FMO DATABASE

FMODB ID: V5LJ1

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	OptH
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	-1445391.580208
FMO2-HF: Nuclear repulsion	1362200.863124
FMO2-HF: Total energy	-83190.717083
FMO2-MP2: Total energy	-83429.005106

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.
-3.063	-1.17	0.001	-0.899	-0.995	0.003

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 : 0.006 / q_NPA : -0.002

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	-0.785	-0.902	3.826	-4.375	-2.482	0.001	-0.899	-0.995	0.003
4	A	5	PRO	0	-0.056	-0.029	5.556	0.853	0.853	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.068	-0.015	8.423	0.397	0.397	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.021	-0.017	10.805	0.220	0.220	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.037	0.011	13.405	0.097	0.097	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.790	-0.886	12.662	-0.736	-0.736	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.060	-0.029	15.204	0.101	0.101	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.059	-0.028	17.127	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.008	-0.004	19.540	0.037	0.037	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.041	-0.016	17.742	0.039	0.039	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.017	0.011	19.864	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.071	-0.044	18.294	0.022	0.022	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.016	0.021	12.823	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.057	0.021	12.043	0.084	0.084	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.101	0.034	8.479	0.201	0.201	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.031	0.011	12.783	0.081	0.081	0.000	0.000	0.000	0.000
19	A	20	CYS	0	-0.071	-0.023	15.682	0.051	0.051	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.055	0.029	14.070	0.039	0.039	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.023	0.025	15.000	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.928	0.950	16.746	0.101	0.101	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.006	-0.001	19.446	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.041	-0.008	17.553	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.029	-0.025	19.675	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.026	0.029	21.882	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.006	-0.015	22.569	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.011	0.003	22.080	0.019	0.019	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.873	-0.937	24.417	0.071	0.071	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.007	0.000	27.288	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.037	-0.010	26.100	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.020	-0.035	25.446	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.916	-0.945	30.183	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.020	-0.013	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.024	-0.014	31.359	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.021	0.005	34.176	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.034	-0.005	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.003	-0.009	36.677	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.826	-0.917	37.931	0.066	0.066	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.026	-0.031	39.773	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.018	0.004	41.884	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.029	-0.018	40.896	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.013	0.003	43.161	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.916	0.970	45.307	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.933	0.959	47.803	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.048	-0.016	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.835	-0.918	49.493	0.036	0.036	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.158	-0.053	52.189	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.061	-0.020	52.568	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.037	-0.026	55.266	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.936	-0.961	57.754	0.033	0.033	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.081	-0.043	55.614	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.821	-0.920	52.102	0.041	0.041	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.058	-0.026	47.256	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.025	-0.001	46.382	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.112	0.023	44.860	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.003	-0.004	41.280	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.004	-0.002	40.870	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.066	0.027	40.592	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.870	0.969	35.752	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.912	0.940	34.976	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	63	CYM	-1	-0.936	-0.951	35.797	0.078	0.078	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.054	0.010	34.305	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.917	-0.962	32.368	0.106	0.106	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.946	0.988	31.204	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.010	-0.015	31.145	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.066	0.018	28.454	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.045	-0.016	26.972	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.045	-0.018	26.121	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.019	-0.013	26.302	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.910	0.961	21.027	-0.170	-0.170	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.012	0.021	21.993	0.015	0.015	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.020	-0.019	21.411	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.010	0.001	21.062	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.828	-0.920	17.489	0.220	0.220	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.014	-0.011	17.341	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.029	-0.032	17.610	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.016	0.020	16.211	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.038	0.025	13.529	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.885	0.951	14.270	-0.169	-0.169	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.027	-0.006	15.852	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.871	-0.943	11.542	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.006	-0.005	10.642	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.028	-0.024	12.658	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.037	-0.026	15.732	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.007	-0.007	9.675	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.072	-0.023	11.477	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.021	-0.020	13.839	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.047	-0.015	16.687	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.045	-0.026	15.466	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.952	0.977	8.850	0.772	0.772	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.000	0.023	15.248	0.067	0.067	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.006	-0.003	15.310	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.069	-0.026	13.749	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.008	-0.021	15.834	0.013	0.013	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.041	-0.009	19.212	0.027	0.027	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.036	0.027	19.726	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.003	0.003	20.159	0.036	0.036	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.004	-0.018	23.364	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.885	-0.933	23.332	-0.267	-0.267	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.883	-0.972	22.234	-0.316	-0.316	0.000	0.000	0.000	0.000
