FMO DATABASE

FMODB ID: 4LLVN

Calculation Name: 5T58-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T58

Chain ID: N

ChEMBL ID:

UniProt ID: Q6CLK3

Base Structure: X-ray

Registration Date: 2023-09-27

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1365360.547564
FMO2-HF: Nuclear repulsion	1285637.852556
FMO2-HF: Total energy	-79722.695007
FMO2-MP2: Total energy	-79956.479084

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(N:5:VAL)

Summations of interaction energy for fragment #1(N:5:VAL)

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.
-1.848	1.243	0.118	-1.699	-1.508	-0.001

Interaction energy analysis for fragmet #1(N:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.004

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	N	7	LYS	1	0.816	0.871	3.208	-1.074	1.956	0.119	-1.697	-1.451	-0.001
4	N	8	LEU	0	0.025	0.031	5.264	0.462	0.523	-0.001	-0.002	-0.057	0.000
5	N	9	ASP	-1	-0.798	-0.880	9.026	-1.152	-1.152	0.000	0.000	0.000	0.000
6	N	10	ILE	0	0.020	0.010	11.194	0.078	0.078	0.000	0.000	0.000	0.000
7	N	11	THR	0	0.001	0.003	14.577	0.025	0.025	0.000	0.000	0.000	0.000
8	N	12	GLN	0	0.068	0.006	17.939	-0.008	-0.008	0.000	0.000	0.000	0.000
9	N	13	LYS	1	0.933	0.966	20.142	0.239	0.239	0.000	0.000	0.000	0.000
10	N	14	GLN	0	0.023	0.013	17.263	-0.002	-0.002	0.000	0.000	0.000	0.000
11	N	15	LEU	0	0.048	0.032	16.892	0.008	0.008	0.000	0.000	0.000	0.000
12	N	16	ARG	1	0.815	0.891	19.456	0.211	0.211	0.000	0.000	0.000	0.000
13	N	17	PHE	0	-0.068	-0.021	23.085	0.022	0.022	0.000	0.000	0.000	0.000
14	N	18	LEU	0	0.006	0.005	18.132	0.009	0.009	0.000	0.000	0.000	0.000
15	N	19	HIS	0	0.068	0.044	21.924	0.030	0.030	0.000	0.000	0.000	0.000
16	N	20	LYS	1	0.805	0.879	23.188	0.190	0.190	0.000	0.000	0.000	0.000
17	N	21	GLN	0	0.045	0.024	24.153	-0.010	-0.010	0.000	0.000	0.000	0.000
18	N	22	PHE	0	-0.044	-0.029	19.742	0.001	0.001	0.000	0.000	0.000	0.000
19	N	23	LYS	1	0.863	0.917	25.720	0.149	0.149	0.000	0.000	0.000	0.000
20	N	24	GLU	-1	-0.943	-0.958	28.492	-0.163	-0.163	0.000	0.000	0.000	0.000
21	N	25	ILE	0	0.028	0.014	27.128	0.009	0.009	0.000	0.000	0.000	0.000
22	N	26	ILE	0	-0.046	-0.020	26.806	0.011	0.011	0.000	0.000	0.000	0.000
23	N	27	ASP	-1	-0.848	-0.923	30.960	-0.105	-0.105	0.000	0.000	0.000	0.000
24	N	28	GLU	-1	-0.963	-0.975	33.517	-0.128	-0.128	0.000	0.000	0.000	0.000
25	N	29	LYS	1	0.919	0.954	32.469	0.119	0.119	0.000	0.000	0.000	0.000
26	N	30	VAL	0	-0.003	-0.011	34.040	0.008	0.008	0.000	0.000	0.000	0.000
