FMO DATABASE

FMODB ID: 1NN3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2490082.581004
FMO2-HF: Nuclear repulsion	2403857.178218
FMO2-HF: Total energy	-86225.402787
FMO2-MP2: Total energy	-86478.86058

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.
-2.034	1.918	2.713	-2.126	-4.538	-0.012

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 : -0.010 / q_NPA : -0.021

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	-0.044	-0.019	2.478	-0.412	1.753	0.594	-0.938	-1.821	-0.001
4	A	221	SER	0	0.091	0.051	5.591	0.253	0.253	0.000	0.000	0.000	0.000
5	A	222	GLN	0	-0.024	-0.014	7.796	0.400	0.400	0.000	0.000	0.000	0.000
6	A	223	SER	0	-0.013	-0.005	11.222	0.145	0.145	0.000	0.000	0.000	0.000
7	A	224	TYR	0	-0.111	-0.106	14.991	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	225	TRP	0	0.088	0.051	18.034	0.022	0.022	0.000	0.000	0.000	0.000
9	A	226	THR	0	-0.049	-0.061	21.530	0.002	0.002	0.000	0.000	0.000	0.000
10	A	227	VAL	0	-0.069	-0.025	24.478	0.011	0.011	0.000	0.000	0.000	0.000
11	A	228	TRP	0	-0.005	-0.010	26.449	0.014	0.014	0.000	0.000	0.000	0.000
12	A	229	GLY	0	0.005	0.014	29.352	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	230	MET	0	-0.005	0.019	28.333	0.002	0.002	0.000	0.000	0.000	0.000
14	A	231	ARG	1	0.953	0.971	29.420	0.136	0.136	0.000	0.000	0.000	0.000
15	A	232	LYS	1	0.847	0.929	23.846	0.244	0.244	0.000	0.000	0.000	0.000
16	A	233	ASN	0	-0.017	-0.011	24.803	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	234	GLU	-1	-0.880	-0.944	26.226	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	235	ALA	0	0.049	0.012	24.475	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	236	LEU	0	-0.029	-0.011	19.573	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	237	VAL	0	0.023	0.016	22.154	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	238	ARG	1	0.852	0.908	24.241	0.150	0.150	0.000	0.000	0.000	0.000
22	A	239	PHE	0	0.019	-0.020	19.333	0.001	0.001	0.000	0.000	0.000	0.000
23	A	240	LEU	0	-0.050	-0.011	18.450	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	241	GLU	-1	-0.764	-0.845	20.687	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	242	ALA	0	-0.030	-0.005	21.322	0.014	0.014	0.000	0.000	0.000	0.000
26	A	243	GLU	-1	-0.873	-0.937	15.638	-0.361	-0.361	0.000	0.000	0.000	0.000
27	A	244	ASP	-1	-0.757	-0.832	18.140	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	245	PHE	0	-0.055	-0.017	14.771	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	246	ASP	-1	-0.880	-0.908	14.201	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	247	ALA	0	0.028	0.009	14.493	0.028	0.028	0.000	0.000	0.000	0.000
31	A	248	ALA	0	-0.037	-0.019	13.809	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	249	ILE	0	-0.033	-0.013	12.530	0.043	0.043	0.000	0.000	0.000	0.000
33	A	250	ILE	0	0.013	0.005	14.907	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	251	PHE	0	0.016	0.001	12.663	0.041	0.041	0.000	0.000	0.000	0.000
35	A	252	VAL	0	0.016	0.002	17.748	0.002	0.002	0.000	0.000	0.000	0.000
36	A	253	ARG	1	0.747	0.829	21.151	0.248	0.248	0.000	0.000	0.000	0.000
37	A	254	THR	0	-0.043	-0.026	23.543	0.010	0.010	0.000	0.000	0.000	0.000
38	A	255	LYS	1	0.885	0.903	26.019	0.150	0.150	0.000	0.000	0.000	0.000
39	A	256	ASN	0	0.056	0.034	27.374	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	257	ALA	0	0.032	0.032	25.582	0.005	0.005	0.000	0.000	0.000	0.000
