FMO DATABASE

FMODB ID: 9GK52

Calculation Name: 2ICW-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICW

Chain ID: G

ChEMBL ID:

UniProt ID: P01903

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2604010.877695
FMO2-HF: Nuclear repulsion	2516462.441592
FMO2-HF: Total energy	-87548.436103
FMO2-MP2: Total energy	-87807.839579

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(G:1:MET)

Summations of interaction energy for fragment #1(G:1:MET)

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.
-28.25	-16.453	17.785	-9.355	-20.225	-0.033

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.004

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	G	3	LEU	0	0.000	0.012	3.291	-3.878	-0.916	0.068	-1.294	-1.735	-0.002
4	G	4	ARG	1	0.910	0.968	5.170	1.980	2.105	-0.001	-0.010	-0.114	0.000
5	G	5	VAL	0	-0.036	-0.016	7.675	0.344	0.344	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.856	-0.944	7.218	-1.245	-1.245	0.000	0.000	0.000	0.000
7	G	7	ASN	0	-0.035	-0.008	8.997	0.056	0.056	0.000	0.000	0.000	0.000
8	G	8	PRO	0	-0.040	-0.005	8.897	0.075	0.075	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.954	0.985	11.930	0.277	0.277	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.964	0.971	14.258	-0.055	-0.055	0.000	0.000	0.000	0.000
11	G	11	ALA	0	-0.007	0.016	13.275	-0.028	-0.028	0.000	0.000	0.000	0.000
12	G	12	GLN	0	-0.050	-0.029	15.332	0.051	0.051	0.000	0.000	0.000	0.000
13	G	13	LYS	1	0.955	0.989	16.512	-0.103	-0.103	0.000	0.000	0.000	0.000
14	G	14	HIS	0	0.014	-0.006	18.852	0.011	0.011	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.064	-0.032	20.225	0.010	0.010	0.000	0.000	0.000	0.000
16	G	16	VAL	0	0.059	0.041	19.559	0.002	0.002	0.000	0.000	0.000	0.000
17	G	17	GLN	0	0.024	0.001	17.338	-0.015	-0.015	0.000	0.000	0.000	0.000
18	G	18	ASN	0	-0.024	-0.020	18.923	-0.002	-0.002	0.000	0.000	0.000	0.000
19	G	19	LEU	0	-0.016	0.010	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
20	G	20	ASN	0	0.022	0.000	21.918	-0.009	-0.009	0.000	0.000	0.000	0.000
21	G	21	ASN	0	-0.037	-0.026	24.142	-0.005	-0.005	0.000	0.000	0.000	0.000
22	G	22	VAL	0	0.049	0.030	21.055	0.002	0.002	0.000	0.000	0.000	0.000
23	G	23	VAL	0	-0.071	-0.025	21.101	-0.010	-0.010	0.000	0.000	0.000	0.000
24	G	24	PHE	0	0.047	0.025	23.907	0.008	0.008	0.000	0.000	0.000	0.000
25	G	25	THR	0	0.017	0.007	26.551	-0.010	-0.010	0.000	0.000	0.000	0.000
26	G	26	ASN	0	0.047	-0.002	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
27	G	27	LYS	1	0.915	0.984	30.496	0.078	0.078	0.000	0.000	0.000	0.000
28	G	28	GLU	-1	-0.803	-0.894	29.857	-0.092	-0.092	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.021	-0.010	26.550	0.000	0.000	0.000	0.000	0.000	0.000
30	G	30	GLU	-1	-0.931	-0.980	31.113	-0.113	-0.113	0.000	0.000	0.000	0.000
