FMO DATABASE

FMODB ID: 221YR

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2130701.76691
FMO2-HF: Nuclear repulsion	2053228.905551
FMO2-HF: Total energy	-77472.861359
FMO2-MP2: Total energy	-77697.812271

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.
-11.684	-4.594	7.915	-5.201	-9.803	-0.024

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 : 0.026 / q_NPA : 0.022

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	0.001	2.445	0.166	2.235	3.540	-1.628	-3.981	-0.002
4	A	4	LEU	0	-0.030	-0.009	5.594	-0.923	-0.894	-0.001	-0.015	-0.012	0.000
5	A	5	TRP	0	0.002	0.000	7.703	0.167	0.167	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.026	-0.007	11.118	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.006	13.931	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.069	0.030	16.155	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.849	-0.906	19.868	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.024	0.031	21.408	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.044	-0.020	16.977	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.013	-0.005	11.903	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.055	-0.028	11.556	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.020	-0.003	5.586	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.031	0.008	6.945	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.005	-0.013	2.465	-3.848	-2.799	2.098	-1.229	-1.918	-0.006
17	A	17	LEU	0	-0.041	-0.032	5.047	-0.665	-0.549	-0.001	-0.021	-0.094	0.000
18	A	18	THR	0	-0.022	-0.031	5.756	-0.229	-0.229	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.076	-0.053	6.155	0.205	0.205	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.876	-0.894	8.352	1.119	1.119	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.853	-0.899	10.371	0.328	0.328	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.902	0.931	11.640	-0.316	-0.316	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	-0.009	13.923	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.026	0.004	12.232	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.000	-0.015	15.538	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.004	0.005	14.792	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.046	0.003	17.400	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.014	19.594	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.033	-0.007	21.639	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.021	19.445	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.956	-0.968	18.354	0.140	0.140	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.055	-0.024	17.898	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.030	0.025	12.693	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.014	-0.003	11.549	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.003	-0.015	14.201	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.003	17.331	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.003	-0.023	19.379	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.039	-0.036	22.540	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.010	0.008	22.773	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.043	-0.048	24.944	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.043	0.012	20.264	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.836	0.906	26.188	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.091	-0.059	27.458	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.001	0.013	26.691	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.023	0.006	21.578	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.010	-0.006	18.492	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.024	-0.005	18.842	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.011	-0.001	13.295	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.911	-0.952	15.004	0.169	0.169	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.851	0.923	8.398	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LYN	0	-0.031	-0.009	13.057	0.024	0.024	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.018	-0.018	12.376	0.049	0.049	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.910	-0.973	13.952	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	0.022	11.025	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.011	-0.040	11.108	0.040	0.040	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.040	-0.007	11.682	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.009	0.007	9.891	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.038	0.028	13.795	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.013	0.005	16.911	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.003	-0.013	18.997	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.020	0.009	21.923	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.031	0.002	24.310	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.009	0.005	24.968	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.901	0.948	25.950	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.002	0.000	21.412	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.060	-0.032	22.408	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.007	-0.010	21.104	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.899	-0.946	17.504	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.045	0.001	13.918	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.931	0.946	13.433	0.238	0.238	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.044	-0.003	9.462	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.807	0.906	10.133	0.726	0.726	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.082	-0.006	12.162	0.094	0.094	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.050	0.006	14.315	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.030	-0.015	16.691	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.016	0.018	19.378	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.026	-0.007	20.853	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.867	-0.936	23.794	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	0.002	23.415	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.789	-0.861	26.438	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.031	0.004	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.037	-0.037	24.948	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.048	0.001	24.338	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.037	0.016	18.621	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.007	-0.015	17.326	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.025	-0.003	13.937	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.036	0.014	13.068	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.022	-0.011	6.956	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.054	0.031	5.637	0.389	0.389	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.023	-0.005	7.383	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.902	-0.945	4.149	-1.426	-1.317	-0.001	-0.038	-0.069	0.000
92	A	92	GLU	-1	-0.888	-0.918	2.512	-5.598	-4.241	1.519	-1.308	-1.569	-0.013
93	A	93	GLN	0	-0.042	-0.043	2.387	-1.146	0.908	0.763	-0.943	-1.874	-0.003
94	A	94	ARG	1	0.823	0.909	4.389	1.005	1.261	-0.001	-0.018	-0.237	0.000
