FMO DATABASE

FMODB ID: 49M8N

Calculation Name: 5DUD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: B

ChEMBL ID:

UniProt ID: P0AAV4

Base Structure: X-ray

Registration Date: 2023-09-20

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2315304.180093
FMO2-HF: Nuclear repulsion	2234760.119032
FMO2-HF: Total energy	-80544.061062
FMO2-MP2: Total energy	-80782.782054

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:3:ARG)

Summations of interaction energy for fragment #1(B:3:ARG)

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.
-264.472	-270.53	50.435	-22.208	-22.167	-0.261

Interaction energy analysis for fragmet #1(B:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.883

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	5	ARG	1	0.798	0.881	1.945	16.452	16.739	9.970	-4.554	-5.702	-0.044
4	B	6	CYS	0	0.024	0.014	4.483	3.249	3.350	-0.001	-0.017	-0.083	0.000
5	B	7	TYR	0	-0.084	-0.043	6.932	1.485	1.485	0.000	0.000	0.000	0.000
6	B	8	LEU	0	0.011	0.009	10.617	0.243	0.243	0.000	0.000	0.000	0.000
7	B	9	ILE	0	-0.031	-0.018	13.979	0.117	0.117	0.000	0.000	0.000	0.000
8	B	10	GLY	0	-0.004	0.008	16.817	0.716	0.716	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.886	-0.948	18.422	-14.393	-14.393	0.000	0.000	0.000	0.000
10	B	12	THR	0	-0.016	-0.033	19.118	-0.205	-0.205	0.000	0.000	0.000	0.000
11	B	13	ALA	0	-0.017	0.000	17.037	0.064	0.064	0.000	0.000	0.000	0.000
12	B	14	VAL	0	-0.012	0.005	10.525	-0.262	-0.262	0.000	0.000	0.000	0.000
13	B	15	VAL	0	0.007	0.003	11.245	0.905	0.905	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.003	0.012	4.874	-2.208	-2.208	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-0.844	-0.921	7.315	-28.120	-28.120	0.000	0.000	0.000	0.000
16	B	18	LEU	0	0.000	-0.007	3.860	-8.208	-7.805	0.002	-0.128	-0.276	0.000
17	B	19	GLU	-1	-0.819	-0.887	1.863	-54.539	-54.653	10.452	-5.220	-5.118	-0.051
18	B	20	PRO	0	0.021	-0.005	4.655	1.695	1.776	-0.001	-0.009	-0.071	0.000
19	B	21	PRO	0	-0.031	-0.011	5.993	1.863	1.863	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.017	0.014	7.376	-1.200	-1.200	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.006	0.008	7.414	0.673	0.673	0.000	0.000	0.000	0.000
22	B	24	LEU	0	0.024	0.024	10.107	-0.913	-0.913	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.006	-0.003	10.795	0.036	0.036	0.000	0.000	0.000	0.000
24	B	26	SER	0	0.018	-0.006	7.234	-1.132	-1.132	0.000	0.000	0.000	0.000
25	B	27	GLN	0	0.007	-0.015	9.358	-1.669	-1.669	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.824	0.900	12.273	16.871	16.871	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.833	0.911	9.575	26.934	26.934	0.000	0.000	0.000	0.000
28	B	30	ILE	0	-0.003	0.005	9.776	-0.049	-0.049	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.036	-0.020	12.779	0.711	0.711	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.785	0.900	14.623	17.369	17.369	0.000	0.000	0.000	0.000
31	B	33	LEU	0	0.002	-0.009	9.317	0.373	0.373	0.000	0.000	0.000	0.000
32	B	34	ALA	0	0.002	-0.012	13.447	0.504	0.504	0.000	0.000	0.000	0.000
33	B	35	GLN	0	-0.052	-0.037	16.226	0.357	0.357	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.877	0.920	12.414	21.924	21.924	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.045	-0.025	12.833	0.025	0.025	0.000	0.000	0.000	0.000