31	G	31	ASP	-1	-0.922	-0.962	34.311	-0.075	-0.075	0.000	0.000	0.000	0.000
32	G	32	ILE	0	-0.035	-0.012	30.987	0.003	0.003	0.000	0.000	0.000	0.000
33	G	33	TYR	0	0.006	-0.018	28.495	-0.001	-0.001	0.000	0.000	0.000	0.000
34	G	34	ASN	0	-0.023	-0.003	35.225	0.000	0.000	0.000	0.000	0.000	0.000
35	G	35	LEU	0	-0.009	0.002	36.918	0.005	0.005	0.000	0.000	0.000	0.000
36	G	36	SER	0	-0.082	-0.041	36.825	0.001	0.001	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.104	-0.053	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.964	0.988	41.920	0.072	0.072	0.000	0.000	0.000	0.000
39	G	39	GLU	-1	-0.879	-0.937	42.131	-0.085	-0.085	0.000	0.000	0.000	0.000
40	G	40	GLU	-1	-0.866	-0.954	42.370	-0.077	-0.077	0.000	0.000	0.000	0.000
41	G	41	THR	0	-0.046	-0.039	37.648	-0.004	-0.004	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.921	0.954	37.713	0.074	0.074	0.000	0.000	0.000	0.000
43	G	43	GLU	-1	-0.948	-0.958	36.206	-0.118	-0.118	0.000	0.000	0.000	0.000
44	G	44	VAL	0	0.068	0.001	33.187	-0.009	-0.009	0.000	0.000	0.000	0.000
45	G	45	LEU	0	0.022	0.017	32.838	-0.011	-0.011	0.000	0.000	0.000	0.000
46	G	46	LYS	1	0.941	0.970	32.332	0.106	0.106	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.010	0.018	29.759	-0.012	-0.012	0.000	0.000	0.000	0.000
48	G	48	PHE	0	0.013	0.003	28.247	-0.016	-0.016	0.000	0.000	0.000	0.000
49	G	49	LYS	1	0.953	0.976	27.703	0.110	0.110	0.000	0.000	0.000	0.000
50	G	50	LEU	0	-0.022	-0.005	25.960	-0.012	-0.012	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.840	0.904	21.492	0.277	0.277	0.000	0.000	0.000	0.000
52	G	52	VAL	0	0.046	0.041	22.778	-0.022	-0.022	0.000	0.000	0.000	0.000
53	G	53	ASN	0	0.000	-0.001	22.704	-0.011	-0.011	0.000	0.000	0.000	0.000
54	G	54	GLN	0	0.005	0.010	18.237	0.016	0.016	0.000	0.000	0.000	0.000
55	G	55	PHE	0	0.022	0.001	18.469	-0.046	-0.046	0.000	0.000	0.000	0.000
56	G	56	TYR	0	-0.007	-0.037	18.184	-0.026	-0.026	0.000	0.000	0.000	0.000
57	G	57	ARG	1	0.907	0.955	17.147	0.304	0.304	0.000	0.000	0.000	0.000
58	G	58	HIS	0	-0.038	-0.020	12.262	-0.012	-0.012	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.005	-0.011	13.367	-0.061	-0.061	0.000	0.000	0.000	0.000
60	G	60	PHE	0	-0.004	-0.039	13.609	-0.014	-0.014	0.000	0.000	0.000	0.000
61	G	61	GLY	0	0.020	0.017	12.457	0.000	0.000	0.000	0.000	0.000	0.000
62	G	62	ILE	0	0.006	0.005	8.849	-0.104	-0.104	0.000	0.000	0.000	0.000
63	G	63	VAL	0	-0.007	0.023	9.127	0.015	0.015	0.000	0.000	0.000	0.000
64	G	64	ASN	0	-0.062	-0.052	11.118	0.122	0.122	0.000	0.000	0.000	0.000
65	G	65	ASP	-1	-0.801	-0.908	6.379	-0.984	-0.984	0.000	0.000	0.000	0.000
66	G	66	TYR	0	-0.026	-0.028	2.283	-0.826	-0.511	0.975	-0.209	-1.080	-0.001
67	G	67	ASN	0	-0.102	-0.035	6.810	0.281	0.281	0.000	0.000	0.000	0.000
