FMO DATABASE

FMODB ID: 85KZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3441369.76577
FMO2-HF: Nuclear repulsion	3341595.283988
FMO2-HF: Total energy	-99774.481782
FMO2-MP2: Total energy	-100063.822794

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.
-2.669	1.079	-0.02	-1.464	-2.265	-0.002

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 : -0.013 / 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	0.054	0.030	3.578	-2.904	-0.209	-0.028	-1.324	-1.343	-0.002
4	A	14	ASP	-1	-0.823	-0.910	5.646	2.795	2.795	0.000	0.000	0.000	0.000
5	A	15	HIS	0	0.019	0.001	8.301	-0.242	-0.242	0.000	0.000	0.000	0.000
6	A	16	ASN	0	-0.141	-0.085	11.583	-0.290	-0.290	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.053	-0.027	9.674	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.882	0.944	12.258	-0.242	-0.242	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.027	0.014	12.300	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.006	-0.002	15.423	0.009	0.009	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.017	-0.006	17.093	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.013	-0.003	20.534	0.010	0.010	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.758	-0.848	24.135	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.021	-0.015	26.167	0.007	0.007	0.000	0.000	0.000	0.000
15	A	25	PRO	0	-0.049	-0.032	26.984	0.005	0.005	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.006	0.012	21.948	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.842	-0.929	25.190	0.026	0.026	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.006	-0.025	21.868	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.006	0.011	22.863	0.011	0.011	0.000	0.000	0.000	0.000
20	A	30	HIS	0	-0.023	0.009	21.713	0.002	0.002	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.021	-0.010	21.568	0.010	0.010	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.059	-0.023	17.230	0.011	0.011	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.029	0.013	16.484	0.004	0.004	0.000	0.000	0.000	0.000
24	A	34	GLN	0	0.000	0.016	18.126	0.039	0.039	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.008	-0.009	15.572	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.025	-0.006	14.192	0.064	0.064	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.869	-0.915	14.210	0.401	0.401	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.002	0.006	16.029	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	39	THR	0	-0.040	-0.016	18.846	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.012	0.008	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.025	-0.011	23.857	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.004	0.004	26.961	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	43	THR	0	0.046	0.025	30.618	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.031	-0.006	32.568	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.017	0.000	35.196	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	46	PRO	0	0.040	0.028	37.879	0.001	0.001	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.086	-0.049	39.027	0.000	0.000	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.028	-0.001	39.462	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.010	-0.010	39.854	0.000	0.000	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.842	0.903	37.133	0.009	0.009	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.036	-0.042	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.801	-0.845	35.403	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.089	0.038	32.353	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	54	PHE	0	-0.040	-0.023	30.120	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	55	MET	0	-0.056	0.003	28.530	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.008	-0.036	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.031	-0.019	27.624	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.006	0.010	24.594	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.049	0.026	23.693	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.024	-0.006	22.175	0.005	0.005	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.007	0.035	20.701	0.002	0.002	0.000	0.000	0.000	0.000
52	A	62	VAL	0	0.049	0.026	19.348	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.015	0.010	17.807	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.028	-0.031	16.316	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.033	0.028	14.296	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.042	-0.006	11.708	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.007	-0.015	11.348	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.033	0.032	13.426	0.054	0.054	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.038	-0.031	11.832	0.010	0.010	0.000	0.000	0.000	0.000
60	A	70	PRO	0	-0.007	-0.008	8.785	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.937	-0.969	11.483	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.032	-0.005	14.664	0.019	0.019	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.020	-0.030	16.567	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.048	-0.033	15.717	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.008	0.010	11.471	0.019	0.019	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.038	0.041	11.724	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.080	-0.054	7.776	-0.155	-0.155	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.047	-0.034	6.893	-0.449	-0.449	0.000	0.000	0.000	0.000