36	B	38	VAL	0	0.019	0.008	16.808	0.443	0.443	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.934	-0.944	20.361	-13.470	-13.470	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.052	-0.014	16.279	0.238	0.238	0.000	0.000	0.000	0.000
39	B	41	PRO	0	0.024	-0.002	21.906	-0.176	-0.176	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.031	-0.021	18.442	-0.492	-0.492	0.000	0.000	0.000	0.000
41	B	43	VAL	0	0.036	0.042	17.297	-0.414	-0.414	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.078	-0.043	20.271	0.848	0.848	0.000	0.000	0.000	0.000
43	B	45	GLU	-1	-0.880	-0.940	20.672	-12.898	-12.898	0.000	0.000	0.000	0.000
44	B	46	ALA	0	-0.010	-0.008	16.874	-0.961	-0.961	0.000	0.000	0.000	0.000
45	B	47	ILE	0	-0.001	0.008	17.290	0.542	0.542	0.000	0.000	0.000	0.000
46	B	48	PRO	0	0.002	0.003	15.453	-1.094	-1.094	0.000	0.000	0.000	0.000
47	B	49	GLY	0	0.038	0.010	14.316	1.412	1.412	0.000	0.000	0.000	0.000
48	B	50	MET	0	-0.040	-0.016	12.694	-0.551	-0.551	0.000	0.000	0.000	0.000
49	B	51	ASN	0	0.017	0.012	6.282	0.559	0.559	0.000	0.000	0.000	0.000
50	B	52	ASN	0	-0.058	-0.030	8.280	-2.551	-2.551	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.030	0.011	10.613	1.928	1.928	0.000	0.000	0.000	0.000
52	B	54	THR	0	0.012	0.021	12.037	-1.508	-1.508	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.012	-0.011	12.934	0.856	0.856	0.000	0.000	0.000	0.000
54	B	56	ILE	0	0.014	0.009	15.593	-0.273	-0.273	0.000	0.000	0.000	0.000
55	B	57	LEU	0	0.018	-0.001	15.687	0.214	0.214	0.000	0.000	0.000	0.000
56	B	58	ARG	1	0.866	0.910	19.570	13.070	13.070	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.061	-0.037	21.525	0.692	0.692	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.048	0.033	19.502	-0.531	-0.531	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.846	-0.900	19.994	-13.592	-13.592	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.060	-0.049	21.095	-0.030	-0.030	0.000	0.000	0.000	0.000
61	B	63	LEU	0	-0.010	-0.014	16.926	-0.550	-0.550	0.000	0.000	0.000	0.000
62	B	64	ALA	0	-0.004	0.019	15.550	-1.342	-1.342	0.000	0.000	0.000	0.000
63	B	65	LEU	0	-0.004	-0.011	14.265	-1.206	-1.206	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.770	-0.873	12.891	-22.003	-22.003	0.000	0.000	0.000	0.000
65	B	67	ALA	0	0.009	0.014	11.647	-2.168	-2.168	0.000	0.000	0.000	0.000
66	B	68	ILE	0	-0.009	-0.011	8.040	-2.457	-2.457	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.840	-0.909	7.107	-29.431	-29.431	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.715	0.843	8.045	17.143	17.143	0.000	0.000	0.000	0.000
69	B	71	LEU	0	0.021	0.009	8.259	-0.786	-0.786	0.000	0.000	0.000	0.000
70	B	72	GLN	0	0.048	0.027	1.828	-26.698	-29.773	10.158	-3.661	-3.422	-0.045
71	B	73	ARG	1	0.848	0.912	4.416	23.859	23.946	-0.001	-0.012	-0.074	0.000
72	B	74	TRP	0	0.013	-0.013	6.664	1.409	1.409	0.000	0.000	0.000	0.000
73	B	75	TRP	0	0.002	0.010	3.060	7.595	8.238	0.074	-0.152	-0.564	0.001
74	B	76	GLU	-1	-0.839	-0.930	1.865	-117.810	-122.281	19.782	-8.455	-6.857	-0.122
75	B	77	GLU	-1	-0.890	-0.905	5.415	-19.811	-19.811	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.049	-0.033	7.591	3.051	3.051	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.787	-0.877	10.153	-19.111	-19.111	0.000	0.000	0.000	0.000
78	B	80	ALA	0	-0.018	-0.013	13.689	0.610	0.610	0.000	0.000	0.000	0.000
79	B	81	LEU	0	-0.002	-0.005	13.837	0.244	0.244	0.000	0.000	0.000	0.000
80	B	82	GLU	-1	-0.846	-0.919	16.545	-15.137	-15.137	0.000	0.000	0.000	0.000