27	N	31	ARG	1	0.801	0.874	36.594	0.102	0.102	0.000	0.000	0.000	0.000
28	N	32	THR	0	-0.086	-0.039	37.788	0.003	0.003	0.000	0.000	0.000	0.000
29	N	33	ALA	0	-0.103	-0.046	38.143	0.003	0.003	0.000	0.000	0.000	0.000
30	N	34	LEU	0	-0.028	-0.007	39.058	0.005	0.005	0.000	0.000	0.000	0.000
31	N	35	PRO	0	-0.014	-0.017	41.974	-0.003	-0.003	0.000	0.000	0.000	0.000
32	N	36	GLU	-1	-0.805	-0.890	41.890	-0.084	-0.084	0.000	0.000	0.000	0.000
33	N	37	SER	0	-0.088	-0.035	43.409	0.000	0.000	0.000	0.000	0.000	0.000
34	N	38	SER	0	0.016	0.012	41.476	-0.003	-0.003	0.000	0.000	0.000	0.000
35	N	39	GLU	-1	-0.947	-0.962	41.793	-0.059	-0.059	0.000	0.000	0.000	0.000
36	N	40	ASP	-1	-0.846	-0.904	42.002	-0.049	-0.049	0.000	0.000	0.000	0.000
37	N	41	ASP	-1	-0.913	-0.956	41.963	-0.038	-0.038	0.000	0.000	0.000	0.000
38	N	42	GLN	0	-0.084	-0.043	40.186	0.000	0.000	0.000	0.000	0.000	0.000
39	N	43	VAL	0	-0.047	-0.021	39.542	0.000	0.000	0.000	0.000	0.000	0.000
40	N	44	SER	0	0.012	-0.012	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
41	N	45	GLN	0	-0.021	-0.036	36.865	-0.003	-0.003	0.000	0.000	0.000	0.000
42	N	46	GLU	-1	-0.850	-0.912	33.771	-0.065	-0.065	0.000	0.000	0.000	0.000
43	N	47	ILE	0	0.033	0.016	32.871	-0.005	-0.005	0.000	0.000	0.000	0.000
44	N	48	GLN	0	-0.011	-0.005	32.024	-0.007	-0.007	0.000	0.000	0.000	0.000
45	N	49	LEU	0	0.019	0.019	31.002	-0.009	-0.009	0.000	0.000	0.000	0.000
46	N	50	GLN	0	-0.079	-0.051	29.310	-0.010	-0.010	0.000	0.000	0.000	0.000
47	N	51	LEU	0	-0.013	-0.012	27.637	-0.009	-0.009	0.000	0.000	0.000	0.000
48	N	52	ASP	-1	-0.829	-0.895	26.300	-0.147	-0.147	0.000	0.000	0.000	0.000
49	N	53	GLN	0	-0.021	-0.043	25.145	-0.006	-0.006	0.000	0.000	0.000	0.000
50	N	54	PHE	0	0.008	0.013	22.545	-0.013	-0.013	0.000	0.000	0.000	0.000
51	N	55	LEU	0	-0.014	-0.016	21.812	-0.024	-0.024	0.000	0.000	0.000	0.000
52	N	56	MET	0	-0.063	-0.009	20.589	-0.024	-0.024	0.000	0.000	0.000	0.000
53	N	57	ASP	-1	-0.874	-0.927	19.056	-0.139	-0.139	0.000	0.000	0.000	0.000
54	N	58	VAL	0	-0.031	-0.019	17.290	-0.032	-0.032	0.000	0.000	0.000	0.000
55	N	59	LEU	0	-0.043	-0.032	16.001	-0.062	-0.062	0.000	0.000	0.000	0.000
56	N	60	GLU	-1	-0.911	-0.950	15.094	-0.228	-0.228	0.000	0.000	0.000	0.000
57	N	61	MET	0	0.009	0.006	13.214	-0.022	-0.022	0.000	0.000	0.000	0.000
58	N	62	ALA	0	-0.010	0.003	11.423	-0.087	-0.087	0.000	0.000	0.000	0.000
59	N	63	GLY	0	-0.072	-0.036	10.409	-0.181	-0.181	0.000	0.000	0.000	0.000
60	N	64	GLU	-1	-0.983	-0.986	8.728	-0.206	-0.206	0.000	0.000	0.000	0.000