68	G	68	GLY	0	0.017	-0.001	8.190	0.049	0.049	0.000	0.000	0.000	0.000
69	G	69	LEU	0	-0.066	-0.016	5.586	0.173	0.173	0.000	0.000	0.000	0.000
70	G	70	LEU	0	0.060	0.003	8.146	-0.168	-0.168	0.000	0.000	0.000	0.000
71	G	71	GLU	-1	-0.937	-0.967	10.777	0.250	0.250	0.000	0.000	0.000	0.000
72	G	72	TYR	0	0.011	0.015	9.506	-0.087	-0.087	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.950	0.981	11.068	-0.028	-0.028	0.000	0.000	0.000	0.000
74	G	74	GLU	-1	-0.802	-0.905	14.555	-0.066	-0.066	0.000	0.000	0.000	0.000
75	G	75	ILE	0	0.001	0.006	10.059	-0.018	-0.018	0.000	0.000	0.000	0.000
76	G	76	PHE	0	-0.012	-0.005	14.078	-0.028	-0.028	0.000	0.000	0.000	0.000
77	G	77	ASN	0	0.015	-0.025	15.370	-0.021	-0.021	0.000	0.000	0.000	0.000
78	G	78	MET	0	-0.026	-0.002	17.329	0.007	0.007	0.000	0.000	0.000	0.000
79	G	79	MET	0	-0.061	0.010	13.914	-0.013	-0.013	0.000	0.000	0.000	0.000
80	G	80	PHE	0	0.048	0.003	18.645	0.003	0.003	0.000	0.000	0.000	0.000
81	G	81	LEU	0	-0.007	0.009	21.579	0.013	0.013	0.000	0.000	0.000	0.000
82	G	82	LYS	1	0.922	0.961	18.572	0.198	0.198	0.000	0.000	0.000	0.000
83	G	83	LEU	0	-0.002	0.018	22.749	0.006	0.006	0.000	0.000	0.000	0.000
84	G	84	SER	0	0.011	-0.003	24.546	0.009	0.009	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.015	0.009	26.869	0.007	0.007	0.000	0.000	0.000	0.000
86	G	86	VAL	0	-0.026	-0.006	25.660	0.005	0.005	0.000	0.000	0.000	0.000
87	G	87	PHE	0	0.013	-0.009	27.283	0.004	0.004	0.000	0.000	0.000	0.000
88	G	88	ASP	-1	-0.899	-0.956	30.666	-0.077	-0.077	0.000	0.000	0.000	0.000
89	G	89	THR	0	-0.033	-0.009	32.156	0.008	0.008	0.000	0.000	0.000	0.000
90	G	90	GLN	0	0.039	0.025	31.848	-0.002	-0.002	0.000	0.000	0.000	0.000
91	G	91	ARG	1	0.865	0.922	31.758	0.092	0.092	0.000	0.000	0.000	0.000
92	G	92	LYS	1	0.904	0.959	36.477	0.074	0.074	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.876	-0.930	36.482	-0.074	-0.074	0.000	0.000	0.000	0.000
94	G	94	ALA	0	0.017	0.021	37.055	-0.005	-0.005	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.028	0.012	38.125	-0.006	-0.006	0.000	0.000	0.000	0.000
96	G	96	ASN	0	-0.025	0.013	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
97	G	97	VAL	0	0.079	0.017	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
98	G	98	GLU	-1	-0.820	-0.920	35.229	-0.116	-0.116	0.000	0.000	0.000	0.000
99	G	99	GLN	0	-0.001	0.002	33.076	-0.012	-0.012	0.000	0.000	0.000	0.000
100	G	100	ILE	0	-0.009	-0.003	32.170	-0.008	-0.008	0.000	0.000	0.000	0.000
101	G	101	LYS	1	0.899	0.954	30.776	0.106	0.106	0.000	0.000	0.000	0.000
102	G	102	ARG	1	0.898	0.957	26.315	0.142	0.142	0.000	0.000	0.000	0.000
103	G	103	ASN	0	0.063	0.005	28.122	-0.011	-0.011	0.000	0.000	0.000	0.000
