FMO DATABASE

FMODB ID: MNR6Z

Calculation Name: 3LZ8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZ8

Chain ID: B

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	-1592574.523098
FMO2-HF: Nuclear repulsion	1521616.861567
FMO2-HF: Total energy	-70957.661531
FMO2-MP2: Total energy	-71169.248766

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(B:113:ALA)

Summations of interaction energy for fragment #1(B: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.
-11.968	-10.54	12.85	-7.574	-6.702	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.026

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	B	115	ARG	1	0.759	0.854	3.856	0.528	2.468	-0.019	-1.094	-0.827	0.004
4	B	116	GLY	0	0.047	0.046	6.931	-0.015	-0.015	0.000	0.000	0.000	0.000
5	B	117	HIS	0	-0.006	-0.003	9.133	-0.039	-0.039	0.000	0.000	0.000	0.000
6	B	118	ASP	-1	-0.752	-0.855	12.524	-0.478	-0.478	0.000	0.000	0.000	0.000
7	B	119	LEU	0	-0.030	0.001	15.790	0.021	0.021	0.000	0.000	0.000	0.000
8	B	120	GLU	-1	-0.761	-0.842	18.764	-0.268	-0.268	0.000	0.000	0.000	0.000
9	B	121	ILE	0	-0.007	-0.005	22.462	0.016	0.016	0.000	0.000	0.000	0.000
10	B	122	GLU	-1	-0.815	-0.911	25.622	-0.159	-0.159	0.000	0.000	0.000	0.000
11	B	123	VAL	0	-0.056	-0.024	28.429	0.012	0.012	0.000	0.000	0.000	0.000
12	B	124	ALA	0	0.036	0.026	31.073	0.000	0.000	0.000	0.000	0.000	0.000
13	B	125	VAL	0	-0.050	-0.016	34.196	0.003	0.003	0.000	0.000	0.000	0.000
14	B	126	PHE	0	0.017	0.012	36.906	0.000	0.000	0.000	0.000	0.000	0.000
15	B	127	LEU	0	0.041	0.024	40.650	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	128	GLU	-1	-0.846	-0.936	42.590	-0.055	-0.055	0.000	0.000	0.000	0.000
17	B	129	GLU	-1	-0.830	-0.913	38.608	-0.067	-0.067	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.024	0.014	39.104	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	131	LEU	0	-0.042	-0.030	39.379	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	132	ALA	0	-0.018	-0.012	40.334	0.003	0.003	0.000	0.000	0.000	0.000
21	B	133	GLU	-1	-0.849	-0.900	34.584	-0.078	-0.078	0.000	0.000	0.000	0.000
22	B	134	GLN	0	0.013	0.015	34.833	0.004	0.004	0.000	0.000	0.000	0.000
23	B	135	THR	0	-0.017	-0.027	32.571	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	136	ARG	1	0.823	0.906	31.202	0.080	0.080	0.000	0.000	0.000	0.000
25	B	137	THR	0	0.009	-0.002	30.070	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	138	ILE	0	-0.008	0.011	25.045	0.002	0.002	0.000	0.000	0.000	0.000
27	B	139	SER	0	-0.015	-0.023	26.343	0.006	0.006	0.000	0.000	0.000	0.000
28	B	140	TYR	0	-0.079	-0.061	18.717	0.005	0.005	0.000	0.000	0.000	0.000
29	B	141	ASN	0	0.006	-0.013	21.530	0.012	0.012	0.000	0.000	0.000	0.000
30	B	142	LEU	0	-0.024	-0.013	15.564	-0.033	-0.033	0.000	0.000	0.000	0.000
31	B	143	PRO	0	-0.004	0.005	16.190	0.029	0.029	0.000	0.000	0.000	0.000
32	B	144	VAL	0	-0.009	0.005	15.413	0.002	0.002	0.000	0.000	0.000	0.000
33	B	145	TYR	0	0.003	-0.015	13.751	-0.029	-0.029	0.000	0.000	0.000	0.000
