FMO DATABASE

FMODB ID: YVVM2

Calculation Name: 5GI4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GI4

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9P6

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2483585.221875
FMO2-HF: Nuclear repulsion	2397362.572312
FMO2-HF: Total energy	-86222.649563
FMO2-MP2: Total energy	-86476.438793

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:218:PRO)

Summations of interaction energy for fragment #1(A:218: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.
-1.626	3.034	1.825	-2.237	-4.246	-0.01

Interaction energy analysis for fragmet #1(A:218:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.009

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	220	ILE	0	-0.117	-0.047	2.459	0.078	2.176	0.634	-0.961	-1.771	0.002
4	A	221	SER	0	0.067	0.042	5.722	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	222	GLN	0	0.023	0.015	7.675	0.454	0.454	0.000	0.000	0.000	0.000
6	A	223	SER	0	-0.007	0.000	11.185	0.109	0.109	0.000	0.000	0.000	0.000
7	A	224	TYR	0	-0.007	-0.010	14.925	0.011	0.011	0.000	0.000	0.000	0.000
8	A	225	TRP	0	0.069	0.045	17.818	0.020	0.020	0.000	0.000	0.000	0.000
9	A	226	THR	0	-0.010	-0.037	21.256	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	227	VAL	0	-0.067	-0.033	24.352	0.013	0.013	0.000	0.000	0.000	0.000
11	A	228	TRP	0	-0.010	-0.018	26.312	0.014	0.014	0.000	0.000	0.000	0.000
12	A	229	GLY	0	-0.003	0.007	29.253	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	230	MET	0	0.025	0.047	28.152	0.005	0.005	0.000	0.000	0.000	0.000
14	A	231	ARG	1	0.949	0.965	29.021	0.119	0.119	0.000	0.000	0.000	0.000
15	A	232	LYS	1	0.917	0.952	23.203	0.230	0.230	0.000	0.000	0.000	0.000
16	A	233	ASN	0	0.030	0.029	24.880	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	234	GLU	-1	-0.877	-0.957	26.160	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	235	ALA	0	0.037	0.006	24.556	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	236	LEU	0	-0.025	-0.013	19.650	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	237	VAL	0	0.015	0.013	22.218	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	238	ARG	1	0.829	0.907	24.324	0.158	0.158	0.000	0.000	0.000	0.000
22	A	239	PHE	0	0.016	-0.025	19.297	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	240	LEU	0	-0.066	-0.015	18.397	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	241	GLU	-1	-0.755	-0.851	20.706	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	242	ALA	0	-0.047	-0.016	21.530	0.014	0.014	0.000	0.000	0.000	0.000
26	A	243	GLU	-1	-0.944	-0.977	15.633	-0.394	-0.394	0.000	0.000	0.000	0.000
27	A	244	ASP	-1	-0.851	-0.919	17.601	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	245	PHE	0	-0.074	-0.049	15.074	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	246	ASP	-1	-0.852	-0.922	14.248	0.003	0.003	0.000	0.000	0.000	0.000
30	A	247	ALA	0	0.030	0.026	14.628	0.012	0.012	0.000	0.000	0.000	0.000
31	A	248	ALA	0	-0.036	-0.023	13.860	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	249	ILE	0	-0.022	-0.009	12.537	0.047	0.047	0.000	0.000	0.000	0.000
33	A	250	ILE	0	-0.008	-0.011	14.823	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	251	PHE	0	0.021	-0.001	12.428	0.037	0.037	0.000	0.000	0.000	0.000
35	A	252	VAL	0	0.005	-0.004	17.620	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	253	ARG	1	0.904	0.950	21.020	0.209	0.209	0.000	0.000	0.000	0.000
37	A	254	THR	0	-0.056	-0.069	23.241	0.010	0.010	0.000	0.000	0.000	0.000
