FMO DATABASE

FMODB ID: KG4M3

Calculation Name: 1GZ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GZ0

Chain ID: A

ChEMBL ID:

UniProt ID: P63177

Base Structure: X-ray

Registration Date: 2023-09-24

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2837575.161774
FMO2-HF: Nuclear repulsion	2743924.288072
FMO2-HF: Total energy	-93650.873702
FMO2-MP2: Total energy	-93920.603712

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-21.927	-12.399	8.206	-8.013	-9.721	-0.029

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.008

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	4	MET	0	-0.002	-0.003	2.118	-10.592	-6.592	2.628	-3.459	-3.169	-0.029
4	A	5	ILE	0	-0.007	0.015	4.790	0.590	0.629	-0.001	-0.008	-0.030	0.000
5	A	6	TYR	0	0.031	-0.002	8.124	0.359	0.359	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.017	0.018	11.430	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.015	-0.012	14.245	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.010	0.003	16.136	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.033	0.022	12.029	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.007	0.001	10.777	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.012	-0.018	12.652	0.095	0.095	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.033	0.031	14.549	0.053	0.053	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.011	-0.008	8.524	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.070	-0.041	12.992	0.112	0.112	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.930	-0.949	15.219	0.054	0.054	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.834	0.915	15.846	0.116	0.116	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.025	-0.012	11.961	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.044	0.038	11.806	0.061	0.061	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.830	-0.926	11.643	0.671	0.671	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.809	0.884	7.213	1.363	1.363	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.006	0.001	6.870	0.662	0.662	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.043	-0.022	2.304	-4.056	-3.543	1.985	-0.908	-1.590	0.010
23	A	24	GLU	-1	-0.810	-0.887	7.049	1.528	1.528	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.005	0.002	7.778	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.011	0.014	6.953	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.047	0.017	11.998	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.022	-0.015	15.494	0.024	0.024	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.954	0.991	18.593	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.047	-0.043	20.859	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.793	0.884	19.518	0.112	0.112	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.838	-0.904	23.549	0.036	0.036	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.758	-0.855	22.923	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.971	0.980	23.962	0.047	0.047	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.817	0.885	22.568	0.157	0.157	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.021	0.007	17.600	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.008	0.019	20.279	0.020	0.020	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.013	0.002	22.113	0.024	0.024	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.025	0.007	14.978	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.013	-0.009	17.689	0.038	0.038	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.038	0.019	18.739	0.036	0.036	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.011	0.028	18.987	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.006	-0.016	12.900	0.038	0.038	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.902	-0.963	16.402	0.332	0.332	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.067	-0.043	18.836	0.026	0.026	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.040	-0.014	15.648	0.052	0.052	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.018	0.006	16.179	0.083	0.083	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.049	-0.023	10.929	0.145	0.145	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.003	-0.002	11.221	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.000	0.004	11.789	0.073	0.073	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.048	-0.032	11.995	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.018	-0.005	14.179	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.036	0.018	14.252	0.019	0.019	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.002	-0.001	16.407	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.917	0.926	17.353	0.255	0.255	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.020	-0.011	17.715	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.024	0.001	11.274	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.019	-0.009	12.263	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.795	-0.864	13.905	-0.495	-0.495	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.839	-0.905	14.542	-0.413	-0.413	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.891	0.951	9.229	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.070	-0.069	9.932	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.928	-0.951	12.252	-1.251	-1.251	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.007	0.007	15.134	0.068	0.068	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.021	0.008	14.589	0.069	0.069	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.021	-0.018	16.625	0.068	0.068	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.028	-0.014	14.037	0.047	0.047	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.033	-0.023	15.582	0.040	0.040	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.009	0.000	17.085	0.067	0.067	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.012	-0.004	12.759	0.081	0.081	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.007	-0.005	8.071	-0.140	-0.140	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.008	0.007	7.543	0.326	0.326	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.841	0.902	2.745	-8.422	-7.299	0.660	-0.634	-1.149	0.007
73	A	74	VAL	0	0.016	-0.002	2.459	2.244	3.102	0.223	-0.368	-0.713	-0.001
74	A	75	LYS	1	0.838	0.908	2.714	-5.904	-3.622	1.361	-1.762	-1.881	-0.016
75	A	76	PRO	0	-0.017	-0.017	2.230	-1.939	-1.293	1.351	-0.870	-1.127	0.000
76	A	77	GLY	0	0.026	0.029	5.051	0.683	0.750	-0.001	-0.004	-0.062	0.000
77	A	78	ARG	1	0.782	0.859	8.712	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.015	-0.005	10.323	0.066	0.066	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.021	0.025	13.020	0.103	0.103	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.036	-0.034	15.944	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.711	-0.841	18.833	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.061	-0.041	21.325	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.722	-0.832	17.745	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.004	0.010	21.430	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.028	0.017	23.149	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.871	-0.937	22.612	0.028	0.028	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.049	-0.020	20.234	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.006	-0.002	23.084	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.018	0.011	26.756	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.118	-0.062	23.508	0.014	0.014	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.050	-0.024	23.693	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.898	-0.948	27.374	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.002	-0.009	30.451	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.018	-0.010	28.797	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.003	0.016	28.432	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.006	0.002	25.733	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.018	0.017	26.239	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.006	0.002	26.853	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.012	0.001	25.099	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.737	-0.846	28.357	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.037	0.011	29.539	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.006	0.012	26.462	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.009	-0.003	26.572	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.766	-0.857	26.493	-0.401	-0.401	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.032	-0.031	21.681	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.011	0.006	23.172	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.004	-0.028	25.149	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.010	0.010	20.536	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.024	0.012	21.554	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.015	0.006	22.451	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.034	-0.006	25.618	0.025	0.025	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.016	0.004	18.965	0.016	0.016	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.939	0.965	22.547	0.324	0.324	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.039	-0.023	23.372	0.032	0.032	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.011	-0.008	23.612	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.878	-0.936	20.755	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.014	0.000	23.232	0.029	0.029	