FMO DATABASE

FMODB ID: JL2N9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2075150.581509
FMO2-HF: Nuclear repulsion	2001461.943389
FMO2-HF: Total energy	-73688.63812
FMO2-MP2: Total energy	-73902.51786

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.
-16.642	-11.378	11.93	-7.156	-10.037	-0.057

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 : -0.049 / q_NPA : -0.013

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	0.057	0.034	3.783	-2.273	0.252	-0.029	-1.429	-1.068	0.004
4	A	48	SER	0	0.009	0.001	6.499	-0.047	-0.047	0.000	0.000	0.000	0.000
5	A	49	LYS	1	0.956	0.962	9.663	-0.538	-0.538	0.000	0.000	0.000	0.000
6	A	50	GLU	-1	-0.917	-0.958	13.036	0.225	0.225	0.000	0.000	0.000	0.000
7	A	51	GLN	0	0.054	0.031	8.242	0.207	0.207	0.000	0.000	0.000	0.000
8	A	52	LEU	0	0.064	0.034	9.091	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	53	ARG	1	0.832	0.927	11.918	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	54	THR	0	0.023	0.004	14.046	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	55	PHE	0	0.048	0.022	8.704	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	56	GLN	0	-0.001	0.008	14.318	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	57	MET	0	-0.058	-0.025	16.818	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	58	ILE	0	0.024	0.023	15.559	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	59	HIS	0	0.050	0.007	14.519	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.779	-0.883	19.186	0.172	0.172	0.000	0.000	0.000	0.000
17	A	61	ASN	0	-0.016	0.000	21.900	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	62	PHE	0	0.028	0.018	20.710	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	63	GLY	0	0.038	0.009	22.808	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	64	ARG	1	0.854	0.922	24.284	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	65	ALA	0	0.015	0.007	26.441	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	66	LEU	0	-0.018	-0.004	24.414	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	67	SER	0	0.012	0.001	27.668	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.026	-0.009	30.167	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	69	TYR	0	-0.051	-0.054	30.190	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	70	LEU	0	0.018	-0.011	28.442	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.009	0.002	32.547	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	72	GLY	0	-0.034	-0.007	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	73	ARG	1	0.759	0.841	33.739	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	74	LEU	0	0.004	-0.006	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	75	ARG	1	0.818	0.916	37.412	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	76	THR	0	0.010	0.003	37.497	0.000	0.000	0.000	0.000	0.000	0.000
33	A	77	PHE	0	-0.037	-0.011	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	78	VAL	0	-0.019	-0.009	31.114	0.001	0.001	0.000	0.000	0.000	0.000
35	A	79	ASP	-1	-0.860	-0.918	30.589	0.097	0.097	0.000	0.000	0.000	0.000
36	A	80	VAL	0	-0.050	-0.036	25.157	0.000	0.000	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.956	-0.953	25.098	0.145	0.145	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.041	-0.026	19.225	0.003	0.003	0.000	0.000	0.000	0.000
39	A	83	SER	0	-0.004	0.000	18.676	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	84	ILE	0	-0.038	-0.024	12.769	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.872	-0.922	13.028	0.580	0.580	0.000	0.000	0.000	0.000
42	A	86	GLN	0	-0.057	-0.029	6.185	0.177	0.177	0.000	0.000	0.000	0.000
43	A	87	LEU	0	0.019	0.019	8.900	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.035	-0.046	7.276	0.252	0.252	0.000	0.000	0.000	0.000
45	A	89	TYR	0	0.026	-0.018	8.809	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	90	GLU	-1	-0.954	-0.989	11.019	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	91	GLU	-1	-0.859	-0.905	10.694	0.473	0.473	0.000	0.000	0.000	0.000
48	A	92	PHE	0	0.048	0.026	13.085	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	93	ILE	0	0.008	0.026	14.868	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.892	0.942	16.836	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.095	-0.046	17.944	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	96	VAL	0	-0.026	-0.002	18.857	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	97	MET	0	-0.006	0.000	21.502	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	98	ILE	0	-0.038	0.031	25.341	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	99	PRO	0	-0.034	-0.038	27.478	0.000	0.000	0.000	0.000	0.000	0.000
56	A	100	SER	0	-0.002	-0.043	24.686	0.011	0.011	0.000	0.000	0.000	0.000
57	A	101	PHE	0	-0.020	-0.018	26.235	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	102	ILE	0	0.019	0.013	20.559	0.011	0.011	0.000	0.000	0.000	0.000
