FMO DATABASE

FMODB ID: 6YZLZ

Calculation Name: 3LZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZ8

Chain ID: A

ChEMBL ID:

UniProt ID: A6TH30

Base Structure: X-ray

Registration Date: 2023-09-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1610202.878378
FMO2-HF: Nuclear repulsion	1539245.601153
FMO2-HF: Total energy	-70957.277225
FMO2-MP2: Total energy	-71168.884152

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:113:ALA)

Summations of interaction energy for fragment #1(A:113:ALA)

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.
3.018	4.857	2.009	-1.664	-2.186	-0.003

Interaction energy analysis for fragmet #1(A:113:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	115	ARG	1	0.820	0.909	3.876	-0.455	0.530	-0.010	-0.534	-0.441	0.002
4	A	116	GLY	0	0.031	0.029	6.973	0.251	0.251	0.000	0.000	0.000	0.000
5	A	117	HIS	0	0.021	0.007	10.312	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	118	ASP	-1	-0.808	-0.914	13.627	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	119	LEU	0	-0.011	-0.001	16.715	0.021	0.021	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.802	-0.875	20.187	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.021	-0.014	23.852	0.011	0.011	0.000	0.000	0.000	0.000
10	A	122	GLU	-1	-0.836	-0.903	26.810	0.008	0.008	0.000	0.000	0.000	0.000
11	A	123	VAL	0	-0.058	-0.038	29.865	0.005	0.005	0.000	0.000	0.000	0.000
12	A	124	ALA	0	0.065	0.044	32.561	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	125	VAL	0	-0.040	-0.020	35.921	0.002	0.002	0.000	0.000	0.000	0.000
14	A	126	PHE	0	0.026	0.017	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	127	LEU	0	0.028	0.017	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	128	GLU	-1	-0.804	-0.916	44.300	0.002	0.002	0.000	0.000	0.000	0.000
17	A	129	GLU	-1	-0.784	-0.856	40.571	0.010	0.010	0.000	0.000	0.000	0.000
18	A	130	THR	0	-0.013	-0.010	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	131	LEU	0	-0.053	-0.018	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	132	ALA	0	-0.014	-0.011	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	133	GLU	-1	-0.856	-0.905	37.335	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	134	GLN	0	-0.037	-0.040	37.678	0.002	0.002	0.000	0.000	0.000	0.000
23	A	135	THR	0	-0.032	-0.015	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	136	ARG	1	0.790	0.888	34.078	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	137	THR	0	0.016	-0.007	32.074	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	138	ILE	0	0.008	0.021	28.262	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	139	SER	0	0.022	-0.001	29.032	0.002	0.002	0.000	0.000	0.000	0.000
28	A	140	TYR	0	-0.049	-0.037	20.662	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	141	ASN	0	-0.011	-0.016	24.082	0.002	0.002	0.000	0.000	0.000	0.000
30	A	142	LEU	0	-0.020	-0.010	16.653	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	143	PRO	0	0.012	0.002	18.186	0.019	0.019	0.000	0.000	0.000	0.000
32	A	144	VAL	0	-0.024	0.000	16.689	0.027	0.027	0.000	0.000	0.000	0.000
33	A	145	TYR	0	0.003	-0.015	13.414	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	146	ASN	0	0.084	0.044	14.053	0.095	0.095	0.000	0.000	0.000	0.000
35	A	147	VAL	0	0.025	-0.003	9.083	0.012	0.012	0.000	0.000	0.000	0.000
36	A	148	PHE	0	-0.097	-0.046	11.354	0.007	0.007	0.000	0.000	0.000	0.000
37	A	149	GLY	0	-0.007	-0.002	12.590	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	150	MET	0	-0.065	-0.014	13.400	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	151	ILE	0	0.006	-0.001	16.439	0.045	0.045	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.919	-0.977	17.948	0.300	0.300	0.000	0.000	0.000	0.000
41	A	153	SER	0	0.005	0.017	20.571	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-0.841	-0.921	21.027	0.122	0.122	0.000	0.000	0.000	0.000