69	A	79	PRO	0	-0.019	-0.001	6.916	0.209	0.209	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.019	-0.008	4.976	-0.300	-0.198	-0.001	-0.004	-0.097	0.000
71	A	81	CYS	0	-0.066	0.001	8.876	0.091	0.091	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.975	1.008	10.549	-0.391	-0.391	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.015	-0.009	14.268	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.053	-0.034	16.419	0.003	0.003	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.030	0.008	19.777	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.022	-0.019	22.365	0.006	0.006	0.000	0.000	0.000	0.000
77	A	87	PRO	0	-0.009	0.017	25.142	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.004	-0.014	27.261	0.003	0.003	0.000	0.000	0.000	0.000
79	A	89	PHE	0	0.015	0.009	29.201	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	90	SER	0	0.004	0.003	33.077	0.004	0.004	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.817	-0.899	35.847	0.012	0.012	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.867	-0.944	33.611	0.008	0.008	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.850	0.903	35.188	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.804	0.916	37.916	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.824	0.894	37.011	0.010	0.010	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.031	0.019	31.867	0.003	0.003	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.016	-0.023	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	98	GLN	0	-0.020	-0.045	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.020	-0.004	34.006	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.837	-0.891	33.844	0.018	0.018	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.017	0.009	27.610	0.004	0.004	0.000	0.000	0.000	0.000
92	A	102	ALA	0	-0.002	-0.004	29.605	0.004	0.004	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.976	0.996	30.531	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.010	0.009	28.565	0.007	0.007	0.000	0.000	0.000	0.000
95	A	105	ILE	0	0.014	-0.005	25.633	0.008	0.008	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.911	-0.956	26.076	0.046	0.046	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.834	0.915	27.725	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.021	0.012	22.450	0.012	0.012	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.014	-0.001	22.883	0.015	0.015	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.071	-0.048	24.181	0.014	0.014	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.041	0.000	23.185	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	GLY	0	-0.023	-0.012	21.116	0.024	0.024	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.036	-0.013	18.419	0.026	0.026	0.000	0.000	0.000	0.000
104	A	114	HIS	0	0.034	0.028	14.829	0.005	0.005	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.010	-0.007	12.760	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.006	-0.003	16.851	0.018	0.018	0.000	0.000	0.000	0.000
107	A	117	ASN	0	0.028	0.032	17.763	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	118	ILE	0	0.001	-0.012	19.782	0.011	0.011	0.000	0.000	0.000	0.000
109	A	119	SER	0	0.023	-0.003	21.427	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.010	0.018	23.679	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.020	-0.020	27.162	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.811	-0.892	29.861	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.044	-0.022	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.084	-0.038	34.863	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.963	-0.978	37.128	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.070	-0.060	35.728	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.003	0.004	34.036	0.000	0.000	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.790	-0.885	34.428	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.022	-0.007	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.875	-0.925	36.337	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.010	-0.008	36.570	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	TRP	0	-0.010	-0.009	35.963	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.028	0.008	30.104	0.003	0.003	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.858	-0.928	31.744	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	135	ASN	0	-0.035	-0.022	32.204	0.000	0.000	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.017	0.012	29.748	0.004	0.004	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.017	0.003	26.861	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	SER	0	-0.022	-0.022	27.478	0.000	0.000	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.004	0.009	28.031	0.004	0.004	0.000	0.000	0.000	0.000