41	A	258	THR	0	-0.034	-0.047	22.977	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	259	LEU	0	-0.029	-0.013	25.145	0.003	0.003	0.000	0.000	0.000	0.000
43	A	260	GLU	-1	-0.868	-0.922	27.944	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	261	VAL	0	0.011	-0.003	22.974	0.003	0.003	0.000	0.000	0.000	0.000
45	A	262	ALA	0	0.013	0.011	25.387	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	263	GLU	-1	-0.845	-0.924	26.305	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	264	ALA	0	-0.042	-0.027	27.603	0.005	0.005	0.000	0.000	0.000	0.000
48	A	265	LEU	0	-0.029	-0.008	22.288	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	266	GLU	-1	-0.775	-0.872	26.510	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	267	ARG	1	0.879	0.943	28.985	0.129	0.129	0.000	0.000	0.000	0.000
51	A	268	ASN	0	-0.102	-0.062	28.102	0.011	0.011	0.000	0.000	0.000	0.000
52	A	269	GLY	0	0.002	0.017	28.633	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	270	TYR	0	-0.013	-0.024	22.978	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	271	ASN	0	0.000	0.008	24.148	0.006	0.006	0.000	0.000	0.000	0.000
55	A	272	SER	0	-0.029	-0.026	23.002	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	273	ALA	0	0.024	0.002	22.947	0.017	0.017	0.000	0.000	0.000	0.000
57	A	274	ALA	0	0.013	0.008	22.776	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	275	LEU	0	0.037	0.007	18.950	0.005	0.005	0.000	0.000	0.000	0.000
59	A	276	ASN	0	0.025	-0.015	22.443	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	277	GLY	0	0.012	-0.007	24.907	0.000	0.000	0.000	0.000	0.000	0.000
61	A	278	ASP	-1	-0.838	-0.899	26.407	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	279	MET	0	-0.007	0.027	25.432	0.005	0.005	0.000	0.000	0.000	0.000
63	A	280	ASN	0	-0.011	0.016	25.663	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	281	GLN	0	-0.003	-0.005	22.928	0.004	0.004	0.000	0.000	0.000	0.000
65	A	282	ALA	0	0.069	0.009	26.064	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	283	LEU	0	0.013	0.023	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	284	ARG	1	0.861	0.907	20.337	0.180	0.180	0.000	0.000	0.000	0.000
68	A	285	GLU	-1	-0.835	-0.900	22.314	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	286	GLN	0	-0.004	-0.007	23.081	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	287	THR	0	-0.041	-0.029	21.835	0.003	0.003	0.000	0.000	0.000	0.000
71	A	288	LEU	0	0.021	-0.007	17.304	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	289	GLU	-1	-0.826	-0.883	19.531	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	290	ARG	1	0.862	0.921	21.811	0.134	0.134	0.000	0.000	0.000	0.000
74	A	291	LEU	0	-0.027	0.000	15.886	0.001	0.001	0.000	0.000	0.000	0.000
75	A	292	LYS	1	0.818	0.888	17.021	0.098	0.098	0.000	0.000	0.000	0.000
76	A	293	ASP	-1	-0.826	-0.897	18.683	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	294	GLY	0	0.052	0.037	21.392	0.012	0.012	0.000	0.000	0.000	0.000
78	A	295	ARG	1	0.776	0.866	22.273	0.094	0.094	0.000	0.000	0.000	0.000
79	A	296	LEU	0	-0.061	-0.018	21.744	0.003	0.003	0.000	0.000	0.000	0.000
80	A	297	ASP	-1	-0.773	-0.858	19.451	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	298	ILE	0	-0.008	-0.005	18.172	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	299	LEU	0	0.009	0.013	17.609	0.026	0.026	0.000	0.000	0.000	0.000
83	A	300	ILE	0	0.014	0.021	18.560	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	301	ALA	0	-0.005	0.014	17.773	0.028	0.028	0.000	0.000	0.000	0.000
