FMO DATABASE

FMODB ID: VQQ61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2485827.00114
FMO2-HF: Nuclear repulsion	2399602.38775
FMO2-HF: Total energy	-86224.613389
FMO2-MP2: Total energy	-86478.235573

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.
-1.966	2.158	2.857	-2.339	-4.641	-0.013

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 : -0.018 / q_NPA : -0.022

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	-0.094	-0.038	2.368	0.176	2.129	0.768	-0.928	-1.792	0.001
4	A	221	SER	0	0.082	0.047	5.675	-0.034	-0.034	0.000	0.000	0.000	0.000
5	A	222	GLN	0	0.009	0.006	7.783	0.396	0.396	0.000	0.000	0.000	0.000
6	A	223	SER	0	-0.007	0.002	11.154	0.117	0.117	0.000	0.000	0.000	0.000
7	A	224	TYR	0	-0.086	-0.087	14.892	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	225	TRP	0	0.073	0.043	17.788	0.023	0.023	0.000	0.000	0.000	0.000
9	A	226	THR	0	-0.024	-0.047	21.222	0.000	0.000	0.000	0.000	0.000	0.000
10	A	227	VAL	0	-0.084	-0.039	24.375	0.013	0.013	0.000	0.000	0.000	0.000
11	A	228	TRP	0	-0.011	-0.017	26.281	0.013	0.013	0.000	0.000	0.000	0.000
12	A	229	GLY	0	0.000	0.008	29.215	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	230	MET	0	0.026	0.036	28.162	0.003	0.003	0.000	0.000	0.000	0.000
14	A	231	ARG	1	0.960	0.975	28.984	0.123	0.123	0.000	0.000	0.000	0.000
15	A	232	LYS	1	0.893	0.939	23.122	0.240	0.240	0.000	0.000	0.000	0.000
16	A	233	ASN	0	0.018	0.018	24.841	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	234	GLU	-1	-0.893	-0.954	26.117	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	235	ALA	0	0.054	0.017	24.576	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	236	LEU	0	-0.028	-0.012	19.577	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	237	VAL	0	0.011	0.007	22.170	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	238	ARG	1	0.836	0.913	24.272	0.149	0.149	0.000	0.000	0.000	0.000
22	A	239	PHE	0	0.023	-0.025	19.267	0.000	0.000	0.000	0.000	0.000	0.000
23	A	240	LEU	0	-0.066	-0.011	18.452	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	241	GLU	-1	-0.749	-0.851	20.652	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	242	ALA	0	-0.038	-0.015	21.495	0.015	0.015	0.000	0.000	0.000	0.000
26	A	243	GLU	-1	-0.895	-0.953	15.550	-0.363	-0.363	0.000	0.000	0.000	0.000
27	A	244	ASP	-1	-0.780	-0.851	17.979	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	245	PHE	0	-0.026	-0.012	15.096	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	246	ASP	-1	-0.865	-0.907	14.242	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	247	ALA	0	0.025	0.017	14.587	0.013	0.013	0.000	0.000	0.000	0.000
31	A	248	ALA	0	-0.024	-0.016	13.811	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	249	ILE	0	-0.027	-0.008	12.470	0.043	0.043	0.000	0.000	0.000	0.000
33	A	250	ILE	0	0.003	-0.006	14.788	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	251	PHE	0	0.013	-0.004	12.427	0.033	0.033	0.000	0.000	0.000	0.000
35	A	252	VAL	0	0.001	-0.006	17.600	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	253	ARG	1	0.815	0.898	21.008	0.240	0.240	0.000	0.000	0.000	0.000
37	A	254	THR	0	-0.018	-0.019	23.231	0.008	0.008	0.000	0.000	0.000	0.000
38	A	255	LYS	1	0.904	0.919	25.584	0.120	0.120	0.000	0.000	0.000	0.000
39	A	256	ASN	0	0.051	0.026	26.875	0.002	0.002	0.000	0.000	0.000	0.000
40	A	257	ALA	0	0.033	0.025	25.561	0.005	0.005	0.000	0.000	0.000	0.000