130	A	140	CYS	0	0.001	0.008	23.562	0.009	0.009	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.958	0.990	24.120	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.056	-0.030	25.567	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ASN	0	-0.073	-0.045	24.592	0.009	0.009	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.051	-0.020	19.768	0.004	0.004	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.034	0.022	19.655	0.014	0.014	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.065	-0.027	15.763	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.016	0.012	18.947	0.004	0.004	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.025	0.007	16.646	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.006	-0.012	20.119	0.008	0.008	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.021	0.026	23.064	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.006	0.000	24.202	0.009	0.009	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.071	0.046	26.437	0.008	0.008	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.013	-0.013	27.458	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.063	0.022	30.182	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.053	0.040	32.072	0.002	0.002	0.000	0.000	0.000	0.000
146	A	156	CYS	0	-0.075	-0.029	33.282	0.006	0.006	0.000	0.000	0.000	0.000
147	A	157	ASP	-1	-0.800	-0.870	33.405	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.048	0.030	30.940	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.009	-0.012	29.533	0.004	0.004	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.006	0.036	30.451	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.050	-0.022	26.513	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.009	-0.002	25.921	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.005	-0.002	26.780	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.015	0.028	28.823	0.002	0.002	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.041	0.008	27.837	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.073	-0.040	24.530	0.006	0.006	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.009	0.023	23.234	0.003	0.003	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.043	-0.017	17.083	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.005	0.011	21.506	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.029	-0.015	18.616	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.056	0.019	21.513	0.013	0.013	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.035	-0.024	21.241	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	174	MET	0	-0.030	-0.011	17.564	0.016	0.016	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.770	-0.905	21.438	-0.153	-0.153	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.900	-0.950	19.600	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	177	HIS	0	-0.137	-0.055	20.133	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.065	-0.026	20.801	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	HIS	0	-0.024	-0.027	21.508	0.009	0.009	0.000	0.000	0.000	0.000
169	A	180	PRO	0	-0.030	-0.013	24.708	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.028	0.016	23.882	0.008	0.008	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.845	-0.931	27.322	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.020	-0.009	25.559	0.006	0.006	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.008	0.015	26.115	0.002	0.002	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.088	-0.037	28.267	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.016	-0.025	28.520	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.059	0.038	30.459	0.001	0.001	0.000	0.000	0.000	0.000
177	A	188	SER	0	0.052	0.004	30.894	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	THR	0	0.018	0.017	29.472	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.003	-0.027	26.704	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.893	-0.942	25.980	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	192	GLN	0	-0.061	-0.028	26.372	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	GLN	0	-0.096	-0.063	23.628	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.033	0.020	22.891	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.013	-0.002	16.582	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.022	0.001	20.690	0.005	0.005	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.013	-0.005	16.238	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.009	0.003	14.961	0.023	0.023	0.000	0.000	0.000	0.000
188	A	199	GLY	0	0.038	-0.004	18.077	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.859	-0.928	20.963	-0.119	-0.119	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.883	-0.948	21.223	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	202	ILE	0	-0.007	0.001	17.013	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.066	-0.038	16.868	0.022	0.022	0.000	0.000	0.000	0.000
193	A	204	GLY	0	0.060	0.012	17.944	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	205	ALA	0	-0.012	-0.015	19.929	0.006	0.006	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.821	0.904	22.054	0.050	0.050	0.000	0.000	0.000	0.000
196	A	207	PRO	0	-0.006	-0.017	25.842	0.006	0.006	0.000	0.000	0.000	0.000
197	A	208	GLY	0	-0.012	0.000	27.524	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.014	-0.003	26.222	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	GLY	0	-0.016	-0.003	25.469	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	211	THR	0	-0.033	-0.025	20.669	0.005	0.005	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.827	-0.908	23.106	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.888	0.950	17.878	0.180	0.180	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.011	0.024	22.651	0.010	0.010	0.000	0.000	0.000	0.000