85	A	302	THR	0	0.000	0.000	19.779	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	303	ASP	-1	-0.767	-0.890	15.904	-0.432	-0.432	0.000	0.000	0.000	0.000
87	A	304	VAL	0	-0.043	-0.031	18.400	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	305	ALA	0	-0.015	0.010	20.886	0.012	0.012	0.000	0.000	0.000	0.000
89	A	306	ALA	0	0.054	0.037	15.990	0.009	0.009	0.000	0.000	0.000	0.000
90	A	307	ARG	1	0.931	0.987	15.251	0.230	0.230	0.000	0.000	0.000	0.000
91	A	308	GLY	0	-0.045	0.001	15.217	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	309	LEU	0	0.009	0.008	9.899	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	310	ASP	-1	-0.862	-0.959	9.810	-0.431	-0.431	0.000	0.000	0.000	0.000
94	A	311	VAL	0	-0.056	-0.034	12.373	0.061	0.061	0.000	0.000	0.000	0.000
95	A	312	GLU	-1	-0.868	-0.933	8.855	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	313	ARG	1	0.783	0.869	12.101	0.232	0.232	0.000	0.000	0.000	0.000
97	A	314	ILE	0	-0.031	0.005	10.534	0.014	0.014	0.000	0.000	0.000	0.000
98	A	315	SER	0	0.073	0.053	9.298	-0.139	-0.139	0.000	0.000	0.000	0.000
99	A	316	LEU	0	-0.036	-0.007	10.331	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	317	VAL	0	0.013	0.010	9.214	0.071	0.071	0.000	0.000	0.000	0.000
101	A	318	VAL	0	0.016	0.000	11.968	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	319	ASN	0	-0.009	-0.009	13.350	0.079	0.079	0.000	0.000	0.000	0.000
103	A	320	TYR	0	0.041	0.009	16.821	0.021	0.021	0.000	0.000	0.000	0.000
104	A	321	ASP	-1	-0.814	-0.913	20.338	-0.223	-0.223	0.000	0.000	0.000	0.000
105	A	322	ILE	0	-0.018	0.005	18.577	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	323	PRO	0	0.032	0.018	15.430	0.040	0.040	0.000	0.000	0.000	0.000
107	A	324	MET	0	-0.013	-0.013	18.618	0.016	0.016	0.000	0.000	0.000	0.000
108	A	325	ASP	-1	-0.845	-0.920	17.279	-0.342	-0.342	0.000	0.000	0.000	0.000
109	A	326	SER	0	0.031	-0.007	13.690	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	327	GLU	-1	-0.868	-0.901	13.216	-0.432	-0.432	0.000	0.000	0.000	0.000
111	A	328	SER	0	-0.043	-0.020	12.754	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	329	TYR	0	-0.006	-0.037	10.552	0.039	0.039	0.000	0.000	0.000	0.000
113	A	330	VAL	0	0.038	0.019	7.507	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	331	HIS	0	-0.049	-0.039	8.469	-0.210	-0.210	0.000	0.000	0.000	0.000
115	A	332	ARG	1	0.702	0.842	10.404	0.440	0.440	0.000	0.000	0.000	0.000
116	A	333	ILE	0	-0.001	-0.003	6.225	0.016	0.016	0.000	0.000	0.000	0.000
117	A	334	GLY	0	0.019	0.011	5.665	-0.240	-0.240	0.000	0.000	0.000	0.000
118	A	335	ARG	1	0.753	0.863	6.746	0.688	0.688	0.000	0.000	0.000	0.000
119	A	336	THR	0	0.006	-0.025	5.923	0.139	0.139	0.000	0.000	0.000	0.000
120	A	337	GLY	0	0.005	0.009	2.392	-1.000	-0.698	0.829	-0.547	-0.584	0.000
121	A	338	ARG	0	0.009	0.003	2.652	-0.850	0.126	1.225	-0.517	-1.684	-0.011
122	A	339	ALA	0	0.014	-0.006	5.038	0.096	0.146	-0.001	-0.004	-0.044	0.000
123	A	340	GLY	0	-0.032	-0.008	2.916	-0.015	0.358	0.067	-0.126	-0.314	0.000
124	A	341	ARG	1	0.889	0.962	3.948	0.232	0.318	-0.001	0.006	-0.091	0.000
125	A	342	ALA	0	0.015	0.010	5.275	-0.357	-0.357	0.000	0.000	0.000	0.000
126	A	343	GLY	0	-0.001	0.005	6.449	0.140	0.140	0.000	0.000	0.000	0.000
127	A	344	ARG	1	0.818	0.897	7.491	0.165	0.165	0.000	0.000	0.000	0.000
128	A	345	ALA	0	0.022	0.000	9.022	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	346	LEU	0	0.013	0.023	10.831	0.057	0.057	0.000	0.000	0.000	0.000