34	B	146	ASN	0	0.021	0.012	15.910	0.048	0.048	0.000	0.000	0.000	0.000
35	B	147	VAL	0	0.010	0.003	15.603	0.025	0.025	0.000	0.000	0.000	0.000
36	B	148	PHE	0	-0.042	-0.029	16.205	0.029	0.029	0.000	0.000	0.000	0.000
37	B	149	GLY	0	0.022	0.014	14.726	-0.028	-0.028	0.000	0.000	0.000	0.000
38	B	150	MET	0	-0.024	-0.003	15.691	-0.051	-0.051	0.000	0.000	0.000	0.000
39	B	151	ILE	0	0.001	0.011	17.732	0.027	0.027	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.961	-0.982	18.881	0.172	0.172	0.000	0.000	0.000	0.000
41	B	153	SER	0	-0.027	-0.014	20.272	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	154	GLU	-1	-0.832	-0.918	19.717	-0.063	-0.063	0.000	0.000	0.000	0.000
43	B	155	THR	0	-0.037	-0.006	18.563	0.011	0.011	0.000	0.000	0.000	0.000
44	B	156	PRO	0	0.003	0.008	20.610	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	157	LYS	1	0.915	0.956	16.960	0.131	0.131	0.000	0.000	0.000	0.000
46	B	158	THR	0	-0.010	-0.010	23.152	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	159	LEU	0	0.003	0.002	21.478	0.000	0.000	0.000	0.000	0.000	0.000
48	B	160	ASN	0	-0.001	0.009	26.070	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	161	VAL	0	0.000	0.008	25.780	0.000	0.000	0.000	0.000	0.000	0.000
50	B	162	LYS	1	0.790	0.872	28.506	0.078	0.078	0.000	0.000	0.000	0.000
51	B	163	ILE	0	0.015	0.008	29.946	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	164	PRO	0	0.015	0.007	31.216	0.007	0.007	0.000	0.000	0.000	0.000
53	B	165	ALA	0	0.022	0.011	34.237	0.000	0.000	0.000	0.000	0.000	0.000
54	B	166	GLY	0	-0.052	-0.044	36.869	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	167	VAL	0	-0.050	-0.008	32.914	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	168	VAL	0	-0.002	-0.005	34.913	0.006	0.006	0.000	0.000	0.000	0.000
57	B	169	ASP	-1	-0.792	-0.917	34.716	-0.110	-0.110	0.000	0.000	0.000	0.000
58	B	170	GLY	0	0.022	0.026	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	171	GLN	0	-0.093	-0.034	30.036	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	172	ARG	1	0.794	0.853	22.944	0.236	0.236	0.000	0.000	0.000	0.000
61	B	173	ILE	0	0.000	0.002	25.652	0.007	0.007	0.000	0.000	0.000	0.000
62	B	174	ARG	1	0.813	0.897	16.448	0.358	0.358	0.000	0.000	0.000	0.000
63	B	175	LEU	0	0.013	0.014	20.585	0.014	0.014	0.000	0.000	0.000	0.000
64	B	176	LYS	1	0.955	0.965	13.883	0.378	0.378	0.000	0.000	0.000	0.000
65	B	177	GLY	0	0.001	-0.008	13.352	0.039	0.039	0.000	0.000	0.000	0.000
66	B	178	GLN	0	-0.053	-0.015	14.279	0.049	0.049	0.000	0.000	0.000	0.000
67	B	179	GLY	0	0.056	0.048	15.425	0.040	0.040	0.000	0.000	0.000	0.000
68	B	180	THR	0	-0.005	-0.010	11.634	0.052	0.052	0.000	0.000	0.000	0.000
69	B	181	PRO	0	0.041	-0.001	10.196	-0.120	-0.120	0.000	0.000	0.000	0.000
70	B	182	GLY	0	0.025	0.019	6.637	-0.087	-0.087	0.000	0.000	0.000	0.000
71	B	183	GLU	-1	-0.891	-0.931	3.490	0.433	0.842	0.011	-0.134	-0.285	0.000
72	B	184	ASN	0	-0.054	-0.060	2.014	-12.049	-13.804	12.802	-6.060	-4.986	-0.015