59	A	103	VAL	0	0.000	-0.003	22.282	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	104	ILE	0	-0.009	0.007	18.152	0.014	0.014	0.000	0.000	0.000	0.000
61	A	105	PHE	0	-0.031	-0.018	17.426	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	106	THR	0	0.102	0.040	17.419	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	107	GLY	0	0.025	-0.008	18.829	0.035	0.035	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.874	-0.931	20.050	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	109	VAL	0	-0.049	-0.023	17.401	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	110	PHE	0	-0.092	-0.036	14.999	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	111	GLU	-1	-0.896	-0.934	14.025	-0.388	-0.388	0.000	0.000	0.000	0.000
68	A	112	GLY	0	0.017	-0.005	13.253	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	113	SER	0	-0.065	-0.052	14.243	0.033	0.033	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.002	-0.002	13.515	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	115	ILE	0	-0.026	-0.013	15.085	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	116	PHE	0	0.015	0.004	17.303	0.034	0.034	0.000	0.000	0.000	0.000
73	A	117	GLU	-1	-0.885	-0.942	20.162	0.106	0.106	0.000	0.000	0.000	0.000
74	A	118	MET	0	0.006	0.015	21.764	0.013	0.013	0.000	0.000	0.000	0.000
75	A	119	ARG	1	0.995	1.008	23.295	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	120	LEU	0	0.026	-0.007	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.779	-0.858	30.241	0.066	0.066	0.000	0.000	0.000	0.000
78	A	122	LEU	0	0.044	0.035	27.987	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	123	PHE	0	-0.013	-0.009	29.791	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	124	TYR	0	-0.024	-0.054	31.748	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	125	THR	0	-0.005	0.003	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	126	MET	0	-0.022	-0.014	31.201	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	127	LEU	0	-0.011	-0.010	35.349	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	128	ASP	-1	-0.839	-0.925	36.937	0.020	0.020	0.000	0.000	0.000	0.000
85	A	129	ILE	0	0.046	0.043	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	130	ILE	0	-0.085	-0.032	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.101	-0.055	39.779	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	132	GLY	0	-0.075	-0.033	42.534	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	133	GLY	0	-0.008	0.015	43.537	0.000	0.000	0.000	0.000	0.000	0.000
90	A	134	PRO	0	-0.018	-0.024	43.433	0.001	0.001	0.000	0.000	0.000	0.000
91	A	135	GLY	0	-0.017	-0.010	39.964	0.003	0.003	0.000	0.000	0.000	0.000
92	A	136	GLU	-1	-0.987	-0.985	39.678	0.029	0.029	0.000	0.000	0.000	0.000
93	A	137	ASN	0	-0.082	-0.056	40.252	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	138	PRO	0	0.068	0.048	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	139	PRO	0	-0.031	-0.010	37.411	0.001	0.001	0.000	0.000	0.000	0.000
96	A	140	ASN	0	0.005	-0.008	32.782	0.005	0.005	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.782	0.860	34.807	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	142	PRO	0	0.064	0.035	32.193	0.003	0.003	0.000	0.000	0.000	0.000
99	A	143	PRO	0	0.009	0.021	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	144	THR	0	-0.032	-0.040	34.525	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	145	GLU	-1	-0.869	-0.941	35.796	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	146	ILE	0	0.001	0.006	36.636	0.000	0.000	0.000	0.000	0.000	0.000
103	A	147	GLU	-1	-0.693	-0.796	36.060	0.009	0.009	0.000	0.000	0.000	0.000
104	A	148	THR	0	0.027	0.010	31.060	0.003	0.003	0.000	0.000	0.000	0.000
105	A	149	SER	0	-0.058	-0.045	32.836	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.053	-0.027	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	151	MET	0	0.053	0.034	31.419	0.000	0.000	0.000	0.000	0.000	0.000
108	A	152	ARG	1	0.984	0.999	28.541	0.037	0.037	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.902	0.977	29.871	0.006	0.006	0.000	0.000	0.000	0.000
110	A	154	GLU	-1	-0.724	-0.798	31.277	0.020	0.020	0.000	0.000	0.000	0.000
111	A	155	VAL	0	0.011	-0.003	25.057	0.003	0.003	0.000	0.000	0.000	0.000
112	A	156	THR	0	-0.010	-0.018	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	157	ASN	0	-0.033	-0.017	27.418	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	158	MET	0	-0.011	0.002	25.582	0.005	0.005	0.000	0.000	0.000	0.000
115	A	159	LEU	0	0.032	0.015	21.165	0.008	0.008	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.040	-0.016	23.360	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.047	-0.022	25.504	0.000	0.000	0.000	0.000	0.000	0.000
118	A	162	LEU	0	-0.039	-0.008	18.136	0.007	0.007	0.000	0.000	0.000	0.000
119	A	163	ALA	0	0.029	0.008	21.022	0.005	0.005	0.000	0.000	0.000	0.000
120	A	164	GLN	0	-0.022	-0.020	22.156	0.002	0.002	0.000	0.000	0.000	0.000
121	A	165	ALA	0	-0.051	0.000	21.089	0.001	0.001	0.000	0.000	0.000	0.000