38	A	255	LYS	1	1.012	0.974	24.618	0.113	0.113	0.000	0.000	0.000	0.000
39	A	256	ASN	0	0.109	0.084	26.889	0.002	0.002	0.000	0.000	0.000	0.000
40	A	257	ALA	0	0.012	0.011	25.566	0.004	0.004	0.000	0.000	0.000	0.000
41	A	258	THR	0	-0.036	-0.017	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	259	LEU	0	-0.006	-0.018	25.016	0.002	0.002	0.000	0.000	0.000	0.000
43	A	260	GLU	-1	-1.001	-0.964	28.200	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	261	VAL	0	0.044	0.002	22.912	0.001	0.001	0.000	0.000	0.000	0.000
45	A	262	ALA	0	-0.024	-0.014	25.409	0.000	0.000	0.000	0.000	0.000	0.000
46	A	263	GLU	-1	-0.786	-0.924	26.369	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	264	ALA	0	-0.037	-0.010	27.483	0.003	0.003	0.000	0.000	0.000	0.000
48	A	265	LEU	0	-0.056	-0.036	22.051	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	266	GLU	-1	-0.901	-0.922	26.305	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	267	ARG	1	0.931	0.994	28.777	0.103	0.103	0.000	0.000	0.000	0.000
51	A	268	ASN	0	-0.146	-0.085	27.807	0.002	0.002	0.000	0.000	0.000	0.000
52	A	269	GLY	0	-0.021	-0.017	28.281	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	270	TYR	0	-0.060	-0.032	22.494	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	271	ASN	0	0.091	0.057	24.541	0.006	0.006	0.000	0.000	0.000	0.000
55	A	272	SER	0	-0.012	-0.021	23.034	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	273	ALA	0	0.038	0.024	22.962	0.011	0.011	0.000	0.000	0.000	0.000
57	A	274	ALA	0	-0.006	-0.006	22.754	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	275	LEU	0	0.045	0.016	18.935	0.012	0.012	0.000	0.000	0.000	0.000
59	A	276	ASN	0	-0.005	-0.024	22.024	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	277	GLY	0	-0.009	-0.030	24.590	0.007	0.007	0.000	0.000	0.000	0.000
61	A	278	ASP	-1	-0.937	-0.951	26.190	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	279	MET	0	-0.028	0.000	25.072	0.001	0.001	0.000	0.000	0.000	0.000
63	A	280	ASN	0	-0.051	-0.005	25.913	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	281	GLN	0	0.033	0.007	23.138	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	282	ALA	0	0.063	0.020	26.216	0.001	0.001	0.000	0.000	0.000	0.000
66	A	283	LEU	0	0.025	0.019	27.263	0.002	0.002	0.000	0.000	0.000	0.000
67	A	284	ARG	1	0.879	0.927	22.014	0.045	0.045	0.000	0.000	0.000	0.000
68	A	285	GLU	-1	-0.828	-0.911	22.286	0.014	0.014	0.000	0.000	0.000	0.000
69	A	286	GLN	0	0.004	0.008	23.329	0.004	0.004	0.000	0.000	0.000	0.000
70	A	287	THR	0	-0.032	-0.028	21.936	0.000	0.000	0.000	0.000	0.000	0.000
71	A	288	LEU	0	0.011	0.001	17.496	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	289	GLU	-1	-0.895	-0.935	19.913	0.065	0.065	0.000	0.000	0.000	0.000
73	A	290	ARG	1	0.906	0.962	22.031	0.036	0.036	0.000	0.000	0.000	0.000
74	A	291	LEU	0	-0.016	0.006	16.088	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	292	LYS	1	0.934	0.968	17.633	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	293	ASP	-1	-0.838	-0.898	18.899	0.026	0.026	0.000	0.000	0.000	0.000
77	A	294	GLY	0	0.033	0.014	21.261	0.003	0.003	0.000	0.000	0.000	0.000
78	A	295	ARG	1	0.765	0.855	22.249	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	296	LEU	0	-0.090	-0.037	22.020	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	297	ASP	-1	-0.787	-0.874	19.581	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	298	ILE	0	-0.040	-0.022	18.330	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	299	LEU	0	-0.001	0.011	17.324	0.021	0.021	0.000	0.000	0.000	0.000