61	N	65	SER	0	-0.047	-0.044	4.852	0.195	0.195	0.000	0.000	0.000	0.000
62	N	66	MET	0	-0.091	-0.030	6.229	-0.372	-0.372	0.000	0.000	0.000	0.000
63	N	67	ASN	0	-0.086	-0.044	7.866	0.159	0.159	0.000	0.000	0.000	0.000
64	N	68	VAL	0	0.008	-0.005	10.130	-0.026	-0.026	0.000	0.000	0.000	0.000
65	N	69	VAL	0	-0.061	-0.035	11.877	-0.003	-0.003	0.000	0.000	0.000	0.000
66	N	70	ASP	-1	-0.871	-0.936	14.405	-0.276	-0.276	0.000	0.000	0.000	0.000
67	N	71	ALA	0	0.024	0.019	16.901	0.046	0.046	0.000	0.000	0.000	0.000
68	N	72	GLY	0	0.029	0.005	14.693	-0.040	-0.040	0.000	0.000	0.000	0.000
69	N	73	LYS	1	0.903	0.950	5.741	0.966	0.966	0.000	0.000	0.000	0.000
70	N	74	GLY	0	0.100	0.057	11.402	-0.057	-0.057	0.000	0.000	0.000	0.000
71	N	75	THR	0	-0.052	-0.038	12.328	0.062	0.062	0.000	0.000	0.000	0.000
72	N	76	THR	0	-0.019	-0.018	15.821	-0.029	-0.029	0.000	0.000	0.000	0.000
73	N	77	VAL	0	0.030	0.022	14.417	0.017	0.017	0.000	0.000	0.000	0.000
74	N	78	LYS	1	0.928	0.944	15.567	0.204	0.204	0.000	0.000	0.000	0.000
75	N	79	SER	0	0.005	0.005	19.444	0.010	0.010	0.000	0.000	0.000	0.000
76	N	80	VAL	0	0.000	-0.002	20.369	0.013	0.013	0.000	0.000	0.000	0.000
77	N	81	ILE	0	-0.007	0.011	19.708	0.005	0.005	0.000	0.000	0.000	0.000
78	N	82	GLN	0	0.029	0.010	22.367	0.019	0.019	0.000	0.000	0.000	0.000
79	N	83	GLU	-1	-0.847	-0.906	25.285	-0.157	-0.157	0.000	0.000	0.000	0.000
80	N	84	VAL	0	-0.035	-0.025	24.927	0.007	0.007	0.000	0.000	0.000	0.000
81	N	85	GLN	0	0.045	0.025	26.951	0.001	0.001	0.000	0.000	0.000	0.000
82	N	86	LYS	1	0.726	0.832	28.697	0.094	0.094	0.000	0.000	0.000	0.000
83	N	87	GLU	-1	-0.822	-0.884	29.730	-0.150	-0.150	0.000	0.000	0.000	0.000
84	N	88	TYR	0	-0.017	0.002	27.539	0.002	0.002	0.000	0.000	0.000	0.000
85	N	89	THR	0	0.013	-0.014	33.422	0.007	0.007	0.000	0.000	0.000	0.000
86	N	90	GLU	-1	-0.847	-0.900	32.835	-0.075	-0.075	0.000	0.000	0.000	0.000
87	N	91	PRO	0	0.008	0.018	35.984	0.000	0.000	0.000	0.000	0.000	0.000
88	N	92	PHE	0	0.008	-0.010	33.909	0.003	0.003	0.000	0.000	0.000	0.000
89	N	93	ASP	-1	-0.808	-0.908	39.846	-0.038	-0.038	0.000	0.000	0.000	0.000
90	N	94	VAL	0	0.018	0.001	43.507	0.003	0.003	0.000	0.000	0.000	0.000
91	N	95	GLU	-1	-0.895	-0.929	45.854	-0.031	-0.031	0.000	0.000	0.000	0.000
92	N	96	LEU	0	0.014	-0.003	45.439	0.003	0.003	0.000	0.000	0.000	0.000
93	N	97	ASN	0	0.005	0.012	42.713	0.004	0.004	0.000	0.000	0.000	0.000
94	N	98	GLU	-1	-0.802	-0.874	45.656	-0.018	-0.018	0.000	0.000	0.000	0.000
95	N	99	LYS	1	0.826	0.902	49.037	0.033	0.033	0.000	0.000	0.000	0.000