41	A	258	THR	0	-0.044	-0.032	22.938	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	259	LEU	0	-0.011	-0.016	24.993	0.002	0.002	0.000	0.000	0.000	0.000
43	A	260	GLU	-1	-0.986	-0.970	28.196	-0.143	-0.143	0.000	0.000	0.000	0.000
44	A	261	VAL	0	0.027	-0.003	22.965	0.002	0.002	0.000	0.000	0.000	0.000
45	A	262	ALA	0	-0.013	0.002	25.353	0.001	0.001	0.000	0.000	0.000	0.000
46	A	263	GLU	-1	-0.855	-0.938	26.334	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	264	ALA	0	-0.033	-0.013	27.450	0.006	0.006	0.000	0.000	0.000	0.000
48	A	265	LEU	0	-0.038	-0.026	22.027	0.000	0.000	0.000	0.000	0.000	0.000
49	A	266	GLU	-1	-0.791	-0.877	26.261	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	267	ARG	1	0.956	1.002	28.732	0.109	0.109	0.000	0.000	0.000	0.000
51	A	268	ASN	0	-0.144	-0.085	27.791	0.006	0.006	0.000	0.000	0.000	0.000
52	A	269	GLY	0	-0.001	-0.004	28.229	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	270	TYR	0	-0.042	-0.025	23.009	0.001	0.001	0.000	0.000	0.000	0.000
54	A	271	ASN	0	0.013	0.022	24.320	0.009	0.009	0.000	0.000	0.000	0.000
55	A	272	SER	0	-0.065	-0.054	22.884	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	273	ALA	0	0.039	0.016	22.928	0.013	0.013	0.000	0.000	0.000	0.000
57	A	274	ALA	0	-0.009	-0.001	22.725	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	275	LEU	0	0.046	0.012	18.913	0.012	0.012	0.000	0.000	0.000	0.000
59	A	276	ASN	0	0.029	-0.020	22.011	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	277	GLY	0	-0.009	-0.027	24.579	0.006	0.006	0.000	0.000	0.000	0.000
61	A	278	ASP	-1	-0.861	-0.911	26.187	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	279	MET	0	-0.013	0.022	25.125	0.003	0.003	0.000	0.000	0.000	0.000
63	A	280	ASN	0	-0.023	0.013	25.707	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	281	GLN	0	0.012	-0.008	22.845	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	282	ALA	0	0.068	0.017	26.088	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	283	LEU	0	0.029	0.019	27.196	0.000	0.000	0.000	0.000	0.000	0.000
67	A	284	ARG	1	0.862	0.909	20.271	0.108	0.108	0.000	0.000	0.000	0.000
68	A	285	GLU	-1	-0.831	-0.897	22.387	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	286	GLN	0	-0.009	0.001	23.244	0.004	0.004	0.000	0.000	0.000	0.000
70	A	287	THR	0	-0.041	-0.032	22.122	0.002	0.002	0.000	0.000	0.000	0.000
71	A	288	LEU	0	0.027	0.002	17.454	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	289	GLU	-1	-0.805	-0.869	19.796	0.005	0.005	0.000	0.000	0.000	0.000
73	A	290	ARG	1	0.874	0.946	21.917	0.072	0.072	0.000	0.000	0.000	0.000
74	A	291	LEU	0	-0.023	-0.004	16.188	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	292	LYS	1	0.813	0.882	16.826	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	293	ASP	-1	-0.830	-0.900	18.758	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	294	GLY	0	0.020	0.015	21.088	0.007	0.007	0.000	0.000	0.000	0.000
78	A	295	ARG	1	0.768	0.858	22.126	0.021	0.021	0.000	0.000	0.000	0.000
79	A	296	LEU	0	-0.064	-0.025	22.043	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	297	ASP	-1	-0.756	-0.860	19.552	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	298	ILE	0	-0.028	-0.021	18.285	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	299	LEU	0	0.004	0.015	17.609	0.022	0.022	0.000	0.000	0.000	0.000
83	A	300	ILE	0	0.021	0.030	18.268	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	301	ALA	0	0.007	0.012	17.488	0.027	0.027	0.000	0.000	0.000	0.000