204	A	215	SER	0	0.066	0.048	22.849	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	216	GLY	0	-0.017	-0.016	23.867	0.013	0.013	0.000	0.000	0.000	0.000
206	A	217	THR	0	-0.015	-0.027	22.857	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.020	0.001	22.175	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.006	0.002	20.009	0.004	0.004	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.049	0.030	18.052	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	221	THR	0	-0.017	-0.030	17.149	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	222	PRO	0	0.021	0.012	16.073	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	223	ILE	0	0.008	0.012	12.327	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	224	VAL	0	-0.002	0.005	12.212	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.018	-0.024	13.209	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.026	0.015	10.869	0.046	0.046	0.000	0.000	0.000	0.000
216	A	227	VAL	0	-0.009	-0.016	8.492	-0.081	-0.081	0.000	0.000	0.000	0.000
217	A	228	ALA	0	0.006	-0.001	8.986	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	229	ALA	0	0.053	0.018	9.385	0.066	0.066	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.019	0.012	3.578	-0.080	0.253	0.008	-0.064	-0.278	0.000
220	A	231	LEU	0	-0.036	-0.013	5.796	0.219	0.219	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.008	0.003	8.095	0.112	0.112	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.012	-0.033	5.314	0.153	0.153	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.808	-0.868	4.654	0.289	0.489	-0.001	-0.010	-0.188	0.000
224	A	235	GLN	0	-0.016	-0.013	6.207	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.048	0.031	9.394	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.780	0.862	4.730	-0.567	-0.447	-0.001	-0.004	-0.116	0.000
227	A	238	ARG	1	0.783	0.881	8.372	-0.173	-0.173	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.010	0.013	10.469	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.862	-0.916	12.700	0.027	0.027	0.000	0.000	0.000	0.000
230	A	241	THR	0	-0.023	-0.025	13.752	0.051	0.051	0.000	0.000	0.000	0.000
231	A	242	PRO	0	-0.011	-0.003	12.868	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	243	ASP	-1	-0.845	-0.918	14.493	0.036	0.036	0.000	0.000	0.000	0.000
233	A	244	PRO	0	0.026	0.004	15.442	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	245	GLN	0	0.007	0.004	16.469	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.928	0.990	14.630	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	247	VAL	0	-0.006	-0.009	12.205	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.890	0.948	14.611	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.031	-0.019	17.388	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.019	0.017	12.684	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.021	0.004	11.934	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.022	-0.003	15.263	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.037	-0.023	17.817	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.041	-0.043	14.472	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.001	0.030	16.479	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.026	-0.012	16.277	0.015	0.015	0.000	0.000	0.000	0.000
246	A	257	PRO	0	0.057	0.036	19.930	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	CYS	0	-0.065	-0.003	22.800	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.006	-0.011	29.923	0.002	0.002	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.831	0.886	29.279	0.053	0.053	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.855	0.921	28.972	0.074	0.074	0.000	0.000	0.000	0.000
251	A	270	LEU	0	-0.015	-0.007	23.694	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	271	ALA	0	0.013	0.016	22.183	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	GLY	0	0.008	0.002	21.555	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.838	0.912	18.895	0.175	0.175	0.000	0.000	0.000	0.000
255	A	274	LEU	0	0.029	0.010	12.632	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.001	-0.004	13.372	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	276	VAL	0	0.052	0.024	7.282	0.009	0.009	0.000	0.000	0.000	0.000
258	A	277	SER	0	0.018	0.006	8.451	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	278	GLY	0	0.034	0.005	9.446	0.031	0.031	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.070	0.026	10.212	0.038	0.038	0.000	0.000	0.000	0.000
261	A	280	PHE	0	0.003	-0.010	3.901	-0.322	-0.024	0.003	-0.058	-0.243	0.000
262	A	281	THR	0	-0.106	-0.057	8.394	0.070	0.070	0.000	0.000	0.000	0.000
263	A	282	LEU	0	0.005	-0.002	11.210	0.041	0.041	0.000	0.000	0.000	0.000
264	A	283	LEU	0	-0.017	0.012	7.976	0.036	0.036	0.000	0.000	0.000	0.000
265	A	284	LYS	1	0.865	0.940	9.130	0.319	0.319	0.000	0.000	0.000	0.000
266	A	285	GLY	0	-0.009	0.002	11.892	0.013	0.013	0.000	0.000	0.000	0.000
267	A	286	GLY	0	-0.039	-0.013	14.148	0.006	0.006	0.000	0.000	0.000	0.000
268	A	287	ASN	0	-0.006	-0.022	15.335	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	MET	0	-0.032	0.024	14.972	-0.017	-0.017	0.000	0.000	0.000	0.000

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