43	A	155	THR	0	-0.027	0.005	20.167	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	156	PRO	0	0.018	-0.005	22.398	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	157	LYS	1	0.890	0.955	18.449	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	158	THR	0	-0.018	-0.014	25.091	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	159	LEU	0	-0.023	0.005	25.012	0.002	0.002	0.000	0.000	0.000	0.000
48	A	160	ASN	0	-0.050	-0.039	27.779	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	161	VAL	0	0.030	0.015	28.434	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	162	LYS	1	0.844	0.906	31.384	0.001	0.001	0.000	0.000	0.000	0.000
51	A	163	ILE	0	0.021	0.018	33.073	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	164	PRO	0	-0.005	-0.018	33.832	0.001	0.001	0.000	0.000	0.000	0.000
53	A	165	ALA	0	0.052	0.047	37.049	0.000	0.000	0.000	0.000	0.000	0.000
54	A	166	GLY	0	0.061	0.038	39.727	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	167	VAL	0	-0.086	-0.037	35.067	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	168	VAL	0	-0.007	-0.013	36.468	0.001	0.001	0.000	0.000	0.000	0.000
57	A	169	ASP	-1	-0.769	-0.893	35.959	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	170	GLY	0	0.026	0.022	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	171	GLN	0	-0.043	-0.015	31.684	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	172	ARG	1	0.804	0.866	25.531	0.030	0.030	0.000	0.000	0.000	0.000
61	A	173	ILE	0	-0.035	-0.016	26.636	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	174	ARG	1	0.805	0.909	17.462	0.126	0.126	0.000	0.000	0.000	0.000
63	A	175	LEU	0	-0.004	-0.009	21.954	0.000	0.000	0.000	0.000	0.000	0.000
64	A	176	LYS	1	0.950	0.964	15.714	0.140	0.140	0.000	0.000	0.000	0.000
65	A	177	GLY	0	0.000	-0.013	14.735	0.013	0.013	0.000	0.000	0.000	0.000
66	A	178	GLN	0	0.004	0.015	15.714	0.050	0.050	0.000	0.000	0.000	0.000
67	A	179	GLY	0	0.021	0.024	16.157	0.006	0.006	0.000	0.000	0.000	0.000
68	A	180	THR	0	-0.024	-0.022	11.879	0.000	0.000	0.000	0.000	0.000	0.000
69	A	181	PRO	0	0.015	-0.014	11.213	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	182	GLY	0	0.081	0.048	7.363	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	183	GLU	-1	-0.989	-0.978	7.667	0.886	0.886	0.000	0.000	0.000	0.000
72	A	184	ASN	0	-0.028	-0.042	6.278	0.418	0.418	0.000	0.000	0.000	0.000
73	A	185	GLY	0	0.009	0.005	2.308	3.832	4.303	1.842	-1.306	-1.008	0.000
74	A	186	GLY	0	-0.003	0.006	3.138	-2.411	-2.106	0.178	0.184	-0.667	-0.005
75	A	187	PRO	0	-0.063	-0.023	4.620	0.323	0.401	-0.001	-0.008	-0.070	0.000
76	A	188	ASN	0	0.038	0.006	8.266	0.044	0.044	0.000	0.000	0.000	0.000
77	A	189	GLY	0	0.014	0.019	10.981	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	190	ASP	-1	-0.837	-0.886	13.524	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	191	LEU	0	-0.013	0.005	17.133	0.013	0.013	0.000	0.000	0.000	0.000
80	A	192	TRP	0	-0.037	-0.040	19.184	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	193	LEU	0	0.038	0.026	23.548	0.007	0.007	0.000	0.000	0.000	0.000
82	A	194	VAL	0	-0.021	-0.022	26.991	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	195	ILE	0	-0.008	-0.003	29.540	0.005	0.005	0.000	0.000	0.000	0.000
84	A	196	HIS	0	-0.072	-0.042	33.202	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	197	ILE	0	-0.059	-0.035	35.847	0.002	0.002	0.000	0.000	0.000	0.000
86	A	198	ALA	0	0.025	0.017	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	199	PRO	0	-0.018	-0.017	41.427	0.000	0.000	0.000	0.000	0.000	0.000
88	A	200	HIS	0	0.010	-0.002	44.756	0.001	0.001	0.000	0.000	0.000	0.000
89	A	201	PRO	0	-0.016	-0.021	47.534	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	202	LEU	0	-0.066	-0.023	50.837	0.000	0.000	0.000	0.000	0.000	0.000
