FMO DATABASE

FMODB ID: 22Y2R

Calculation Name: 4FLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FLE

Chain ID: A

ChEMBL ID:

UniProt ID: A1JQU0

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	-2207047.536616
FMO2-HF: Nuclear repulsion	2130983.40187
FMO2-HF: Total energy	-76064.134746
FMO2-MP2: Total energy	-76288.20525

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-29.439	-21.279	19.819	-13.625	-14.351	-0.049

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	5	LEU	0	-0.012	-0.009	3.805	-1.261	1.396	-0.022	-1.388	-1.247	0.005
4	A	6	LEU	0	0.010	0.004	6.318	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.011	-0.030	9.438	0.078	0.078	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.033	0.014	12.568	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	9	HIS	0	0.015	0.005	15.784	0.013	0.013	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.026	0.006	19.077	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.067	0.013	22.416	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.006	0.027	25.893	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.004	0.015	22.581	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.051	0.019	21.853	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.015	-0.001	17.585	0.008	0.008	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.029	-0.008	18.623	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.034	0.002	19.181	0.013	0.013	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.070	0.022	19.439	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.876	0.945	17.513	0.068	0.068	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.023	0.023	15.006	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.028	0.010	14.713	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.031	-0.027	16.422	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.019	0.018	9.845	0.023	0.023	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.991	0.981	11.596	0.135	0.135	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.067	-0.039	12.395	0.017	0.017	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.056	0.025	9.280	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.027	0.002	6.250	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.050	-0.005	9.472	0.015	0.015	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.032	-0.017	11.672	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.086	-0.055	10.792	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.011	-0.005	5.650	-0.182	-0.182	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.015	0.008	6.891	0.255	0.255	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.020	-0.013	4.396	-0.264	-0.178	-0.001	-0.008	-0.077	0.000
32	A	34	ILE	0	-0.035	0.006	2.329	-5.449	-2.818	2.714	-2.169	-3.176	0.016
33	A	35	GLU	-1	-0.823	-0.878	3.835	-3.064	-2.371	0.006	-0.230	-0.468	0.001
34	A	36	MET	0	-0.030	-0.002	5.938	0.168	0.168	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.012	0.006	8.598	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.028	-0.014	10.528	0.057	0.057	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.023	0.018	13.423	0.021	0.021	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.041	-0.033	16.295	0.024	0.024	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.004	-0.012	17.624	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.011	0.021	21.101	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.025	-0.016	24.449	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.019	-0.004	27.063	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.020	-0.002	25.015	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.053	0.033	23.991	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.850	-0.933	23.608	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.016	-0.020	21.261	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.007	-0.011	19.527	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.934	-0.957	18.921	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.031	-0.007	17.015	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.053	-0.039	15.001	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.892	-0.954	14.069	-0.167	-0.167	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.007	-0.007	14.553	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.032	-0.012	10.333	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.001	-0.006	9.981	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.021	-0.008	9.879	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.945	-0.955	10.849	-0.282	-0.282	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.787	0.866	5.527	1.508	1.508	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.027	-0.004	6.063	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.050	-0.006	8.299	0.091	0.091	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.046	-0.026	3.525	-0.348	-0.141	0.013	-0.086	-0.134	0.000
61	A	63	SER	0	0.028	0.018	2.164	-0.748	-0.997	2.992	-1.413	-1.331	0.001
62	A	64	ILE	0	0.035	0.012	2.378	-4.307	-2.826	4.008	-3.018	-2.470	-0.033
63	A	65	GLY	0	0.017	0.019	4.597	0.179	0.256	-0.001	-0.010	-0.066	0.000
64	A	66	ILE	0	-0.037	-0.022	6.580	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.004	0.018	9.823	0.034	0.034	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.046	0.026	12.506	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.037	-0.002	15.971	0.010	0.010	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.017	-0.009	19.302	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.002	0.000	22.103	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.053	0.025	18.935	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.007	-0.006	17.930	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.025	-0.019	19.060	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.004	-0.008	18.181	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.016	0.005	14.787	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.013	0.010	15.547	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.018	0.008	18.024	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.013	-0.017	14.123	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.055	-0.025	13.617	0.007	0.007	0.000	0.000	0.000	0.000
79	A	81	GLN	0	0.005	-0.004	14.658	0.015	0.015	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.904	0.969	17.779	0.097	0.097	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.034	-0.027	13.875	0.010	0.010	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.029	-0.006	13.537	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.017	-0.003	8.556	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.017	0.021	8.357	0.023	0.023	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.039	-0.001	9.946	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.037	-0.012	11.616	0.014	0.014	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.014	-0.005	13.993	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.006	-0.020	16.743	0.007	0.007	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.001	-0.016	19.352	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.002	0.006	20.532	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.006	-0.001	22.421	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.034	0.007	24.350	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.850	0.899	26.420	0.044	0.044	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.031	0.024	25.552	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.009	