FMO DATABASE

FMODB ID: YVGZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2405986.528777
FMO2-HF: Nuclear repulsion	2323116.390841
FMO2-HF: Total energy	-82870.137936
FMO2-MP2: Total energy	-83116.892499

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.
-9.724	0.39	5.944	-4.86	-11.198	-0.03

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 : -0.002 / q_NPA : 0.005

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	0.862	0.936	2.588	-0.656	3.177	0.614	-1.720	-2.727	0.006
4	A	9	ALA	0	0.025	0.009	6.197	0.218	0.218	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.004	0.017	9.269	0.121	0.121	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.027	-0.004	12.650	0.009	0.009	0.000	0.000	0.000	0.000
7	A	12	MET	0	-0.037	-0.022	15.481	0.024	0.024	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.065	0.015	19.045	0.007	0.007	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.023	0.026	22.443	0.005	0.005	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.018	0.001	25.613	0.003	0.003	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.079	0.034	27.250	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.039	-0.030	24.204	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.021	0.005	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.861	0.929	18.376	0.230	0.230	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.043	0.033	19.598	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.003	-0.006	20.255	0.004	0.004	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.011	-0.002	17.351	0.014	0.014	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.029	-0.013	15.820	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.021	0.023	15.616	0.015	0.015	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.845	0.917	16.913	0.079	0.079	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.017	0.001	11.777	0.024	0.024	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.014	-0.029	12.090	0.021	0.021	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.076	-0.034	12.791	0.048	0.048	0.000	0.000	0.000	0.000
24	A	29	HIS	0	-0.026	-0.012	14.454	0.043	0.043	0.000	0.000	0.000	0.000
25	A	30	PHE	0	-0.044	-0.007	9.074	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.876	-0.912	5.700	0.611	0.611	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.047	-0.041	5.603	0.256	0.256	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.856	0.930	6.829	-0.404	-0.404	0.000	0.000	0.000	0.000
29	A	34	HIS	0	-0.036	-0.029	8.830	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.004	0.004	9.155	0.032	0.032	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.006	-0.018	12.905	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.020	0.001	16.491	0.024	0.024	0.000	0.000	0.000	0.000
33	A	38	GLY	0	-0.013	-0.005	18.538	0.018	0.018	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.780	-0.867	18.889	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.037	0.042	16.428	0.017	0.017	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.036	-0.030	19.509	0.014	0.014	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.859	0.904	22.547	0.096	0.096	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.800	-0.869	20.776	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.018	-0.017	20.486	0.015	0.015	0.000	0.000	0.000	0.000
40	A	45	MET	0	-0.059	-0.017	24.198	0.006	0.006	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.051	-0.011	25.832	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.800	0.871	21.077	0.043	0.043	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.010	0.025	27.155	0.003	0.003	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.035	-0.022	24.271	0.000	0.000	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.854	-0.937	27.535	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.025	-0.018	23.352	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.035	0.021	26.397	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.013	0.007	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.000	-0.001	27.726	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.006	-0.022	26.361	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.875	0.908	28.439	0.046	0.046	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.006	0.015	31.376	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.025	-0.020	30.221	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.010	-0.007	26.809	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.816	-0.888	31.253	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.049	-0.007	34.563	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.002	0.001	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.795	0.898	32.266	0.069	0.069	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.014	-0.008	26.882	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.023	0.011	24.793	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.025	0.022	26.424	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.751	-0.858	24.314	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.786	-0.870	23.359	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.019	-0.012	23.564	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.006	0.003	20.437	0.001	0.001	0.000	0.000	0.000	0.000
66	A	71	THR	0	0.002	-0.018	18.753	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.824	0.897	18.435	0.108	0.108	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.017	-0.002	18.683	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.015	0.007	15.579	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.035	0.007	14.007	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	76	HIS	0	0.003	0.004	13.712	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.888	-0.958	12.686	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.022	0.002	9.306	0.016	0.016	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.864	0.942	8.968	0.125	0.125	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.075	-0.032	10.060	0.047	0.047	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.027	0.013	7.385	0.064	0.064	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.005	0.011	4.771	-0.196	-0.091	-0.001	-0.011	-0.093	0.000
78	A	83	GLN	0	0.022	0.019	2.954	-1.338	0.045	0.708	-0.665	-1.426	-0.007
79	A	84	TYR	0	0.013	0.007	2.856	-1.568	-0.005	1.801	-0.912	-2.453	-0.010
80	A	85	SER	0	0.060	0.048	2.518	-4.164	-0.924	2.775	-1.974	-4.040	-0.019
81	A	86	TRP	0	-0.071	-0.054	3.275	0.121	0.080	0.048	0.429	-0.436	0.000
82	A	87	LEU	0	0.011	0.008	6.376	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.015	0.008	9.744	0.121	0.121	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.746	-0.841	12.076	-0.222	-0.222	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.023	-0.022	15.600	0.035	0.035	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.005	0.011	14.898	0.033	0.033	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.027	0.022	15.283	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.856	0.901	18.214	0.159	0.159	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.013	-0.033	21.701	0.008	0.008	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.059	0.021	21.926	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	PRO	0	0.058	0.022	22.188	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.029	-0.016	19.507	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.026	0.004	17.791	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.870	-0.922	17.489	-0.272	-0.272	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.071	-0.050	18.582	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.002	-0.001	11.904	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.872	-0.931	13.718	-0.573	-0.573	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.830	0.922	14.916	0.245	0.245	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.061	-0.010	13.525	0.034	0.034	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.016	-0.028	8.557	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.020	0.027	8.269	0.220	0.220	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.035	-0.025	8.054	-0.357	-0.357	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.834	-0.922	6.063	-2.634	-2.634	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.078	-0.044	9.484	0.213	0.213	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.016	0.017	11.442	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.021	0.028	12.870	0.054	0.054	0.000	0.000	0.000	0.000
