FMO DATABASE

FMODB ID: 52J4Z

Calculation Name: 1VZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VZV

Chain ID: A

ChEMBL ID:

UniProt ID: P09286

Base Structure: X-ray

Registration Date: 2023-06-22

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2488812.451432
FMO2-HF: Nuclear repulsion	2406532.431234
FMO2-HF: Total energy	-82280.020198
FMO2-MP2: Total energy	-82521.094643

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:GLU)

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

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.
-106.081	-100.584	10.342	-6.628	-9.213	0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.968

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	LEU	0	0.034	0.026	3.833	-1.568	1.021	-0.028	-1.325	-1.236	0.006
4	A	14	TYR	0	-0.011	-0.004	6.330	-0.908	-0.908	0.000	0.000	0.000	0.000
5	A	15	VAL	0	0.011	0.009	9.878	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.015	-0.006	13.279	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	17	GLY	0	0.049	0.018	16.471	0.023	0.023	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.075	-0.042	20.083	0.045	0.045	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.062	-0.022	21.285	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.004	-0.021	24.439	-0.183	-0.183	0.000	0.000	0.000	0.000
11	A	21	LEU	0	-0.037	-0.003	27.962	0.014	0.014	0.000	0.000	0.000	0.000
12	A	22	TYR	0	0.008	-0.017	30.309	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.027	0.011	33.361	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.897	0.904	32.810	-9.093	-9.093	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.902	-0.966	31.184	9.335	9.335	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.858	-0.913	33.119	7.948	7.948	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.055	0.026	36.334	0.101	0.101	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.926	-0.962	36.907	7.917	7.917	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.099	-0.054	31.279	0.220	0.220	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.045	-0.009	32.725	0.221	0.221	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.006	0.007	29.813	0.015	0.015	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.037	-0.003	33.116	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	33	PRO	0	0.078	0.031	33.776	0.103	0.103	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.845	-0.895	34.570	7.840	7.840	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.014	0.011	32.431	0.049	0.049	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.027	0.006	28.648	0.221	0.221	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.880	0.888	30.607	-8.526	-8.526	0.000	0.000	0.000	0.000
28	A	38	SER	0	-0.023	-0.031	32.417	0.051	0.051	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.039	-0.010	28.998	0.073	0.073	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.089	-0.052	25.315	0.439	0.439	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.048	0.002	25.676	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	42	PRO	0	-0.001	0.012	23.677	-0.233	-0.233	0.000	0.000	0.000	0.000
33	A	43	THR	0	-0.023	-0.005	25.499	0.319	0.319	0.000	0.000	0.000	0.000
34	A	44	SER	0	-0.017	-0.003	24.670	0.359	0.359	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.901	0.938	17.338	-15.130	-15.130	0.000	0.000	0.000	0.000
36	A	46	ILE	0	0.027	0.025	20.169	0.164	0.164	0.000	0.000	0.000	0.000
37	A	47	PRO	0	-0.014	0.000	17.487	0.750	0.750	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.032	0.011	14.019	-0.700	-0.700	0.000	0.000	0.000	0.000
39	A	49	ASN	0	-0.029	0.000	15.846	0.820	0.820	0.000	0.000	0.000	0.000
40	A	50	ILE	0	0.053	0.017	14.395	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.819	-0.915	18.766	11.940	11.940	0.000	0.000	0.000	0.000
42	A	52	HIS	0	-0.033	-0.021	21.931	-0.652	-0.652	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.841	0.905	21.244	-12.704	-12.704	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.987	0.992	20.859	-10.320	-10.320	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.781	-0.844	21.229	12.989	12.989	0.000	0.000	0.000	0.000
46	A	56	CYS	0	-0.038	-0.028	17.079	0.554	0.554	0.000	0.000	0.000	0.000
