518	0.009	0.009	0.000	0.000	0.000	0.000
128	A	138	SER	0	-0.026	-0.024	27.053	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.006	0.001	27.680	0.006	0.006	0.000	0.000	0.000	0.000
130	A	140	CYS	0	-0.022	-0.006	23.231	0.013	0.013	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.941	0.977	23.806	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.039	-0.014	25.258	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	143	ASN	0	-0.081	-0.047	24.165	0.007	0.007	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.048	-0.027	19.534	0.013	0.013	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.033	0.022	19.304	0.022	0.022	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.062	-0.021	15.104	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.014	0.010	18.352	0.007	0.007	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.011	0.000	16.211	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.015	-0.008	19.672	0.006	0.006	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.030	0.027	22.526	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.002	0.001	24.162	0.007	0.007	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.066	0.044	26.417	0.005	0.005	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.027	-0.006	27.439	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.042	0.007	30.147	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.054	0.039	31.839	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	CYS	0	-0.054	-0.018	32.847	0.003	0.003	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.781	-0.864	33.174	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.037	0.023	30.673	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	HIS	0	0.011	0.004	29.533	0.003	0.003	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.017	0.029	29.956	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.052	-0.020	26.000	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.010	0.000	25.445	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.017	0.002	26.284	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.000	0.022	28.479	0.001	0.001	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.017	-0.005	27.405	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.058	-0.028	24.271	0.008	0.008	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.000	0.020	22.925	0.011	0.011	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.037	-0.019	16.847	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.010	0.015	21.138	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.033	-0.015	18.629	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.064	0.023	21.557	0.008	0.008	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.030	-0.018	21.375	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	174	MET	0	-0.040	-0.016	17.597	0.012	0.012	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.734	-0.884	21.343	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.930	-0.967	18.991	-0.218	-0.218	0.000	0.000	0.000	0.000
166	A	177	HIS	0	-0.125	-0.050	20.082	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.046	-0.004	20.630	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	HIS	0	-0.002	-0.020	21.358	0.010	0.010	0.000	0.000	0.000	0.000
169	A	180	PRO	0	-0.033	-0.020	24.608	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.030	0.023	23.798	0.007	0.007	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.848	-0.934	27.331	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.012	0.002	25.332	0.007	0.007	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.012	0.000	26.204	0.003	0.003	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.070	-0.034	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.058	-0.056	28.294	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.063	0.049	30.146	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	SER	0	0.056	0.015	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	189	THR	0	-0.002	0.010	28.846	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.014	-0.035	26.033	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.815	-0.901	25.344	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	192	GLN	0	-0.079	-0.036	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	GLN	0	-0.082	-0.052	23.229	0.006	0.006	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.019	0.010	22.277	0.006	0.006	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.013	0.002	16.349	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.012	0.007	20.623	0.004	0.004	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.008	-0.004	16.270	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.013	0.000	14.989	0.019	0.019	0.000	0.000	0.000	0.000
188	A	199	GLY	0	0.041	-0.002	18.105	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.857	-0.917	21.093	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.875	-0.928	20.994	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.006	0.014	16.870	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.051	-0.027	16.703	0.021	0.021	0.000	0.000	0.000	0.000
193	A	204	GLY	0	0.048	0.009	17.718	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	205	ALA	0	-0.005	-0.011	19.654	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.817	0.905	22.018	0.049	0.049	0.000	0.000	0.000	0.000
196	A	207	PRO	0	-0.008	-0.022	25.765	0.005	0.005	0.000	0.000	0.000	0.000