107	A	112	ASN	0	0.012	-0.007	16.262	0.025	0.025	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.027	-0.010	19.420	0.016	0.016	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.030	-0.025	22.339	0.012	0.012	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.004	-0.004	25.676	0.011	0.011	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.025	0.009	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.052	0.013	31.991	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.775	-0.886	33.443	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.002	0.010	32.189	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	ILE	0	-0.026	-0.012	28.619	0.004	0.004	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.873	0.918	32.309	0.072	0.072	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.060	-0.020	35.539	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.876	0.929	27.936	0.092	0.092	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.102	-0.064	30.658	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.040	-0.013	34.569	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.015	0.026	37.368	0.004	0.004	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.884	0.956	36.308	0.042	0.042	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.017	0.015	39.792	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.027	-0.025	40.644	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	HIS	0	0.065	0.041	44.706	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	PRO	0	-0.033	-0.028	47.313	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.010	0.016	48.263	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.038	-0.044	48.668	0.001	0.001	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.020	0.018	44.880	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.810	0.878	43.536	0.015	0.015	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.032	-0.017	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.008	-0.013	42.459	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.026	0.014	36.474	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.015	-0.015	40.548	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.846	-0.916	36.115	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.098	-0.047	34.081	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.069	-0.041	39.547	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.049	0.033	42.620	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.013	0.009	45.124	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.839	0.894	48.390	0.016	0.016	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.006	0.003	51.398	0.000	0.000	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.018	-0.004	49.802	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.007	0.004	49.730	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.008	0.000	50.844	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.717	-0.804	50.031	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.817	-0.894	50.070	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.080	-0.031	52.178	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.017	-0.043	53.496	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.009	0.020	54.982	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.897	-0.925	53.962	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	156	PRO	0	0.005	-0.010	52.966	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.053	-0.004	46.948	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.016	-0.008	45.016	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.007	-0.015	41.295	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.834	0.876	34.553	0.050	0.050	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.743	-0.880	40.953	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.979	-0.981	35.676	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.812	-0.879	36.506	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.854	0.940	38.482	0.044	0.044	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.028	-0.002	39.697	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.865	-0.936	39.800	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.027	-0.024	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.004	-0.004	34.620	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.004	-0.006	35.051	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.988	1.001	36.027	0.066	0.066	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.946	0.976	28.673	0.085	0.085	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.017	-0.018	30.531	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.906	0.952	31.522	0.094	0.094	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.047	0.034	31.772	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.007	-0.005	23.441	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.839	-0.909	27.560	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.920	-0.958	29.095	-0.126	-0.126	0.000	0.000	0.000	0.000
173	A	178	GLN	0	-0.020	-0.005	26.231	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	179	THR	0	0.008	-0.020	23.318	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.902	0.968	24.558	0.125	0.125	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.026	0.000	26.163	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	182	VAL	0	0.006	0.016	20.070	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.011	-0.012	20.969	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.868	-0.918	22.435	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	185	TYR	0	0.039	0.021	17.935	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.051	-0.004	15.388	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.026	-0.012	18.778	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.828	0.915	21.203	0.228	0.228	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.795	0.889	16.444	0.462	0.462	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.003	0.019	17.153	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.006	0.001	13.110	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.095	-0.039	15.005	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.883	-0.936	15.929	-0.328	-0.328	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.027	-0.026	17.862	0.013	0.013	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.030	0.016	16.804	0.026	0.026	0.000	0.000	0.000	0.000
191	A	196	SER	0	0.014	0.010	22.224	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.004	-0.007	25.943	0.007	0.007	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.029	-0.020	28.067	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.779	-0.856	28.968	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	200	THR	0	0.039	0.008	23.781	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.034	0.008	24.546	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.869	0.940	26.089	0.075	0.075	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.013	0.024	21.634	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	TRP	0	0.037	0.002	16.201	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.019	0.015	19.707	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	206	TYR	0	0.031	0.020	19.804	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.009	0.004	15.525	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	208	TYR	0	-0.030	-0.024	15.344	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.040	0.007	15.173	0.007	0.007	0.000	0.000	0.000	0.000
205	A	210	PHE	0	-0.002	-0.006	13.084	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	211	LEU	0	-0.010	-0.013	9.815	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	212	GLN	0	-0.026	0.001	10.357	0.038	0.038	0.000	0.000	0.000	0.000
208	A	213	THR	0	-0.023	-0.008	10.809	0.034	0.034	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.853	0.932	7.401	0.847	0.847	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.017	-0.007	4.727	-0.579	-0.548	-0.001	-0.007	-0.023	0.000
211	A	216	PRO	0	0.017	0.019	5.107	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	217	GLN	0	0.019	0.016	8.066	0.031	0.031	0.000	0.000	0.000	0.000

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