83	A	300	ILE	0	0.012	0.033	18.299	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	301	ALA	0	0.014	0.014	17.530	0.026	0.026	0.000	0.000	0.000	0.000
85	A	302	THR	0	0.007	-0.003	19.549	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	303	ASP	-1	-0.764	-0.866	16.808	-0.279	-0.279	0.000	0.000	0.000	0.000
87	A	304	VAL	0	-0.028	-0.015	18.668	0.012	0.012	0.000	0.000	0.000	0.000
88	A	305	ALA	0	-0.057	-0.025	20.420	0.011	0.011	0.000	0.000	0.000	0.000
89	A	306	ALA	0	0.070	0.039	15.985	0.010	0.010	0.000	0.000	0.000	0.000
90	A	307	ARG	1	0.904	0.954	15.762	0.089	0.089	0.000	0.000	0.000	0.000
91	A	308	GLY	0	-0.021	0.000	15.099	0.003	0.003	0.000	0.000	0.000	0.000
92	A	309	LEU	0	0.022	0.054	9.672	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	310	ASP	-1	-0.905	-1.017	10.238	0.121	0.121	0.000	0.000	0.000	0.000
94	A	311	VAL	0	-0.060	-0.019	12.444	0.023	0.023	0.000	0.000	0.000	0.000
95	A	312	GLU	-1	-0.925	-0.952	9.960	0.325	0.325	0.000	0.000	0.000	0.000
96	A	313	ARG	1	0.805	0.866	11.952	0.064	0.064	0.000	0.000	0.000	0.000
97	A	314	ILE	0	-0.065	-0.038	10.515	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	315	SER	0	0.052	0.044	9.585	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	316	LEU	0	-0.015	-0.002	10.350	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	317	VAL	0	0.008	0.010	9.197	0.093	0.093	0.000	0.000	0.000	0.000
101	A	318	VAL	0	0.022	0.005	11.933	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	319	ASN	0	-0.009	-0.005	12.878	0.099	0.099	0.000	0.000	0.000	0.000
103	A	320	TYR	0	0.074	0.043	16.224	0.011	0.011	0.000	0.000	0.000	0.000
104	A	321	ASP	-1	-0.849	-0.932	19.772	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	322	ILE	0	0.008	0.015	18.742	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	323	PRO	0	-0.020	-0.017	15.387	0.036	0.036	0.000	0.000	0.000	0.000
107	A	324	MET	0	-0.031	-0.024	18.534	0.005	0.005	0.000	0.000	0.000	0.000
108	A	325	ASP	-1	-0.857	-0.933	17.122	-0.279	-0.279	0.000	0.000	0.000	0.000
109	A	326	SER	0	0.018	0.001	13.964	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	327	GLU	-1	-0.900	-0.936	12.980	-0.311	-0.311	0.000	0.000	0.000	0.000
111	A	328	SER	0	-0.017	-0.005	12.705	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	329	TYR	0	-0.030	-0.057	10.829	0.036	0.036	0.000	0.000	0.000	0.000
113	A	330	VAL	0	0.026	0.013	7.437	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	331	HIS	0	-0.009	-0.006	8.524	-0.116	-0.116	0.000	0.000	0.000	0.000
115	A	332	ARG	1	0.695	0.808	10.011	0.351	0.351	0.000	0.000	0.000	0.000
116	A	333	ILE	0	-0.001	0.000	6.096	0.038	0.038	0.000	0.000	0.000	0.000
117	A	334	GLY	0	0.030	0.015	5.291	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	335	ARG	1	0.827	0.917	6.212	0.479	0.479	0.000	0.000	0.000	0.000
119	A	336	THR	0	-0.026	-0.016	6.146	0.169	0.169	0.000	0.000	0.000	0.000
120	A	337	GLY	0	0.027	0.012	2.995	-0.907	-0.599	0.076	-0.117	-0.267	0.000
121	A	338	ARG	0	0.016	0.043	2.645	-0.817	0.861	1.088	-1.036	-1.730	-0.012
122	A	339	ALA	0	0.017	-0.009	4.842	0.080	0.107	-0.001	-0.003	-0.022	0.000
123	A	340	GLY	0	-0.036	-0.018	3.155	-0.075	0.225	0.030	-0.085	-0.245	0.000
124	A	341	ARG	1	0.922	0.974	4.177	-1.041	-0.921	-0.001	-0.028	-0.090	0.000
125	A	342	ALA	0	0.006	0.011	4.676	-0.480	-0.351	-0.001	-0.007	-0.121	0.000
126	A	343	GLY	0	0.013	0.004	6.345	0.188	0.188	0.000	0.000	0.000	0.000
127	A	344	ARG	1	0.923	0.983	7.518	0.174	0.174	0.000	0.000	0.000	0.000
128	A	345	ALA	0	0.012	0.002	9.077	0.070	0.070	0.000	0.000	0.000	0.000
