FMO DATABASE

FMODB ID: 7GR9K

Calculation Name: 5FWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FWH

Chain ID: A

ChEMBL ID:

UniProt ID: A4IKE7

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2129747.702839
FMO2-HF: Nuclear repulsion	2052275.981933
FMO2-HF: Total energy	-77471.720906
FMO2-MP2: Total energy	-77696.785629

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.
-11.131	-5.236	8.51	-5.182	-9.223	-0.039

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 : -0.002 / q_NPA : -0.019

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	GLN	0	0.045	-0.007	2.534	0.369	1.975	3.174	-1.090	-3.690	-0.005
4	A	4	LEU	0	-0.013	-0.003	5.802	-0.764	-0.740	-0.001	-0.009	-0.014	0.000
5	A	5	TRP	0	-0.013	0.001	8.455	0.115	0.115	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.011	-0.011	11.332	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.009	0.009	14.250	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.051	0.027	16.310	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.893	-0.946	20.137	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.030	0.032	21.598	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.037	-0.016	17.188	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.038	-0.015	13.071	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.031	-0.025	11.878	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.010	-0.001	5.490	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.038	0.013	7.557	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.004	-0.017	2.888	-0.598	0.247	0.086	-0.356	-0.575	-0.002
17	A	17	LEU	0	-0.023	-0.017	5.583	-0.450	-0.450	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.013	-0.009	5.714	0.181	0.181	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.077	-0.069	6.345	0.419	0.419	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.896	-0.906	8.372	1.539	1.539	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.900	-0.936	10.362	0.704	0.704	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.894	0.921	11.585	-0.720	-0.720	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.009	0.005	13.873	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.032	0.004	12.281	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.001	-0.015	15.554	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.007	0.014	15.435	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	-0.012	17.955	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.057	-0.019	20.163	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.011	0.013	22.226	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.021	-0.033	20.063	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.973	-0.975	19.005	0.285	0.285	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.034	-0.013	18.310	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.049	0.038	13.350	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.009	0.004	12.134	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.001	-0.006	14.793	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.007	17.899	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.012	-0.022	19.891	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.041	-0.009	23.017	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.011	0.016	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.054	-0.065	25.425	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.040	0.009	20.965	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.913	0.965	26.704	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.073	-0.036	28.159	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.000	0.013	27.184	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.027	0.003	22.141	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.000	-0.002	18.886	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.019	-0.001	18.926	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.016	0.004	13.405	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.929	-0.961	15.088	0.469	0.469	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.977	0.987	8.032	-1.731	-1.731	0.000	0.000	0.000	0.000
51	A	51	LYN	0	-0.019	0.002	13.053	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.028	-0.006	12.651	0.048	0.048	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.918	-0.987	13.913	0.131	0.131	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.026	0.015	10.869	0.109	0.109	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.014	-0.033	11.024	0.125	0.125	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.061	-0.034	11.363	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.008	9.763	0.108	0.108	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.057	0.038	13.618	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.017	0.004	16.874	0.055	0.055	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.004	-0.016	18.851	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.015	0.011	21.955	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.011	-0.006	24.443	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.013	0.003	24.928	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.905	0.952	25.911	-0.124	-0.124	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.010	-0.008	21.295	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.063	-0.031	22.279	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.009	-0.010	20.837	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.895	-0.943	17.294	0.144	0.144	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.027	0.012	13.730	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.952	0.977	13.047	0.174	0.174	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.047	0.000	9.181	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.854	0.932	10.334	0.729	0.729	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.076	-0.005	12.135	0.058	0.058	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.030	-0.001	14.155	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.030	-0.016	16.723	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.013	0.005	19.542	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.029	-0.017	21.137	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.880	-0.948	24.020	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.019	-0.017	23.571	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.844	-0.899	26.849	0.085	0.085	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.039	-0.001	29.308	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.032	-0.027	25.383	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.026	0.003	24.042	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.031	0.016	18.990	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.008	-0.002	17.406	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.008	0.004	14.042	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.032	0.013	13.102	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.019	-0.012	6.990	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.043	0.013	5.392	0.231	0.231	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.021	-0.002	6.934	-0.260	-0.260	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.961	-0.983	3.835	-0.850	-0.606	0.000	-0.118	-0.126	0.000
92	A	92	GLU	-1	-0.946	-0.967	2.110	-8.684	-7.631	3.745	-2.495	-2.303	-0.031
93	A	93	GLN	0	-0.058	-0.043	2.164	-0.820	0.956	1.508	-1.094	-2.189	-0.001
94	A	94	ARG	1	0.907	0.973	4.140	0.748	1.008	-0.001	-0.017	-0.243	0.000
