FMO DATABASE

FMODB ID: 53V8Z

Calculation Name: 4LUB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LUB

Chain ID: B

ChEMBL ID:

UniProt ID: Q8DUV6

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	-2139423.05772
FMO2-HF: Nuclear repulsion	2065441.9173
FMO2-HF: Total energy	-73981.14042
FMO2-MP2: Total energy	-74202.687878

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:5:THR)

Summations of interaction energy for fragment #1(B:5:THR)

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.
-7.305	-3.399	8.832	-5.11	-7.628	0.012

Interaction energy analysis for fragmet #1(B:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.001

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	7	LYS	1	0.902	0.932	3.849	-2.057	-0.368	-0.017	-0.834	-0.838	0.004
4	B	8	ILE	0	0.006	0.001	2.665	0.668	1.222	0.270	-0.235	-0.589	0.000
5	B	9	ALA	0	0.043	0.053	6.428	-0.240	-0.240	0.000	0.000	0.000	0.000
6	B	10	TYR	0	-0.040	-0.023	9.858	0.037	0.037	0.000	0.000	0.000	0.000
7	B	11	LEU	0	0.017	0.021	12.371	-0.021	-0.021	0.000	0.000	0.000	0.000
8	B	12	GLY	0	0.000	0.018	16.112	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	13	PRO	0	-0.007	-0.020	17.913	0.003	0.003	0.000	0.000	0.000	0.000
10	B	14	SER	0	0.017	-0.026	17.674	0.005	0.005	0.000	0.000	0.000	0.000
11	B	15	GLY	0	0.002	-0.002	18.199	0.000	0.000	0.000	0.000	0.000	0.000
12	B	16	SER	0	-0.036	0.004	17.726	0.004	0.004	0.000	0.000	0.000	0.000
13	B	17	PHE	0	0.059	0.003	18.361	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	18	THR	0	0.060	0.023	14.000	0.006	0.006	0.000	0.000	0.000	0.000
15	B	19	HIS	0	0.052	0.050	13.304	0.050	0.050	0.000	0.000	0.000	0.000
16	B	20	ASN	0	-0.009	-0.015	13.781	-0.026	-0.026	0.000	0.000	0.000	0.000
17	B	21	VAL	0	0.004	0.010	12.746	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	22	ALA	0	0.015	0.002	9.648	0.058	0.058	0.000	0.000	0.000	0.000
19	B	23	LEU	0	-0.015	-0.012	9.052	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	24	HIS	0	-0.090	-0.044	10.092	-0.056	-0.056	0.000	0.000	0.000	0.000
21	B	25	ALA	0	-0.027	-0.001	8.116	0.018	0.018	0.000	0.000	0.000	0.000
22	B	26	PHE	0	0.001	-0.008	3.056	-1.580	-0.085	0.186	-0.581	-1.099	0.003
23	B	27	PRO	0	0.026	0.023	5.970	-0.494	-0.494	0.000	0.000	0.000	0.000
24	B	28	ALA	0	-0.069	-0.038	5.646	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	29	ALA	0	-0.009	0.010	3.843	-0.528	-0.444	-0.001	-0.023	-0.061	0.000
26	B	30	ASP	-1	-0.861	-0.913	5.762	0.426	0.426	0.000	0.000	0.000	0.000
27	B	31	LEU	0	0.020	0.011	7.569	0.206	0.206	0.000	0.000	0.000	0.000
28	B	32	LEU	0	-0.048	-0.038	9.721	0.026	0.026	0.000	0.000	0.000	0.000
29	B	33	PRO	0	0.006	0.012	11.892	0.075	0.075	0.000	0.000	0.000	0.000
30	B	34	PHE	0	0.003	-0.012	11.926	0.011	0.011	0.000	0.000	0.000	0.000
31	B	35	GLU	-1	-0.913	-0.958	16.471	0.128	0.128	0.000	0.000	0.000	0.000
32	B	36	ASN	0	0.003	-0.003	19.030	0.002	0.002	0.000	0.000	0.000	0.000
33	B	37	ILE	0	0.043	0.015	17.355	0.027	0.027	0.000	0.000	0.000	0.000