81	B	83	PRO	0	0.019	0.036	18.279	0.390	0.390	0.000	0.000	0.000	0.000
82	B	84	GLU	-1	-0.781	-0.869	20.534	-13.777	-13.777	0.000	0.000	0.000	0.000
83	B	85	SER	0	-0.049	-0.047	22.159	0.112	0.112	0.000	0.000	0.000	0.000
84	B	86	ARG	1	0.770	0.869	23.222	13.218	13.218	0.000	0.000	0.000	0.000
85	B	87	PHE	0	0.001	-0.002	25.966	-0.325	-0.325	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.010	-0.002	28.729	0.316	0.316	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.813	-0.887	30.703	-9.224	-9.224	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.019	-0.008	30.334	0.099	0.099	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.031	-0.007	34.215	0.036	0.036	0.000	0.000	0.000	0.000
90	B	92	VAL	0	-0.001	-0.005	34.154	-0.026	-0.026	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.006	-0.003	37.585	0.145	0.145	0.000	0.000	0.000	0.000
92	B	94	TYR	0	0.018	-0.016	33.097	0.045	0.045	0.000	0.000	0.000	0.000
93	B	95	GLY	0	0.005	-0.003	39.536	0.203	0.203	0.000	0.000	0.000	0.000
94	B	96	GLY	0	-0.009	-0.007	41.437	0.034	0.034	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.009	-0.024	43.489	-0.079	-0.079	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.014	0.017	41.345	-0.063	-0.063	0.000	0.000	0.000	0.000
97	B	99	GLY	0	-0.011	0.001	38.773	-0.232	-0.232	0.000	0.000	0.000	0.000
98	B	100	PRO	0	-0.010	-0.008	39.581	0.051	0.051	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.756	-0.850	36.840	-7.709	-7.709	0.000	0.000	0.000	0.000
100	B	102	LEU	0	-0.025	0.010	36.909	-0.074	-0.074	0.000	0.000	0.000	0.000
101	B	103	ALA	0	0.021	0.003	38.454	-0.048	-0.048	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.017	-0.001	37.535	0.064	0.064	0.000	0.000	0.000	0.000
103	B	105	VAL	0	0.012	-0.001	33.163	-0.089	-0.089	0.000	0.000	0.000	0.000
104	B	106	ALA	0	-0.024	-0.010	35.402	-0.094	-0.094	0.000	0.000	0.000	0.000
105	B	107	ALA	0	0.010	0.003	37.611	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	108	HIS	0	-0.090	-0.053	33.989	0.164	0.164	0.000	0.000	0.000	0.000
107	B	109	CYS	0	-0.033	0.000	31.627	-0.113	-0.113	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.001	0.021	34.266	-0.044	-0.044	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.027	-0.014	34.275	0.080	0.080	0.000	0.000	0.000	0.000
110	B	112	SER	0	0.028	0.007	38.256	0.050	0.050	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.822	-0.939	38.863	-7.103	-7.103	0.000	0.000	0.000	0.000
112	B	114	LYS	1	0.890	0.955	38.758	6.570	6.570	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.043	0.019	36.907	-0.180	-0.180	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.005	0.009	34.250	-0.209	-0.209	0.000	0.000	0.000	0.000
115	B	117	VAL	0	-0.011	-0.002	33.788	-0.227	-0.227	0.000	0.000	0.000	0.000
116	B	118	GLU	-1	-0.877	-0.936	34.850	-7.500	-7.500	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.013	0.022	29.721	-0.163	-0.163	0.000	0.000	0.000	0.000
118	B	120	HIS	0	0.009	0.010	29.047	-0.036	-0.036	0.000	0.000	0.000	0.000
119	B	121	SER	0	0.010	-0.009	30.275	-0.227	-0.227	0.000	0.000	0.000	0.000
120	B	122	SER	0	-0.089	-0.054	31.358	0.027	0.027	0.000	0.000	0.000	0.000
121	B	123	VAL	0	-0.052	-0.012	25.075	-0.120	-0.120	0.000	0.000	0.000	0.000
122	B	124	GLU	-1	-0.897	-0.926	25.233	-10.707	-10.707	0.000	0.000	0.000	0.000
123	B	125	TYR	0	-0.049	-0.050	23.442	-0.444	-0.444	0.000	0.000	0.000	0.000