85	A	302	THR	0	0.006	-0.002	19.533	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	303	ASP	-1	-0.781	-0.879	16.850	-0.337	-0.337	0.000	0.000	0.000	0.000
87	A	304	VAL	0	-0.022	-0.015	18.536	0.007	0.007	0.000	0.000	0.000	0.000
88	A	305	ALA	0	-0.037	-0.010	20.266	0.006	0.006	0.000	0.000	0.000	0.000
89	A	306	ALA	0	0.063	0.040	16.046	0.011	0.011	0.000	0.000	0.000	0.000
90	A	307	ARG	1	0.916	0.976	15.589	0.168	0.168	0.000	0.000	0.000	0.000
91	A	308	GLY	0	-0.035	-0.006	14.923	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	309	LEU	0	0.015	0.025	9.668	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	310	ASP	-1	-0.892	-0.990	10.257	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	311	VAL	0	-0.070	-0.029	12.382	0.039	0.039	0.000	0.000	0.000	0.000
95	A	312	GLU	-1	-0.918	-0.947	8.950	0.171	0.171	0.000	0.000	0.000	0.000
96	A	313	ARG	1	0.857	0.892	11.808	0.116	0.116	0.000	0.000	0.000	0.000
97	A	314	ILE	0	-0.048	-0.017	10.487	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	315	SER	0	0.046	0.040	9.538	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	316	LEU	0	-0.035	-0.010	10.293	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	317	VAL	0	0.009	0.014	9.108	0.082	0.082	0.000	0.000	0.000	0.000
101	A	318	VAL	0	0.023	0.004	11.894	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	319	ASN	0	-0.018	-0.008	12.720	0.087	0.087	0.000	0.000	0.000	0.000
103	A	320	TYR	0	0.085	0.046	16.201	0.016	0.016	0.000	0.000	0.000	0.000
104	A	321	ASP	-1	-0.836	-0.918	19.745	-0.209	-0.209	0.000	0.000	0.000	0.000
105	A	322	ILE	0	0.005	0.018	18.764	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	323	PRO	0	0.011	0.000	15.436	0.038	0.038	0.000	0.000	0.000	0.000
107	A	324	MET	0	-0.026	-0.019	18.695	0.009	0.009	0.000	0.000	0.000	0.000
108	A	325	ASP	-1	-0.861	-0.931	17.274	-0.323	-0.323	0.000	0.000	0.000	0.000
109	A	326	SER	0	0.016	0.002	13.550	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	327	GLU	-1	-0.829	-0.894	13.112	-0.392	-0.392	0.000	0.000	0.000	0.000
111	A	328	SER	0	-0.021	-0.010	12.835	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	329	TYR	0	-0.021	-0.044	10.675	0.041	0.041	0.000	0.000	0.000	0.000
113	A	330	VAL	0	0.032	0.007	7.523	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	331	HIS	0	-0.054	-0.033	8.672	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	332	ARG	1	0.726	0.842	10.019	0.381	0.381	0.000	0.000	0.000	0.000
116	A	333	ILE	0	-0.001	-0.006	6.257	0.031	0.031	0.000	0.000	0.000	0.000
117	A	334	GLY	0	0.023	0.012	5.296	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	335	ARG	1	0.771	0.868	6.210	0.578	0.578	0.000	0.000	0.000	0.000
119	A	336	THR	0	-0.015	-0.021	6.168	0.148	0.148	0.000	0.000	0.000	0.000
120	A	337	GLY	0	0.014	0.013	2.942	-0.920	-0.575	0.103	-0.142	-0.306	0.000
121	A	338	ARG	0	0.022	0.028	2.458	-1.345	-0.125	1.957	-1.138	-2.038	-0.014
122	A	339	ALA	0	0.027	-0.008	4.712	0.174	0.205	-0.001	-0.004	-0.027	0.000
123	A	340	GLY	0	-0.040	-0.017	3.165	-0.006	0.318	0.032	-0.092	-0.264	0.000
124	A	341	ARG	1	0.916	0.972	4.187	-0.557	-0.433	-0.001	-0.029	-0.094	0.000
125	A	342	ALA	0	0.010	0.013	4.711	-0.453	-0.326	-0.001	-0.006	-0.120	0.000
126	A	343	GLY	0	0.008	0.002	6.385	0.123	0.123	0.000	0.000	0.000	0.000
127	A	344	ARG	1	0.860	0.938	7.458	0.161	0.161	0.000	0.000	0.000	0.000
128	A	345	ALA	0	0.012	-0.003	8.953	0.045	0.045	0.000	0.000	0.000	0.000
129	A	346	LEU	0	0.005	0.014	10.673	0.025	0.025	0.000	0.000	0.000	0.000