96	N	100	VAL	0	0.033	0.022	45.155	0.002	0.002	0.000	0.000	0.000	0.000
97	N	101	ARG	1	0.858	0.905	46.301	0.020	0.020	0.000	0.000	0.000	0.000
98	N	102	LYS	1	0.837	0.906	49.124	0.022	0.022	0.000	0.000	0.000	0.000
99	N	103	LEU	0	0.047	0.019	51.575	0.001	0.001	0.000	0.000	0.000	0.000
100	N	104	TYR	0	-0.090	-0.050	47.667	0.001	0.001	0.000	0.000	0.000	0.000
101	N	105	GLN	0	-0.045	-0.036	50.895	0.001	0.001	0.000	0.000	0.000	0.000
102	N	106	GLU	-1	-0.930	-0.962	53.263	-0.012	-0.012	0.000	0.000	0.000	0.000
103	N	107	TRP	0	-0.010	-0.001	50.181	0.001	0.001	0.000	0.000	0.000	0.000
104	N	108	GLU	-1	-0.842	-0.879	50.441	-0.002	-0.002	0.000	0.000	0.000	0.000
105	N	109	ASP	-1	-0.852	-0.927	54.584	-0.004	-0.004	0.000	0.000	0.000	0.000
106	N	110	GLU	-1	-0.816	-0.895	57.994	-0.006	-0.006	0.000	0.000	0.000	0.000
107	N	111	THR	0	-0.036	-0.021	55.387	0.001	0.001	0.000	0.000	0.000	0.000
108	N	112	VAL	0	-0.016	-0.002	56.966	0.001	0.001	0.000	0.000	0.000	0.000
109	N	113	LYS	1	0.812	0.884	59.502	0.006	0.006	0.000	0.000	0.000	0.000
110	N	114	VAL	0	0.010	0.000	60.674	0.001	0.001	0.000	0.000	0.000	0.000
111	N	115	SER	0	-0.083	-0.047	59.547	0.001	0.001	0.000	0.000	0.000	0.000
112	N	116	LYS	1	0.798	0.879	62.159	0.000	0.000	0.000	0.000	0.000	0.000
113	N	117	LEU	0	0.027	-0.003	64.882	0.001	0.001	0.000	0.000	0.000	0.000
114	N	118	ARG	1	0.929	0.955	62.865	0.001	0.001	0.000	0.000	0.000	0.000
115	N	119	ARG	1	0.911	0.968	60.919	-0.004	-0.004	0.000	0.000	0.000	0.000
116	N	120	GLU	-1	-0.809	-0.879	68.057	0.001	0.001	0.000	0.000	0.000	0.000
117	N	121	ALA	0	0.021	0.015	70.167	0.000	0.000	0.000	0.000	0.000	0.000
118	N	122	PRO	0	-0.006	-0.006	70.313	0.000	0.000	0.000	0.000	0.000	0.000
119	N	123	GLN	0	0.044	0.019	69.720	0.000	0.000	0.000	0.000	0.000	0.000
120	N	124	VAL	0	-0.001	0.001	73.730	0.000	0.000	0.000	0.000	0.000	0.000
121	N	125	ALA	0	0.033	0.035	76.054	0.000	0.000	0.000	0.000	0.000	0.000
122	N	126	VAL	0	0.010	-0.002	76.219	0.000	0.000	0.000	0.000	0.000	0.000
123	N	127	SER	0	-0.065	-0.011	77.572	0.000	0.000	0.000	0.000	0.000	0.000
124	N	128	GLU	-1	-0.779	-0.884	79.499	0.002	0.002	0.000	0.000	0.000	0.000
125	N	129	TYR	0	0.003	0.006	81.247	0.000	0.000	0.000	0.000	0.000	0.000
126	N	130	THR	0	-0.043	-0.037	81.287	0.000	0.000	0.000	0.000	0.000	0.000
127	N	131	LYS	1	0.760	0.859	81.529	-0.002	-0.002	0.000	0.000	0.000	0.000
128	N	132	GLN	0	-0.048	-0.015	85.230	0.000	0.000	0.000	0.000	0.000	0.000
129	N	133	GLU	-1	-0.855	-0.937	86.666	0.002	0.002	0.000	0.000	0.000	0.000