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.029	-0.009	26.211	0.021	0.021	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.012	0.007	25.361	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.077	-0.036	24.923	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.024	0.006	23.446	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.007	-0.009	21.664	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.013	0.002	21.812	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.007	0.012	22.403	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.005	-0.005	22.130	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.010	0.007	24.510	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.869	0.918	21.684	0.284	0.284	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.840	-0.912	23.190	-0.347	-0.347	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.925	0.943	25.949	0.256	0.256	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.033	0.030	24.670	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.022	0.023	23.191	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.005	-0.004	18.361	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.037	0.023	14.393	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.025	0.005	15.205	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.074	0.022	15.475	0.012	0.012	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.037	-0.018	16.388	0.026	0.026	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.044	0.035	18.709	0.043	0.043	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.880	0.919	10.225	1.913	1.913	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.936	0.976	16.509	0.739	0.739	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.008	-0.007	18.151	0.054	0.054	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.021	0.013	18.290	0.053	0.053	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.149	-0.074	18.913	0.050	0.050	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.055	0.030	15.431	0.040	0.040	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.069	0.041	15.932	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.060	-0.039	15.284	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.811	-0.869	10.610	-1.459	-1.459	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.031	-0.008	13.815	0.078	0.078	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.022	0.020	17.021	0.070	0.070	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.020	0.011	16.625	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.006	-0.008	17.362	0.033	0.033	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.007	0.001	18.227	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.822	0.905	18.588	0.490	0.490	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.006	0.010	21.259	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.073	-0.051	24.449	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.038	-0.027	26.306	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.040	0.018	28.354	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.069	0.034	30.352	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.805	0.894	27.092	0.150	0.150	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.024	0.008	27.151	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.046	-0.018	29.884	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.935	0.967	32.647	0.095	0.095	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.032	0.038	27.568	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.022	-0.028	28.357	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.034	-0.039	32.146	0.007	0.007	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.975	-0.989	34.792	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.864	-0.907	30.934	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.085	-0.048	34.178	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.067	-0.030	30.310	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.017	-0.008	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.024	-0.022	33.707	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.009	0.009	35.995	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.033	-0.007	36.105	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.039	-0.037	36.110	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.044	-0.024	38.717	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.002	0.002	41.625	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.858	-0.931	44.320	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.027	0.009	44.155	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.861	-0.909	46.270	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	180	HIS	1	0.739	0.845	44.078	0.075	0.075	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.002	-0.024	45.156	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.034	0.001	38.425	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.023	-0.016	40.879	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.027	0.006	44.358	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.011	-0.017	41.083	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.907	0.949	41.892	0.048	0.048	0.000	0.000	0.000	0.000
186	A	187	MET	0	0.027	0.027	36.204	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.002	0.014	36.324	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.073	0.033	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.790	0.881	30.696	0.015	0.015	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.021	0.000	32.758	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.013	-0.013	31.045	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.011	0.021	31.587	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.009	-0.019	31.465	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.001	0.011	31.331	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.012	-0.005	32.084	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.019	-0.003	33.307	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.822	-0.914	34.187	-0.196	-0.196	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.010	0.006	36.378	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-1.011	-1.003	36.834	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.007	0.016	37.615	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.019	0.007	35.100	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.879	0.922	30.608	0.209	0.209	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.863	0.906	37.336	0.105	0.105	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.009	0.004	36.272	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.009	-0.029	33.938	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.885	0.908	36.484	0.124	0.124	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.840	-0.904	39.423	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.025	-0.005	36.636	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.036	-0.002	37.431	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.774	-0.856	38.682	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.795	-0.851	40.446	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.019	-0.010	40.458	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.002	0.000	38.165	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.057	0.027	41.797	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.020	-0.002	38.123	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.008	-0.007	42.784	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	MET	0	-0.012	0.012	42.407	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.030	0.018	46.633	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.016	0.005	49.288	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.019	-0.015	49.603	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.000	-0.001	49.076	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.068	-0.024	46.264	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.006	-0.005	42.269	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.013	-0.007	37.730	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.002	0.006	32.425	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.026	0.010	31.242	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.043	-0.020	29.298	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.025	0.008	31.118	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.005	0.000	33.915	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.011	-0.013	28.973	0.007	0.007	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.035	0.022	31.304	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.012	-0.013	32.161	0.012	0.012	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.037	-0.017	34.610	0.013	0.013	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.004	0.001	28.153	0.008	0.008	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.019	-0.003	29.931	0.011	0.011	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.801	-0.869	34.559	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.020	0.000	33.913	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.000	0.001	31.580	0.009	0.009	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.850	0.925	34.389	0.071	0.071	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.080	-0.055	38.072	0.010	0.010	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.793	0.901	32.457	0.070	0.070	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.076	-0.031	35.879	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)