FMO DATABASE

FMODB ID: 397LL

Calculation Name: 4FHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-06-22

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079663.90218
FMO2-HF: Nuclear repulsion	2005975.017398
FMO2-HF: Total energy	-73688.884782
FMO2-MP2: Total energy	-73902.730268

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:45:THR)

Summations of interaction energy for fragment #1(A:45:THR)

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.
-18.261	-14.888	17.064	-8.253	-12.184	-0.06

Interaction energy analysis for fragmet #1(A:45:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.012

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	47	PHE	0	0.076	0.044	3.904	-0.911	0.907	-0.013	-0.996	-0.809	0.003
4	A	48	SER	0	0.004	0.002	6.730	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	49	LYS	1	0.958	0.958	9.908	-0.537	-0.537	0.000	0.000	0.000	0.000
6	A	50	GLU	-1	-0.919	-0.949	13.268	0.223	0.223	0.000	0.000	0.000	0.000
7	A	51	GLN	0	0.069	0.044	8.772	0.189	0.189	0.000	0.000	0.000	0.000
8	A	52	LEU	0	0.035	0.020	8.909	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	53	ARG	1	0.794	0.897	12.185	-0.267	-0.267	0.000	0.000	0.000	0.000
10	A	54	THR	0	0.022	-0.001	14.495	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	55	PHE	0	0.063	0.023	9.018	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	56	GLN	0	-0.024	-0.004	14.352	0.003	0.003	0.000	0.000	0.000	0.000
13	A	57	MET	0	-0.073	-0.042	16.842	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	58	ILE	0	0.019	0.023	15.672	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	59	HIS	0	0.057	0.011	14.265	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.734	-0.852	18.986	0.159	0.159	0.000	0.000	0.000	0.000
17	A	61	ASN	0	-0.005	0.008	21.869	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	62	PHE	0	0.035	0.021	20.418	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	63	GLY	0	0.050	0.017	22.729	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	64	ARG	1	0.831	0.898	24.150	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	65	ALA	0	0.003	0.007	26.383	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	66	LEU	0	-0.020	-0.007	24.155	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	67	SER	0	0.014	-0.008	27.542	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.036	-0.010	30.068	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	69	TYR	0	-0.052	-0.065	29.935	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	70	LEU	0	0.018	-0.010	28.069	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.008	0.000	32.222	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	72	GLY	0	-0.029	-0.007	35.169	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	73	ARG	1	0.732	0.830	33.176	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	74	LEU	0	0.029	0.006	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	75	ARG	1	0.792	0.901	37.152	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	76	THR	0	-0.001	0.002	37.550	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	77	PHE	0	-0.033	-0.010	33.477	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	78	VAL	0	0.002	-0.001	31.020	0.001	0.001	0.000	0.000	0.000	0.000
35	A	79	ASP	-1	-0.855	-0.902	30.376	0.091	0.091	0.000	0.000	0.000	0.000
36	A	80	VAL	0	-0.056	-0.040	24.911	0.001	0.001	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.889	-0.908	25.011	0.146	0.146	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.048	-0.028	19.297	0.001	0.001	0.000	0.000	0.000	0.000
39	A	83	SER	0	-0.012	0.002	18.463	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	84	ILE	0	-0.031	-0.020	12.378	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.862	-0.918	12.882	0.633	0.633	0.000	0.000	0.000	0.000
42	A	86	GLN	0	-0.057	-0.037	6.540	0.177	0.177	0.000	0.000	0.000	0.000
43	A	87	LEU	0	0.017	0.030	8.895	0.053	0.053	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.031	-0.057	7.361	0.352	0.352	0.000	0.000	0.000	0.000
45	A	89	TYR	0	0.019	-0.025	8.880	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	90	GLU	-1	-0.934	-0.981	10.786	0.023	0.023	0.000	0.000	0.000	0.000
47	A	91	GLU	-1	-0.878	-0.913	10.715	0.633	0.633	0.000	0.000	0.000	0.000
48	A	92	PHE	0	0.061	0.036	12.664	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	93	ILE	0	0.000	0.018	14.365	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.864	0.931	16.578	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.069	-0.038	17.459	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	96	VAL	0	-0.029	-0.001	18.579	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	97	MET	0	0.001	0.005	21.231	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	98	ILE	0	-0.009	0.021	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	99	PRO	0	-0.049	-0.030	27.311	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	100	SER	0	-0.006	-0.038	24.670	0.013	0.013	0.000	0.000	0.000	0.000
