FMO DATABASE

FMODB ID: JL319

Calculation Name: 3TC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8S380

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953974.933226
FMO2-HF: Nuclear repulsion	1882958.619577
FMO2-HF: Total energy	-71016.313648
FMO2-MP2: Total energy	-71223.084106

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:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-0.098	2.603	-0.012	-1.139	-1.551	0.001

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.034

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	-0.918	-0.956	3.880	-1.934	-0.057	-0.021	-0.975	-0.881	0.001
4	A	5	ALA	0	-0.009	-0.006	7.101	0.202	0.202	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.026	0.018	8.321	0.019	0.019	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.027	-0.005	10.242	0.078	0.078	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.019	0.000	12.568	0.024	0.024	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.003	0.002	14.510	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.779	-0.873	18.171	0.075	0.075	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.045	-0.049	21.567	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.130	-0.085	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.006	0.008	21.893	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.810	0.911	21.152	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.862	-0.942	16.643	0.019	0.019	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.090	-0.045	16.416	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.750	-0.871	17.589	0.025	0.025	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.016	-0.002	17.757	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.760	0.861	19.855	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.043	0.003	23.000	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.053	-0.045	23.981	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.006	0.003	21.732	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.847	0.922	24.882	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.072	0.040	21.111	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.014	-0.011	24.006	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.049	0.019	24.643	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.008	0.010	24.742	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.005	0.010	27.079	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.017	0.007	29.933	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.028	0.001	33.496	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.003	-0.016	35.166	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.018	0.031	31.349	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.054	0.047	30.616	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.004	-0.009	31.341	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.821	-0.918	28.215	0.083	0.083	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.033	0.010	24.161	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.070	-0.030	27.559	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.012	0.028	29.072	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.007	-0.016	30.557	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.945	0.962	32.649	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.045	0.033	31.863	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.038	-0.020	34.177	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.041	-0.034	37.001	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.000	0.004	34.593	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.885	-0.936	35.861	0.046	0.046	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.010	0.014	33.867	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.017	-0.011	35.449	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.085	-0.039	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.028	-0.018	33.273	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.057	0.028	30.429	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.025	0.020	28.838	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.020	0.017	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.018	-0.003	27.287	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.872	0.931	26.863	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.036	-0.008	29.646	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.018	-0.032	32.375	0.008	0.008	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.010	-0.010	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.856	-0.915	33.502	0.060	0.060	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.015	0.001	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.029	0.007	37.784	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.027	0.001	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.010	-0.002	32.302	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.011	-0.016	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.034	-0.010	29.188	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.022	-0.007	27.623	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.022	0.002	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.942	0.960	21.980	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.044	0.015	16.653	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.001	-0.003	17.529	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.071	0.039	13.560	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.007	0.004	10.866	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.024	-0.021	13.227	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.046	-0.016	8.481	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.001	-0.010	7.928	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.015	0.030	10.056	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.017	0.001	12.235	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.036	-0.030	12.940	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.037	0.026	15.268	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.032	-0.024	13.365	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.004	-0.001	9.097	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.831	-0.930	8.987	0.433	0.433	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.871	-0.933	4.275	2.052	2.312	-0.001	-0.032	-0.227	0.000
82	A	83	GLU	-1	-0.826	-0.906	6.496	0.083	0.083	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.008	-0.003	7.682	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.005	-0.014	10.021	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.023	0.007	13.806	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.009	0.004	16.913	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.035	0.020	19.931	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.010	-0.004	23.676	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.032	-0.014	25.880	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.051	-0.031	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.008	0.008	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.011	-0.005	32.892	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.035	0.017	35.631	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.997	0.979	36.003	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	96	MET	0	0.002	-0.003	35.256	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.057	0.040	29.731	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.075	0.038	28.192	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.012	0.011	27.704	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.049	-0.021	28.131	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.033	-0.005	22.773	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.026	-0.009	20.322	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.827	0.907	21.542	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.009	0.002	18.653	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.032	-0.019	21.697	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.857	-0.937	24.452	0.086	0.086	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.037	-0.030	26.294	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.749	-0.862	27.606	0.066	0.066	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.010	-0.013	30.345	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.087	-0.055	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.099	-0.066	29.754	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.018	0.016	29.260	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.045	-0.042	23.519	0.007	0.007	0.000	0.000	0.000	0.000
113	A	115	MET	0	0.015	0.028	22.323	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.022	-0.007	23.585	0.010	0.010	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.014	0.018	20.176	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.824	-0.914	23.989	0.069	0.069	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.060	-0.034	24.834	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.019	-0.007	26.879	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.012	0.013	23.709	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.017	-0.022	22.215	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.016	-0.024	19.575	0.009	0.009	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.011	0.009	17.498	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.094	-0.054	18.513	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.012	-0.007	17.315	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.811	-0.877	18.397	0.069	0.069	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.051	-0.022	17.845	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.026	-0.010	17.585	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	TRP	0	-0.001	0.022	12.489	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.024	-0.024	13.306	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.816	0.896	5.354	-1.302	-1.302	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.036	-0.015	10.989	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.061	0.030	9.167	0.078	0.078	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.804	0.882	11.710	-0.320	-0.320	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.037	-0.027	14.063	0.048	0.048	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.001	-0.016	16.750	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.016	0.019	18.053	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.005	-0.010	20.279	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.004	0.010	19.882	0.010	0.010	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.010	0.011	14.014	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.024	-0.034	15.559	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.002	-0.004	14.990	0.020	0.020	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.025	0.014	10.154	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.018	-0.005	13.473	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.044	-0.010	9.157	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.021	0.018	11.912	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.004	-0.006	12.748	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.016	0.003	9.991	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.001	-0.006	4.378	-0.010	0.060	-0.001	-0.010	-0.059	0.000
149	A	151	SER	0	-0.045	-0.009	6.056	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.035	-0.015	3.642	-0.232	0.196	0.012	-0.116	-0.325	0.000
151	A	153	ASP	-1	-0.810	-0.881	4.649	1.757	1.823	-0.001	-0.006	-0.059	0.000
152	A	154	ASP	-1	-0.874	-0.935	6.576	0.121	0.121	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.032	-0.020	9.798	-0.156	-0.156	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.053	-0.012	7.730	-0.157	-0.157	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.007	0.013	11.137	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.880	0.942	13.827	-0.450	-0.450	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.014	0.015	16.337	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.047	0.011	18.951	0.008	0.008	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.086	-0.044	22.323	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.033	0.030	26.071	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	HIS	0	0.012	-0.008	28.919	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.071	0.051	31.758	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.016	-0.021	33.951	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.036	0.028	36.992	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.874	0.941	33.591	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.878	0.937	29.743	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.816	0.903	27.860	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.008	-0.004	22.468	0.004	0.004	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.013	-0.009	23.714	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.034	0.027	17.925	0.014	0.014	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.032	0.001	19.825	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.867	0.918	19.146	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.813	-0.907	19.186	0.190	0.190	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.073	-0.037	21.595	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.057	0.040	18.388	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.041	-0.029	20.552	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.794	-0.851	20.473	0.212	0.212	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.091	-0.049	19.400	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.015	0.005	20.536	0.013	0.013	0.000	0.000	0.000	0.000
180	A	183	PHE	0	0.031	0.018	17.078	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.983	0.991	22.405	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	185	GLN	0	0.058	0.033	25.597	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.037	-0.019	26.623	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.002	0.013	29.630	-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:2:PRO)