34	B	38	THR	0	-0.004	-0.024	16.934	0.037	0.037	0.000	0.000	0.000	0.000
35	B	39	GLU	-1	-0.822	-0.898	17.613	0.246	0.246	0.000	0.000	0.000	0.000
36	B	40	VAL	0	-0.073	-0.022	12.285	0.045	0.045	0.000	0.000	0.000	0.000
37	B	41	ILE	0	-0.008	-0.005	12.668	0.099	0.099	0.000	0.000	0.000	0.000
38	B	42	LYS	1	0.861	0.907	13.441	-0.163	-0.163	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.006	0.019	12.102	0.021	0.021	0.000	0.000	0.000	0.000
40	B	44	TYR	0	-0.013	-0.018	6.508	0.036	0.036	0.000	0.000	0.000	0.000
41	B	45	GLU	-1	-0.820	-0.889	10.400	0.351	0.351	0.000	0.000	0.000	0.000
42	B	46	SER	0	-0.091	-0.049	13.155	-0.068	-0.068	0.000	0.000	0.000	0.000
43	B	47	LYS	1	0.876	0.936	9.631	-0.427	-0.427	0.000	0.000	0.000	0.000
44	B	48	GLN	0	-0.029	-0.006	9.909	0.023	0.023	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.059	-0.035	7.168	-0.023	-0.023	0.000	0.000	0.000	0.000
46	B	50	CYS	0	-0.069	-0.022	2.419	0.500	-1.055	5.352	-1.554	-2.243	0.009
47	B	51	PHE	0	0.025	0.022	2.224	-3.255	-1.616	3.042	-1.883	-2.798	-0.004
48	B	52	ALA	0	-0.005	0.002	5.822	-0.111	-0.111	0.000	0.000	0.000	0.000
49	B	53	ILE	0	-0.025	-0.004	7.707	-0.036	-0.036	0.000	0.000	0.000	0.000
50	B	54	VAL	0	0.023	0.000	11.268	-0.059	-0.059	0.000	0.000	0.000	0.000
51	B	55	PRO	0	-0.003	0.010	14.996	0.007	0.007	0.000	0.000	0.000	0.000
52	B	56	VAL	0	0.010	-0.009	17.213	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	57	GLU	-1	-0.789	-0.881	19.923	0.121	0.121	0.000	0.000	0.000	0.000
54	B	58	ASN	0	0.017	0.024	22.845	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	59	SER	0	0.010	-0.006	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	60	ILE	0	-0.088	-0.037	28.186	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.956	-0.981	27.299	0.097	0.097	0.000	0.000	0.000	0.000
58	B	62	GLY	0	0.025	0.029	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	63	SER	0	-0.037	-0.059	24.761	0.013	0.013	0.000	0.000	0.000	0.000
60	B	64	VAL	0	-0.009	-0.009	21.800	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	65	HIS	0	0.007	-0.011	23.276	0.009	0.009	0.000	0.000	0.000	0.000
62	B	66	GLU	-1	-0.817	-0.889	21.719	0.179	0.179	0.000	0.000	0.000	0.000
63	B	67	THR	0	0.026	0.005	17.751	0.007	0.007	0.000	0.000	0.000	0.000
64	B	68	PHE	0	0.030	0.009	20.069	0.012	0.012	0.000	0.000	0.000	0.000
65	B	69	ASP	-1	-0.803	-0.861	22.208	0.118	0.118	0.000	0.000	0.000	0.000
66	B	70	TYR	0	-0.021	-0.037	17.311	-0.022	-0.022	0.000	0.000	0.000	0.000
67	B	71	LEU	0	0.039	0.008	15.624	0.004	0.004	0.000	0.000	0.000	0.000
68	B	72	PHE	0	-0.027	0.006	19.078	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	73	HIS	0	-0.065	-0.028	22.172	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	74	GLN	0	-0.066	-0.029	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	75	ALA	0	0.053	0.052	15.679	0.005	0.005	0.000	0.000	0.000	0.000
72	B	76	LYS	1	0.899	0.952	12.831	-0.237	-0.237	0.000	0.000	0.000	0.000