130	A	347	LEU	0	-0.031	-0.022	14.572	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	348	PHE	0	-0.001	0.014	17.124	0.031	0.031	0.000	0.000	0.000	0.000
132	A	349	VAL	0	-0.009	-0.011	20.562	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	350	GLU	-1	-0.752	-0.862	23.059	-0.176	-0.176	0.000	0.000	0.000	0.000
134	A	351	ASN	0	0.046	0.016	26.529	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	352	ARG	1	0.795	0.870	27.808	0.189	0.189	0.000	0.000	0.000	0.000
136	A	353	GLU	-1	-0.785	-0.871	24.568	-0.231	-0.231	0.000	0.000	0.000	0.000
137	A	354	ARG	1	0.890	0.942	24.011	0.196	0.196	0.000	0.000	0.000	0.000
138	A	355	ARG	1	0.961	0.977	23.940	0.172	0.172	0.000	0.000	0.000	0.000
139	A	356	LEU	0	-0.028	-0.012	21.579	0.002	0.002	0.000	0.000	0.000	0.000
140	A	357	LEU	0	0.072	0.045	18.121	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	358	ARG	1	0.884	0.925	19.318	0.223	0.223	0.000	0.000	0.000	0.000
142	A	359	ASN	0	-0.023	-0.004	20.887	0.021	0.021	0.000	0.000	0.000	0.000
143	A	360	ILE	0	0.036	0.038	14.597	0.006	0.006	0.000	0.000	0.000	0.000
144	A	361	GLU	-1	-0.744	-0.851	16.049	-0.351	-0.351	0.000	0.000	0.000	0.000
145	A	362	ARG	1	0.820	0.895	16.805	0.216	0.216	0.000	0.000	0.000	0.000
146	A	363	THR	0	-0.031	-0.025	15.815	0.031	0.031	0.000	0.000	0.000	0.000
147	A	364	MET	0	-0.014	0.000	9.645	0.028	0.028	0.000	0.000	0.000	0.000
148	A	365	LYS	1	0.878	0.940	12.515	0.234	0.234	0.000	0.000	0.000	0.000
149	A	366	LEU	0	-0.023	-0.005	10.270	0.054	0.054	0.000	0.000	0.000	0.000
150	A	367	THR	0	-0.019	-0.008	14.421	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	368	ILE	0	-0.010	-0.006	13.622	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	369	PRO	0	0.001	-0.007	14.512	0.063	0.063	0.000	0.000	0.000	0.000
153	A	370	GLU	-1	-0.708	-0.789	17.440	-0.274	-0.274	0.000	0.000	0.000	0.000
154	A	371	VAL	0	-0.038	-0.025	17.790	0.012	0.012	0.000	0.000	0.000	0.000
155	A	372	GLU	-1	-0.884	-0.956	20.881	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	373	LEU	0	-0.053	-0.011	22.789	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	374	PRO	0	-0.002	-0.003	22.280	0.018	0.018	0.000	0.000	0.000	0.000
158	A	375	ASN	0	0.029	0.013	25.099	0.002	0.002	0.000	0.000	0.000	0.000
159	A	376	ALA	0	0.044	0.016	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	377	GLU	-1	-0.884	-0.932	31.131	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	378	LEU	0	0.004	0.001	23.591	0.005	0.005	0.000	0.000	0.000	0.000
162	A	379	LEU	0	-0.006	0.003	26.894	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	380	GLY	0	0.050	0.018	28.515	0.003	0.003	0.000	0.000	0.000	0.000
164	A	381	LYS	1	0.842	0.905	26.619	0.086	0.086	0.000	0.000	0.000	0.000
165	A	382	ARG	1	0.784	0.856	21.305	0.167	0.167	0.000	0.000	0.000	0.000
166	A	383	ARG	1	0.752	0.845	27.230	0.117	0.117	0.000	0.000	0.000	0.000
167	A	384	LEU	0	0.021	0.003	29.764	0.006	0.006	0.000	0.000	0.000	0.000
168	A	385	GLU	-1	-0.862	-0.917	26.820	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	386	LYS	1	0.853	0.907	22.368	0.135	0.135	0.000	0.000	0.000	0.000
170	A	387	PHE	0	-0.026	-0.003	28.858	0.005	0.005	0.000	0.000	0.000	0.000
171	A	388	ALA	0	0.020	0.002	32.596	0.005	0.005	0.000	0.000	0.000	0.000
172	A	389	ALA	0	0.025	0.016	30.228	0.005	0.005	0.000	0.000	0.000	0.000
173	A	390	LYS	1	0.949	0.969	30.937	0.066	0.066	0.000	0.000	0.000	0.000
174	A	391	VAL	0	0.002	0.007	33.808	0.003	0.003	0.000	0.000	0.000	0.000
175	A	392	GLN	0	-0.040	-0.020	34.718	0.001	0.001	0.000	0.000	0.000	0.000