57	A	101	PHE	0	-0.007	-0.010	26.075	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	102	ILE	0	0.007	0.008	20.408	0.013	0.013	0.000	0.000	0.000	0.000
59	A	103	VAL	0	-0.002	-0.008	21.824	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	104	ILE	0	-0.012	0.008	18.044	0.012	0.012	0.000	0.000	0.000	0.000
61	A	105	PHE	0	-0.056	-0.035	16.921	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	106	THR	0	0.111	0.036	17.380	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	107	GLY	0	0.033	-0.006	18.868	0.037	0.037	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.869	-0.933	19.827	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	109	VAL	0	-0.055	-0.016	17.748	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	110	PHE	0	-0.059	-0.025	15.285	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	111	GLU	-1	-0.902	-0.938	14.057	-0.436	-0.436	0.000	0.000	0.000	0.000
68	A	112	GLY	0	-0.021	-0.021	13.425	-0.121	-0.121	0.000	0.000	0.000	0.000
69	A	113	SER	0	-0.062	-0.038	14.018	0.042	0.042	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.015	0.005	13.314	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	115	ILE	0	-0.024	-0.011	14.877	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	116	PHE	0	0.028	0.014	16.809	0.034	0.034	0.000	0.000	0.000	0.000
73	A	117	GLU	-1	-0.812	-0.877	19.675	0.120	0.120	0.000	0.000	0.000	0.000
74	A	118	MET	0	0.012	0.009	21.506	0.009	0.009	0.000	0.000	0.000	0.000
75	A	119	ARG	1	0.870	0.921	21.652	-0.144	-0.144	0.000	0.000	0.000	0.000
76	A	120	LEU	0	0.012	-0.007	27.163	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.772	-0.864	30.343	0.067	0.067	0.000	0.000	0.000	0.000
78	A	122	LEU	0	0.055	0.047	27.733	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	123	PHE	0	-0.027	-0.014	29.505	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	124	TYR	0	-0.020	-0.044	31.556	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	125	THR	0	-0.006	-0.006	34.427	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	126	MET	0	-0.032	-0.018	30.556	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	127	LEU	0	-0.002	-0.006	34.885	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	128	ASP	-1	-0.834	-0.918	36.632	0.019	0.019	0.000	0.000	0.000	0.000
85	A	129	ILE	0	0.049	0.053	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	130	ILE	0	-0.073	-0.031	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.093	-0.061	39.374	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	132	GLY	0	-0.069	-0.029	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	133	GLY	0	-0.018	0.010	43.245	0.000	0.000	0.000	0.000	0.000	0.000
90	A	134	PRO	0	-0.025	-0.033	43.043	0.001	0.001	0.000	0.000	0.000	0.000
91	A	135	GLY	0	-0.008	-0.002	39.588	0.003	0.003	0.000	0.000	0.000	0.000
92	A	136	GLU	-1	-0.972	-0.980	39.313	0.030	0.030	0.000	0.000	0.000	0.000
93	A	137	ASN	0	-0.071	-0.051	40.218	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	138	PRO	0	0.057	0.052	35.785	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	139	PRO	0	-0.033	-0.010	37.235	0.002	0.002	0.000	0.000	0.000	0.000
96	A	140	ASN	0	0.009	-0.008	32.314	0.003	0.003	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.784	0.851	34.308	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	142	PRO	0	0.069	0.032	31.648	0.002	0.002	0.000	0.000	0.000	0.000
99	A	143	PRO	0	-0.009	0.019	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	144	THR	0	-0.022	-0.035	34.143	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	145	GLU	-1	-0.881	-0.944	35.425	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	146	ILE	0	0.001	0.012	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	147	GLU	-1	-0.691	-0.791	35.847	0.010	0.010	0.000	0.000	0.000	0.000
104	A	148	THR	0	0.018	0.002	30.792	0.003	0.003	0.000	0.000	0.000	0.000
105	A	149	SER	0	-0.040	-0.036	32.692	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.048	-0.005	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	151	MET	0	0.059	0.030	30.941	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	152	ARG	1	0.970	0.989	27.921	0.045	0.045	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.848	0.944	29.326	0.009	0.009	0.000	0.000	0.000	0.000
110	A	154	GLU	-1	-0.722	-0.798	30.551	0.014	0.014	0.000	0.000	0.000	0.000
111	A	155	VAL	0	0.031	0.008	24.402	0.003	0.003	0.000	0.000	0.000	0.000
112	A	156	THR	0	0.000	-0.009	25.738	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	157	ASN	0	-0.039	-0.014	26.976	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	158	MET	0	-0.016	0.002	25.075	0.005	0.005	0.000	0.000	0.000	0.000
115	A	159	LEU	0	0.029	0.008	20.619	0.006	0.006	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.039	-0.018	22.949	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.043	-0.021	25.195	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	162	LEU	0	-0.048	-0.008	17.851	0.006	0.006	0.000	0.000	0.000	0.000
119	A	163	ALA	0	0.030	0.010	20.821	0.002	0.002	0.000	0.000	0.000	0.000