104	G	104	ILE	0	-0.033	-0.006	25.544	-0.015	-0.015	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.000	0.001	24.582	-0.019	-0.019	0.000	0.000	0.000	0.000
106	G	106	ILE	0	-0.016	0.001	23.582	-0.017	-0.017	0.000	0.000	0.000	0.000
107	G	107	LEU	0	0.016	0.004	22.261	-0.014	-0.014	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.822	-0.911	19.747	-0.330	-0.330	0.000	0.000	0.000	0.000
109	G	109	GLU	-1	-0.892	-0.943	18.472	-0.237	-0.237	0.000	0.000	0.000	0.000
110	G	110	ILE	0	-0.066	-0.023	18.354	-0.016	-0.016	0.000	0.000	0.000	0.000
111	G	111	MET	0	-0.028	0.008	15.774	-0.021	-0.021	0.000	0.000	0.000	0.000
112	G	112	ALA	0	0.026	0.019	14.135	-0.067	-0.067	0.000	0.000	0.000	0.000
113	G	113	LYS	1	0.774	0.878	13.867	0.180	0.180	0.000	0.000	0.000	0.000
114	G	114	ALA	0	0.025	0.009	13.129	0.017	0.017	0.000	0.000	0.000	0.000
115	G	115	ASP	-1	-0.802	-0.905	9.745	-0.880	-0.880	0.000	0.000	0.000	0.000
116	G	116	ASN	0	-0.046	-0.031	9.087	-0.133	-0.133	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.820	-0.934	10.347	-0.223	-0.223	0.000	0.000	0.000	0.000
118	G	118	LEU	0	0.000	0.002	5.636	0.144	0.144	0.000	0.000	0.000	0.000
119	G	119	SER	0	0.001	-0.012	5.618	-0.017	-0.017	0.000	0.000	0.000	0.000
120	G	120	TYR	0	0.047	0.021	6.705	0.243	0.243	0.000	0.000	0.000	0.000
121	G	121	PHE	0	0.033	0.009	8.861	0.144	0.144	0.000	0.000	0.000	0.000
122	G	122	ILE	0	0.003	0.017	2.380	-0.491	0.055	1.955	-0.349	-2.152	0.004
123	G	123	SER	0	-0.096	-0.048	5.746	0.669	0.669	0.000	0.000	0.000	0.000
124	G	124	GLN	0	-0.052	-0.024	6.829	-0.073	-0.073	0.000	0.000	0.000	0.000
125	G	125	ASN	0	0.006	0.028	7.683	-0.028	-0.028	0.000	0.000	0.000	0.000
126	G	126	LYS	1	0.990	0.981	4.984	0.081	0.081	0.000	0.000	0.000	0.000
127	G	127	ASN	0	0.023	0.027	6.486	0.465	0.465	0.000	0.000	0.000	0.000
128	G	128	PHE	0	0.014	-0.007	2.430	-0.587	0.183	0.391	-0.231	-0.930	-0.001
129	G	129	GLN	0	0.038	0.000	2.038	-3.227	-1.873	6.100	-3.285	-4.169	0.019
130	G	130	GLU	-1	-0.898	-0.939	3.665	0.324	-0.219	0.122	1.475	-1.054	-0.007
131	G	131	LEU	0	-0.046	-0.026	5.845	-0.340	-0.340	0.000	0.000	0.000	0.000
132	G	132	TRP	0	0.010	-0.002	2.621	-4.809	-4.528	7.231	-2.119	-5.393	-0.008
133	G	133	ASP	-1	-0.812	-0.921	2.681	-12.649	-6.685	0.945	-3.327	-3.583	-0.037
134	G	134	LYS	1	0.727	0.835	5.150	-0.875	-0.852	-0.001	-0.006	-0.015	0.000
135	G	135	ALA	0	0.016	0.008	8.147	-0.235	-0.235	0.000	0.000	0.000	0.000
136	G	136	VAL	0	0.027	0.028	5.437	-0.156	-0.156	0.000	0.000	0.000	0.000
137	G	137	LYS	1	0.909	0.966	8.428	-0.314	-0.314	0.000	0.000	0.000	0.000
138	G	138	LEU	0	-0.049	-0.043	10.476	-0.028	-0.028	0.000	0.000	0.000	0.000
139	G	139	THR	0	0.004	-0.012	11.565	-0.023	-0.023	0.000	0.000	0.000	0.000
140	G	140	LYS	1	0.829	0.910	10.204	0.389	0.389	0.000	0.000	0.000	0.000
141	G	141	GLU	-1	-0.918	-0.973	13.846	0.120	0.120	0.000	0.000	0.000	0.000