122	A	166	TRP	0	-0.012	-0.021	12.541	0.005	0.005	0.000	0.000	0.000	0.000
123	A	167	SER	0	-0.081	-0.040	19.828	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.929	-0.951	21.745	0.026	0.026	0.000	0.000	0.000	0.000
125	A	169	PHE	0	-0.063	-0.041	16.786	0.002	0.002	0.000	0.000	0.000	0.000
126	A	170	GLN	0	-0.004	-0.017	16.343	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	171	TYR	0	-0.001	0.010	18.631	0.016	0.016	0.000	0.000	0.000	0.000
128	A	172	PHE	0	0.044	0.013	18.555	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	173	ILE	0	-0.034	-0.014	21.668	0.022	0.022	0.000	0.000	0.000	0.000
130	A	174	PRO	0	-0.013	0.003	21.972	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	175	SER	0	-0.042	-0.022	22.577	0.003	0.003	0.000	0.000	0.000	0.000
132	A	176	ILE	0	-0.025	-0.025	22.761	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.854	-0.906	19.356	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	178	ASN	0	-0.040	-0.038	22.990	0.003	0.003	0.000	0.000	0.000	0.000
135	A	179	VAL	0	-0.079	-0.035	23.851	0.009	0.009	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.837	-0.898	23.372	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	181	THR	0	-0.029	-0.028	25.644	0.009	0.009	0.000	0.000	0.000	0.000
138	A	182	ASN	0	-0.001	-0.014	25.631	0.016	0.016	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.090	0.042	20.780	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	184	GLN	0	-0.022	-0.002	20.664	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	185	PHE	0	-0.039	-0.008	22.155	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	186	VAL	0	0.024	0.024	17.743	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	187	GLN	0	-0.037	-0.015	16.125	0.017	0.017	0.000	0.000	0.000	0.000
144	A	188	ILE	0	-0.009	0.004	13.135	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	189	VAL	0	0.008	0.021	9.270	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	190	PRO	0	-0.018	-0.019	9.551	0.095	0.095	0.000	0.000	0.000	0.000
147	A	191	PRO	0	0.028	0.014	10.020	0.037	0.037	0.000	0.000	0.000	0.000
148	A	192	ASN	0	-0.006	-0.022	8.051	0.155	0.155	0.000	0.000	0.000	0.000
149	A	193	GLU	-1	-0.824	-0.872	5.066	-0.800	-0.800	0.000	0.000	0.000	0.000
150	A	194	ILE	0	-0.022	-0.013	2.789	-1.143	0.090	0.442	-0.598	-1.077	0.003
151	A	195	VAL	0	0.002	-0.005	5.336	-0.480	-0.417	-0.001	-0.002	-0.059	0.000
152	A	196	LEU	0	-0.047	-0.021	7.780	0.202	0.202	0.000	0.000	0.000	0.000
153	A	197	LEU	0	-0.008	-0.001	9.581	-0.179	-0.179	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.010	-0.010	13.045	0.011	0.011	0.000	0.000	0.000	0.000
155	A	199	THR	0	0.011	-0.008	16.008	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.008	-0.007	19.130	0.000	0.000	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.003	-0.004	22.550	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	202	VAL	0	0.001	-0.002	25.311	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	203	SER	0	0.020	0.009	28.391	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	204	TRP	0	0.049	0.008	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	205	GLY	0	-0.012	0.005	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	206	GLU	-1	-0.939	-0.975	37.402	0.058	0.058	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.059	-0.013	34.387	0.002	0.002	0.000	0.000	0.000	0.000
164	A	208	THR	0	-0.002	-0.025	28.737	0.005	0.005	0.000	0.000	0.000	0.000
165	A	209	SER	0	-0.080	-0.055	28.459	0.002	0.002	0.000	0.000	0.000	0.000
166	A	210	PHE	0	-0.008	-0.010	23.146	0.007	0.007	0.000	0.000	0.000	0.000
167	A	211	ILE	0	-0.015	-0.004	22.115	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	212	ASN	0	-0.041	-0.024	17.931	0.042	0.042	0.000	0.000	0.000	0.000
169	A	213	VAL	0	0.004	0.000	15.823	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	214	CYS	0	-0.057	-0.018	12.630	0.081	0.081	0.000	0.000	0.000	0.000
171	A	215	TRP	0	0.040	0.005	10.803	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	216	PRO	0	0.043	0.024	8.242	0.311	0.311	0.000	0.000	0.000	0.000
173	A	217	PHE	0	0.043	0.005	2.350	-7.755	-6.493	11.520	-5.118	-7.664	-0.064
174	A	218	SER	0	-0.057	-0.057	5.318	-0.834	-0.806	-0.001	-0.002	-0.024	0.000
175	A	219	LEU	0	-0.026	0.010	6.890	0.080	0.080	0.000	0.000	0.000	0.000
176	A	220	LEU	0	-0.023	-0.019	6.993	0.054	0.054	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.937	-0.970	4.718	-4.746	-4.593	-0.001	-0.007	-0.145	0.000
178	A	222	PRO	0	-0.009	-0.009	7.147	0.265	0.265	0.000	0.000	0.000	0.000
179	A	223	LEU	0	-0.033	-0.026	10.289	0.176	0.176	0.000	0.000	0.000	0.000
180	A	224	LEU	0	-0.058	-0.012	5.422	0.207	0.207	0.000	0.000	0.000	0.000
181	A	225	GLU	-1	-0.984	-0.990	10.081	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	226	LYS	1	0.860	0.946	12.865	0.286	0.286	0.000	0.000	0.000	0.000

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