47	A	57	VAL	0	0.002	0.013	15.256	0.084	0.084	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.003	-0.026	11.700	0.337	0.337	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.067	0.016	10.899	2.047	2.047	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.848	-0.890	12.334	15.671	15.671	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.034	0.018	14.124	0.848	0.848	0.000	0.000	0.000	0.000
52	A	62	ILE	0	-0.058	-0.025	12.085	-0.612	-0.612	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.009	0.010	15.980	-0.534	-0.534	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.006	-0.008	19.001	0.334	0.334	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.008	0.008	21.895	-0.350	-0.350	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.782	-0.863	24.542	9.231	9.231	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-0.802	-0.898	26.270	10.474	10.474	0.000	0.000	0.000	0.000
58	A	68	ILE	0	-0.017	-0.014	28.266	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.851	0.924	28.901	-10.385	-10.385	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.052	0.027	28.819	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	71	PRO	0	-0.032	-0.001	25.495	0.213	0.213	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.020	0.017	18.794	0.161	0.161	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.042	-0.033	16.106	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.063	0.041	12.879	0.321	0.321	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.018	-0.026	13.838	-0.745	-0.745	0.000	0.000	0.000	0.000
66	A	76	ILE	0	-0.025	0.015	7.176	0.965	0.965	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.016	0.008	8.876	-1.586	-1.586	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.900	0.958	2.564	-51.327	-50.204	2.289	-1.488	-1.924	0.022
69	A	79	CYS	0	-0.043	-0.015	6.733	-2.368	-2.368	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.000	0.000	6.107	0.766	0.766	0.000	0.000	0.000	0.000
71	A	81	GLN	0	0.058	0.015	7.172	0.556	0.556	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.021	-0.024	9.535	-0.774	-0.774	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.011	0.001	4.136	1.552	1.781	-0.001	-0.024	-0.205	0.000
74	A	84	ALA	0	-0.007	0.015	8.790	-0.414	-0.414	0.000	0.000	0.000	0.000
75	A	85	VAL	0	0.067	0.020	10.764	-1.179	-1.179	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.030	-0.003	12.172	-1.238	-1.238	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.029	-0.034	6.806	-0.469	-0.469	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.990	-0.971	12.757	16.642	16.642	0.000	0.000	0.000	0.000
79	A	89	ALA	0	-0.019	-0.015	15.580	-0.941	-0.941	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.068	-0.018	15.670	-1.018	-1.018	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.062	0.027	17.652	0.149	0.149	0.000	0.000	0.000	0.000
82	A	92	SER	0	0.010	-0.013	18.613	0.478	0.478	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.051	-0.028	19.297	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.013	0.018	15.983	-0.532	-0.532	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.014	-0.012	12.701	1.432	1.432	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.037	0.024	17.114	-0.537	-0.537	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.053	-0.003	17.324	1.561	1.561	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.836	0.904	17.102	-16.481	-16.481	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.757	-0.865	13.993	18.993	18.993	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.004	0.004	13.181	2.108	2.108	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.055	-0.033	13.066	1.599	1.599	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.013	-0.004	12.556	-1.134	-1.134	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.008	0.001	9.499	0.364	0.364	0.000	0.000	0.000	0.000
94	A	104	PRO	0	-0.045	-0.030	4.663	-1.181	-1.116	-0.001	-0.006	-0.057	0.000
95	A	105	LEU	0	0.058	0.049	2.211	-5.238	-3.746	8.084	-3.777	-5.801	0.030
96	A	106	GLU	-1	-0.838	-0.933	4.918	26.457	26.456	-0.001	-0.008	0.010	0.000
97	A	107	ARG	1	0.912	0.957	7.872	-32.022	-32.022	0.000	0.000	0.000	0.000
98	A	108	ALA	0	-0.022	-0.002	6.081	-2.895	-2.895	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.006	-0.004	7.296	-3.268	-3.268	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.001	0.016	8.840	-2.804	-2.804	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.018	0.018	11.556	-2.160	-2.160	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.018	-0.016	9.643	-1.629	-1.629	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.031	-0.016	12.153	-1.424	-1.424	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.066	-0.046	14.293	-2.058	-2.058	0.000	0.000	0.000	0.000