129	A	346	LEU	0	0.001	0.008	10.714	0.014	0.014	0.000	0.000	0.000	0.000
130	A	347	LEU	0	-0.046	-0.026	14.442	0.036	0.036	0.000	0.000	0.000	0.000
131	A	348	PHE	0	-0.012	-0.005	16.592	0.028	0.028	0.000	0.000	0.000	0.000
132	A	349	VAL	0	-0.014	-0.010	20.014	0.001	0.001	0.000	0.000	0.000	0.000
133	A	350	GLU	-1	-0.811	-0.914	22.521	-0.166	-0.166	0.000	0.000	0.000	0.000
134	A	351	ASN	0	0.029	0.007	26.097	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	352	ARG	1	0.841	0.917	28.354	0.166	0.166	0.000	0.000	0.000	0.000
136	A	353	GLU	-1	-0.893	-0.940	24.181	-0.233	-0.233	0.000	0.000	0.000	0.000
137	A	354	ARG	1	0.980	0.986	23.979	0.240	0.240	0.000	0.000	0.000	0.000
138	A	355	ARG	1	0.946	0.982	23.717	0.171	0.171	0.000	0.000	0.000	0.000
139	A	356	LEU	0	-0.010	-0.004	21.697	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	357	LEU	0	0.100	0.059	18.010	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	358	ARG	1	0.949	0.964	19.062	0.269	0.269	0.000	0.000	0.000	0.000
142	A	359	ASN	0	-0.068	-0.043	20.220	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	360	ILE	0	0.010	0.007	14.549	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	361	GLU	-1	-0.798	-0.898	15.588	-0.470	-0.470	0.000	0.000	0.000	0.000
145	A	362	ARG	1	0.862	0.930	16.425	0.244	0.244	0.000	0.000	0.000	0.000
146	A	363	THR	0	-0.046	-0.020	15.407	0.004	0.004	0.000	0.000	0.000	0.000
147	A	364	MET	0	0.012	0.011	9.058	0.029	0.029	0.000	0.000	0.000	0.000
148	A	365	LYS	1	0.900	0.976	11.349	0.612	0.612	0.000	0.000	0.000	0.000
149	A	366	LEU	0	-0.035	-0.027	10.433	0.014	0.014	0.000	0.000	0.000	0.000
150	A	367	THR	0	-0.013	-0.006	14.314	0.036	0.036	0.000	0.000	0.000	0.000
151	A	368	ILE	0	-0.036	-0.023	13.371	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	369	PRO	0	-0.015	-0.009	14.523	0.083	0.083	0.000	0.000	0.000	0.000
153	A	370	GLU	-1	-0.862	-0.910	17.507	-0.303	-0.303	0.000	0.000	0.000	0.000
154	A	371	VAL	0	-0.026	-0.011	18.085	0.000	0.000	0.000	0.000	0.000	0.000
155	A	372	GLU	-1	-0.914	-0.964	20.935	-0.204	-0.204	0.000	0.000	0.000	0.000
156	A	373	LEU	0	-0.038	-0.016	22.835	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	374	PRO	0	0.016	0.012	22.132	0.015	0.015	0.000	0.000	0.000	0.000
158	A	375	ASN	0	0.066	0.038	24.916	0.016	0.016	0.000	0.000	0.000	0.000
159	A	376	ALA	0	0.052	0.013	28.602	0.001	0.001	0.000	0.000	0.000	0.000
160	A	377	GLU	-1	-0.930	-0.959	31.331	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	378	LEU	0	0.010	0.009	23.667	0.006	0.006	0.000	0.000	0.000	0.000
162	A	379	LEU	0	-0.016	-0.010	26.955	0.002	0.002	0.000	0.000	0.000	0.000
163	A	380	GLY	0	0.037	0.013	28.635	0.007	0.007	0.000	0.000	0.000	0.000
164	A	381	LYS	1	0.927	0.971	26.959	0.111	0.111	0.000	0.000	0.000	0.000
165	A	382	ARG	1	0.810	0.899	21.547	0.165	0.165	0.000	0.000	0.000	0.000
166	A	383	ARG	1	0.755	0.840	27.586	0.114	0.114	0.000	0.000	0.000	0.000
167	A	384	LEU	0	0.018	0.007	30.301	0.008	0.008	0.000	0.000	0.000	0.000
168	A	385	GLU	-1	-0.915	-0.959	26.529	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	386	LYS	1	0.904	0.953	23.444	0.107	0.107	0.000	0.000	0.000	0.000
170	A	387	PHE	0	-0.010	0.006	29.239	0.008	0.008	0.000	0.000	0.000	0.000
171	A	388	ALA	0	0.032	0.008	32.951	0.007	0.007	0.000	0.000	0.000	0.000
172	A	389	ALA	0	0.016	0.015	30.093	0.006	0.006	0.000	0.000	0.000	0.000
173	A	390	LYS	1	0.950	0.966	31.606	0.044	0.044	0.000	0.000	0.000	0.000
174	A	391	VAL	0	-0.021	-0.012	33.762	0.004	0.004	0.000	0.000	0.000	0.000