91	A	203	PHE	0	-0.044	-0.027	49.648	0.000	0.000	0.000	0.000	0.000	0.000
92	A	204	ASP	-1	-0.839	-0.895	48.774	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	205	ILE	0	-0.017	-0.030	44.389	0.000	0.000	0.000	0.000	0.000	0.000
94	A	206	VAL	0	-0.013	-0.002	47.135	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	207	GLY	0	0.003	-0.003	44.769	0.000	0.000	0.000	0.000	0.000	0.000
96	A	208	HIS	0	0.034	-0.001	43.383	0.002	0.002	0.000	0.000	0.000	0.000
97	A	209	ASN	0	-0.020	0.002	46.741	0.002	0.002	0.000	0.000	0.000	0.000
98	A	210	LEU	0	0.047	0.030	47.547	0.000	0.000	0.000	0.000	0.000	0.000
99	A	211	GLU	-1	-0.842	-0.887	50.867	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	212	ILE	0	0.053	0.028	53.151	0.001	0.001	0.000	0.000	0.000	0.000
101	A	213	VAL	0	-0.005	0.003	55.895	0.000	0.000	0.000	0.000	0.000	0.000
102	A	214	LEU	0	0.009	0.003	58.665	0.001	0.001	0.000	0.000	0.000	0.000
103	A	215	PRO	0	-0.043	-0.019	61.529	0.000	0.000	0.000	0.000	0.000	0.000
104	A	216	LEU	0	0.035	0.016	64.439	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ALA	0	0.019	0.008	68.068	0.000	0.000	0.000	0.000	0.000	0.000
106	A	218	PRO	0	-0.019	-0.025	71.439	0.000	0.000	0.000	0.000	0.000	0.000
107	A	219	TRP	0	0.062	0.016	73.589	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	GLU	-1	-0.883	-0.928	70.513	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	221	ALA	0	-0.027	-0.008	70.436	0.000	0.000	0.000	0.000	0.000	0.000
110	A	222	ALA	0	0.000	0.003	72.051	0.000	0.000	0.000	0.000	0.000	0.000
111	A	223	LEU	0	-0.001	-0.009	75.703	0.000	0.000	0.000	0.000	0.000	0.000
112	A	224	GLY	0	0.006	0.026	73.226	0.000	0.000	0.000	0.000	0.000	0.000
113	A	225	ALA	0	-0.003	-0.012	71.044	0.000	0.000	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.894	0.939	69.343	0.002	0.002	0.000	0.000	0.000	0.000
115	A	227	VAL	0	0.058	0.029	64.925	0.000	0.000	0.000	0.000	0.000	0.000
116	A	228	THR	0	-0.023	-0.019	62.430	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	VAL	0	0.000	0.016	58.865	0.000	0.000	0.000	0.000	0.000	0.000
118	A	230	PRO	0	0.040	0.020	56.280	0.000	0.000	0.000	0.000	0.000	0.000
119	A	231	THR	0	-0.014	-0.039	53.812	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	232	LEU	0	0.009	0.018	47.666	0.001	0.001	0.000	0.000	0.000	0.000
121	A	233	LYS	1	0.875	0.921	50.081	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	GLU	-1	-0.809	-0.885	52.729	0.001	0.001	0.000	0.000	0.000	0.000
123	A	235	SER	0	0.011	0.007	56.560	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	236	ILE	0	-0.019	-0.006	58.982	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	LEU	0	-0.014	0.003	61.751	0.000	0.000	0.000	0.000	0.000	0.000
126	A	238	LEU	0	0.022	0.022	62.329	0.000	0.000	0.000	0.000	0.000	0.000
127	A	239	THR	0	-0.032	-0.029	65.072	0.000	0.000	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.004	0.004	67.177	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	PRO	0	0.004	0.007	68.894	0.000	0.000	0.000	0.000	0.000	0.000
130	A	242	PRO	0	0.043	0.019	71.915	0.000	0.000	0.000	0.000	0.000	0.000
131	A	243	GLY	0	-0.006	0.010	74.233	0.000	0.000	0.000	0.000	0.000	0.000
132	A	244	SER	0	-0.026	-0.014	69.103	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	GLN	0	-0.036	-0.033	68.521	0.000	0.000	0.000	0.000	0.000	0.000
134	A	246	ALA	0	-0.005	-0.015	66.027	0.000	0.000	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.001	0.003	62.191	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	GLN	0	-0.011	-0.003	62.132	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	249	ARG	1	0.808	0.868	54.874	0.011	0.011	0.000	0.000	0.000	0.000
138	A	250	LEU	0	0.002	0.006	61.323	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ARG	1	0.814	0.893	56.139	0.010	0.010	0.000	0.000	0.000	0.000