73	B	77	ILE	0	-0.079	-0.028	10.064	0.010	0.010	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.881	-0.942	11.779	0.132	0.132	0.000	0.000	0.000	0.000
75	B	79	ALA	0	-0.018	-0.018	11.527	0.070	0.070	0.000	0.000	0.000	0.000
76	B	80	VAL	0	-0.032	-0.017	7.935	-0.031	-0.031	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.000	-0.020	10.605	0.027	0.027	0.000	0.000	0.000	0.000
78	B	82	GLU	-1	-0.772	-0.833	12.337	0.218	0.218	0.000	0.000	0.000	0.000
79	B	83	ILE	0	-0.021	-0.005	11.483	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	84	ILE	0	0.006	0.003	15.795	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	85	LEU	0	-0.024	0.023	18.077	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	86	PRO	0	-0.002	-0.001	20.660	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.040	-0.021	22.269	0.000	0.000	0.000	0.000	0.000	0.000
84	B	88	LYS	1	0.956	0.982	25.255	-0.071	-0.071	0.000	0.000	0.000	0.000
85	B	173	GLU	-1	-0.867	-0.942	27.272	0.070	0.070	0.000	0.000	0.000	0.000
86	B	174	ASN	0	-0.062	-0.041	26.747	0.011	0.011	0.000	0.000	0.000	0.000
87	B	175	TYR	0	0.029	0.019	23.772	0.003	0.003	0.000	0.000	0.000	0.000
88	B	176	THR	0	0.012	0.016	20.417	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	177	ARG	1	0.714	0.819	19.586	-0.165	-0.165	0.000	0.000	0.000	0.000
90	B	178	PHE	0	0.018	-0.003	14.871	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	179	TRP	0	-0.016	-0.020	14.009	0.012	0.012	0.000	0.000	0.000	0.000
92	B	180	VAL	0	0.006	-0.004	7.440	0.023	0.023	0.000	0.000	0.000	0.000
93	B	181	LEU	0	-0.012	-0.012	9.980	-0.058	-0.058	0.000	0.000	0.000	0.000
94	B	182	GLY	0	0.022	-0.006	6.860	0.274	0.274	0.000	0.000	0.000	0.000
95	B	183	ASP	-1	-0.926	-0.960	6.442	0.071	0.071	0.000	0.000	0.000	0.000
96	B	184	GLU	-1	-0.960	-0.970	5.236	-1.816	-1.816	0.000	0.000	0.000	0.000
97	B	185	THR	0	0.026	-0.001	7.036	0.163	0.163	0.000	0.000	0.000	0.000
98	B	186	PRO	0	-0.021	0.014	5.054	0.030	0.030	0.000	0.000	0.000	0.000
99	B	187	THR	0	-0.028	-0.027	6.191	-0.484	-0.484	0.000	0.000	0.000	0.000
100	B	188	ILE	0	0.008	0.004	7.632	0.205	0.205	0.000	0.000	0.000	0.000
101	B	189	HIS	0	-0.019	-0.002	10.106	-0.093	-0.093	0.000	0.000	0.000	0.000
102	B	190	LEU	0	0.009	0.011	12.438	-0.065	-0.065	0.000	0.000	0.000	0.000
103	B	191	LYS	1	0.922	0.950	15.267	-0.123	-0.123	0.000	0.000	0.000	0.000
104	B	192	GLU	-1	-0.839	-0.914	16.396	0.225	0.225	0.000	0.000	0.000	0.000
105	B	193	GLU	-1	-0.939	-0.944	18.624	0.105	0.105	0.000	0.000	0.000	0.000
106	B	194	ASP	-1	-0.803	-0.910	20.190	0.113	0.113	0.000	0.000	0.000	0.000
107	B	195	GLN	0	-0.016	-0.010	16.792	0.029	0.029	0.000	0.000	0.000	0.000
108	B	196	LYS	1	0.903	0.981	19.306	-0.157	-0.157	0.000	0.000	0.000	0.000
109	B	197	ILE	0	-0.024	-0.010	19.303	0.010	0.010	0.000	0.000	0.000	0.000
110	B	198	SER	0	-0.017	-0.021	19.779	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	199	LEU	0	-0.032	-0.015	20.851	0.003	0.003	0.000	0.000	0.000	0.000
112	B	200	ALA	0	0.001	0.002	23.417	0.000	0.000	0.000	0.000	0.000	0.000