95	A	95	LYS	1	0.975	0.955	6.953	0.710	0.710	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.016	-0.008	8.873	0.101	0.101	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.038	-0.040	12.525	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.049	0.017	14.636	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.028	-0.013	18.083	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.014	-0.012	20.480	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.013	0.002	23.029	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.093	-0.037	25.523	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.021	0.006	24.416	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.002	-0.015	26.818	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.813	-0.890	26.242	-0.132	-0.132	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.009	0.014	20.367	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.038	-0.012	23.224	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.002	0.009	17.861	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.016	-0.030	21.090	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.040	0.017	21.860	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.822	-0.855	23.471	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.007	-0.014	25.454	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.060	-0.034	27.069	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.028	0.021	22.849	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.785	-0.890	22.619	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.064	-0.025	16.422	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.908	-0.961	19.466	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.048	-0.050	15.534	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.014	0.013	18.213	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.065	-0.051	13.690	0.042	0.042	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.011	-0.008	16.688	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.837	0.879	18.712	0.151	0.151	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.035	-0.007	16.642	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.051	-0.031	22.462	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.021	0.007	18.290	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.835	0.897	22.874	0.132	0.132	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.858	0.944	25.131	0.139	0.139	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.012	-0.003	26.859	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.878	0.930	28.877	0.076	0.076	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.058	0.021	27.684	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.038	-0.006	24.715	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.003	0.000	21.375	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.048	-0.029	23.098	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.045	0.030	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.049	-0.035	22.276	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.011	0.005	22.136	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.864	-0.946	23.731	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.971	-0.972	25.115	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.943	-0.974	26.088	-0.137	-0.137	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.027	-0.012	21.169	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.038	-0.007	19.714	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.016	0.006	16.186	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.038	-0.037	14.635	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.023	0.016	14.950	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.053	-0.057	13.197	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.031	0.019	13.692	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.012	-0.001	14.362	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.028	-0.015	18.125	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.027	-0.004	18.442	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.025	-0.028	22.086	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.916	-0.945	25.408	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.018	-0.015	24.904	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.022	0.018	22.142	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.051	-0.028	23.133	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.032	-0.006	17.948	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.782	0.862	18.222	0.164	0.164	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.025	-0.003	17.194	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.014	-0.003	13.105	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.767	-0.831	13.469	-0.190	-0.190	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.051	-0.031	8.957	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.022	0.015	12.150	0.056	0.056	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.032	-0.017	8.634	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	163	CYS	0	0.061	0.041	12.302	0.040	0.040	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.010	-0.007	12.464	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.006	-0.008	9.397	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.003	0.028	9.156	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.020	-0.015	4.839	-0.085	-0.034	-0.001	-0.001	-0.049	0.000
168	A	168	PHE	0	0.029	0.017	9.667	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.000	-0.008	9.247	0.019	0.019	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.047	0.034	12.365	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.091	-0.054	11.537	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.836	-0.907	15.116	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.887	-0.948	18.921	-0.143	-0.143	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.894	-0.958	21.502	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.044	-0.009	17.150	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.029	0.019	14.921	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.040	-0.017	10.892	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.051	0.019	11.545	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.054	-0.037	4.863	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.017	0.000	7.308	0.155	0.155	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.030	0.007	6.974	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.879	-0.905	7.887	-0.461	-0.461	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.862	-0.905	10.991	-0.445	-0.445	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.043	-0.010	11.925	0.018	0.018	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.015	0.019	14.581	0.027	0.027	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.012	-0.020	18.108	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.014	0.008	20.017	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.009	0.005	19.541	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.025	-0.019	21.811	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.845	-0.923	16.964	-0.294	-0.294	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.017	-0.009	17.763	0.014	0.014	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.104	-0.059	13.547	0.039	0.039	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.005	-0.001	15.638	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.060	0.038	12.281	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.086	-0.004	7.254	0.088	0.088	0.000	0.000	0.000	0.000

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