140	A	252	ILE	0	-0.005	0.002	57.718	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	LYS	1	0.941	0.957	56.629	0.008	0.008	0.000	0.000	0.000	0.000
142	A	254	GLY	0	-0.005	-0.009	53.306	0.001	0.001	0.000	0.000	0.000	0.000
143	A	255	LYS	1	0.842	0.923	52.958	0.003	0.003	0.000	0.000	0.000	0.000
144	A	256	GLY	0	0.004	0.018	50.462	0.000	0.000	0.000	0.000	0.000	0.000
145	A	257	LEU	0	0.013	-0.003	43.470	0.001	0.001	0.000	0.000	0.000	0.000
146	A	258	VAL	0	-0.017	-0.002	44.675	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	259	SER	0	-0.035	-0.032	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.810	0.868	36.888	0.018	0.018	0.000	0.000	0.000	0.000
149	A	261	THR	0	-0.007	-0.002	41.613	0.000	0.000	0.000	0.000	0.000	0.000
150	A	262	HIS	0	0.011	0.021	44.870	0.000	0.000	0.000	0.000	0.000	0.000
151	A	263	THR	0	0.000	0.013	46.667	0.000	0.000	0.000	0.000	0.000	0.000
152	A	264	GLY	0	0.005	0.018	48.762	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	ASP	-1	-0.811	-0.884	50.455	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.039	0.031	52.555	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.049	-0.045	54.121	0.000	0.000	0.000	0.000	0.000	0.000
156	A	268	ALA	0	0.051	0.025	56.994	0.000	0.000	0.000	0.000	0.000	0.000
157	A	269	VAL	0	-0.016	-0.004	57.316	0.000	0.000	0.000	0.000	0.000	0.000
158	A	270	ILE	0	0.004	0.009	60.266	0.001	0.001	0.000	0.000	0.000	0.000
159	A	271	LYS	1	0.912	0.955	62.023	0.003	0.003	0.000	0.000	0.000	0.000
160	A	272	ILE	0	0.035	0.025	64.404	0.000	0.000	0.000	0.000	0.000	0.000
161	A	273	VAL	0	-0.043	-0.024	65.442	0.000	0.000	0.000	0.000	0.000	0.000
162	A	274	MET	0	0.025	0.005	68.378	0.000	0.000	0.000	0.000	0.000	0.000
163	A	275	PRO	0	0.002	0.014	70.823	0.000	0.000	0.000	0.000	0.000	0.000
164	A	276	THR	0	0.041	0.011	72.326	0.000	0.000	0.000	0.000	0.000	0.000
165	A	277	LYS	1	0.885	0.929	74.256	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	278	PRO	0	0.044	0.043	77.611	0.000	0.000	0.000	0.000	0.000	0.000
167	A	279	ASP	-1	-0.830	-0.924	80.298	0.001	0.001	0.000	0.000	0.000	0.000
168	A	280	GLU	-1	-0.787	-0.882	83.724	0.000	0.000	0.000	0.000	0.000	0.000
169	A	281	LYS	1	0.914	0.968	86.022	0.000	0.000	0.000	0.000	0.000	0.000
170	A	282	ALA	0	0.035	0.005	81.241	0.000	0.000	0.000	0.000	0.000	0.000
171	A	283	ARG	1	0.824	0.898	83.222	0.000	0.000	0.000	0.000	0.000	0.000
172	A	284	GLU	-1	-0.857	-0.922	84.310	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	LEU	0	-0.053	-0.024	83.719	0.000	0.000	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.015	-0.003	76.667	0.000	0.000	0.000	0.000	0.000	0.000
175	A	287	GLN	0	-0.050	-0.027	83.022	0.000	0.000	0.000	0.000	0.000	0.000
176	A	288	GLN	0	0.010	-0.008	86.205	0.000	0.000	0.000	0.000	0.000	0.000
177	A	289	LEU	0	-0.020	-0.011	80.709	0.000	0.000	0.000	0.000	0.000	0.000
178	A	290	ALA	0	-0.022	-0.010	83.107	0.000	0.000	0.000	0.000	0.000	0.000
179	A	291	ALA	0	-0.020	-0.010	84.023	0.000	0.000	0.000	0.000	0.000	0.000
180	A	292	ALA	0	-0.046	-0.025	85.419	0.000	0.000	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.896	-0.952	81.164	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.032	-0.003	82.487	0.000	0.000	0.000	0.000	0.000	0.000
183	A	295	SER	0	-0.064	-0.021	83.019	0.000	0.000	0.000	0.000	0.000	0.000
184	A	296	PHE	0	0.012	0.007	73.995	0.000	0.000	0.000	0.000	0.000	0.000
185	A	297	ASP	-1	-0.780	-0.886	77.905	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	298	PRO	0	-0.036	-0.021	73.076	0.000	0.000	0.000	0.000	0.000	0.000
187	A	299	ARG	1	0.898	0.951	72.425	0.005	0.005	0.000	0.000	0.000	0.000
188	A	300	LYS	1	0.905	0.947	73.903	0.006	0.006	0.000	0.000	0.000	0.000
189	A	301	THR	0	0.000	-0.003	68.831	0.000	0.000	0.000	0.000	0.000	0.000
190	A	302	TRP	0	-0.072	-0.026	69.059	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:113:ALA)