-0.002	28.494	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.833	-0.898	31.185	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.031	0.020	30.017	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.000	-0.014	28.292	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.037	-0.020	32.540	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.912	-0.948	35.791	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.100	-0.058	30.478	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.050	-0.009	35.469	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.033	0.024	37.157	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.988	-0.994	36.835	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.040	-0.020	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.001	-0.023	33.227	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.018	0.030	25.776	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.030	-0.021	29.399	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.021	0.005	25.784	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.021	-0.007	25.371	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.016	-0.001	28.216	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.026	-0.018	27.208	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.952	0.979	31.418	0.042	0.042	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.025	-0.040	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.026	0.009	34.084	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.021	0.009	30.949	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.754	-0.867	34.311	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.047	-0.001	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.820	0.880	33.211	0.050	0.050	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.085	0.061	30.685	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.003	0.006	30.291	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.049	-0.020	31.334	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.847	-0.941	28.147	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.014	-0.005	24.901	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.903	0.962	27.062	0.043	0.043	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.017	-0.010	28.778	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	MET	0	-0.058	-0.009	21.636	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.043	-0.022	24.249	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.016	0.021	21.283	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.923	-0.955	25.477	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.902	0.944	26.118	0.043	0.043	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.014	0.016	20.866	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.877	-0.949	20.675	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.033	-0.020	17.485	0.007	0.007	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.025	0.001	17.829	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.883	-0.935	17.305	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.041	-0.003	12.553	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.005	-0.008	13.644	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	141	TRP	0	-0.066	-0.041	13.708	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.032	0.000	16.807	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.008	0.007	16.535	0.004	0.004	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.002	-0.026	20.474	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.041	0.022	24.062	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.011	-0.021	27.025	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.046	-0.018	30.299	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.820	-0.904	27.294	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.925	-0.959	30.134	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.087	-0.029	29.412	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.051	-0.029	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.797	-0.892	30.278	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	153	TYR	0	0.052	-0.001	28.607	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.890	0.957	28.933	0.030	0.030	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.023	-0.013	29.343	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.040	0.020	24.697	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.017	-0.005	25.735	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.005	0.007	27.410	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.053	-0.041	22.783	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.002	-0.025	20.250	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.012	0.001	23.639	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.085	-0.034	23.667	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.050	-0.001	19.645	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.950	0.999	15.139	0.117	0.117	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.016	-0.038	20.179	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.050	-0.016	20.616	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.003	0.000	22.585	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.813	-0.866	23.447	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.002	-0.001	27.181	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.012	0.001	30.260	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.044	0.021	28.363	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.037	-0.004	27.725	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	HIS	0	0.038	0.023	25.709	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.028	-0.002	24.702	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.003	0.018	21.317	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.051	-0.032	23.252	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.062	0.034	22.858	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.008	-0.010	14.689	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.878	-0.954	17.133	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.038	-0.004	16.878	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.055	-0.079	15.727	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.000	0.021	12.496	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.058	0.011	10.874	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.012	-0.003	10.905	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.012	0.018	9.740	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.017	0.019	5.207	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.071	-0.043	6.914	-0.236	-0.236	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.043	-0.026	9.266	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.044	-0.017	6.548	0.017	0.017	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.017	0.028	6.301	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.049	-0.024	2.280	-2.644	-0.608	2.097	-1.482	-2.650	0.008
190	A	192	ALA	0	0.020	0.017	1.849	-13.370	-14.891	8.014	-3.805	-2.687	-0.047
191	A	193	THR	0	0.012	-0.008	4.580	0.549	0.611	-0.001	-0.016	-0.045	0.000
192	A	194	ALA	0	0.049	0.010	7.563	0.102	0.102	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.072	-0.013	9.305	0.020	0.020	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.852	-0.923	10.785	0.607	0.607	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.156	-0.069	10.191	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)