FMO DATABASE

FMODB ID: LNRL9

Calculation Name: 3TFX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TFX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FJB3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2696143.87048
FMO2-HF: Nuclear repulsion	2608127.813193
FMO2-HF: Total energy	-88016.057287
FMO2-MP2: Total energy	-88272.656525

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:ASP)

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

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.
18.993	21.865	0.292	-1.684	-1.48	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.965

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	PRO	0	-0.006	0.001	3.860	-2.118	-0.363	-0.012	-0.853	-0.890	0.004
4	A	5	VAL	0	0.010	0.007	6.366	-2.774	-2.774	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.038	-0.013	9.436	-0.194	-0.194	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.029	-0.006	12.441	-1.086	-1.086	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.052	-0.034	15.656	-0.249	-0.249	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.048	-0.032	18.817	-0.438	-0.438	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.944	-0.959	21.483	12.521	12.521	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.042	-0.036	23.898	-0.244	-0.244	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.825	-0.903	27.140	9.788	9.788	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.004	-0.013	28.995	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.887	-0.968	27.269	10.953	10.953	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.930	-0.958	27.497	9.503	9.503	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.049	-0.018	27.341	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.015	-0.003	21.608	0.418	0.418	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.043	0.002	23.380	0.935	0.935	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.948	0.991	24.472	-9.803	-9.803	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.036	-0.006	20.705	0.189	0.189	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.060	0.019	19.038	0.553	0.553	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.082	-0.036	19.789	0.474	0.474	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.910	0.952	21.101	-11.721	-11.721	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.006	-0.012	15.959	0.255	0.255	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.029	-0.020	15.333	1.110	1.110	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.876	-0.921	14.509	17.032	17.032	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.010	-0.016	14.152	1.306	1.306	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.004	-0.001	11.746	1.647	1.647	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.917	-0.933	9.672	28.428	28.428	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.080	-0.045	10.577	0.335	0.335	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.007	-0.002	8.463	0.045	0.045	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.003	0.016	11.950	-0.491	-0.491	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.890	0.950	15.386	-14.304	-14.304	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.034	0.030	17.549	-0.545	-0.545	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.049	0.015	21.153	0.293	0.293	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.027	-0.022	23.833	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.925	-0.942	27.089	10.353	10.353	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.055	0.035	23.503	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.001	-0.009	25.011	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.017	-0.035	26.894	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.015	0.009	30.003	-0.581	-0.581	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.020	-0.011	27.544	-0.165	-0.165	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.005	0.018	28.809	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.022	-0.041	26.388	0.446	0.446	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.893	-0.938	25.885	10.713	10.713	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.022	0.013	24.442	0.415	0.415	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.012	0.004	20.575	0.500	0.500	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.953	0.978	21.449	-11.641	-11.641	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.951	0.969	22.350	-10.525	-10.525	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.031	-0.015	19.357	0.386	0.386	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.004	-0.017	17.256	0.481	0.481	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.044	-0.018	17.695	0.449	0.449	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.051	-0.027	19.379	0.300	0.300	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.007	0.010	15.436	0.327	0.327	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.021	0.012	13.617	1.235	1.235	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.954	0.983	7.404	-31.525	-31.525	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.039	0.016	12.939	-0.500	-0.500	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.032	-0.021	14.323	0.365	0.365	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.048	0.018	15.972	-0.624	-0.624	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.846	-0.898	19.666	13.839	13.839	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.012	-0.014	21.231	-0.476	-0.476	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.832	0.931	23.187	-13.227	-13.227	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.010	0.015	23.968	-0.579	-0.579	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.021	-0.009	27.307	0.352	0.352	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.819	-0.885	30.112	8.743	8.743	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.002	-0.022	32.159	0.203	0.203	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.011	-0.009	31.161	0.169	0.169	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.036	0.015	31.291	0.403	0.403	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.013	0.006	32.886	0.089	0.089	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.037	0.017	27.111	0.235	0.235	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.000	0.018	28.047	0.366	0.366	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.021	-0.027	28.312	0.448	0.448	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.015	0.015	28.760	0.092	0.092	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.036	