197	A	208	GLY	0	-0.019	-0.001	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.006	-0.005	26.603	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	GLY	0	-0.022	-0.004	25.503	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	211	THR	0	-0.015	-0.009	20.760	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.839	-0.914	22.954	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.908	0.953	18.045	0.172	0.172	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.003	0.011	22.519	0.010	0.010	0.000	0.000	0.000	0.000
204	A	215	SER	0	0.047	0.015	22.783	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	216	GLY	0	-0.023	-0.020	23.949	0.012	0.012	0.000	0.000	0.000	0.000
206	A	217	THR	0	-0.013	-0.032	22.871	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.021	-0.002	22.029	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.002	0.007	20.189	0.009	0.009	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.053	0.028	18.120	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	221	THR	0	-0.041	-0.037	17.204	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	222	PRO	0	0.026	0.013	15.806	0.003	0.003	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.001	0.003	12.333	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	224	VAL	0	0.000	0.007	12.194	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.011	-0.021	12.799	0.013	0.013	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.034	0.021	10.317	0.078	0.078	0.000	0.000	0.000	0.000
216	A	227	VAL	0	-0.009	-0.017	8.188	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	ALA	0	0.017	0.004	8.485	0.043	0.043	0.000	0.000	0.000	0.000
218	A	229	ALA	0	0.050	0.018	8.981	0.088	0.088	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.015	0.008	3.126	-0.065	0.377	0.056	-0.064	-0.434	0.000
220	A	231	LEU	0	-0.029	-0.009	5.538	0.347	0.347	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.011	0.003	7.919	0.074	0.074	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.005	-0.026	5.052	0.135	0.135	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.806	-0.866	4.477	0.173	0.416	-0.001	-0.019	-0.223	0.000
224	A	235	GLN	0	-0.027	-0.020	5.879	-0.148	-0.148	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.044	0.030	9.378	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.774	0.854	4.484	-0.603	-0.450	-0.001	-0.007	-0.145	0.000
227	A	238	ARG	1	0.783	0.888	8.197	-0.311	-0.311	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.005	0.013	10.338	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.848	-0.902	12.355	0.113	0.113	0.000	0.000	0.000	0.000
230	A	241	THR	0	0.003	-0.015	13.461	0.069	0.069	0.000	0.000	0.000	0.000
231	A	242	PRO	0	-0.016	-0.007	12.832	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	243	ASP	-1	-0.847	-0.908	14.234	0.100	0.100	0.000	0.000	0.000	0.000
233	A	244	PRO	0	0.030	0.008	15.192	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	245	GLN	0	0.003	0.004	16.230	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.905	0.966	14.185	-0.163	-0.163	0.000	0.000	0.000	0.000
236	A	247	VAL	0	-0.018	-0.011	11.977	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.882	0.938	14.321	-0.063	-0.063	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.043	-0.019	17.086	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.024	0.013	12.684	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.019	-0.005	11.596	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.018	0.010	14.913	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.031	-0.031	17.460	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.034	-0.031	14.207	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.011	0.029	16.233	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.015	-0.008	15.902	0.011	0.011	0.000	0.000	0.000	0.000
246	A	257	PRO	0	0.033	0.021	19.386	0.004	0.004	0.000	0.000	0.000	0.000
247	A	258	CYS	0	-0.077	-0.014	22.961	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.002	-0.011	30.074	0.001	0.001	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.786	0.842	29.160	0.033	0.033	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.853	0.931	28.916	0.057	0.057	0.000	0.000	0.000	0.000
251	A	270	LEU	0	0.011	0.010	23.480	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	271	ALA	0	-0.002	0.008	22.165	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	GLY	0	-0.006	0.000	21.159	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.811	0.892	18.879	0.153	0.153	0.000	0.000	0.000	0.000
255	A	274	LEU	0	0.028	0.009	12.502	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.010	-0.007	12.949	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	276	VAL	0	0.051	0.027	6.624	0.021	0.021	0.000	0.000	0.000	0.000
258	A	277	SER	0	0.023	0.009	8.134	0.003	0.003	0.000	0.000	0.000	0.000
259	A	278	GLY	0	0.037	0.012	9.147	0.039	0.039	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.047	0.019	10.036	0.033	0.033	0.000	0.000	0.000	0.000
261	A	280	PHE	0	0.027	-0.004	3.402	-0.656	-0.056	0.049	-0.171	-0.478	-0.001
262	A	281	THR	0	-0.115	-0.065	8.107	0.048	0.048	0.000	0.000	0.000	0.000
263	A	282	LEU	0	-0.002	-0.001	10.961	0.032	0.032	0.000	0.000	0.000	0.000
264	A	283	LEU	0	-0.021	0.002	8.060	0.026	0.026	0.000	0.000	0.000	0.000
265	A	284	LYS	1	0.873	0.940	8.818	0.305	0.305	0.000	0.000	0.000	0.000
266	A	285	GLY	0	-0.006	0.005	11.209	0.007	0.007	0.000	0.000	0.000	0.000
267	A	286	GLY	0	-0.036	-0.009	13.870	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	287	ASN	0	0.002	-0.014	15.138	0.007	0.007	0.000	0.000	0.000	0.000
269	A	288	MET	0	-0.036	0.015	14.956	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LEU)