176	A	393	GLN	0	0.024	0.001	31.636	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	394	GLN	0	-0.081	-0.034	36.512	0.000	0.000	0.000	0.000	0.000	0.000
178	A	395	LEU	0	-0.030	-0.010	39.844	0.002	0.002	0.000	0.000	0.000	0.000
179	A	396	GLU	-1	-0.882	-0.929	36.911	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	397	SER	0	-0.066	-0.033	41.016	0.002	0.002	0.000	0.000	0.000	0.000
181	A	398	SER	0	-0.006	-0.023	42.391	0.001	0.001	0.000	0.000	0.000	0.000
182	A	399	ASP	-1	-0.853	-0.909	45.081	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	400	LEU	0	0.020	0.027	44.449	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	401	ASP	-1	-0.806	-0.890	47.014	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	402	GLN	0	-0.037	-0.019	49.697	0.001	0.001	0.000	0.000	0.000	0.000
186	A	403	TYR	0	-0.016	-0.024	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.839	0.894	49.948	0.014	0.014	0.000	0.000	0.000	0.000
188	A	405	ALA	0	-0.022	-0.008	51.560	0.000	0.000	0.000	0.000	0.000	0.000
189	A	406	LEU	0	-0.018	-0.015	51.250	0.000	0.000	0.000	0.000	0.000	0.000
190	A	407	LEU	0	0.036	0.027	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	408	SER	0	-0.021	-0.016	53.272	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	409	LYS	1	0.867	0.928	56.172	0.019	0.019	0.000	0.000	0.000	0.000
193	A	410	ILE	0	-0.014	0.015	51.111	0.000	0.000	0.000	0.000	0.000	0.000
194	A	411	GLN	0	-0.048	-0.017	55.404	0.000	0.000	0.000	0.000	0.000	0.000
195	A	420	ASP	-1	-0.771	-0.857	53.898	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	421	LEU	0	-0.028	-0.033	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	422	GLU	-1	-0.921	-0.947	48.837	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	423	THR	0	-0.030	-0.056	49.182	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	424	LEU	0	-0.034	-0.012	49.847	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	425	ALA	0	0.013	0.001	46.440	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	426	ALA	0	0.015	0.011	45.197	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	427	ALA	0	-0.038	-0.019	44.962	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	428	LEU	0	0.016	-0.009	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	429	LEU	0	-0.001	0.012	39.065	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	430	LYS	1	0.926	0.959	40.546	0.050	0.050	0.000	0.000	0.000	0.000
206	A	431	MET	0	-0.051	-0.024	41.276	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	432	ALA	0	0.004	0.001	39.616	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	433	GLN	0	-0.040	-0.011	36.156	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	434	GLY	0	0.013	0.018	35.006	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	435	GLU	-1	-0.900	-0.967	33.214	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	436	ARG	1	0.740	0.885	25.943	0.135	0.135	0.000	0.000	0.000	0.000
212	A	437	THR	0	-0.037	-0.028	32.432	0.005	0.005	0.000	0.000	0.000	0.000
213	A	438	LEU	0	0.064	0.023	33.564	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	439	ILE	0	-0.035	-0.008	35.315	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	440	VAL	0	0.004	0.013	31.987	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	441	PRO	0	-0.020	-0.004	35.138	0.004	0.004	0.000	0.000	0.000	0.000
217	A	442	PRO	0	0.045	0.003	35.116	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	443	ASP	-1	-0.945	-0.944	31.466	-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)