FMO DATABASE

FMODB ID: VQKR1

Calculation Name: 5V89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5V89

Chain ID: A

ChEMBL ID:

UniProt ID: Q13616

Base Structure: X-ray

Registration Date: 2023-09-21

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2200782.564244
FMO2-HF: Nuclear repulsion	2121108.052625
FMO2-HF: Total energy	-79674.511619
FMO2-MP2: Total energy	-79904.081399

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:101:SER)

Summations of interaction energy for fragment #1(A:101: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.
-1.604	0.298	-0.023	-0.913	-0.968	-0.001

Interaction energy analysis for fragmet #1(A:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.015

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	103	SER	0	0.076	0.035	3.811	-1.065	0.837	-0.023	-0.913	-0.968	-0.001
4	A	104	LYS	1	0.790	0.886	6.280	0.974	0.974	0.000	0.000	0.000	0.000
5	A	105	ARG	1	0.883	0.934	6.342	0.092	0.092	0.000	0.000	0.000	0.000
6	A	106	CYS	0	0.003	0.003	7.889	0.128	0.128	0.000	0.000	0.000	0.000
7	A	107	LEU	0	0.010	0.005	9.671	0.108	0.108	0.000	0.000	0.000	0.000
8	A	108	GLU	-1	-0.811	-0.897	11.922	-0.257	-0.257	0.000	0.000	0.000	0.000
9	A	109	TRP	0	0.009	0.006	11.927	0.035	0.035	0.000	0.000	0.000	0.000
10	A	110	PHE	0	-0.002	0.008	14.001	0.043	0.043	0.000	0.000	0.000	0.000
11	A	111	TYR	0	-0.051	-0.067	15.821	0.019	0.019	0.000	0.000	0.000	0.000
12	A	112	GLU	-1	-0.948	-0.958	17.112	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	113	TYR	0	-0.124	-0.086	17.248	0.027	0.027	0.000	0.000	0.000	0.000
14	A	114	ALA	0	-0.022	-0.009	19.790	0.017	0.017	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.033	0.034	21.773	0.011	0.011	0.000	0.000	0.000	0.000
16	A	116	THR	0	-0.051	-0.039	23.429	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.921	-0.965	24.136	-0.237	-0.237	0.000	0.000	0.000	0.000
18	A	118	ASP	-1	-0.859	-0.910	19.719	-0.433	-0.433	0.000	0.000	0.000	0.000
19	A	119	VAL	0	-0.057	-0.051	20.831	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	120	VAL	0	0.011	0.032	19.588	0.017	0.017	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.050	0.019	22.547	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	122	PRO	0	0.032	-0.002	25.877	0.000	0.000	0.000	0.000	0.000	0.000
23	A	123	GLU	-1	-0.912	-0.946	28.170	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	124	GLY	0	0.035	0.018	24.521	0.007	0.007	0.000	0.000	0.000	0.000
25	A	125	MET	0	-0.036	-0.026	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	126	GLU	-1	-0.914	-0.950	24.641	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	127	LYS	1	0.860	0.940	20.958	0.151	0.151	0.000	0.000	0.000	0.000
28	A	128	PHE	0	-0.013	-0.024	17.169	0.004	0.004	0.000	0.000	0.000	0.000
29	A	129	CYS	0	-0.075	-0.050	21.831	0.007	0.007	0.000	0.000	0.000	0.000
30	A	130	GLU	-1	-0.904	-0.943	24.126	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	131	ASP	-1	-0.790	-0.861	20.493	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	132	ILE	0	-0.103	-0.062	18.669	0.026	0.026	0.000	0.000	0.000	0.000
33	A	133	GLY	0	-0.058	-0.023	21.405	0.013	0.013	0.000	0.000	0.000	0.000
34	A	134	VAL	0	-0.108	-0.057	24.161	0.008	0.008	0.000	0.000	0.000	0.000
35	A	135	GLU	-1	-0.874	-0.936	26.614	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	136	PRO	0	0.045	-0.005	27.189	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	137	GLU	-1	-0.892	-0.922	28.254	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.035	0.004	27.297	0.007	0.007	0.000	0.000	0.000	0.000