73	B	185	GLY	0	0.006	0.015	3.907	-0.102	0.034	0.000	-0.012	-0.124	0.000
74	B	186	GLY	0	-0.020	0.002	3.328	-0.940	-0.385	0.048	-0.261	-0.342	-0.002
75	B	187	PRO	0	-0.051	-0.037	3.745	0.398	0.541	0.008	-0.013	-0.138	0.000
76	B	188	ASN	0	0.041	0.015	7.536	-0.210	-0.210	0.000	0.000	0.000	0.000
77	B	189	GLY	0	-0.009	0.012	10.231	-0.095	-0.095	0.000	0.000	0.000	0.000
78	B	190	ASP	-1	-0.827	-0.904	12.577	-0.373	-0.373	0.000	0.000	0.000	0.000
79	B	191	LEU	0	-0.003	0.000	16.010	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	192	TRP	0	-0.027	-0.040	18.611	0.038	0.038	0.000	0.000	0.000	0.000
81	B	193	LEU	0	-0.021	-0.007	22.229	0.013	0.013	0.000	0.000	0.000	0.000
82	B	194	VAL	0	-0.004	-0.014	25.808	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	195	ILE	0	-0.008	-0.005	28.353	0.009	0.009	0.000	0.000	0.000	0.000
84	B	196	HIS	0	-0.029	-0.014	30.404	0.004	0.004	0.000	0.000	0.000	0.000
85	B	197	ILE	0	-0.044	-0.035	34.771	0.006	0.006	0.000	0.000	0.000	0.000
86	B	198	ALA	0	-0.014	-0.006	38.297	0.001	0.001	0.000	0.000	0.000	0.000
87	B	199	PRO	0	-0.008	-0.002	40.236	0.001	0.001	0.000	0.000	0.000	0.000
88	B	200	HIS	0	-0.005	-0.003	43.493	0.003	0.003	0.000	0.000	0.000	0.000
89	B	201	PRO	0	-0.019	-0.011	46.527	0.001	0.001	0.000	0.000	0.000	0.000
90	B	202	LEU	0	-0.074	-0.033	49.672	0.003	0.003	0.000	0.000	0.000	0.000
91	B	203	PHE	0	-0.054	-0.040	48.679	0.001	0.001	0.000	0.000	0.000	0.000
92	B	204	ASP	-1	-0.836	-0.908	46.009	-0.066	-0.066	0.000	0.000	0.000	0.000
93	B	205	ILE	0	-0.024	-0.026	42.081	0.001	0.001	0.000	0.000	0.000	0.000
94	B	206	VAL	0	0.025	0.023	44.736	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	207	GLY	0	0.004	0.001	43.882	0.002	0.002	0.000	0.000	0.000	0.000
96	B	208	HIS	0	-0.029	-0.016	42.917	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	209	ASN	0	-0.018	-0.013	45.132	0.001	0.001	0.000	0.000	0.000	0.000
98	B	210	LEU	0	0.043	0.037	46.489	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	211	GLU	-1	-0.829	-0.879	49.394	-0.055	-0.055	0.000	0.000	0.000	0.000
100	B	212	ILE	0	0.039	0.010	51.690	0.000	0.000	0.000	0.000	0.000	0.000
101	B	213	VAL	0	0.005	0.004	54.135	0.001	0.001	0.000	0.000	0.000	0.000
102	B	214	LEU	0	-0.001	0.004	56.557	0.001	0.001	0.000	0.000	0.000	0.000
103	B	215	PRO	0	-0.036	-0.015	59.570	0.001	0.001	0.000	0.000	0.000	0.000
104	B	216	LEU	0	0.031	0.013	62.368	0.000	0.000	0.000	0.000	0.000	0.000
105	B	217	ALA	0	0.038	0.021	66.052	0.000	0.000	0.000	0.000	0.000	0.000
106	B	218	PRO	0	-0.004	-0.015	69.272	0.000	0.000	0.000	0.000	0.000	0.000
107	B	219	TRP	0	0.049	0.012	71.033	0.000	0.000	0.000	0.000	0.000	0.000
108	B	220	GLU	-1	-0.887	-0.933	68.811	-0.028	-0.028	0.000	0.000	0.000	0.000
109	B	221	ALA	0	-0.040	-0.013	68.173	0.000	0.000	0.000	0.000	0.000	0.000
110	B	222	ALA	0	0.006	0.006	69.780	0.000	0.000	0.000	0.000	0.000	0.000
111	B	223	LEU	0	0.006	-0.005	73.312	0.000	0.000	0.000	0.000	0.000	0.000
112	B	224	GLY	0	0.016	0.031	71.114	0.000	0.000	0.000	0.000	0.000	0.000