130	A	347	LEU	0	-0.048	-0.030	14.403	0.025	0.025	0.000	0.000	0.000	0.000
131	A	348	PHE	0	-0.005	0.005	16.564	0.030	0.030	0.000	0.000	0.000	0.000
132	A	349	VAL	0	-0.006	-0.007	20.039	0.000	0.000	0.000	0.000	0.000	0.000
133	A	350	GLU	-1	-0.772	-0.862	22.500	-0.170	-0.170	0.000	0.000	0.000	0.000
134	A	351	ASN	0	0.046	0.011	26.093	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	352	ARG	1	0.827	0.890	28.532	0.175	0.175	0.000	0.000	0.000	0.000
136	A	353	GLU	-1	-0.878	-0.951	24.333	-0.239	-0.239	0.000	0.000	0.000	0.000
137	A	354	ARG	1	0.969	0.977	24.200	0.224	0.224	0.000	0.000	0.000	0.000
138	A	355	ARG	1	0.958	0.983	23.938	0.179	0.179	0.000	0.000	0.000	0.000
139	A	356	LEU	0	0.001	0.001	21.919	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	357	LEU	0	0.095	0.056	18.184	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	358	ARG	1	0.890	0.929	19.278	0.271	0.271	0.000	0.000	0.000	0.000
142	A	359	ASN	0	-0.062	-0.035	20.420	0.001	0.001	0.000	0.000	0.000	0.000
143	A	360	ILE	0	0.012	0.020	14.734	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	361	GLU	-1	-0.760	-0.868	15.782	-0.436	-0.436	0.000	0.000	0.000	0.000
145	A	362	ARG	1	0.847	0.907	16.613	0.243	0.243	0.000	0.000	0.000	0.000
146	A	363	THR	0	-0.034	-0.025	15.985	0.008	0.008	0.000	0.000	0.000	0.000
147	A	364	MET	0	0.005	0.018	9.517	0.032	0.032	0.000	0.000	0.000	0.000
148	A	365	LYS	1	0.874	0.947	12.564	0.459	0.459	0.000	0.000	0.000	0.000
149	A	366	LEU	0	-0.035	-0.014	10.600	0.036	0.036	0.000	0.000	0.000	0.000
150	A	367	THR	0	0.001	0.006	14.501	0.025	0.025	0.000	0.000	0.000	0.000
151	A	368	ILE	0	-0.019	-0.012	13.536	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	369	PRO	0	-0.017	-0.009	14.510	0.074	0.074	0.000	0.000	0.000	0.000
153	A	370	GLU	-1	-0.747	-0.808	17.494	-0.300	-0.300	0.000	0.000	0.000	0.000
154	A	371	VAL	0	-0.032	-0.017	17.926	0.005	0.005	0.000	0.000	0.000	0.000
155	A	372	GLU	-1	-0.901	-0.953	20.896	-0.187	-0.187	0.000	0.000	0.000	0.000
156	A	373	LEU	0	-0.050	-0.023	22.790	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	374	PRO	0	0.017	0.007	22.063	0.016	0.016	0.000	0.000	0.000	0.000
158	A	375	ASN	0	0.064	0.035	24.865	0.009	0.009	0.000	0.000	0.000	0.000
159	A	376	ALA	0	0.048	0.014	28.550	0.001	0.001	0.000	0.000	0.000	0.000
160	A	377	GLU	-1	-0.925	-0.958	31.277	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	378	LEU	0	0.011	0.003	23.632	0.006	0.006	0.000	0.000	0.000	0.000
162	A	379	LEU	0	-0.011	-0.002	26.904	0.003	0.003	0.000	0.000	0.000	0.000
163	A	380	GLY	0	0.036	0.011	28.578	0.006	0.006	0.000	0.000	0.000	0.000
164	A	381	LYS	1	0.868	0.924	26.675	0.086	0.086	0.000	0.000	0.000	0.000
165	A	382	ARG	1	0.784	0.869	21.483	0.144	0.144	0.000	0.000	0.000	0.000
166	A	383	ARG	1	0.766	0.853	27.612	0.108	0.108	0.000	0.000	0.000	0.000
167	A	384	LEU	0	0.020	0.006	30.249	0.007	0.007	0.000	0.000	0.000	0.000
168	A	385	GLU	-1	-0.874	-0.919	26.673	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	386	LYS	1	0.861	0.915	22.798	0.100	0.100	0.000	0.000	0.000	0.000
170	A	387	PHE	0	-0.006	0.005	29.267	0.007	0.007	0.000	0.000	0.000	0.000
171	A	388	ALA	0	0.026	0.006	32.981	0.006	0.006	0.000	0.000	0.000	0.000
172	A	389	ALA	0	0.025	0.020	30.120	0.006	0.006	0.000	0.000	0.000	0.000
173	A	390	LYS	1	0.939	0.965	31.449	0.041	0.041	0.000	0.000	0.000	0.000
174	A	391	VAL	0	-0.024	-0.017	33.791	0.004	0.004	0.000	0.000	0.000	0.000
175	A	392	GLN	0	-0.043	-0.032	34.554	0.000	0.000	0.000	0.000	0.000	0.000