113	B	201	LEU	0	-0.009	0.001	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	202	THR	0	0.021	-0.001	28.366	0.000	0.000	0.000	0.000	0.000	0.000
115	B	203	LEU	0	-0.025	-0.007	31.001	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	204	PRO	0	0.048	0.017	34.473	0.001	0.001	0.000	0.000	0.000	0.000
117	B	205	ASP	-1	-0.925	-0.962	37.115	0.044	0.044	0.000	0.000	0.000	0.000
118	B	206	ASN	0	-0.086	-0.056	34.407	0.002	0.002	0.000	0.000	0.000	0.000
119	B	207	LEU	0	0.036	0.018	36.674	0.000	0.000	0.000	0.000	0.000	0.000
120	B	208	PRO	0	0.023	-0.005	37.231	0.000	0.000	0.000	0.000	0.000	0.000
121	B	209	GLY	0	-0.013	0.001	38.295	0.000	0.000	0.000	0.000	0.000	0.000
122	B	210	ALA	0	-0.018	-0.012	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	211	LEU	0	0.046	0.024	33.311	0.000	0.000	0.000	0.000	0.000	0.000
124	B	212	TYR	0	0.043	0.020	35.963	0.001	0.001	0.000	0.000	0.000	0.000
125	B	213	LYS	1	0.915	0.980	37.657	-0.043	-0.043	0.000	0.000	0.000	0.000
126	B	214	ALA	0	0.063	0.037	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	215	LEU	0	0.029	-0.002	32.594	0.001	0.001	0.000	0.000	0.000	0.000
128	B	216	SER	0	-0.029	-0.036	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	217	THR	0	-0.049	-0.005	32.325	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	218	PHE	0	0.032	0.010	27.127	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	219	ALA	0	0.013	0.015	32.553	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	220	TRP	0	-0.108	-0.058	35.440	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	221	ARG	1	0.738	0.847	31.896	-0.050	-0.050	0.000	0.000	0.000	0.000
134	B	222	GLY	0	-0.012	-0.008	33.630	0.000	0.000	0.000	0.000	0.000	0.000
135	B	223	ILE	0	-0.067	-0.021	27.873	0.002	0.002	0.000	0.000	0.000	0.000
136	B	224	ASP	-1	-0.855	-0.925	30.230	0.066	0.066	0.000	0.000	0.000	0.000
137	B	225	LEU	0	-0.075	-0.029	28.839	0.007	0.007	0.000	0.000	0.000	0.000
138	B	226	THR	0	-0.014	-0.018	26.255	0.001	0.001	0.000	0.000	0.000	0.000
139	B	227	LYS	1	0.831	0.905	23.829	-0.140	-0.140	0.000	0.000	0.000	0.000
140	B	228	ILE	0	-0.008	-0.012	28.366	0.000	0.000	0.000	0.000	0.000	0.000
141	B	229	GLU	-1	-0.854	-0.881	27.595	0.101	0.101	0.000	0.000	0.000	0.000
142	B	230	SER	0	-0.025	0.011	29.189	0.001	0.001	0.000	0.000	0.000	0.000
143	B	231	ARG	1	0.820	0.880	26.720	-0.113	-0.113	0.000	0.000	0.000	0.000
144	B	232	PRO	0	0.000	-0.015	30.228	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	233	LEU	0	0.003	0.009	30.038	0.008	0.008	0.000	0.000	0.000	0.000
146	B	234	LYS	1	0.804	0.891	28.703	-0.105	-0.105	0.000	0.000	0.000	0.000
147	B	235	THR	0	0.013	-0.022	32.944	0.001	0.001	0.000	0.000	0.000	0.000
148	B	236	ILE	0	-0.022	-0.007	35.735	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	237	LEU	0	-0.014	-0.017	37.840	0.002	0.002	0.000	0.000	0.000	0.000
150	B	238	GLY	0	-0.015	-0.010	38.690	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	239	GLU	-1	-0.800	-0.835	35.702	0.061	0.061	0.000	0.000	0.000	0.000
152	B	240	TYR	0	-0.043	-0.037	32.881	0.002	0.002	0.000	0.000	0.000	0.000