-0.001	24.039	0.315	0.315	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.935	0.987	24.166	-10.167	-10.167	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.083	-0.051	25.614	0.211	0.211	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.019	-0.001	22.440	0.149	0.149	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.021	0.022	20.779	0.510	0.510	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.929	0.972	21.361	-10.599	-10.599	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.075	-0.035	21.936	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.029	0.043	18.730	0.165	0.165	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.026	-0.001	16.780	0.779	0.779	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.001	-0.003	10.501	0.081	0.081	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.015	-0.002	9.510	0.755	0.755	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.001	-0.022	15.132	-0.912	-0.912	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.002	-0.018	18.799	0.253	0.253	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.019	0.002	21.028	-0.463	-0.463	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.023	0.010	23.604	0.405	0.405	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.034	0.014	24.539	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.005	0.000	26.306	-0.278	-0.278	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.007	0.003	29.044	-0.361	-0.361	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.037	-0.015	29.536	-0.244	-0.244	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.004	-0.025	27.989	0.181	0.181	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.001	-0.016	28.003	0.507	0.507	0.000	0.000	0.000	0.000
94	A	95	MET	0	0.012	0.043	26.947	0.080	0.080	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.004	0.008	22.976	0.276	0.276	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.981	0.991	24.523	-10.389	-10.389	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.005	0.008	25.860	0.089	0.089	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.001	0.005	24.144	0.099	0.099	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.868	0.930	16.876	-17.301	-17.301	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.881	-0.940	22.677	12.367	12.367	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.019	-0.015	25.418	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.041	-0.038	19.560	0.055	0.055	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.007	0.006	20.701	0.413	0.413	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.029	-0.006	22.349	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.059	-0.036	24.457	-0.337	-0.337	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.025	-0.026	18.257	0.402	0.402	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.024	0.000	20.388	-0.405	-0.405	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.077	0.030	20.358	0.743	0.743	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.028	-0.007	18.601	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.059	-0.032	16.264	1.243	1.243	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.015	0.008	12.654	0.483	0.483	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.030	-0.012	14.661	-0.409	-0.409	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.027	-0.002	14.982	1.314	1.314	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.915	0.950	10.400	-27.054	-27.054	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.009	-0.007	14.934	-0.521	-0.521	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.028	-0.011	13.689	0.262	0.262	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.020	0.002	17.840	-0.766	-0.766	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.014	-0.025	20.417	0.452	0.452	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.027	0.010	22.808	-0.351	-0.351	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.774	-0.884	24.706	9.673	9.673	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.022	-0.014	25.657	0.450	0.450	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.007	-0.007	24.489	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.013	-0.009	27.326	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.023	0.011	30.187	-0.328	-0.328	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.043	0.021	31.110	0.199	0.199	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.870	-0.962	33.422	9.100	9.100	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.936	-0.962	35.037	7.437	7.437	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.039	0.038	35.195	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.036	-0.026	32.077	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.883	0.946	35.333	-7.500	-7.500	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.057	-0.059	38.653	-0.193	-0.193	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.924	-0.935	38.342	7.715	7.715	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.096	-0.064	32.146	0.018	0.018	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.010	0.002	37.424	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.082	-0.004	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.993	0.988	36.493	-8.398	-8.398	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.082	-0.054	32.434	-0.126	-0.126	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.077	0.038	33.658	0.048	0.048	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.103	0.050	28.635	0.335	0.335	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.066	-0.040	27.617	0.339	0.339	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.908	-0.962	27.482	9.400	9.400	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.006	0.003	29.171	0.063	0.063	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.012	0.002	23.704	0.260	0.260	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.003	0.004	23.590	0.442	0.442	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.037	-0.013	24.919	0.341	0.341	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.017	0.002	25.412	0.099	0.099	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.007	0.012	20.816	0.312	0.312	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.965	0.972	21.861	-11.606	-11.606	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.018	0.010	23.592	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.012	0.011	21.491	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.896	0.953	16.570	-16.890	-16.890	0.000	0.000	0.000	0.000