39	A	139	VAL	0	0.047	0.020	27.552	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.028	-0.017	22.203	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	141	MET	0	0.028	0.023	22.322	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	142	LEU	0	-0.001	0.007	23.516	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	143	VAL	0	-0.042	-0.018	21.218	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	144	LEU	0	0.007	0.001	16.836	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	145	ALA	0	0.031	0.015	19.138	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	146	TRP	0	-0.016	-0.004	20.818	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	147	LYS	1	0.901	0.951	16.154	0.326	0.326	0.000	0.000	0.000	0.000
48	A	148	LEU	0	-0.071	-0.029	15.277	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.959	-0.978	17.428	-0.420	-0.420	0.000	0.000	0.000	0.000
50	A	150	ALA	0	0.001	0.024	20.332	0.000	0.000	0.000	0.000	0.000	0.000
51	A	151	GLN	0	-0.057	-0.041	21.900	0.051	0.051	0.000	0.000	0.000	0.000
52	A	152	ASN	0	-0.049	-0.020	25.083	0.034	0.034	0.000	0.000	0.000	0.000
53	A	153	MET	0	0.021	0.000	25.951	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	154	GLY	0	0.002	0.000	26.480	0.010	0.010	0.000	0.000	0.000	0.000
55	A	155	TYR	0	-0.050	-0.030	24.622	0.005	0.005	0.000	0.000	0.000	0.000
56	A	156	PHE	0	-0.010	-0.001	18.866	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	157	THR	0	-0.005	-0.022	19.939	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	158	LEU	0	0.048	0.027	14.939	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	159	GLN	0	-0.017	-0.027	14.799	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	160	GLU	-1	-0.776	-0.852	14.915	-0.448	-0.448	0.000	0.000	0.000	0.000
61	A	161	TRP	0	0.050	0.032	12.626	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.002	0.006	8.752	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.905	0.965	10.057	0.331	0.331	0.000	0.000	0.000	0.000
64	A	164	GLY	0	0.037	0.012	11.386	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	165	MET	0	-0.005	0.012	10.914	0.056	0.056	0.000	0.000	0.000	0.000
66	A	166	THR	0	-0.054	-0.041	5.598	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	167	SER	0	-0.125	-0.060	7.841	0.059	0.059	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.023	-0.021	10.397	0.118	0.118	0.000	0.000	0.000	0.000
69	A	169	GLN	0	-0.049	-0.007	6.257	0.437	0.437	0.000	0.000	0.000	0.000
70	A	170	CYS	0	-0.054	-0.011	8.291	0.332	0.332	0.000	0.000	0.000	0.000
71	A	171	ASP	-1	-0.751	-0.879	6.972	-0.244	-0.244	0.000	0.000	0.000	0.000
72	A	172	THR	0	0.041	0.009	9.417	0.021	0.021	0.000	0.000	0.000	0.000
73	A	173	THR	0	0.114	0.057	12.437	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	174	GLU	-1	-0.960	-0.967	13.496	0.283	0.283	0.000	0.000	0.000	0.000
75	A	175	LYS	1	0.879	0.926	7.205	-0.630	-0.630	0.000	0.000	0.000	0.000
76	A	176	LEU	0	0.040	0.021	13.414	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	177	ARG	1	0.887	0.940	15.425	0.022	0.022	0.000	0.000	0.000	0.000
78	A	178	ASN	0	-0.064	-0.029	15.843	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.006	-0.010	14.660	0.017	0.017	0.000	0.000	0.000	0.000
80	A	180	LEU	0	-0.001	0.010	17.152	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	181	ASP	-1	-0.833	-0.911	20.559	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	182	TYR	0	0.006	0.007	16.154	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	183	LEU	0	0.018	0.016	17.452	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	184	ARG	1	0.908	0.927	20.828	0.043	0.043	0.000	0.000	0.000	0.000
85	A	185	SER	0	-0.084	-0.044	22.177	0.001	0.001	0.000	0.000	0.000	0.000
86	A	186	PHE	0	0.000	-0.006	18.903	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	187	LEU	0	-0.038	-0.017	24.520	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	188	ASN	0	-0.024	-0.014	27.576	0.005	0.005	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.781	-0.870	27.119	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	190	SER	0	0.002	0.011	29.136	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	191	THR	0	0.021	-0.002	28.537	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	192	ASN	0	-0.014	-0.046	24.051	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	193	PHE	0	0.015	0.029	26.971	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	194	LYS	1	0.827	0.899	29.314	0.096	0.096	0.000	0.000	0.000	0.000