120	A	164	GLN	0	-0.028	-0.023	21.855	0.001	0.001	0.000	0.000	0.000	0.000
121	A	165	ALA	0	-0.037	-0.001	21.481	0.000	0.000	0.000	0.000	0.000	0.000
122	A	166	TRP	0	0.009	-0.013	12.338	0.004	0.004	0.000	0.000	0.000	0.000
123	A	167	SER	0	-0.070	-0.040	19.615	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.946	-0.962	21.840	0.002	0.002	0.000	0.000	0.000	0.000
125	A	169	PHE	0	-0.067	-0.039	16.847	0.006	0.006	0.000	0.000	0.000	0.000
126	A	170	GLN	0	-0.011	-0.025	16.219	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	171	TYR	0	0.006	0.017	18.446	0.016	0.016	0.000	0.000	0.000	0.000
128	A	172	PHE	0	0.040	0.018	18.410	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	173	ILE	0	-0.042	-0.017	21.333	0.025	0.025	0.000	0.000	0.000	0.000
130	A	174	PRO	0	-0.012	0.001	21.910	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	175	SER	0	-0.063	-0.031	22.340	0.003	0.003	0.000	0.000	0.000	0.000
132	A	176	ILE	0	-0.012	-0.017	22.397	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.827	-0.894	19.146	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	178	ASN	0	-0.037	-0.034	22.895	0.005	0.005	0.000	0.000	0.000	0.000
135	A	179	VAL	0	-0.074	-0.042	23.665	0.007	0.007	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.832	-0.911	23.151	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	181	THR	0	-0.024	-0.020	25.425	0.010	0.010	0.000	0.000	0.000	0.000
138	A	182	ASN	0	0.014	-0.011	25.267	0.018	0.018	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.069	0.039	20.346	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	184	GLN	0	-0.026	-0.007	20.352	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	185	PHE	0	-0.047	-0.006	22.169	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	186	VAL	0	0.034	0.029	17.544	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	187	GLN	0	-0.046	-0.020	15.566	0.021	0.021	0.000	0.000	0.000	0.000
144	A	188	ILE	0	0.003	0.010	12.875	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	189	VAL	0	0.011	0.024	9.040	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	190	PRO	0	-0.020	-0.015	9.214	0.119	0.119	0.000	0.000	0.000	0.000
147	A	191	PRO	0	0.041	0.024	9.578	0.075	0.075	0.000	0.000	0.000	0.000
148	A	192	ASN	0	-0.021	-0.023	8.322	0.189	0.189	0.000	0.000	0.000	0.000
149	A	193	GLU	-1	-0.818	-0.873	4.654	-1.056	-0.978	-0.001	-0.007	-0.070	0.000
150	A	194	ILE	0	-0.037	-0.020	2.888	-1.650	-0.299	0.996	-0.782	-1.566	0.007
151	A	195	VAL	0	-0.005	-0.010	4.941	-0.940	-0.849	-0.001	-0.007	-0.082	0.000
152	A	196	LEU	0	-0.045	-0.015	7.486	0.202	0.202	0.000	0.000	0.000	0.000
153	A	197	LEU	0	-0.004	-0.002	9.159	-0.189	-0.189	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.003	-0.004	12.672	0.007	0.007	0.000	0.000	0.000	0.000
155	A	199	THR	0	-0.002	-0.019	15.533	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.008	-0.010	18.901	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.039	-0.035	22.388	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	202	VAL	0	-0.004	0.001	25.299	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	203	SER	0	0.016	0.003	28.090	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	204	TRP	0	0.038	-0.004	30.781	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	205	GLY	0	-0.005	0.007	35.114	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	206	GLU	-1	-0.950	-0.980	36.744	0.058	0.058	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.040	0.001	34.329	0.003	0.003	0.000	0.000	0.000	0.000
164	A	208	THR	0	-0.012	-0.032	28.811	0.004	0.004	0.000	0.000	0.000	0.000
165	A	209	SER	0	-0.077	-0.047	28.267	0.003	0.003	0.000	0.000	0.000	0.000
166	A	210	PHE	0	-0.010	-0.010	23.085	0.006	0.006	0.000	0.000	0.000	0.000
167	A	211	ILE	0	-0.005	0.001	21.843	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	212	ASN	0	-0.030	-0.016	17.776	0.036	0.036	0.000	0.000	0.000	0.000
169	A	213	VAL	0	-0.013	-0.012	15.723	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	214	CYS	0	-0.052	-0.016	12.406	0.084	0.084	0.000	0.000	0.000	0.000
171	A	215	TRP	0	0.037	0.012	10.290	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	216	PRO	0	0.037	0.015	7.941	0.298	0.298	0.000	0.000	0.000	0.000
173	A	217	PHE	0	0.029	0.013	2.235	-10.131	-10.303	16.085	-6.432	-9.481	-0.070
174	A	218	SER	0	-0.047	-0.054	4.844	-0.732	-0.703	-0.001	-0.004	-0.025	0.000
175	A	219	LEU	0	-0.008	0.010	6.973	0.120	0.120	0.000	0.000	0.000	0.000
176	A	220	LEU	0	-0.022	-0.009	6.588	0.159	0.159	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.931	-0.970	4.351	-4.819	-4.641	-0.001	-0.025	-0.151	0.000
178	A	222	PRO	0	-0.020	-0.019	7.125	0.388	0.388	0.000	0.000	0.000	0.000
179	A	223	LEU	0	-0.040	-0.025	10.306	0.199	0.199	0.000	0.000	0.000	0.000
180	A	224	LEU	0	-0.052	-0.012	5.637	0.228	0.228	0.000	0.000	0.000	0.000
181	A	225	GLU	-1	-0.972	-0.981	10.109	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	226	LYS	1	0.867	0.953	12.876	0.312	0.312	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:45:THR)