FMO DATABASE

FMODB ID: VQG51

Calculation Name: 1ZD8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZD8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UIJ7

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	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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2411337.461452
FMO2-HF: Nuclear repulsion	2328467.056229
FMO2-HF: Total energy	-82870.405222
FMO2-MP2: Total energy	-83117.074741

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:6:LEU)

Summations of interaction energy for fragment #1(A:6: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.
-8.143	-0.039	7.76	-4.526	-11.337	-0.04

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.007

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	8	ARG	1	0.829	0.920	2.689	1.021	4.005	0.728	-1.360	-2.351	0.003
4	A	9	ALA	0	0.035	0.021	6.567	0.413	0.413	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.003	0.010	9.431	0.093	0.093	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.014	0.000	12.779	0.030	0.030	0.000	0.000	0.000	0.000
7	A	12	MET	0	-0.019	-0.010	15.925	0.031	0.031	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.072	0.017	19.561	0.010	0.010	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.027	0.025	23.030	0.001	0.001	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.027	-0.010	25.979	0.003	0.003	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.087	0.045	27.547	0.004	0.004	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.027	-0.022	24.617	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.038	0.010	24.829	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.791	0.893	18.905	0.268	0.268	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.055	0.034	19.842	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.002	-0.007	20.342	0.006	0.006	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.003	0.001	17.079	0.016	0.016	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.032	-0.017	15.627	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.025	0.022	15.555	0.016	0.016	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.860	0.929	17.146	0.077	0.077	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.027	0.003	11.580	0.029	0.029	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.003	-0.024	12.455	0.028	0.028	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.080	-0.037	13.442	0.051	0.051	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.007	0.012	14.298	0.041	0.041	0.000	0.000	0.000	0.000
25	A	30	PHE	0	-0.041	0.009	8.955	0.000	0.000	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.807	-0.869	5.517	0.775	0.775	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.032	-0.026	5.711	0.267	0.267	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.772	0.876	6.738	-0.360	-0.360	0.000	0.000	0.000	0.000
29	A	34	HIS	0	-0.047	-0.036	8.769	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.004	0.003	9.374	0.039	0.039	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.028	-0.031	13.223	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.008	-0.015	16.874	0.031	0.031	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.003	-0.005	18.489	0.020	0.020	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.795	-0.865	19.080	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.047	0.046	16.479	0.021	0.021	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.027	-0.015	19.553	0.016	0.016	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.843	0.894	22.529	0.121	0.121	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.785	-0.857	20.707	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.001	-0.011	20.609	0.018	0.018	0.000	0.000	0.000	0.000
40	A	45	MET	0	-0.063	-0.017	24.314	0.007	0.007	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.048	-0.008	25.665	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.780	0.852	21.202	0.073	0.073	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.001	0.012	27.194	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.013	-0.012	24.488	0.000	0.000	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.862	-0.936	27.742	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.022	-0.014	23.187	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.038	0.024	26.426	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.014	0.002	27.611	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.020	-0.004	27.753	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.007	-0.019	26.383	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.861	0.895	28.410	0.060	0.060	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.001	0.015	31.407	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.025	-0.013	30.223	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.004	-0.010	27.016	0.000	0.000	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.811	-0.884	31.493	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.047	-0.016	34.567	0.005	0.005	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.012	0.005	33.558	0.000	0.000	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.797	0.891	32.153	0.083	0.083	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.013	-0.004	26.600	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.033	0.018	24.343	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.031	0.020	26.237	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.748	-0.844	24.197	-0.207	-0.207	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.785	-0.867	22.972	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.017	-0.007	23.255	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.019	-0.003	20.486	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	THR	0	0.003	-0.017	18.668	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.813	0.883	18.307	0.134	0.134	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.020	-0.002	18.684	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.028	0.013	15.285	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.027	0.000	13.902	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.017	0.002	13.928	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.861	-0.942	12.382	-0.269	-0.269	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.026	0.000	9.135	0.020	0.020	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.873	0.939	8.680	0.164	0.164	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.047	-0.017	9.191	0.037	0.037	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.023	0.014	7.202	0.097	0.097	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.019	0.002	4.918	-0.197	-0.197	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.002	0.004	2.741	-1.996	-0.686	1.076	-0.742	-1.644	-0.009
79	A	84	TYR	0	0.031	0.016	2.541	-1.023	0.268	2.046	-0.734	-2.604	-0.008
80	A	85	SER	0	0.045	0.037	2.537	-4.423	-2.065	3.876	-1.910	-4.323	-0.026
81	A	86	TRP	0	-0.061	-0.053	3.433	0.120	0.281	0.034	0.220	-0.415	0.000
82	A	87	LEU	0	0.012	0.008	6.557	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.023	0.020	9.505	0.139	0.139	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.745	-0.841	12.234	-0.238	-0.238	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.017	-0.012	15.859	0.034	0.034	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.015	0.023	14.715	0.040	0.040	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.037	0.032	15.322	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.818	0.882	18.145	0.184	0.184	0.000	0.000	0.000	0.000
89	A	94	THR	0	0.006	-0.025	21.728	0.012	0.012	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.047	0.019	21.960	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	96	PRO	0	0.057	0.024	22.257	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.015	-0.015	19.479	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.017	0.001	17.848	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.854	-0.913	17.651	-0.294	-0.294	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.055	-0.035	18.427	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.002	0.005	11.625	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.850	-0.918	13.724	-0.614	-0.614	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.800	0.886	14.733	0.269	0.269	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.053	-0.011	13.776	0.044	0.044	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.019	-0.026	8.622	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.007	0.016	8.573	0.173	0.173	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.012	-0.014	8.544	-0.260	-0.260	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.791	-0.895	6.178	-2.818	-2.818	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.072	-0.049	9.709	0.224	0.224	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.011	0.004	11.842	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.032	0.026	12.644	0.072	0.072	0.000	0.000	0.000	0.000