152	A	153	HIS	0	-0.044	-0.028	20.697	0.299	0.299	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.087	-0.059	23.355	-0.652	-0.652	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.030	0.012	21.129	-0.253	-0.253	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.022	-0.002	19.232	0.431	0.431	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.772	-0.876	13.877	19.070	19.070	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.035	0.011	14.024	1.470	1.470	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.039	0.000	15.410	-1.171	-1.171	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.031	-0.008	16.108	0.912	0.912	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.026	-0.001	17.322	-0.504	-0.504	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.000	-0.005	18.240	0.652	0.652	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.048	-0.013	16.754	0.197	0.197	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.017	0.008	17.918	0.295	0.295	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.949	-0.966	20.385	12.537	12.537	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.011	0.014	14.192	-0.233	-0.233	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.975	1.000	17.572	-15.590	-15.590	0.000	0.000	0.000	0.000
167	A	168	LYS	1	1.011	1.013	19.245	-11.927	-11.927	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.000	0.011	18.542	-0.264	-0.264	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.062	-0.042	14.145	-1.010	-1.010	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.920	-0.966	17.543	12.951	12.951	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.111	-0.065	20.665	-0.763	-0.763	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.093	-0.043	17.255	-0.427	-0.427	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.005	0.017	16.753	0.168	0.168	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.812	-0.903	11.691	21.372	21.372	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.976	-0.963	11.462	22.363	22.363	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.002	-0.012	12.115	-1.802	-1.802	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.033	-0.012	8.557	1.577	1.577	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.032	-0.018	11.485	-2.282	-2.282	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.009	0.010	11.761	1.206	1.206	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.005	-0.005	13.597	-1.199	-1.199	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.035	0.015	15.057	0.610	0.610	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.062	-0.023	17.565	-0.332	-0.332	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.015	0.003	13.882	-0.623	-0.623	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.934	0.945	17.121	-13.091	-13.091	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.019	0.034	16.659	-0.263	-0.263	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.035	0.017	17.961	-0.205	-0.205	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.001	-0.004	15.714	0.200	0.200	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.065	0.014	11.345	0.397	0.397	0.000	0.000	0.000	0.000
189	A	201	LYS	1	0.903	0.959	11.796	-14.874	-14.874	0.000	0.000	0.000	0.000
190	A	202	MET	0	-0.021	-0.015	13.305	0.251	0.251	0.000	0.000	0.000	0.000
191	A	203	ALA	0	0.002	0.010	12.288	0.050	0.050	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.880	0.939	8.442	-22.373	-22.373	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.905	-0.950	10.691	16.955	16.955	0.000	0.000	0.000	0.000
194	A	206	TRP	0	-0.097	-0.069	13.703	-0.600	-0.600	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.039	0.029	11.527	-0.724	-0.724	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.031	-0.013	11.480	0.891	0.891	0.000	0.000	0.000	0.000
197	A	209	SER	0	0.042	0.029	7.895	1.168	1.168	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.016	0.003	7.170	3.342	3.342	0.000	0.000	0.000	0.000
199	A	211	ILE	0	-0.020	0.019	9.576	-2.436	-2.436	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.021	-0.013	11.952	0.598	0.598	0.000	0.000	0.000	0.000
201	A	213	VAL	0	0.012	0.011	13.543	-0.904	-0.904	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.076	0.046	16.215	0.038	0.038	0.000	0.000	0.000	0.000
203	A	215	ARG	1	0.978	0.976	19.606	-10.711	-10.711	0.000	0.000	0.000	0.000
204	A	216	PRO	0	-0.041	-0.020	18.247	-0.212	-0.212	0.000	0.000	0.000	0.000
205	A	217	ILE	0	0.045	0.034	14.217	0.025	0.025	0.000	0.000	0.000	0.000
206	A	218	THR	0	0.009	-0.007	18.712	-0.403	-0.403	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.032	-0.019	21.287	-0.494	-0.494	0.000	0.000	0.000	0.000
208	A	220	ALA	0	-0.015	0.012	20.824	-0.418	-0.418	0.000	0.000	0.000	0.000
209	A	221	SER	0	-0.010	-0.029	22.774	-0.249	-0.249	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.881	-0.938	20.615	13.587	13.587	0.000	0.000	0.000	0.000
211	A	223	PRO	0	-0.045	-0.021	19.489	0.605	0.605	0.000	0.000	0.000	0.000
212	A	224	LYS	1	1.041	1.031	15.790	-16.074	-16.074	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.008	0.009	15.296	1.244	1.244	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.021	-0.013	15.837	0.550	0.550	0.000	0.000	0.000	0.000
215	A	227	TYR	0	-0.022	-0.031	10.864	0.758	0.758	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.853	-0.936	10.708	26.191	26.191	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.020	-0.008	10.837	1.397	1.397	0.000	0.000	0.000	0.000
218	A	230	ILE	0	-0.003	-0.006	10.960	0.397	0.397	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.845	0.937	7.023	-26.381	-26.381	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.981	0.994	6.698	-17.630	-17.630	0.000	0.000	0.000	0.000
221	A	233	GLU	-1	-0.870	-0.936	8.338	18.341	18.341	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.067	-0.046	6.843	-0.238	-0.238	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.013	-0.003	2.841	2.496	3.544	0.305	-0.831	-0.523	-0.008
224	A	236	ALA	0	-0.003	0.016	5.365	0.840	0.909	-0.001	0.000	-0.067	0.000
225	A	237	GLU	-1	-0.850	-0.941	5.962	30.337	30.337	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.035	-0.006	8.637	-2.927	-2.927	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.061	-0.020	11.718	-0.714	-0.714	0.000	0.000	0.000	0.000
228	A	240	TYR	0	-0.002	-0.014	13.172	-0.836	-0.836	0.000	0.000	0.000	0.000
229	A	241	PHE	0	0.031	0.018	16.320	0.702	0.702	0.000	0.000	0.000	0.000
230	A	242	GLN	0	0.000	-0.013	18.326	-0.785	-0.785	0.000	0.000	0.000	0.000
231	A	243	SER	0	-0.001	0.020	19.891	0.144	0.144	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)