142	G	142	MET	0	-0.016	0.005	16.085	0.012	0.012	0.000	0.000	0.000	0.000
143	G	143	LYS	1	0.967	1.004	16.444	0.193	0.193	0.000	0.000	0.000	0.000
144	G	144	ILE	0	-0.002	0.044	18.356	0.000	0.000	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.901	0.964	19.461	-0.060	-0.060	0.000	0.000	0.000	0.000
146	G	146	LEU	0	0.030	-0.015	19.747	0.005	0.005	0.000	0.000	0.000	0.000
147	G	147	LYS	1	0.923	0.980	23.489	0.037	0.037	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.039	0.022	25.224	-0.006	-0.006	0.000	0.000	0.000	0.000
149	G	149	GLN	0	-0.059	-0.009	25.812	0.013	0.013	0.000	0.000	0.000	0.000
150	G	150	LYS	1	0.986	0.988	27.723	0.020	0.020	0.000	0.000	0.000	0.000
151	G	151	LEU	0	0.025	0.003	23.342	0.006	0.006	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.866	-0.926	27.156	-0.056	-0.056	0.000	0.000	0.000	0.000
153	G	153	LEU	0	-0.013	-0.031	23.739	0.002	0.002	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.903	0.954	26.938	0.072	0.072	0.000	0.000	0.000	0.000
155	G	155	ASP	-1	-0.892	-0.919	28.840	-0.024	-0.024	0.000	0.000	0.000	0.000
156	G	156	GLY	0	0.072	0.025	28.432	0.002	0.002	0.000	0.000	0.000	0.000
157	G	157	GLU	-1	-0.942	-0.968	24.576	-0.008	-0.008	0.000	0.000	0.000	0.000
158	G	158	VAL	0	0.030	0.018	24.898	0.009	0.009	0.000	0.000	0.000	0.000
159	G	159	ALA	0	0.005	-0.006	20.020	0.006	0.006	0.000	0.000	0.000	0.000
160	G	160	ILE	0	0.030	0.002	19.450	0.015	0.015	0.000	0.000	0.000	0.000
161	G	161	ASN	0	0.041	0.023	21.548	0.027	0.027	0.000	0.000	0.000	0.000
162	G	162	LYS	1	0.919	0.953	22.653	0.017	0.017	0.000	0.000	0.000	0.000
163	G	163	VAL	0	-0.025	-0.001	17.555	0.008	0.008	0.000	0.000	0.000	0.000
164	G	164	ARG	1	0.891	0.927	20.471	-0.075	-0.075	0.000	0.000	0.000	0.000
165	G	165	GLU	-1	-0.888	-0.921	22.791	0.024	0.024	0.000	0.000	0.000	0.000
166	G	166	LEU	0	-0.027	-0.010	20.444	0.005	0.005	0.000	0.000	0.000	0.000
167	G	167	PHE	0	-0.011	-0.022	17.287	0.013	0.013	0.000	0.000	0.000	0.000
168	G	168	GLY	0	0.010	0.016	20.188	0.025	0.025	0.000	0.000	0.000	0.000
169	G	169	SER	0	-0.090	-0.043	21.977	0.007	0.007	0.000	0.000	0.000	0.000
170	G	170	ASP	-1	-0.801	-0.895	15.733	0.340	0.340	0.000	0.000	0.000	0.000
171	G	171	LYS	1	0.970	0.969	17.943	-0.211	-0.211	0.000	0.000	0.000	0.000
172	G	172	ASN	0	0.091	0.058	13.071	0.040	0.040	0.000	0.000	0.000	0.000
173	G	173	VAL	0	0.014	0.016	15.469	-0.004	-0.004	0.000	0.000	0.000	0.000
174	G	174	LYS	1	0.871	0.931	17.013	-0.183	-0.183	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.909	-0.956	17.694	0.274	0.274	0.000	0.000	0.000	0.000
176	G	176	LEU	0	-0.028	0.004	12.226	0.003	0.003	0.000	0.000	0.000	0.000
177	G	177	TRP	0	0.009	0.010	14.986	0.000	0.000	0.000	0.000	0.000	0.000