95	A	195	LEU	0	-0.041	-0.020	25.332	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.028	0.026	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	197	TYR	0	-0.008	-0.028	27.318	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	198	ARG	1	0.859	0.911	30.863	0.119	0.119	0.000	0.000	0.000	0.000
99	A	199	TYR	0	-0.005	-0.015	23.803	0.007	0.007	0.000	0.000	0.000	0.000
100	A	200	ALA	0	0.021	0.010	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	201	PHE	0	-0.024	-0.006	29.789	0.002	0.002	0.000	0.000	0.000	0.000
102	A	202	ASP	-1	-0.841	-0.922	29.583	-0.159	-0.159	0.000	0.000	0.000	0.000
103	A	203	PHE	0	0.027	0.028	24.645	0.001	0.001	0.000	0.000	0.000	0.000
104	A	204	ALA	0	0.025	0.009	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	205	ARG	1	0.835	0.939	31.545	0.169	0.169	0.000	0.000	0.000	0.000
106	A	206	GLU	-1	-0.835	-0.905	32.685	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	207	LYS	1	0.879	0.901	32.985	0.151	0.151	0.000	0.000	0.000	0.000
108	A	208	ASP	-1	-0.919	-0.953	34.870	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	209	GLN	0	0.036	0.044	37.358	0.011	0.011	0.000	0.000	0.000	0.000
110	A	210	ARG	1	0.864	0.912	37.823	0.117	0.117	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.018	-0.023	39.471	0.004	0.004	0.000	0.000	0.000	0.000
112	A	212	LEU	0	0.018	0.043	34.731	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	213	ASP	-1	-0.751	-0.855	38.682	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	214	ILE	0	0.025	-0.008	40.072	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	215	ASN	0	0.003	-0.004	40.962	0.004	0.004	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.039	0.002	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	217	ALA	0	-0.035	-0.021	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	218	LYS	1	0.801	0.887	37.972	0.065	0.065	0.000	0.000	0.000	0.000
119	A	219	CYS	0	-0.044	-0.015	35.318	0.002	0.002	0.000	0.000	0.000	0.000
120	A	220	MET	0	0.018	0.004	30.790	0.000	0.000	0.000	0.000	0.000	0.000
121	A	221	LEU	0	-0.017	-0.009	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	222	GLY	0	0.023	0.018	36.478	0.003	0.003	0.000	0.000	0.000	0.000
123	A	223	LEU	0	-0.055	-0.022	30.372	0.003	0.003	0.000	0.000	0.000	0.000
124	A	224	LEU	0	-0.058	-0.026	29.776	0.001	0.001	0.000	0.000	0.000	0.000
125	A	225	LEU	0	-0.007	-0.025	32.955	0.003	0.003	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.011	0.022	36.079	0.006	0.006	0.000	0.000	0.000	0.000
127	A	227	LYS	1	0.867	0.924	34.375	0.046	0.046	0.000	0.000	0.000	0.000
128	A	228	ILE	0	0.012	0.005	33.656	0.005	0.005	0.000	0.000	0.000	0.000
129	A	229	TRP	0	0.041	0.037	37.142	0.001	0.001	0.000	0.000	0.000	0.000
130	A	230	PRO	0	0.014	-0.001	40.197	0.000	0.000	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.027	0.019	43.449	0.001	0.001	0.000	0.000	0.000	0.000
132	A	232	PHE	0	0.013	0.030	39.980	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	233	PRO	0	0.013	0.003	42.716	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	234	VAL	0	0.041	0.023	44.761	0.000	0.000	0.000	0.000	0.000	0.000
135	A	235	PHE	0	0.007	0.006	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	236	HIS	0	-0.036	-0.025	42.755	0.000	0.000	0.000	0.000	0.000	0.000
137	A	237	GLN	0	0.015	0.000	44.651	0.000	0.000	0.000	0.000	0.000	0.000
138	A	238	PHE	0	0.004	0.009	47.717	0.000	0.000	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.011	0.000	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	240	GLU	-1	-0.855	-0.895	44.784	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	241	GLN	0	-0.065	-0.020	47.931	0.003	0.003	0.000	0.000	0.000	0.000
142	A	242	SER	0	-0.054	-0.017	48.762	0.001	0.001	0.000	0.000	0.000	0.000
