FMO DATABASE

FMODB ID: MN1LZ

Calculation Name: 2GS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GS5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NEA9

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2009956.944239
FMO2-HF: Nuclear repulsion	1936056.559625
FMO2-HF: Total energy	-73900.384614
FMO2-MP2: Total energy	-74113.221241

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-12.803	-8.403	14.152	-4.694	-13.854	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.031

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	3	ALA	0	0.055	0.039	2.815	-1.618	0.257	0.055	-0.708	-1.221	0.001
4	A	4	ASP	-1	-0.752	-0.866	4.786	1.141	1.299	-0.001	-0.009	-0.148	0.000
5	A	5	ARG	1	0.941	0.958	5.621	0.299	0.299	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.086	-0.031	2.877	-0.176	-0.689	3.790	-0.636	-2.641	0.004
7	A	7	PHE	0	-0.018	-0.013	6.901	0.205	0.205	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.044	-0.008	10.364	-0.219	-0.219	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.026	-0.012	12.138	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.038	-0.009	7.604	-0.116	-0.116	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.899	-0.954	11.600	0.537	0.537	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.867	0.918	9.907	0.140	0.140	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.068	-0.039	12.276	-0.129	-0.129	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.875	-0.949	14.259	0.108	0.108	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.030	-0.012	15.292	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.019	0.004	17.385	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.039	0.012	19.864	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.049	-0.023	21.168	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.037	-0.002	15.380	0.058	0.058	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.038	-0.031	13.560	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.021	0.026	11.953	0.109	0.109	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.032	-0.027	8.066	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.057	0.037	7.702	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.046	0.016	2.585	0.387	0.870	0.160	-0.205	-0.438	-0.001
25	A	25	PRO	0	-0.049	-0.039	2.309	-1.612	-1.251	2.553	-1.191	-1.722	0.005
26	A	26	SER	0	-0.024	-0.016	3.735	-0.518	-0.319	0.000	-0.054	-0.144	0.000
27	A	27	MET	0	-0.014	0.024	5.614	0.320	0.320	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.917	-0.971	7.843	-0.705	-0.705	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.056	-0.010	11.251	0.104	0.104	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.897	-0.971	13.867	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.925	-0.955	16.483	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.052	-0.037	12.346	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.029	0.045	10.511	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.807	0.902	7.743	0.415	0.415	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.016	0.004	10.772	0.124	0.124	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.016	11.278	0.094	0.094	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.003	0.005	13.645	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	0.009	15.698	0.038	0.038	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.015	0.017	16.422	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.049	-0.055	19.780	0.032	0.032	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.825	-0.907	22.953	0.031	0.031	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.021	0.004	20.177	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.040	-0.032	23.624	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.998	-1.003	25.182	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.007	0.011	27.158	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.010	0.000	23.652	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.027	-0.014	18.936	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.012	0.010	21.192	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.012	-0.013	19.099	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.039	-0.006	20.111	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.025	-0.004	16.129	0.088	0.088	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.026	-0.023	17.310	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.034	-0.022	15.582	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.007	0.014	17.577	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.850	0.922	19.860	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.013	-0.008	23.544	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.866	-0.930	26.152	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.031	-0.006	29.445	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	-0.004	31.097	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.059	0.011	31.749	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.029	-0.021	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.020	-0.019	36.229	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.048	-0.009	33.583	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.014	0.016	33.593	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.004	0.001	37.545	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.847	-0.930	39.539	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.062	0.016	35.555	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.055	-0.019	36.150	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	-0.014	36.583	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.051	-0.019	35.390	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.061	0.004	30.834	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.005	0.004	28.604	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.927	0.979	30.399	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.010	-0.017	27.136	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.004	-0.011	29.352	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.022	-0.013	28.581	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.024	0.017	28.331	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.017	0.015	21.859	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.006	0.004	21.385	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.002	0.000	20.846	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.033	0.016	19.708	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.036	0.029	19.134	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	0.024	22.045	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.006	-0.013	24.671	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.052	0.009	23.349	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.056	-0.018	27.768	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.039	-0.010	29.527	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.001	-0.009	28.923	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.033	0.028	26.274	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.043	0.020	28.341	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	0.013	24.270	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.001	-0.007	27.505	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.035	-0.010	26.207	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.042	0.013	28.831	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.000	0.008	31.672	