FMO DATABASE

FMODB ID: 98Z82

Calculation Name: 4XVW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XVW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2495828.13867
FMO2-HF: Nuclear repulsion	2409980.380668
FMO2-HF: Total energy	-85847.758002
FMO2-MP2: Total energy	-86099.1931

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:ALA)

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

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.
4.354	-5.276	18.329	-4.659	-4.039	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.030

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	0.032	0.019	1.462	6.222	-4.386	16.980	-3.849	-2.523	0.005
4	A	6	ASN	0	0.035	0.021	2.506	-2.634	-1.703	1.350	-0.809	-1.472	-0.011
5	A	7	ALA	0	0.102	0.032	4.999	0.306	0.353	-0.001	-0.001	-0.044	0.000
6	A	8	ALA	0	-0.022	-0.016	7.035	0.138	0.138	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.065	0.030	7.040	0.024	0.024	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.838	-0.913	5.236	-0.318	-0.318	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.896	0.946	7.689	0.120	0.120	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.927	-0.961	11.078	0.133	0.133	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.023	0.015	8.880	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.817	0.887	8.128	0.079	0.079	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.012	0.002	13.092	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.045	0.019	13.872	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.000	0.026	15.122	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.882	0.933	17.208	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.828	-0.919	19.704	0.079	0.079	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.027	-0.001	18.862	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.018	-0.007	20.377	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.055	-0.024	23.109	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.068	-0.053	23.710	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.032	-0.031	25.184	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.032	0.009	25.902	0.009	0.009	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.890	-0.935	27.950	0.101	0.101	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.022	0.016	22.415	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.050	-0.019	24.930	0.007	0.007	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.932	-0.980	26.606	0.091	0.091	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.915	-0.947	26.827	0.162	0.162	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.003	-0.013	24.339	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.061	-0.027	26.237	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.007	0.002	29.044	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.038	0.043	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.004	0.003	25.012	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.013	-0.009	28.184	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.007	-0.007	30.724	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.938	0.962	23.896	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.796	0.888	29.474	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.040	0.018	31.308	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.857	-0.927	31.024	0.116	0.116	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.839	-0.898	27.454	0.123	0.123	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.060	-0.034	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.107	-0.042	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.052	0.046	33.607	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.025	-0.022	35.711	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.093	0.036	36.423	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.903	0.927	37.088	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.012	0.001	33.645	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.017	0.040	32.764	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.045	-0.024	32.550	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.071	-0.038	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.047	-0.037	29.384	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.827	-0.913	27.139	0.129	0.129	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.027	-0.026	29.512	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.838	-0.921	25.706	0.089	0.089	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.012	0.008	25.496	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.061	-0.031	26.462	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.036	-0.027	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.078	-0.034	26.252	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.722	-0.831	23.091	0.065	0.065	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.010	-0.008	22.084	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.080	-0.047	21.582	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.016	-0.033	23.658	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.014	-0.002	27.223	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.892	0.943	29.939	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.002	0.007	32.840	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.104	0.046	36.442	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.005	0.016	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.961	0.962	32.022	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.850	-0.916	33.897	0.019	0.019	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.001	0.004	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.835	0.905	37.232	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.011	0.027	39.102	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.000	-0.005	34.072	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.012	0.010	37.459	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.018	0.016	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.025	0.022	35.326	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.018	0.003	30.922	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.022	-0.029	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.691	-0.849	34.528	0.029	0.029	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.009	-0.020	32.453	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.025	-0.036	36.788	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.096	-0.024	39.677	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.027	-0.004	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.007	-0.004	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	CYS	0	0.026	0.027	40.132	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.882	0.943	40.828	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.856	0.923	43.553	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.042	0.024	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.828	-0.909	39.123	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.067	0.029	42.175	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.047	-0.017	44.743	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.003	-0.006	39.954	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.839	-0.907	40.469	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.837	0.945	42.954	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.018	0.003	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.049	-0.020	40.054	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.949	-0.972	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.050	0.003	45.804	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.092	-0.089	46.144	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.056	0.032	43.949	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.990	-0.980	42.452	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.040	-0.032	41.209	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.023	-0.006	36.558	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.000	-0.013	36.698	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.025	0.006	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.036	-0.018	32.380	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.857	0.924	27.207	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.021	-0.002	29.310	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.027	