105	A	115	TYR	0	-0.036	-0.022	16.120	-1.042	-1.042	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.074	-0.032	14.920	-0.982	-0.982	0.000	0.000	0.000	0.000
107	A	117	PRO	0	0.056	0.048	16.885	0.317	0.317	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.013	-0.008	18.709	-0.342	-0.342	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.027	-0.013	18.216	0.471	0.471	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.059	-0.041	20.841	-0.762	-0.762	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.032	0.028	23.275	0.297	0.297	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.011	-0.006	24.705	-0.503	-0.503	0.000	0.000	0.000	0.000
113	A	123	SER	0	0.003	-0.004	26.920	0.123	0.123	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.925	0.965	28.973	-9.038	-9.038	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.798	0.903	31.030	-8.595	-8.595	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.031	0.027	29.679	0.062	0.062	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.047	0.001	25.117	0.111	0.111	0.000	0.000	0.000	0.000
118	A	138	THR	0	0.016	-0.010	25.349	-0.398	-0.398	0.000	0.000	0.000	0.000
119	A	139	HIS	0	-0.029	-0.003	21.365	0.354	0.354	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.029	0.034	18.390	-0.586	-0.586	0.000	0.000	0.000	0.000
121	A	141	ALA	0	-0.020	-0.009	19.379	0.551	0.551	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.035	0.038	14.232	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	143	CYS	0	-0.048	-0.036	18.669	-0.532	-0.532	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.072	0.053	20.512	0.266	0.266	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.019	0.002	22.518	0.132	0.132	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.057	0.031	24.941	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	147	ARG	1	0.947	0.965	26.251	-9.625	-9.625	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.808	0.904	27.754	-10.326	-10.326	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.068	0.024	28.317	0.346	0.346	0.000	0.000	0.000	0.000
130	A	150	GLY	0	0.029	0.017	26.991	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.111	-0.046	23.877	0.341	0.341	0.000	0.000	0.000	0.000
132	A	152	VAL	0	0.027	0.018	20.645	0.262	0.262	0.000	0.000	0.000	0.000
133	A	153	VAL	0	-0.086	-0.043	16.578	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.017	-0.009	14.844	0.027	0.027	0.000	0.000	0.000	0.000
135	A	155	TYR	0	-0.017	-0.043	10.559	0.236	0.236	0.000	0.000	0.000	0.000
136	A	156	ASP	-1	-0.821	-0.910	9.729	24.854	24.854	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.041	-0.039	5.452	2.138	2.138	0.000	0.000	0.000	0.000
138	A	158	THR	0	0.026	-0.001	6.566	1.824	1.824	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.010	0.011	9.002	-1.295	-1.295	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.846	-0.926	11.832	20.692	20.692	0.000	0.000	0.000	0.000
141	A	161	SER	0	0.040	0.012	11.688	-1.421	-1.421	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.076	-0.033	11.721	-0.392	-0.392	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.008	-0.015	13.922	-1.095	-1.095	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.927	-0.940	16.403	15.100	15.100	0.000	0.000	0.000	0.000
145	A	165	PRO	0	0.007	0.003	17.265	-1.036	-1.036	0.000	0.000	0.000	0.000
146	A	166	PHE	0	-0.048	-0.025	18.098	-0.754	-0.754	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.876	0.919	22.551	-11.739	-11.739	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.005	0.010	25.703	-0.312	-0.312	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.032	0.009	21.503	-0.263	-0.263	0.000	0.000	0.000	0.000
150	A	170	SER	0	0.111	0.050	25.276	0.316	0.316	0.000	0.000	0.000	0.000
151	A	171	MET	0	0.063	0.023	21.776	0.416	0.416	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.931	-0.962	24.440	10.023	10.023	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.011	-0.005	24.375	0.066	0.066	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.814	0.906	20.551	-12.891	-12.891	0.000	0.000	0.000	0.000
155	A	175	ALA	0	0.011	0.004	20.166	0.580	0.580	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.978	0.993	21.059	-11.055	-11.055	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.030	-0.014	18.112	0.203	0.203	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.052	0.011	15.667	0.518	0.518	0.000	0.000	0.000	0.000