124	B	126	VAL	0	0.027	0.009	19.032	0.020	0.020	0.000	0.000	0.000	0.000
125	B	127	VAL	0	-0.024	-0.005	20.911	-0.225	-0.225	0.000	0.000	0.000	0.000
126	B	128	TRP	0	0.008	0.005	12.325	-0.984	-0.984	0.000	0.000	0.000	0.000
127	B	129	PHE	0	0.008	0.003	17.061	-1.056	-1.056	0.000	0.000	0.000	0.000
128	B	130	LEU	0	0.016	0.015	19.196	0.684	0.684	0.000	0.000	0.000	0.000
129	B	131	GLY	0	0.060	0.020	21.801	-0.589	-0.589	0.000	0.000	0.000	0.000
130	B	132	PHE	0	-0.024	0.005	23.559	0.489	0.489	0.000	0.000	0.000	0.000
131	B	133	GLN	0	-0.003	0.001	26.055	0.653	0.653	0.000	0.000	0.000	0.000
132	B	134	PRO	0	0.031	0.007	27.983	-0.329	-0.329	0.000	0.000	0.000	0.000
133	B	135	GLY	0	0.063	0.025	28.059	0.326	0.326	0.000	0.000	0.000	0.000
134	B	136	PHE	0	-0.068	-0.015	24.251	0.205	0.205	0.000	0.000	0.000	0.000
135	B	137	PRO	0	-0.012	0.002	24.129	-0.514	-0.514	0.000	0.000	0.000	0.000
136	B	138	TYR	0	-0.007	-0.005	19.699	0.304	0.304	0.000	0.000	0.000	0.000
137	B	139	LEU	0	-0.015	0.001	20.387	-0.546	-0.546	0.000	0.000	0.000	0.000
138	B	140	GLY	0	-0.003	-0.006	18.454	0.232	0.232	0.000	0.000	0.000	0.000
139	B	141	SER	0	-0.039	-0.033	17.963	0.083	0.083	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.013	0.031	20.223	0.351	0.351	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.035	0.014	23.194	-0.228	-0.228	0.000	0.000	0.000	0.000
142	B	144	GLU	-1	-0.887	-0.944	24.039	-10.506	-10.506	0.000	0.000	0.000	0.000
143	B	145	GLN	0	-0.040	-0.017	25.449	0.034	0.034	0.000	0.000	0.000	0.000
144	B	146	LEU	0	0.000	-0.017	28.090	0.313	0.313	0.000	0.000	0.000	0.000
145	B	147	HIS	0	-0.066	-0.027	21.896	-0.020	-0.020	0.000	0.000	0.000	0.000
146	B	148	THR	0	0.050	0.016	27.393	0.268	0.268	0.000	0.000	0.000	0.000
147	B	149	PRO	0	-0.019	-0.015	29.283	-0.250	-0.250	0.000	0.000	0.000	0.000
148	B	150	ARG	1	0.854	0.939	23.940	11.041	11.041	0.000	0.000	0.000	0.000
149	B	151	ARG	1	0.738	0.851	31.345	7.745	7.745	0.000	0.000	0.000	0.000
150	B	152	ALA	0	0.027	0.035	34.948	0.204	0.204	0.000	0.000	0.000	0.000
151	B	153	GLU	-1	-0.737	-0.850	35.896	-7.501	-7.501	0.000	0.000	0.000	0.000
152	B	154	PRO	0	-0.011	0.007	37.989	0.013	0.013	0.000	0.000	0.000	0.000
153	B	155	ARG	1	0.818	0.871	39.737	7.145	7.145	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.013	-0.003	40.852	0.168	0.168	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.025	-0.008	38.626	-0.172	-0.172	0.000	0.000	0.000	0.000
156	B	158	VAL	0	-0.008	0.004	34.547	0.193	0.193	0.000	0.000	0.000	0.000
157	B	159	PRO	0	0.016	0.003	37.537	-0.081	-0.081	0.000	0.000	0.000	0.000
158	B	160	ALA	0	0.029	0.039	36.461	-0.185	-0.185	0.000	0.000	0.000	0.000
159	B	161	GLY	0	0.057	0.037	35.585	0.233	0.233	0.000	0.000	0.000	0.000
160	B	162	SER	0	-0.042	-0.046	35.393	0.108	0.108	0.000	0.000	0.000	0.000
161	B	163	VAL	0	0.006	0.010	31.417	-0.311	-0.311	0.000	0.000	0.000	0.000
162	B	164	GLY	0	0.027	0.001	31.025	0.304	0.304	0.000	0.000	0.000	0.000
163	B	165	ILE	0	-0.003	0.022	27.912	-0.322	-0.322	0.000	0.000	0.000	0.000
164	B	166	GLY	0	0.039	0.001	27.228	0.313	0.313	0.000	0.000	0.000	0.000
165	B	167	GLY	0	-0.007	0.025	25.138	-0.416	-0.416	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.038	0.023	20.478	0.196	0.196	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.067	-0.053	19.627	-0.748	-0.748	0.000	0.000	0.000	0.000
168	B	170	THR	0	0.034	0.009	23.475	0.569	0.569	0.000	0.000	0.000	0.000