95	A	95	LYS	1	0.972	0.965	6.460	1.494	1.494	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.026	-0.020	8.480	0.071	0.071	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.032	-0.037	12.197	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.086	0.042	14.376	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.023	-0.015	17.843	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.020	-0.011	20.065	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.021	0.005	22.565	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.088	-0.035	25.090	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.016	0.006	23.950	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.002	-0.016	26.438	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.860	-0.931	25.932	-0.179	-0.179	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.000	0.013	19.981	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.030	-0.006	22.906	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.006	0.006	17.813	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	-0.024	21.042	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.038	0.015	22.074	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.889	-0.921	23.665	-0.177	-0.177	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.013	-0.011	25.607	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.066	-0.043	27.154	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.024	0.028	23.011	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.799	-0.899	22.609	-0.267	-0.267	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.058	-0.022	16.495	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.903	-0.961	19.595	-0.278	-0.278	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.053	-0.030	16.028	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.008	-0.003	18.465	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.066	-0.056	14.142	0.070	0.070	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.027	-0.016	16.799	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.893	0.935	18.902	0.176	0.176	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.038	-0.007	16.485	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.013	0.008	22.281	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.017	0.001	17.997	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.892	0.925	22.630	0.165	0.165	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.842	0.941	24.820	0.211	0.211	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.002	-0.009	26.606	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.861	0.923	28.698	0.107	0.107	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.055	0.016	27.439	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.035	-0.002	24.736	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.015	0.010	21.184	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.043	-0.027	22.982	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.044	0.029	19.513	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.050	-0.034	22.170	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.003	-0.006	22.095	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.869	-0.943	23.670	-0.140	-0.140	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.978	-0.973	25.097	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.935	-0.973	26.624	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.022	-0.014	21.093	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.034	-0.017	19.728	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.006	0.018	16.144	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.041	-0.035	14.639	0.031	0.031	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.025	0.020	15.059	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.042	-0.041	13.256	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.027	0.015	13.748	0.037	0.037	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.008	0.001	14.521	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.028	-0.018	18.257	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.023	-0.009	18.767	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.002	-0.006	22.177	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.954	-0.969	25.496	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.017	-0.016	24.961	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.022	0.025	22.212	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.075	-0.044	23.105	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.005	0.013	17.893	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.884	0.928	19.427	0.153	0.153	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.035	0.005	16.974	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.022	-0.011	13.078	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.827	-0.887	13.571	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.063	-0.034	9.171	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.023	0.012	12.193	0.073	0.073	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.025	-0.014	8.849	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	163	CYS	0	0.067	0.041	12.333	0.043	0.043	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.024	-0.015	12.432	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.019	-0.004	9.757	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.014	0.036	9.475	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.022	-0.015	5.063	0.185	0.185	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.033	0.018	9.454	-0.131	-0.131	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.020	-0.016	9.057	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.030	0.026	12.131	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.088	-0.050	11.332	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.830	-0.888	14.825	-0.207	-0.207	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.871	-0.957	18.634	-0.219	-0.219	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.932	-0.976	21.197	-0.272	-0.272	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.042	-0.012	16.647	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.028	0.020	14.628	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.042	-0.022	10.418	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.047	0.022	11.140	0.035	0.035	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.061	-0.040	4.696	-0.358	-0.271	-0.001	-0.003	-0.083	0.000
180	A	180	SER	0	0.052	0.032	7.442	0.279	0.279	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.022	0.006	6.952	-0.232	-0.232	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.937	-0.950	7.831	-0.562	-0.562	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.885	-0.912	10.903	-0.826	-0.826	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.007	12.005	0.062	0.062	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.016	0.021	14.562	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.001	-0.026	18.134	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.018	0.003	20.056	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.002	0.008	19.419	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.010	-0.009	21.647	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.881	-0.949	16.679	-0.568	-0.568	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.020	-0.012	17.462	0.025	0.025	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.111	-0.062	13.388	0.038	0.038	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.007	-0.001	15.542	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.063	0.039	12.249	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.078	-0.021	7.324	-0.173	-0.173	0.000	0.000	0.000	0.000

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