143	A	243	LYS	1	0.837	0.890	51.118	0.052	0.052	0.000	0.000	0.000	0.000
144	A	244	TYR	0	-0.064	-0.069	46.777	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	245	LYS	1	0.914	0.947	46.729	0.059	0.059	0.000	0.000	0.000	0.000
146	A	246	VAL	0	-0.015	-0.001	42.805	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	247	ILE	0	0.011	0.019	40.292	0.004	0.004	0.000	0.000	0.000	0.000
148	A	248	ASN	0	0.039	0.011	40.368	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	249	LYS	1	0.847	0.899	32.943	0.145	0.145	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.857	-0.932	38.970	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	251	GLN	0	0.068	0.039	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	252	TRP	0	-0.005	-0.002	33.475	0.004	0.004	0.000	0.000	0.000	0.000
153	A	253	CYS	0	-0.091	-0.048	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	254	ASN	0	0.024	-0.005	38.381	0.004	0.004	0.000	0.000	0.000	0.000
155	A	255	VAL	0	0.029	0.033	39.731	0.004	0.004	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.023	0.009	34.496	0.003	0.003	0.000	0.000	0.000	0.000
157	A	257	GLU	-1	-0.765	-0.867	37.769	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.068	0.048	40.750	0.004	0.004	0.000	0.000	0.000	0.000
159	A	259	SER	0	-0.088	-0.071	39.457	0.003	0.003	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.816	0.906	33.030	0.089	0.089	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.072	-0.041	40.976	0.003	0.003	0.000	0.000	0.000	0.000
162	A	262	ILE	0	-0.022	0.019	44.334	0.003	0.003	0.000	0.000	0.000	0.000
163	A	263	ASN	0	-0.042	-0.026	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	264	LEU	0	0.023	-0.011	44.475	0.000	0.000	0.000	0.000	0.000	0.000
165	A	265	ASP	-1	-0.832	-0.892	48.438	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	266	LEU	0	-0.041	-0.033	49.379	0.000	0.000	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.063	-0.046	52.021	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	268	ASN	0	-0.038	-0.019	48.658	0.001	0.001	0.000	0.000	0.000	0.000
169	A	269	TYR	0	-0.067	-0.064	49.054	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	270	ASP	-1	-0.892	-0.946	52.279	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	271	GLU	-1	-0.900	-0.969	53.625	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	272	ASP	-1	-0.968	-0.959	55.958	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	273	GLY	0	-0.019	-0.001	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	274	ALA	0	-0.074	-0.053	49.321	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	TRP	0	-0.011	0.000	44.130	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	276	PRO	0	-0.002	-0.002	45.172	0.001	0.001	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.097	0.046	48.483	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	LEU	0	-0.070	-0.015	45.566	0.001	0.001	0.000	0.000	0.000	0.000
179	A	279	LEU	0	-0.038	-0.033	44.492	0.001	0.001	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.731	-0.836	48.911	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	281	GLU	-1	-0.768	-0.854	52.029	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	282	PHE	0	-0.060	-0.024	47.306	0.002	0.002	0.000	0.000	0.000	0.000
183	A	283	VAL	0	0.035	0.012	50.723	0.002	0.002	0.000	0.000	0.000	0.000
184	A	284	GLU	-1	-0.938	-0.963	52.883	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	285	TRP	0	-0.046	-0.032	51.164	0.002	0.002	0.000	0.000	0.000	0.000
186	A	286	TYR	0	-0.015	-0.023	51.516	0.001	0.001	0.000	0.000	0.000	0.000
187	A	287	LYS	1	0.889	0.935	54.214	0.039	0.039	0.000	0.000	0.000	0.000
188	A	288	ASP	-1	-0.886	-0.920	57.340	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	289	LYS	1	0.809	0.899	55.565	0.037	0.037	0.000	0.000	0.000	0.000
190	A	290	GLN	0	-0.128	-0.034	54.683	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:SER)