102	A	103	LYS	1	1.057	1.035	24.896	0.168	0.168	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.071	-0.034	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.897	0.945	23.631	0.280	0.280	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.911	-0.946	24.556	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.032	-0.004	26.011	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.072	-0.039	24.369	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.013	-0.002	27.227	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.016	0.010	27.941	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.919	-0.955	27.527	-0.207	-0.207	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.910	-0.973	29.003	-0.183	-0.183	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.866	-0.937	32.339	-0.142	-0.142	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.042	-0.014	31.946	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.032	0.010	33.596	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.072	-0.032	35.407	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.020	0.012	37.126	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.003	-0.009	35.528	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.950	0.973	39.250	0.109	0.109	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.924	-0.954	41.472	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.014	-0.010	40.308	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.940	-0.964	43.504	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.015	-0.019	45.378	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.006	-0.004	45.893	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.026	-0.007	46.502	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.860	-0.937	49.670	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.919	0.969	51.279	0.063	0.063	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.026	0.010	52.555	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.858	0.936	52.700	0.063	0.063	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.057	-0.039	55.808	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.848	-0.946	56.828	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.027	0.004	58.450	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.060	-0.028	59.825	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.020	0.009	61.271	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.981	1.005	62.994	0.044	0.044	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.047	-0.036	64.753	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.011	0.009	66.258	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.032	0.020	66.199	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.036	-0.015	68.985	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.025	-0.018	70.591	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.871	-0.925	72.059	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.020	-0.013	73.554	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.928	-0.981	75.066	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.937	-0.967	76.496	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.031	-0.009	76.585	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.877	0.926	78.738	0.030	0.030	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.015	0.008	81.681	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.027	0.006	82.217	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.006	0.015	82.236	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.009	-0.015	85.336	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.946	0.979	87.604	0.022	0.022	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.021	0.008	86.920	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.006	1.000	88.715	0.023	0.023	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.004	0.054	91.443	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.064	-0.036	92.850	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.031	0.002	92.097	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.028	-0.045	94.928	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.007	0.009	97.369	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.030	-0.024	98.673	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.894	-0.942	98.549	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.969	-0.994	100.865	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.042	-0.010	103.218	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.014	-0.016	104.303	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.056	-0.026	103.979	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.009	0.003	107.128	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.013	0.006	108.908	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.941	0.955	105.678	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.978	-0.980	110.985	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.029	-0.023	113.459	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.025	-0.001	115.594	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.063	-0.023	114.144	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.049	0.022	110.131	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.823	-0.902	108.717	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.028	0.003	110.075	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.984	1.000	108.305	0.015	0.015	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.921	-0.979	111.426	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.004	0.000	113.927	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.028	-0.024	113.397	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.015	-0.001	114.690	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.005	0.000	116.665	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.015	0.017	119.166	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.005	-0.014	117.750	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.027	-0.003	119.488	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.015	-0.029	122.376	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.018	0.024	123.656	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.963	0.992	120.322	0.012	0.012	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.938	0.956	126.000	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.000	0.013	128.503	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.034	0.011	128.239	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.061	-0.025	130.202	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.023	0.001	131.994	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.941	0.976	132.786	0.010	0.010	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.913	-0.949	134.080	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.012	-0.001	135.968	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.021	-0.011	138.150	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.967	-0.998	136.425	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.899	0.943	139.746	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.934	-0.948	141.679	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.069	-0.024	143.308	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.890	0.958	145.128	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)