176	A	393	GLN	0	0.012	0.004	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	394	GLN	0	-0.034	-0.015	36.327	0.002	0.002	0.000	0.000	0.000	0.000
178	A	395	LEU	0	-0.048	-0.015	39.281	0.001	0.001	0.000	0.000	0.000	0.000
179	A	396	GLU	-1	-0.912	-0.935	36.810	0.008	0.008	0.000	0.000	0.000	0.000
180	A	397	SER	0	-0.064	-0.026	40.710	0.003	0.003	0.000	0.000	0.000	0.000
181	A	398	SER	0	0.003	-0.017	41.974	0.000	0.000	0.000	0.000	0.000	0.000
182	A	399	ASP	-1	-0.867	-0.928	44.996	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	400	LEU	0	0.021	0.021	44.159	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	401	ASP	-1	-0.831	-0.911	47.064	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	402	GLN	0	-0.019	-0.018	50.427	0.000	0.000	0.000	0.000	0.000	0.000
186	A	403	TYR	0	-0.019	-0.012	45.700	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.843	0.909	49.562	0.003	0.003	0.000	0.000	0.000	0.000
188	A	405	ALA	0	-0.011	-0.007	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	406	LEU	0	-0.040	-0.030	51.314	0.000	0.000	0.000	0.000	0.000	0.000
190	A	407	LEU	0	0.019	0.020	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	408	SER	0	-0.015	-0.014	53.659	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	409	LYS	1	0.903	0.961	56.604	0.008	0.008	0.000	0.000	0.000	0.000
193	A	410	ILE	0	0.014	0.027	51.680	0.000	0.000	0.000	0.000	0.000	0.000
194	A	411	GLN	0	-0.063	-0.026	55.991	0.000	0.000	0.000	0.000	0.000	0.000
195	A	420	ASP	-1	-0.798	-0.877	54.308	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	421	LEU	0	-0.023	-0.026	50.359	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	422	GLU	-1	-0.911	-0.938	49.041	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	423	THR	0	-0.027	-0.050	49.506	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	424	LEU	0	-0.030	-0.014	50.224	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	425	ALA	0	0.016	-0.003	46.639	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	426	ALA	0	0.021	0.026	45.511	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	427	ALA	0	-0.018	-0.013	45.104	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	428	LEU	0	0.015	-0.007	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	429	LEU	0	-0.001	0.011	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	430	LYS	1	0.922	0.952	40.870	0.044	0.044	0.000	0.000	0.000	0.000
206	A	431	MET	0	-0.045	-0.027	41.306	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	432	ALA	0	-0.011	0.000	40.090	0.000	0.000	0.000	0.000	0.000	0.000
208	A	433	GLN	0	-0.040	-0.003	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	434	GLY	0	-0.004	0.005	35.358	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	435	GLU	-1	-0.893	-0.956	33.441	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	436	ARG	1	0.773	0.887	26.131	0.105	0.105	0.000	0.000	0.000	0.000
212	A	437	THR	0	-0.028	-0.010	32.769	0.005	0.005	0.000	0.000	0.000	0.000
213	A	438	LEU	0	0.069	0.018	33.850	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	439	ILE	0	-0.052	-0.008	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	440	VAL	0	-0.028	-0.014	32.169	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	441	PRO	0	-0.013	0.004	35.396	0.002	0.002	0.000	0.000	0.000	0.000
217	A	442	PRO	0	0.026	-0.008	35.281	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	443	ASP	-1	-0.916	-0.934	31.561	-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)