178	G	178	TRP	0	0.088	0.023	6.963	-0.129	-0.129	0.000	0.000	0.000	0.000
179	G	179	PHE	0	0.054	0.035	9.989	-0.042	-0.042	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.929	0.956	12.124	-0.221	-0.221	0.000	0.000	0.000	0.000
181	G	181	SER	0	-0.023	-0.022	13.125	-0.057	-0.057	0.000	0.000	0.000	0.000
182	G	182	LEU	0	0.046	0.021	8.032	-0.062	-0.062	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.013	0.011	11.640	-0.069	-0.069	0.000	0.000	0.000	0.000
184	G	184	VAL	0	-0.022	-0.007	14.232	-0.043	-0.043	0.000	0.000	0.000	0.000
185	G	185	LYS	1	0.954	0.976	11.941	0.273	0.273	0.000	0.000	0.000	0.000
186	G	186	GLY	0	0.036	0.028	13.996	-0.044	-0.044	0.000	0.000	0.000	0.000
187	G	187	VAL	0	0.002	0.014	14.526	-0.013	-0.013	0.000	0.000	0.000	0.000
188	G	188	TYR	0	-0.053	-0.037	17.753	0.002	0.002	0.000	0.000	0.000	0.000
189	G	189	LEU	0	-0.017	-0.006	12.610	-0.006	-0.006	0.000	0.000	0.000	0.000
190	G	190	ILE	0	0.006	-0.010	15.644	-0.005	-0.005	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.783	0.895	18.565	0.097	0.097	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.976	0.990	18.596	0.196	0.196	0.000	0.000	0.000	0.000
193	G	193	TYR	0	0.023	0.022	18.635	0.002	0.002	0.000	0.000	0.000	0.000
194	G	194	TYR	0	-0.120	-0.112	20.528	0.008	0.008	0.000	0.000	0.000	0.000
195	G	195	GLU	-1	-0.945	-0.967	23.356	-0.108	-0.108	0.000	0.000	0.000	0.000
196	G	196	GLY	0	-0.031	0.001	24.794	0.005	0.005	0.000	0.000	0.000	0.000
197	G	197	ASP	-1	-0.826	-0.929	20.937	-0.250	-0.250	0.000	0.000	0.000	0.000
198	G	198	ILE	0	-0.071	-0.048	19.279	-0.025	-0.025	0.000	0.000	0.000	0.000
199	G	199	GLU	-1	-0.855	-0.917	18.646	-0.329	-0.329	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.065	-0.040	15.813	-0.054	-0.054	0.000	0.000	0.000	0.000
201	G	201	LYS	1	0.912	0.959	14.299	0.268	0.268	0.000	0.000	0.000	0.000
202	G	202	THR	0	-0.027	-0.012	12.901	-0.115	-0.115	0.000	0.000	0.000	0.000
203	G	203	THR	0	-0.014	0.009	13.488	0.049	0.049	0.000	0.000	0.000	0.000
204	G	204	SER	0	-0.032	-0.032	9.808	0.054	0.054	0.000	0.000	0.000	0.000
205	G	205	ASP	-1	-0.802	-0.904	4.975	-2.241	-2.241	0.000	0.000	0.000	0.000
206	G	206	PHE	0	-0.044	-0.022	6.282	-0.309	-0.309	0.000	0.000	0.000	0.000
207	G	207	ALA	0	0.001	-0.004	7.448	0.082	0.082	0.000	0.000	0.000	0.000
208	G	208	LYS	1	0.935	0.981	8.762	1.337	1.337	0.000	0.000	0.000	0.000
209	G	209	ALA	0	0.003	0.018	5.954	0.063	0.063	0.000	0.000	0.000	0.000
210	G	210	VAL	0	0.011	-0.003	7.826	0.297	0.297	0.000	0.000	0.000	0.000
211	G	211	PHE	0	-0.144	-0.066	10.553	0.159	0.159	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.857	-0.940	9.303	-0.870	-0.870	0.000	0.000	0.000	0.000
213	G	213	ASP	-1	-0.952	-0.958	11.134	-0.234	-0.234	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:MET)