0.006	30.287	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.035	-0.021	29.106	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	113	PHE	0	-0.011	-0.002	32.152	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.901	0.942	35.284	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.022	0.015	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.898	-0.951	31.149	0.014	0.014	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.102	0.048	31.954	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.023	-0.014	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.009	0.018	28.489	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.903	0.971	26.630	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.022	-0.004	29.614	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.013	-0.033	29.009	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.023	0.008	22.810	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.001	0.008	25.910	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.010	0.005	27.937	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.010	0.002	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.045	-0.034	23.521	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.002	0.001	24.533	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.019	0.010	25.465	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.896	0.955	19.188	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.908	-0.932	23.210	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.869	-0.958	24.372	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.015	0.004	27.026	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.879	0.941	29.611	0.035	0.035	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.035	0.025	31.496	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.001	0.001	30.680	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.035	0.028	32.564	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.039	0.019	36.088	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.009	-0.005	31.610	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.015	0.008	34.431	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.004	-0.030	35.878	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.900	0.964	38.635	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.022	-0.002	33.645	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.033	0.018	37.687	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.064	-0.056	39.804	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.896	0.978	40.652	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.970	0.990	43.148	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.046	-0.036	45.206	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.029	0.023	38.403	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.003	-0.003	36.278	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.786	-0.885	36.576	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.046	-0.003	31.580	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.064	0.051	34.385	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.013	-0.029	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.071	-0.038	32.197	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.952	-0.992	32.155	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.942	-0.953	34.845	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.066	-0.039	36.664	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	MET	0	0.054	0.042	29.058	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.969	1.003	33.039	0.047	0.047	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.023	0.014	35.960	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.067	-0.063	35.665	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.075	-0.042	35.240	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.047	-0.003	30.823	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.049	0.013	30.081	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.799	0.917	25.150	0.092	0.092	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.011	-0.002	25.277	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.945	0.990	18.104	0.081	0.081	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.016	0.001	23.418	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.049	-0.021	18.763	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.811	-0.921	17.008	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.829	-0.912	14.956	0.036	0.036	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.128	-0.066	17.828	0.017	0.017	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.042	0.012	20.676	0.006	0.006	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.902	0.949	13.654	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.052	0.027	20.021	0.006	0.006	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.006	0.008	22.677	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.007	-0.007	22.216	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.013	-0.011	21.024	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.008	-0.006	24.479	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.023	-0.012	27.206	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.856	-0.923	23.662	0.145	0.145	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.007	0.002	26.680	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.088	-0.048	29.740	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.835	0.896	27.262	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.867	0.942	25.981	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.041	-0.020	33.002	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.003	0.019	35.622	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.051	-0.020	35.213	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.013	-0.018	37.424	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.010	-0.011	39.880	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.038	0.026	37.419	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.017	-0.041	39.747	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.033	0.017	38.024	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.016	-0.002	38.075	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.019	0.015	35.172	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.008	-0.018	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.028	0.016	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.833	-0.896	39.584	0.052	0.052	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.047	-0.027	41.444	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.009	0.010	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.010	-0.002	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.017	-0.011	42.687	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.042	0.018	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.073	-0.038	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.034	-0.017	46.782	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.849	-0.920	49.307	0.012	0.012	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.028	-0.010	48.088	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.831	-0.926	51.155	0.012	0.012	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.065	-0.041	52.000	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.018	-0.011	44.963	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.818	-0.883	48.450	0.012	0.012	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.015	-0.017	50.294	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.015	0.015	46.449	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.029	0.005	44.594	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.936	0.965	46.797	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.883	-0.914	49.447	0.026	0.026	0.000	0.000	0.000	0.000
216	A	218	GLN	0	0.004	-0.015	44.217	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.015	0.019	44.534	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.050	-0.011	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.794	0.878	45.701	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.025	0.018	42.232	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.814	0.908	45.415	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	224	LYS	1	1.018	1.028	42.098	-0.020	-0.020	0.000	0.000	0.000	0.000

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