159	A	179	SER	0	0.002	0.016	16.951	0.385	0.385	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.039	-0.014	18.805	0.108	0.108	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.041	-0.028	12.585	0.362	0.362	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.912	0.952	14.901	-16.148	-16.148	0.000	0.000	0.000	0.000
163	A	183	ASP	-1	-0.932	-0.944	16.243	13.534	13.534	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.071	-0.075	11.519	0.756	0.756	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.050	0.043	14.126	1.174	1.174	0.000	0.000	0.000	0.000
166	A	186	GLY	0	0.034	0.011	12.905	-0.662	-0.662	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.005	-0.004	8.915	0.988	0.988	0.000	0.000	0.000	0.000
168	A	188	ASN	0	-0.038	-0.035	7.326	2.137	2.137	0.000	0.000	0.000	0.000
169	A	189	LYS	1	0.877	0.934	7.609	-15.749	-15.749	0.000	0.000	0.000	0.000
170	A	190	VAL	0	0.018	0.016	5.521	1.730	1.730	0.000	0.000	0.000	0.000
171	A	191	TRP	0	-0.015	-0.012	8.259	-1.880	-1.880	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.980	1.001	10.168	-21.412	-21.412	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.007	0.007	12.251	-1.382	-1.382	0.000	0.000	0.000	0.000
174	A	194	SER	0	0.010	-0.017	14.397	0.499	0.499	0.000	0.000	0.000	0.000
175	A	195	GLU	-1	-0.753	-0.897	13.565	20.543	20.543	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.821	-0.887	16.642	12.845	12.845	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.795	0.869	18.777	-14.501	-14.501	0.000	0.000	0.000	0.000
178	A	198	LEU	0	-0.029	0.000	13.155	-0.386	-0.386	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.063	0.023	17.734	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.838	0.916	19.366	-13.262	-13.262	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.027	-0.015	19.475	-0.477	-0.477	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.027	-0.001	15.059	-0.312	-0.312	0.000	0.000	0.000	0.000
183	A	203	LEU	0	0.024	0.046	19.719	-0.187	-0.187	0.000	0.000	0.000	0.000
184	A	204	SER	0	-0.055	-0.044	22.933	-0.674	-0.674	0.000	0.000	0.000	0.000
185	A	205	THR	0	0.003	0.007	21.037	-0.262	-0.262	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.017	0.020	23.417	-0.286	-0.286	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.084	0.021	24.954	-0.430	-0.430	0.000	0.000	0.000	0.000
188	A	208	ASN	0	-0.051	-0.018	27.340	-0.742	-0.742	0.000	0.000	0.000	0.000
189	A	209	ASN	0	-0.060	-0.049	25.526	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	210	MET	0	-0.021	0.009	28.363	0.037	0.037	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.014	0.008	29.948	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.024	0.009	27.615	-0.262	-0.262	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.929	0.948	31.085	-8.445	-8.445	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.836	-0.912	31.455	9.106	9.106	0.000	0.000	0.000	0.000
195	A	215	ARG	1	0.862	0.937	24.991	-11.051	-11.051	0.000	0.000	0.000	0.000
196	A	216	TRP	0	0.056	0.008	20.213	0.074	0.074	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.825	-0.907	26.556	10.133	10.133	0.000	0.000	0.000	0.000
198	A	218	VAL	0	-0.068	-0.023	27.768	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.029	-0.001	22.237	0.009	0.009	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.004	0.015	24.917	0.258	0.258	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.882	0.912	26.856	-9.607	-9.607	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.882	0.956	25.647	-10.705	-10.705	0.000	0.000	0.000	0.000
203	A	223	ARG	1	0.980	1.003	21.613	-12.783	-12.783	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.932	0.957	24.635	-10.008	-10.008	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.783	-0.867	27.652	9.336	9.336	0.000	0.000	0.000	0.000
206	A	226	ALA	0	0.005	0.009	23.736	-0.161	-0.161	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.034	0.014	25.245	0.107	0.107	0.000	0.000	0.000	0.000
208	A	228	ILE	0	-0.023	0.026	19.854	0.086	0.086	0.000	0.000	0.000	0.000
209	A	229	MET	0	-0.056	-0.052	23.122	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	230	GLY	0	-0.013	-0.013	21.881	-0.115	-0.115	0.000	0.000	0.000	0.000
211	A	231	HIS	0	0.074	0.047	22.503	0.275	0.275	0.000	0.000	0.000	0.000

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