130	N	134	ASN	0	-0.105	-0.047	86.757	0.000	0.000	0.000	0.000	0.000	0.000
131	N	135	GLN	0	-0.021	-0.033	89.342	0.000	0.000	0.000	0.000	0.000	0.000
132	N	136	LEU	0	0.030	0.027	91.562	0.000	0.000	0.000	0.000	0.000	0.000
133	N	137	LEU	0	-0.039	-0.024	90.706	0.000	0.000	0.000	0.000	0.000	0.000
134	N	138	GLU	-1	-0.859	-0.900	94.472	0.003	0.003	0.000	0.000	0.000	0.000
135	N	139	GLU	-1	-0.970	-0.967	96.869	0.003	0.003	0.000	0.000	0.000	0.000
136	N	140	ILE	0	-0.033	-0.031	95.915	0.000	0.000	0.000	0.000	0.000	0.000
137	N	141	ASP	-1	-0.846	-0.940	94.544	0.005	0.005	0.000	0.000	0.000	0.000
138	N	142	SER	0	-0.052	-0.034	98.052	0.000	0.000	0.000	0.000	0.000	0.000
139	N	143	LEU	0	-0.069	-0.039	101.224	0.000	0.000	0.000	0.000	0.000	0.000
140	N	144	ILE	0	-0.018	-0.012	97.395	0.000	0.000	0.000	0.000	0.000	0.000
141	N	145	ALA	0	-0.017	-0.004	100.475	0.000	0.000	0.000	0.000	0.000	0.000
142	N	146	LYS	1	0.886	0.948	102.197	-0.004	-0.004	0.000	0.000	0.000	0.000
143	N	147	MET	0	-0.084	-0.036	103.404	0.000	0.000	0.000	0.000	0.000	0.000
144	N	148	ASP	-1	-0.902	-0.922	103.387	0.006	0.006	0.000	0.000	0.000	0.000
145	N	149	SER	0	-0.047	-0.048	106.569	0.000	0.000	0.000	0.000	0.000	0.000
146	N	150	SER	0	-0.057	-0.020	110.115	0.000	0.000	0.000	0.000	0.000	0.000
147	N	167	LYS	1	0.927	0.924	142.451	-0.002	-0.002	0.000	0.000	0.000	0.000
148	N	168	THR	0	0.039	0.012	139.817	0.000	0.000	0.000	0.000	0.000	0.000
149	N	169	GLN	0	0.034	0.005	140.457	0.000	0.000	0.000	0.000	0.000	0.000
150	N	170	GLU	-1	-0.823	-0.865	144.426	0.003	0.003	0.000	0.000	0.000	0.000
151	N	171	TYR	0	0.020	0.002	145.220	0.000	0.000	0.000	0.000	0.000	0.000
152	N	172	TRP	0	0.014	0.014	138.346	0.000	0.000	0.000	0.000	0.000	0.000
153	N	173	ASN	0	-0.005	-0.013	145.871	0.000	0.000	0.000	0.000	0.000	0.000
154	N	174	GLN	0	-0.011	0.000	149.170	0.000	0.000	0.000	0.000	0.000	0.000
155	N	175	VAL	0	0.021	0.010	146.176	0.000	0.000	0.000	0.000	0.000	0.000
156	N	176	ALA	0	0.011	0.012	148.641	0.000	0.000	0.000	0.000	0.000	0.000
157	N	177	ASN	0	-0.021	-0.015	150.367	0.000	0.000	0.000	0.000	0.000	0.000
158	N	178	GLN	0	0.020	0.022	151.561	0.000	0.000	0.000	0.000	0.000	0.000
159	N	179	TYR	0	0.021	0.012	150.748	0.000	0.000	0.000	0.000	0.000	0.000
160	N	180	GLY	0	0.046	0.018	153.064	0.000	0.000	0.000	0.000	0.000	0.000
161	N	181	SER	0	-0.005	-0.004	155.648	0.000	0.000	0.000	0.000	0.000	0.000
162	N	182	ILE	0	-0.009	0.012	153.730	0.000	0.000	0.000	0.000	0.000	0.000
163	N	183	LEU	0	-0.010	-0.004	153.620	0.000	0.000	0.000	0.000	0.000	0.000