113	B	225	ALA	0	-0.007	-0.012	69.162	0.001	0.001	0.000	0.000	0.000	0.000
114	B	226	LYS	1	0.901	0.941	68.376	0.026	0.026	0.000	0.000	0.000	0.000
115	B	227	VAL	0	0.057	0.034	64.294	0.001	0.001	0.000	0.000	0.000	0.000
116	B	228	THR	0	-0.018	-0.012	62.869	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	229	VAL	0	-0.004	0.004	57.771	0.000	0.000	0.000	0.000	0.000	0.000
118	B	230	PRO	0	0.033	0.020	55.413	0.000	0.000	0.000	0.000	0.000	0.000
119	B	231	THR	0	-0.025	-0.053	53.803	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	232	LEU	0	0.017	0.007	48.063	0.000	0.000	0.000	0.000	0.000	0.000
121	B	233	LYS	1	0.927	0.971	48.648	0.047	0.047	0.000	0.000	0.000	0.000
122	B	234	GLU	-1	-0.773	-0.868	53.113	-0.039	-0.039	0.000	0.000	0.000	0.000
123	B	235	SER	0	-0.008	0.007	56.585	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	236	ILE	0	-0.015	0.000	58.702	0.001	0.001	0.000	0.000	0.000	0.000
125	B	237	LEU	0	-0.009	-0.009	61.566	0.000	0.000	0.000	0.000	0.000	0.000
126	B	238	LEU	0	0.011	0.019	61.062	0.000	0.000	0.000	0.000	0.000	0.000
127	B	239	THR	0	-0.027	-0.023	64.172	0.001	0.001	0.000	0.000	0.000	0.000
128	B	240	VAL	0	0.003	0.001	65.319	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	241	PRO	0	0.007	-0.003	66.695	0.001	0.001	0.000	0.000	0.000	0.000
130	B	242	PRO	0	0.041	0.030	69.738	0.000	0.000	0.000	0.000	0.000	0.000
131	B	243	GLY	0	-0.003	0.007	71.845	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	244	SER	0	-0.039	-0.020	66.789	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	245	GLN	0	-0.022	-0.018	66.064	0.001	0.001	0.000	0.000	0.000	0.000
134	B	246	ALA	0	-0.007	-0.016	63.372	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	247	GLY	0	0.019	0.012	59.928	0.000	0.000	0.000	0.000	0.000	0.000
136	B	248	GLN	0	-0.055	-0.024	60.276	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	249	ARG	1	0.809	0.881	52.108	0.055	0.055	0.000	0.000	0.000	0.000
138	B	250	LEU	0	0.013	0.017	59.566	0.000	0.000	0.000	0.000	0.000	0.000
139	B	251	ARG	1	0.859	0.907	55.045	0.049	0.049	0.000	0.000	0.000	0.000
140	B	252	ILE	0	0.001	0.007	56.964	0.002	0.002	0.000	0.000	0.000	0.000
141	B	253	LYS	1	0.957	0.965	55.493	0.041	0.041	0.000	0.000	0.000	0.000
142	B	254	GLY	0	0.003	0.000	52.982	0.002	0.002	0.000	0.000	0.000	0.000
143	B	255	LYS	1	0.788	0.882	52.495	0.044	0.044	0.000	0.000	0.000	0.000
144	B	256	GLY	0	0.039	0.030	49.486	0.000	0.000	0.000	0.000	0.000	0.000
145	B	257	LEU	0	0.016	0.003	42.169	0.001	0.001	0.000	0.000	0.000	0.000
146	B	258	VAL	0	-0.008	-0.010	44.980	0.000	0.000	0.000	0.000	0.000	0.000
147	B	259	SER	0	0.017	0.002	40.766	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	260	LYS	1	0.971	0.991	36.321	0.105	0.105	0.000	0.000	0.000	0.000
149	B	261	THR	0	-0.016	-0.005	41.902	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	262	HIS	1	0.852	0.927	43.359	0.079	0.079	0.000	0.000	0.000	0.000
151	B	263	THR	0	0.032	0.012	46.042	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	264	GLY	0	0.025	0.037	48.182	0.000	0.000	0.000	0.000	0.000	0.000