169	B	171	GLY	0	0.048	0.020	25.101	-0.476	-0.476	0.000	0.000	0.000	0.000
170	B	172	VAL	0	-0.002	-0.013	27.503	0.342	0.342	0.000	0.000	0.000	0.000
171	B	173	TYR	0	0.012	0.005	29.968	-0.404	-0.404	0.000	0.000	0.000	0.000
172	B	174	PRO	0	-0.003	0.012	30.264	0.314	0.314	0.000	0.000	0.000	0.000
173	B	175	LEU	0	0.008	-0.010	33.057	0.263	0.263	0.000	0.000	0.000	0.000
174	B	176	ALA	0	-0.005	-0.001	35.399	-0.028	-0.028	0.000	0.000	0.000	0.000
175	B	177	THR	0	0.024	-0.005	33.481	0.034	0.034	0.000	0.000	0.000	0.000
176	B	178	PRO	0	0.015	0.010	34.776	0.076	0.076	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.011	-0.004	32.604	-0.318	-0.318	0.000	0.000	0.000	0.000
178	B	180	GLY	0	0.042	0.024	31.810	0.229	0.229	0.000	0.000	0.000	0.000
179	B	181	TRP	0	-0.045	-0.031	25.161	0.077	0.077	0.000	0.000	0.000	0.000
180	B	182	GLN	0	-0.009	-0.001	31.475	0.456	0.456	0.000	0.000	0.000	0.000
181	B	183	LEU	0	0.010	-0.006	33.238	-0.209	-0.209	0.000	0.000	0.000	0.000
182	B	184	ILE	0	-0.010	-0.020	32.076	0.249	0.249	0.000	0.000	0.000	0.000
183	B	185	GLY	0	0.057	0.011	36.185	0.183	0.183	0.000	0.000	0.000	0.000
184	B	186	HIS	0	-0.090	-0.017	36.745	-0.089	-0.089	0.000	0.000	0.000	0.000
185	B	187	THR	0	0.019	0.017	34.816	0.013	0.013	0.000	0.000	0.000	0.000
186	B	188	SER	0	-0.011	-0.013	37.747	-0.059	-0.059	0.000	0.000	0.000	0.000
187	B	189	LEU	0	0.013	0.012	35.064	0.079	0.079	0.000	0.000	0.000	0.000
188	B	190	SER	0	0.028	0.004	35.868	-0.185	-0.185	0.000	0.000	0.000	0.000
189	B	191	LEU	0	0.020	0.021	29.536	-0.061	-0.061	0.000	0.000	0.000	0.000
190	B	192	PHE	0	-0.003	-0.006	32.222	-0.261	-0.261	0.000	0.000	0.000	0.000
191	B	193	ASP	-1	-0.839	-0.928	33.972	-7.848	-7.848	0.000	0.000	0.000	0.000
192	B	194	PRO	0	-0.039	-0.022	37.172	-0.051	-0.051	0.000	0.000	0.000	0.000
193	B	195	ALA	0	-0.018	-0.015	38.137	0.031	0.031	0.000	0.000	0.000	0.000
194	B	196	ARG	1	0.753	0.887	34.886	8.851	8.851	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.879	-0.948	37.694	-8.334	-8.334	0.000	0.000	0.000	0.000
196	B	198	GLU	-1	-0.787	-0.841	32.152	-10.227	-10.227	0.000	0.000	0.000	0.000
197	B	199	PRO	0	-0.048	-0.019	33.123	0.027	0.027	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.023	-0.028	28.645	0.009	0.009	0.000	0.000	0.000	0.000
199	B	201	LEU	0	0.010	0.016	31.100	-0.109	-0.109	0.000	0.000	0.000	0.000
200	B	202	LEU	0	-0.015	0.003	26.459	-0.091	-0.091	0.000	0.000	0.000	0.000
201	B	203	ARG	1	0.768	0.845	24.364	10.822	10.822	0.000	0.000	0.000	0.000
202	B	204	PRO	0	-0.015	-0.027	19.078	0.033	0.033	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.039	0.018	19.974	-0.049	-0.049	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.752	-0.845	20.681	-11.766	-11.766	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.033	-0.024	23.746	-0.162	-0.162	0.000	0.000	0.000	0.000
206	B	208	VAL	0	-0.001	-0.013	25.195	0.381	0.381	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.892	0.927	27.357	8.867	8.867	0.000	0.000	0.000	0.000
208	B	210	PHE	0	0.012	0.011	28.573	0.184	0.184	0.000	0.000	0.000	0.000
209	B	211	VAL	0	-0.001	-0.005	32.725	0.088	0.088	0.000	0.000	0.000	0.000
210	B	212	PRO	0	-0.005	-0.009	36.092	0.143	0.143	0.000	0.000	0.000	0.000
211	B	213	GLN	0	-0.021	0.001	38.789	0.149	0.149	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.843	0.923	41.573	7.032	7.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ARG)