175	A	392	GLN	0	0.017	0.006	33.365	0.002	0.002	0.000	0.000	0.000	0.000
176	A	393	GLN	0	0.012	0.001	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	394	GLN	0	-0.021	-0.009	36.302	0.004	0.004	0.000	0.000	0.000	0.000
178	A	395	LEU	0	-0.055	-0.025	39.257	0.001	0.001	0.000	0.000	0.000	0.000
179	A	396	GLU	-1	-0.979	-0.976	36.957	0.003	0.003	0.000	0.000	0.000	0.000
180	A	397	SER	0	-0.063	-0.018	40.643	0.003	0.003	0.000	0.000	0.000	0.000
181	A	398	SER	0	0.008	-0.017	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	399	ASP	-1	-0.875	-0.937	44.955	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	400	LEU	0	0.018	0.023	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	401	ASP	-1	-0.907	-0.971	47.037	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	402	GLN	0	0.000	-0.013	50.394	0.000	0.000	0.000	0.000	0.000	0.000
186	A	403	TYR	0	-0.025	-0.005	46.213	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.904	0.961	48.822	0.007	0.007	0.000	0.000	0.000	0.000
188	A	405	ALA	0	-0.005	-0.005	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	406	LEU	0	-0.049	-0.033	51.146	0.000	0.000	0.000	0.000	0.000	0.000
190	A	407	LEU	0	0.007	0.015	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	408	SER	0	-0.020	-0.017	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	409	LYS	1	0.919	0.961	56.578	0.009	0.009	0.000	0.000	0.000	0.000
193	A	410	ILE	0	0.009	0.030	51.760	0.000	0.000	0.000	0.000	0.000	0.000
194	A	411	GLN	0	-0.043	-0.016	56.045	0.001	0.001	0.000	0.000	0.000	0.000
195	A	420	ASP	-1	-0.825	-0.907	54.547	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	421	LEU	0	-0.009	-0.017	50.826	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	422	GLU	-1	-0.920	-0.939	49.121	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	423	THR	0	-0.011	-0.034	49.479	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	424	LEU	0	-0.028	-0.010	50.238	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	425	ALA	0	0.024	0.000	46.563	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	426	ALA	0	0.024	0.027	45.483	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	427	ALA	0	-0.016	-0.012	45.163	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	428	LEU	0	0.008	-0.011	45.420	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	429	LEU	0	-0.004	0.014	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	430	LYS	1	0.934	0.950	40.929	0.045	0.045	0.000	0.000	0.000	0.000
206	A	431	MET	0	-0.052	-0.026	41.364	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	432	ALA	0	-0.007	0.004	40.016	0.000	0.000	0.000	0.000	0.000	0.000
208	A	433	GLN	0	-0.040	-0.003	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	434	GLY	0	-0.008	0.004	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	435	GLU	-1	-0.885	-0.957	33.645	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	436	ARG	1	0.853	0.939	26.426	0.098	0.098	0.000	0.000	0.000	0.000
212	A	437	THR	0	-0.030	-0.011	32.825	0.004	0.004	0.000	0.000	0.000	0.000
213	A	438	LEU	0	0.071	0.011	33.932	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	439	ILE	0	-0.057	-0.009	35.727	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	440	VAL	0	-0.033	-0.018	32.270	0.000	0.000	0.000	0.000	0.000	0.000
216	A	441	PRO	0	-0.023	0.000	35.451	0.002	0.002	0.000	0.000	0.000	0.000
217	A	442	PRO	0	0.007	-0.021	35.334	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	443	ASP	-1	-0.885	-0.923	31.611	-0.117	-0.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:218:PRO)