153	B	241	PHE	0	0.008	0.011	25.056	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	242	PHE	0	-0.007	-0.031	29.337	0.000	0.000	0.000	0.000	0.000	0.000
155	B	243	ILE	0	-0.010	0.002	23.589	0.003	0.003	0.000	0.000	0.000	0.000
156	B	244	ILE	0	-0.003	-0.005	25.745	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	245	ASP	-1	-0.752	-0.826	23.179	0.163	0.163	0.000	0.000	0.000	0.000
158	B	246	PHE	0	-0.019	-0.028	24.395	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	247	GLU	-1	-0.863	-0.930	23.947	0.100	0.100	0.000	0.000	0.000	0.000
160	B	248	ASN	0	-0.108	-0.095	19.345	-0.019	-0.019	0.000	0.000	0.000	0.000
161	B	249	HIS	0	0.025	0.015	22.041	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	250	ASN	0	-0.032	-0.015	24.195	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	251	GLU	-1	-0.703	-0.830	19.631	0.090	0.090	0.000	0.000	0.000	0.000
164	B	252	LYS	1	0.890	0.967	23.686	-0.032	-0.032	0.000	0.000	0.000	0.000
165	B	253	LEU	0	-0.005	-0.012	26.387	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	254	VAL	0	0.080	0.037	23.856	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	255	SER	0	-0.056	-0.039	24.680	0.000	0.000	0.000	0.000	0.000	0.000
168	B	256	PHE	0	0.001	-0.003	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	257	ALA	0	0.016	0.020	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	258	LEU	0	-0.002	-0.001	23.725	0.000	0.000	0.000	0.000	0.000	0.000
171	B	259	GLU	-1	-0.915	-0.958	28.214	0.037	0.037	0.000	0.000	0.000	0.000
172	B	260	GLU	-1	-0.751	-0.855	30.406	0.042	0.042	0.000	0.000	0.000	0.000
173	B	261	LEU	0	-0.008	0.012	28.567	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	262	THR	0	0.006	-0.010	29.730	0.000	0.000	0.000	0.000	0.000	0.000
175	B	263	SER	0	-0.112	-0.054	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	264	ILE	0	-0.055	-0.026	34.979	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	265	GLY	0	-0.021	-0.003	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	266	ILE	0	-0.076	-0.039	30.910	0.002	0.002	0.000	0.000	0.000	0.000
179	B	267	HIS	0	0.018	0.019	28.863	0.002	0.002	0.000	0.000	0.000	0.000
180	B	268	TYR	0	-0.016	-0.021	24.033	0.004	0.004	0.000	0.000	0.000	0.000
181	B	269	LYS	1	0.809	0.894	19.213	-0.177	-0.177	0.000	0.000	0.000	0.000
182	B	270	ILE	0	0.017	-0.002	18.122	0.001	0.001	0.000	0.000	0.000	0.000
183	B	271	LEU	0	-0.015	-0.009	18.038	0.009	0.009	0.000	0.000	0.000	0.000
184	B	272	GLY	0	0.077	0.038	15.628	0.036	0.036	0.000	0.000	0.000	0.000
185	B	273	LYS	1	0.859	0.930	15.408	-0.116	-0.116	0.000	0.000	0.000	0.000
186	B	274	TYR	0	-0.046	-0.024	14.370	0.022	0.022	0.000	0.000	0.000	0.000
187	B	275	ALA	0	0.056	0.045	14.331	-0.033	-0.033	0.000	0.000	0.000	0.000
188	B	276	VAL	0	-0.018	-0.016	15.510	0.038	0.038	0.000	0.000	0.000	0.000
189	B	277	TYR	0	0.013	-0.005	12.718	0.009	0.009	0.000	0.000	0.000	0.000
190	B	278	ARG	1	0.744	0.807	16.959	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:THR)