164	N	184	THR	0	-0.018	-0.022	157.767	0.000	0.000	0.000	0.000	0.000	0.000
165	N	185	SER	0	-0.026	-0.029	160.554	0.000	0.000	0.000	0.000	0.000	0.000
166	N	186	LEU	0	-0.036	-0.006	157.920	0.000	0.000	0.000	0.000	0.000	0.000
167	N	187	LYS	1	0.859	0.904	161.424	-0.003	-0.003	0.000	0.000	0.000	0.000
168	N	188	GLU	-1	-0.822	-0.897	163.390	0.003	0.003	0.000	0.000	0.000	0.000
169	N	189	ILE	0	0.007	-0.003	163.800	0.000	0.000	0.000	0.000	0.000	0.000
170	N	190	ASN	0	-0.040	-0.030	162.669	0.000	0.000	0.000	0.000	0.000	0.000
171	N	191	ASP	-1	-0.777	-0.865	166.397	0.003	0.003	0.000	0.000	0.000	0.000
172	N	192	LYS	1	0.773	0.867	169.335	-0.003	-0.003	0.000	0.000	0.000	0.000
173	N	193	ILE	0	0.024	0.025	167.732	0.000	0.000	0.000	0.000	0.000	0.000
174	N	194	PRO	0	0.016	0.009	170.219	0.000	0.000	0.000	0.000	0.000	0.000
175	N	195	THR	0	-0.004	-0.001	173.124	0.000	0.000	0.000	0.000	0.000	0.000
176	N	196	HIS	0	0.022	0.017	173.572	0.000	0.000	0.000	0.000	0.000	0.000
177	N	197	GLU	-1	-0.743	-0.859	173.974	0.003	0.003	0.000	0.000	0.000	0.000
178	N	198	SER	0	-0.058	-0.025	176.238	0.000	0.000	0.000	0.000	0.000	0.000
179	N	199	LYS	1	0.920	0.945	178.849	-0.002	-0.002	0.000	0.000	0.000	0.000
180	N	200	GLN	0	0.018	0.018	175.557	0.000	0.000	0.000	0.000	0.000	0.000
181	N	201	LYS	1	0.973	0.985	179.945	-0.003	-0.003	0.000	0.000	0.000	0.000
182	N	202	ARG	1	0.910	0.950	181.739	-0.002	-0.002	0.000	0.000	0.000	0.000
183	N	203	LEU	0	0.026	0.017	180.602	0.000	0.000	0.000	0.000	0.000	0.000
184	N	204	ARG	1	0.842	0.892	177.523	-0.003	-0.003	0.000	0.000	0.000	0.000
185	N	205	LEU	0	-0.022	-0.009	184.402	0.000	0.000	0.000	0.000	0.000	0.000
186	N	206	LEU	0	-0.032	-0.024	187.364	0.000	0.000	0.000	0.000	0.000	0.000
187	N	207	LEU	0	0.003	0.001	184.787	0.000	0.000	0.000	0.000	0.000	0.000
188	N	208	ASP	-1	-0.915	-0.944	188.755	0.002	0.002	0.000	0.000	0.000	0.000
189	N	209	LEU	0	-0.023	-0.031	190.463	0.000	0.000	0.000	0.000	0.000	0.000
190	N	210	ILE	0	-0.043	-0.014	191.514	0.000	0.000	0.000	0.000	0.000	0.000
191	N	211	GLU	-1	-0.900	-0.940	191.458	0.002	0.002	0.000	0.000	0.000	0.000
192	N	212	LYS	1	0.870	0.949	194.455	-0.002	-0.002	0.000	0.000	0.000	0.000
193	N	213	GLU	-1	-0.907	-0.962	196.868	0.002	0.002	0.000	0.000	0.000	0.000
194	N	214	VAL	0	-0.106	-0.049	195.118	0.000	0.000	0.000	0.000	0.000	0.000
195	N	215	ALA	0	0.034	0.039	197.717	0.000	0.000	0.000	0.000	0.000	0.000
196	N	216	THR	0	-0.093	-0.052	201.423	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:5:VAL)