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.001	-0.031	32.919	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.012	-0.009	35.881	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.033	0.008	35.087	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.874	-0.942	34.804	0.126	0.126	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.016	-0.013	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.015	0.006	34.591	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.864	0.935	36.147	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.016	-0.008	37.116	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.863	-0.918	37.336	0.057	0.057	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.058	-0.038	37.555	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.046	-0.020	33.271	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.036	0.029	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.918	0.953	26.314	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.010	0.031	23.829	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.020	-0.004	22.761	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.031	-0.021	22.584	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.887	0.942	26.139	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.002	0.026	21.702	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	-0.003	26.210	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.040	0.030	27.195	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.031	-0.026	29.478	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.013	0.001	32.685	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.017	31.907	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	0.004	35.973	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.050	-0.016	38.535	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.824	-0.908	40.284	0.041	0.041	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.012	39.504	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.948	-0.989	40.478	0.054	0.054	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.920	-0.944	40.936	0.062	0.062	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.008	-0.009	35.789	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.942	0.974	36.445	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.077	-0.036	37.826	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.010	0.003	37.057	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.024	0.012	32.515	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.057	-0.037	30.355	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.063	-0.035	29.779	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.029	0.009	29.349	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.842	0.940	23.596	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.033	0.014	27.930	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.002	-0.010	22.114	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.025	0.020	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.043	0.022	24.866	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.085	-0.046	22.186	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.002	0.001	17.805	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.857	-0.948	19.925	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.088	-0.049	13.896	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.042	0.013	19.547	0.032	0.032	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.078	0.025	20.782	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.031	-0.011	20.372	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.073	-0.042	15.561	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.030	0.015	13.553	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.002	-0.005	13.893	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.008	-0.001	14.111	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.744	-0.853	11.168	-0.650	-0.650	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.045	-0.030	9.652	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.968	-0.975	9.403	-0.525	-0.525	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.133	-0.072	9.383	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.014	0.003	5.642	-0.529	-0.529	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.860	-0.922	4.547	-3.172	-3.161	-0.001	-0.016	0.007	0.000
155	A	155	TRP	0	-0.041	-0.052	6.645	0.290	0.290	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.032	-0.009	5.925	0.151	0.151	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.041	0.027	7.981	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.002	0.004	11.074	0.192	0.192	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.016	0.012	12.941	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.031	0.030	16.033	0.065	0.065	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.044	-0.037	17.986	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.038	0.000	20.388	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.000	0.006	20.155	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.749	-0.837	17.442	0.505	0.505	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.007	0.012	19.893	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.075	-0.051	22.987	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.029	0.036	21.324	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	0.004	23.473	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.031	0.006	23.723	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.041	-0.011	23.848	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.013	18.950	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.769	-0.842	14.566	0.341	0.341	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.025	-0.003	16.037	0.080	0.080	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.024	-0.003	6.452	0.109	0.109	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.015	-0.012	11.423	0.221	0.221	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.844	-0.930	12.394	0.668	0.668	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.030	-0.014	11.247	0.091	0.091	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.007	0.006	4.563	0.114	0.207	-0.001	-0.003	-0.089	0.000
179	A	179	ARG	1	0.767	0.851	9.502	-0.380	-0.380	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.720	0.838	12.135	-0.732	-0.732	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.057	-0.016	8.549	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.039	0.013	8.702	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.013	0.013	7.363	0.820	0.820	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.013	-0.018	2.543	-1.312	-0.856	1.681	-0.443	-1.694	0.003
185	A	185	LEU	0	0.058	0.017	3.111	-0.145	0.068	1.850	-0.332	-1.730	-0.001
186	A	186	PRO	0	0.060	0.025	5.444	-0.853	-0.811	-0.001	-0.007	-0.034	0.000
187	A	187	LEU	0	-0.086	-0.033	5.751	-0.569	-0.569	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.017	-0.014	2.616	-4.152	-3.130	4.067	-1.090	-4.000	-0.011
189	A	189	SER	0	-0.084	-0.020	6.380	-0.337	-0.337	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.001	-0.029	9.406	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.003	0.002	12.459	0.065	0.065	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.031	0.014	16.207	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.028	0.004	17.783	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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