153	B	265	ASP	-1	-0.876	-0.932	49.277	-0.051	-0.051	0.000	0.000	0.000	0.000
154	B	266	LEU	0	0.034	0.023	51.191	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	267	PHE	0	0.001	-0.027	51.622	0.002	0.002	0.000	0.000	0.000	0.000
156	B	268	ALA	0	0.020	0.013	55.198	0.000	0.000	0.000	0.000	0.000	0.000
157	B	269	VAL	0	0.005	0.003	55.044	0.001	0.001	0.000	0.000	0.000	0.000
158	B	270	ILE	0	0.016	0.010	58.159	0.001	0.001	0.000	0.000	0.000	0.000
159	B	271	LYS	1	0.949	0.975	58.137	0.038	0.038	0.000	0.000	0.000	0.000
160	B	272	ILE	0	0.025	0.013	61.838	0.001	0.001	0.000	0.000	0.000	0.000
161	B	273	VAL	0	-0.057	-0.029	62.808	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	274	MET	0	0.008	-0.002	65.859	0.001	0.001	0.000	0.000	0.000	0.000
163	B	275	PRO	0	-0.001	0.012	68.013	0.000	0.000	0.000	0.000	0.000	0.000
164	B	276	THR	0	0.043	0.011	69.605	0.000	0.000	0.000	0.000	0.000	0.000
165	B	277	LYS	1	0.903	0.943	71.353	0.019	0.019	0.000	0.000	0.000	0.000
166	B	278	PRO	0	0.021	0.021	74.497	0.000	0.000	0.000	0.000	0.000	0.000
167	B	279	ASP	-1	-0.767	-0.883	77.445	-0.018	-0.018	0.000	0.000	0.000	0.000
168	B	280	GLU	-1	-0.840	-0.911	80.692	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	281	LYS	1	0.859	0.918	83.938	0.017	0.017	0.000	0.000	0.000	0.000
170	B	282	ALA	0	0.044	0.005	78.850	0.000	0.000	0.000	0.000	0.000	0.000
171	B	283	ARG	1	0.760	0.882	80.277	0.017	0.017	0.000	0.000	0.000	0.000
172	B	284	GLU	-1	-0.796	-0.870	81.221	-0.018	-0.018	0.000	0.000	0.000	0.000
173	B	285	LEU	0	0.026	0.009	81.836	0.000	0.000	0.000	0.000	0.000	0.000
174	B	286	TRP	0	0.024	-0.002	74.138	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	287	GLN	0	-0.028	-0.015	80.254	0.000	0.000	0.000	0.000	0.000	0.000
176	B	288	GLN	0	-0.040	-0.032	83.025	0.000	0.000	0.000	0.000	0.000	0.000
177	B	289	LEU	0	-0.012	-0.009	77.768	0.000	0.000	0.000	0.000	0.000	0.000
178	B	290	ALA	0	-0.041	-0.017	79.843	0.000	0.000	0.000	0.000	0.000	0.000
179	B	291	ALA	0	-0.021	-0.011	80.860	0.000	0.000	0.000	0.000	0.000	0.000
180	B	292	ALA	0	-0.034	-0.013	82.627	0.000	0.000	0.000	0.000	0.000	0.000
181	B	293	GLU	-1	-0.913	-0.959	78.252	-0.025	-0.025	0.000	0.000	0.000	0.000
182	B	294	ALA	0	-0.032	-0.006	79.500	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	295	SER	0	-0.042	-0.017	80.723	0.000	0.000	0.000	0.000	0.000	0.000
184	B	296	PHE	0	-0.004	-0.002	71.242	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	297	ASP	-1	-0.787	-0.899	73.551	-0.029	-0.029	0.000	0.000	0.000	0.000
186	B	298	PRO	0	-0.075	-0.034	70.197	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	299	ARG	1	0.919	0.950	68.908	0.027	0.027	0.000	0.000	0.000	0.000
188	B	300	LYS	1	0.919	0.964	70.138	0.030	0.030	0.000	0.000	0.000	0.000
189	B	301	THR	0	-0.029	-0.008	65.351	0.000	0.000	0.000	0.000	0.000	0.000
190	B	302	TRP	0	-0.035	-0.009	64.790	0.000	0.000	0.000	0.000	0.000	0.000

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