FMO DATABASE

FMODB ID: 17K8Z

Calculation Name: 5LSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	199
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1445609.927509
FMO2-HF: Nuclear repulsion	1362417.382502
FMO2-HF: Total energy	-83192.545007
FMO2-MP2: Total energy	-83430.799967

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.726	-0.808	-0.003	-0.913	-1.003	0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.003

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	4	ASP	-1	-0.731	-0.859	3.826	-4.180	-2.262	-0.003	-0.913	-1.003	0.004
4	A	5	PRO	0	-0.035	-0.028	5.541	0.869	0.869	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.058	-0.025	7.917	0.413	0.413	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.010	-0.004	10.787	0.195	0.195	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.033	-0.024	13.355	0.096	0.096	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.772	-0.855	12.453	-0.754	-0.754	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.046	-0.024	15.160	0.099	0.099	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.042	-0.013	17.113	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.022	-0.016	19.515	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.029	-0.012	17.834	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.013	0.010	19.839	0.025	0.025	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.055	-0.048	18.554	0.021	0.021	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.002	0.015	12.812	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.031	0.010	12.059	0.075	0.075	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.108	0.049	8.635	0.227	0.227	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.040	0.014	12.801	0.080	0.080	0.000	0.000	0.000	0.000
19	A	20	CYS	0	-0.044	-0.006	15.715	0.042	0.042	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.034	0.024	14.331	0.038	0.038	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.016	0.024	14.713	0.037	0.037	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.898	0.938	16.754	0.089	0.089	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.006	-0.005	19.287	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.074	-0.048	17.543	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.011	-0.019	19.661	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.021	0.025	21.880	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.007	-0.018	22.608	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.022	0.019	22.107	0.018	0.018	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.881	-0.945	24.391	0.082	0.082	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.010	-0.003	27.275	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.039	-0.009	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.004	-0.030	25.702	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.907	-0.939	30.156	0.040	0.040	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.024	-0.016	31.850	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.027	-0.014	31.258	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.034	0.013	34.099	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.027	-0.002	36.045	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.012	-0.003	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.771	-0.850	37.821	0.071	0.071	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.024	-0.010	39.737	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.012	0.005	41.852	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.026	-0.021	41.058	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.003	-0.003	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.906	0.972	45.134	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.880	0.925	47.768	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.033	0.002	46.477	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.842	-0.921	49.453	0.039	0.039	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.126	-0.046	52.156	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.080	-0.021	52.343	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.015	-0.016	55.224	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.917	-0.946	57.709	0.035	0.035	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.090	-0.056	55.394	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.851	-0.939	51.920	0.044	0.044	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.051	-0.023	47.215	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.000	0.009	46.351	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.117	0.026	44.814	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.015	-0.011	41.353	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.006	0.003	40.838	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.055	0.018	40.550	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.808	0.920	35.068	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.851	0.895	34.736	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	63	CYM	-1	-0.875	-0.915	35.752	0.087	0.087	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.017	-0.021	34.276	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.820	-0.897	32.321	0.109	0.109	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.853	0.924	31.158	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.001	-0.009	31.087	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.056	0.019	28.525	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.059	-0.025	26.924	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.027	-0.014	26.062	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.023	-0.018	26.232	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.881	0.929	20.406	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.009	0.022	21.925	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.037	-0.023	21.336	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.008	0.005	21.127	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.727	-0.835	17.907	0.215	0.215	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.011	-0.005	17.249	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.021	-0.030	17.523	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.034	0.027	16.338	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.006	0.000	13.366	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.864	0.941	14.295	-0.203	-0.203	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.029	-0.006	15.869	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.885	-0.948	11.667	0.047	0.047	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.028	0.004	10.638	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.036	-0.024	12.670	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.021	-0.025	15.736	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.026	-0.007	9.741	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.064	-0.023	11.454	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.017	-0.016	13.827	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.051	-0.020	16.691	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.045	-0.021	15.565	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.859	0.915	8.542	0.840	0.840	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.025	0.029	15.249	0.061	0.061	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.005	-0.012	15.327	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.060	-0.019	13.714	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.009	-0.015	15.846	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.048	-0.018	19.232	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.039	0.025	19.722	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.014	0.005	19.848	0.032	0.032	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.026	-0.003	23.342	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.847	-0.929	23.173	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.814	-0.898	22.281	-0.316	-0.316	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.956	0.984	24.856	0.173	0.173	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.065	-0.032	27.491	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.860	0.896	22.214	0.321	0.321	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.933	-0.949	24.512	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.020	-0.005	25.978	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.055	-0.028	24.395	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.023	-0.010	27.173	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.003	-0.016	27.871	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.936	-0.965	27.243	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.897	-0.964	29.104	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.842	-0.906	32.265	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.019	-0.005	31.872	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.026	0.007	33.523	0.018	0.018	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.044	-0.015	35.320	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.016	0.012	36.995	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.015	-0.017	35.504	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.914	0.960	38.788	0.115	0.115	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.923	-0.961	41.390	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.003	-0.003	40.314	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.948	-0.968	43.412	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.032	-0.021	45.287	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.016	0.002	45.902	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.036	-0.011	46.403	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.810	-0.880	49.583	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.887	0.938	51.193	0.062	0.062	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.016	0.005	52.470	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.806	0.882	52.846	0.063	0.063	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.032	-0.025	55.719	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.826	-0.911	56.624	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.028	0.004	58.454	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.055	-0.032	59.764	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.026	0.003	61.167	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.963	0.996	62.913	0.044	0.044	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.035	-0.030	64.669	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.009	0.010	66.171	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.039	0.022	65.981	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.033	-0.014	68.903	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.017	-0.016	70.505	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.896	-0.940	71.974	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.002	-0.003	73.474	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.870	-0.943	74.724	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.966	-0.973	76.420	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.031	-0.013	76.407	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.836	0.898	77.948	0.030	0.030	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.018	0.004	81.536	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.030	0.008	81.994	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.006	0.007	82.477	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.002	-0.009	85.256	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.938	0.977	87.520	0.022	0.022	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.021	0.009	86.454	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.000	0.990	88.466	0.024	0.024	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.007	0.030	91.364	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.021	-0.016	93.215	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.016	-0.012	91.821	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.010	-0.005	94.962	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.006	0.006	97.290	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.031	-0.023	98.560	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.889	-0.940	98.206	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.982	-1.001	100.978	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.044	-0.010	103.139	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.016	-0.015	104.168	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.013	0.007	103.411	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.004	-0.003	107.052	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.015	0.006	108.830	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.877	0.924	105.589	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.969	-0.974	111.168	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.030	-0.026	113.384	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.018	0.003	115.509	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.068	-0.028	113.863	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.078	0.039	110.050	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.867	-0.929	108.496	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.033	0.012	110.027	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.870	0.926	109.028	0.015	0.015	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.814	-0.904	111.351	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.003	-0.003	113.855	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.006	-0.012	113.648	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.008	0.004	114.616	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.006	-0.003	116.592	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.008	0.015	119.082	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.023	0.000	117.917	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.010	0.014	119.963	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.024	-0.044	122.303	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.053	0.041	123.556	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.902	0.955	120.065	0.012	0.012	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.908	0.951	125.924	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.010	0.017	128.432	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.027	0.007	128.145	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.050	-0.022	130.128	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.025	0.004	131.919	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.826	0.897	132.841	0.010	0.010	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.842	-0.905	134.019	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.019	-0.018	135.890	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.001	0.000	138.077	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.838	-0.905	136.342	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.804	0.877	136.848	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.948	-0.957	141.600	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.059	-0.013	143.160	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.908	0.964	145.049	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)