107	A	112	ASN	0	0.006	-0.015	16.105	0.019	0.019	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.030	-0.009	19.506	0.019	0.019	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.021	-0.014	22.451	0.014	0.014	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.005	0.000	25.848	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.025	0.005	28.640	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.036	0.013	32.264	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.754	-0.874	33.567	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.012	0.017	32.284	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	ILE	0	-0.046	-0.021	28.837	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.868	0.904	32.356	0.073	0.073	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.067	-0.016	35.712	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.845	0.902	27.779	0.094	0.094	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.087	-0.048	31.241	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.038	-0.024	35.101	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.018	0.023	37.743	0.004	0.004	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.891	0.962	36.538	0.047	0.047	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.013	0.011	39.956	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.033	-0.022	40.767	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	HIS	0	0.062	0.045	44.866	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	PRO	0	-0.018	-0.021	47.825	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.010	0.011	48.848	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.052	-0.056	48.777	0.002	0.002	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.008	0.015	44.707	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.826	0.883	43.563	0.016	0.016	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.025	-0.010	39.043	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.008	-0.012	42.492	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.000	-0.001	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.012	-0.009	40.502	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.824	-0.905	36.418	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.083	-0.037	34.153	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.066	-0.045	39.417	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.067	0.044	42.303	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.013	0.017	45.156	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.778	0.871	47.894	0.019	0.019	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.022	-0.015	51.540	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.015	0.003	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.021	0.015	49.766	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.006	0.006	50.903	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.715	-0.801	50.078	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.802	-0.900	49.529	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.079	-0.027	52.017	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.026	-0.039	53.623	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.006	0.016	55.120	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.875	-0.919	54.063	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	156	PRO	0	-0.012	-0.019	53.244	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.041	-0.004	47.016	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.032	-0.017	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.005	-0.026	41.547	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.772	0.855	34.712	0.057	0.057	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.759	-0.890	40.740	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.910	-0.943	35.713	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.803	-0.877	36.552	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.850	0.940	38.448	0.048	0.048	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.023	0.000	39.817	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.859	-0.932	40.038	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.045	-0.035	36.802	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.008	0.000	34.966	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.001	-0.005	35.269	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.980	0.998	36.180	0.072	0.072	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.942	0.970	29.126	0.092	0.092	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.032	-0.019	30.679	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.890	0.935	31.491	0.099	0.099	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.046	0.031	31.937	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.012	-0.003	23.416	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.803	-0.867	27.576	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.912	-0.961	28.957	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	178	GLN	0	-0.004	0.010	26.373	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.016	-0.028	23.445	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.888	0.936	24.626	0.128	0.128	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.024	0.000	26.109	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.001	0.014	20.127	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.006	-0.005	21.261	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.837	-0.903	22.343	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	185	TYR	0	0.033	0.016	18.148	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.068	0.004	15.589	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.027	-0.001	18.810	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.810	0.894	21.339	0.226	0.226	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.794	0.895	16.561	0.495	0.495	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.002	0.015	17.298	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.001	0.001	13.334	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.099	-0.038	15.089	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.863	-0.929	16.175	-0.288	-0.288	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.037	-0.024	18.034	0.005	0.005	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.065	0.036	16.575	0.034	0.034	0.000	0.000	0.000	0.000
191	A	196	SER	0	0.007	-0.004	22.164	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.024	-0.011	25.883	0.009	0.009	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.008	-0.032	28.331	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.731	-0.821	29.469	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	200	THR	0	0.038	0.009	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.029	0.011	24.411	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.851	0.923	25.872	0.070	0.070	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.003	0.019	21.796	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	TRP	0	0.044	0.007	16.165	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.018	0.009	19.559	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	206	TYR	0	0.028	0.021	19.963	0.004	0.004	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.019	-0.002	15.277	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	208	TYR	0	-0.036	-0.029	15.235	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.035	0.013	15.370	0.018	0.018	0.000	0.000	0.000	0.000
205	A	210	PHE	0	-0.012	-0.012	13.078	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.007	-0.001	9.775	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	212	GLN	0	-0.011	0.006	10.279	0.059	0.059	0.000	0.000	0.000	0.000
208	A	213	THR	0	-0.034	-0.010	10.568	0.060	0.060	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.858	0.934	7.014	0.674	0.674	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.006	-0.005	5.091	-0.541	-0.541	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.015	0.017	5.412	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	217	GLN	0	-0.047	-0.047	8.283	0.026	0.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)