FMO DATABASE

FMODB ID: G6GZ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1446671.318873
FMO2-HF: Nuclear repulsion	1363478.035158
FMO2-HF: Total energy	-83193.283714
FMO2-MP2: Total energy	-83431.320528

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.
-1.836	-0.16	0.002	-0.787	-0.892	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 : 0.014 / q_NPA : 0.000

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	-0.697	-0.836	3.932	-3.401	-1.725	0.002	-0.787	-0.892	0.003
4	A	5	PRO	0	-0.011	-0.005	5.596	0.866	0.866	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.056	-0.024	8.158	0.379	0.379	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.006	-0.017	10.886	0.169	0.169	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.020	-0.001	13.568	0.067	0.067	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.746	-0.842	12.695	-0.587	-0.587	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.043	-0.026	15.146	0.081	0.081	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.038	-0.031	17.053	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.015	-0.001	19.530	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.002	-0.006	17.632	0.033	0.033	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.019	0.002	20.560	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.042	-0.043	18.739	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.005	-0.008	13.381	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.028	0.023	12.673	0.064	0.064	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.088	0.031	9.258	0.186	0.186	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.021	0.005	12.587	0.082	0.082	0.000	0.000	0.000	0.000
19	A	20	CYS	0	-0.043	0.000	15.562	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.034	0.031	14.165	0.030	0.030	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.012	0.019	14.589	0.026	0.026	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.881	0.920	16.636	0.046	0.046	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.004	0.003	19.295	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.072	-0.053	17.421	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.012	-0.003	19.552	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.031	0.028	21.910	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.018	-0.024	22.494	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.001	0.012	22.278	0.019	0.019	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.865	-0.940	24.311	0.103	0.103	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.004	-0.001	27.201	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.019	-0.002	25.708	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.002	-0.024	25.869	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.924	-0.951	30.191	0.049	0.049	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.021	-0.016	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.020	-0.006	31.037	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.006	0.008	34.044	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.011	0.000	36.157	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.001	-0.007	36.552	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.759	-0.843	37.824	0.071	0.071	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.045	0.006	39.758	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.006	0.001	42.065	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.019	-0.016	40.814	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.011	-0.001	42.452	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.889	0.961	45.328	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.862	0.923	47.734	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.043	0.001	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.853	-0.941	49.400	0.040	0.040	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.086	-0.027	51.868	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.055	-0.028	52.688	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.018	-0.005	55.438	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.915	-0.954	57.809	0.034	0.034	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.065	-0.045	55.430	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.878	-0.934	51.752	0.044	0.044	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.052	-0.033	47.035	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.025	0.016	46.479	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.091	0.017	44.952	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.014	-0.009	41.937	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.007	0.006	41.146	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.026	0.012	40.721	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.836	0.917	34.736	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.855	0.901	35.344	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	63	CYM	-1	-0.855	-0.889	35.904	0.085	0.085	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.032	-0.010	34.388	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.835	-0.900	32.391	0.105	0.105	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.813	0.886	31.148	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.002	-0.005	31.104	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.046	0.011	28.591	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.069	-0.027	26.829	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.013	-0.005	25.952	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.023	-0.011	26.284	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.870	0.923	20.329	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.009	0.019	21.904	0.015	0.015	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.036	-0.018	21.273	0.019	0.019	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.004	0.004	21.076	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.743	-0.853	17.695	0.226	0.226	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.012	0.022	16.990	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.019	-0.026	17.377	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.030	0.025	16.101	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.014	-0.021	13.159	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.859	0.931	13.736	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.040	-0.005	15.924	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.888	-0.960	11.322	0.132	0.132	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.035	0.010	10.707	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.032	-0.014	12.579	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.008	-0.019	15.691	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.039	-0.005	10.462	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.070	-0.034	11.861	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.015	-0.017	13.918	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.043	-0.014	16.943	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.046	-0.029	16.015	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.830	0.904	8.412	0.756	0.756	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.004	0.005	14.698	0.055	0.055	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.007	-0.006	14.845	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.064	-0.021	13.970	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.030	-0.024	16.085	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.047	-0.018	19.135	0.029	0.029	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.049	0.041	19.731	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.013	-0.003	19.696	0.027	0.027	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.012	-0.005	23.439	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.819	-0.908	23.398	-0.207	-0.207	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.791	-0.877	22.203	-0.274	-0.274	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.933	0.959	25.404	0.147	0.147	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.071	-0.028	27.310	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.844	0.893	21.450	0.297	0.297	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.936	-0.961	24.145	-0.181	-0.181	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.038	-0.022	25.882	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.046	-0.021	24.047	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.013	0.005	27.107	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.005	-0.022	27.954	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.952	-0.968	26.855	-0.192	-0.192	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.883	-0.956	28.928	-0.164	-0.164	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.833	-0.897	32.121	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.035	-0.016	31.781	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.028	0.018	33.422	0.016	0.016	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.047	-0.019	35.222	0.010	0.010	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.028	0.013	36.754	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.028	-0.027	35.360	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.873	0.943	38.983	0.101	0.101	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.907	-0.945	41.206	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.001	-0.009	40.366	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.925	-0.963	43.020	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.029	-0.020	44.927	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.011	0.002	45.645	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.031	-0.011	45.872	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.804	-0.869	49.351	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.884	0.939	50.953	0.055	0.055	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.029	0.018	52.256	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.824	0.890	53.120	0.057	0.057	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.030	-0.036	55.309	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.839	-0.900	56.454	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.031	-0.001	58.064	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.062	-0.036	59.418	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.018	-0.013	60.828	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.957	0.991	62.637	0.039	0.039	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.017	-0.023	64.425	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.005	0.003	65.994	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.044	0.019	65.644	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.057	-0.017	68.688	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.001	-0.012	70.412	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.910	-0.948	71.613	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.005	0.000	73.213	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.850	-0.926	74.591	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.952	-0.970	76.391	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.025	-0.020	76.164	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.824	0.894	77.401	0.027	0.027	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.009	0.009	81.261	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.020	0.008	81.665	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.006	0.006	81.819	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.008	-0.008	84.994	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.928	0.970	87.274	0.020	0.020	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.031	0.012	85.839	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.004	1.000	87.843	0.021	0.021	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.001	0.021	91.182	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.048	-0.036	92.594	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.016	-0.004	91.300	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.027	0.000	94.790	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.011	0.010	97.175	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.032	-0.018	97.664	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.889	-0.937	97.919	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.986	-1.001	100.825	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.031	-0.006	102.983	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.004	-0.001	103.860	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.009	0.002	103.229	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.005	-0.003	106.966	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.005	0.018	108.654	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.846	0.898	105.520	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.928	-0.956	110.881	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.050	-0.036	113.196	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.022	0.001	115.010	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.077	-0.029	113.201	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.048	0.016	109.862	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.789	-0.894	108.742	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.022	0.026	109.434	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.828	0.896	108.793	0.013	0.013	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.818	-0.910	110.905	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.011	-0.017	113.578	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.000	-0.008	113.572	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.027	-0.001	114.182	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.011	0.009	116.182	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.022	0.027	118.760	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.019	-0.002	117.618	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.023	0.030	119.956	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.029	-0.041	121.936	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.042	0.022	123.495	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.891	0.945	119.499	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.898	0.948	125.569	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.010	0.016	128.172	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.028	0.010	127.837	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.043	-0.020	129.870	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.027	0.009	131.598	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.797	0.870	132.379	0.009	0.009	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.813	-0.890	133.441	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.023	-0.014	135.399	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.008	0.004	137.770	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.814	-0.890	136.102	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.776	0.879	136.301	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.923	-0.962	141.414	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.089	-0.031	142.844	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.914	0.972	144.721	0.007	0.007	0.000	0.000	0.000	0.000

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