FMO DATABASE

FMODB ID: G5V21

Calculation Name: 3DSH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DSH

Chain ID: A

ChEMBL ID:

UniProt ID: Q13568

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2810846.697923
FMO2-HF: Nuclear repulsion	2714711.836422
FMO2-HF: Total energy	-96134.861502
FMO2-MP2: Total energy	-96415.192708

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:222:GLU)

Summations of interaction energy for fragment #1(A:222:GLU)

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.
-14.083	-17.553	30.608	-13.194	-13.946	0.139

Interaction energy analysis for fragmet #1(A:222:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.902

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	224	LEU	0	0.025	0.015	3.765	-6.855	-4.571	-0.009	-1.059	-1.216	0.002
4	A	225	LEU	0	0.003	0.009	2.522	-4.287	-3.121	0.994	-0.669	-1.492	-0.002
5	A	226	PRO	0	0.024	-0.006	5.179	-2.601	-2.478	-0.001	-0.011	-0.111	0.000
6	A	227	ASP	-1	-0.887	-0.940	8.433	21.165	21.165	0.000	0.000	0.000	0.000
7	A	228	LEU	0	-0.076	-0.030	6.330	-1.673	-1.673	0.000	0.000	0.000	0.000
8	A	229	LEU	0	0.002	0.002	7.684	-1.326	-1.326	0.000	0.000	0.000	0.000
9	A	230	ILE	0	-0.047	-0.016	10.698	-1.368	-1.368	0.000	0.000	0.000	0.000
10	A	231	SER	0	0.035	-0.018	13.114	-1.052	-1.052	0.000	0.000	0.000	0.000
11	A	232	PRO	0	0.000	-0.005	15.852	0.042	0.042	0.000	0.000	0.000	0.000
12	A	233	HIS	0	-0.031	0.009	14.487	-0.879	-0.879	0.000	0.000	0.000	0.000
13	A	234	MET	0	-0.038	-0.010	12.437	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	235	LEU	0	0.002	0.003	12.859	0.144	0.144	0.000	0.000	0.000	0.000
15	A	236	PRO	0	0.026	0.019	17.119	-0.371	-0.371	0.000	0.000	0.000	0.000
16	A	237	LEU	0	-0.042	-0.032	15.949	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	238	THR	0	-0.049	-0.036	19.583	0.162	0.162	0.000	0.000	0.000	0.000
18	A	239	ASP	-1	-0.888	-0.942	22.595	11.247	11.247	0.000	0.000	0.000	0.000
19	A	240	LEU	0	-0.049	-0.025	22.778	0.603	0.603	0.000	0.000	0.000	0.000
20	A	241	GLU	-1	-0.791	-0.858	24.450	11.792	11.792	0.000	0.000	0.000	0.000
21	A	242	ILE	0	-0.016	-0.016	26.760	0.183	0.183	0.000	0.000	0.000	0.000
22	A	243	LYS	1	0.888	0.939	29.696	-10.444	-10.444	0.000	0.000	0.000	0.000
23	A	244	PHE	0	0.048	0.024	31.906	0.091	0.091	0.000	0.000	0.000	0.000
24	A	245	GLN	0	-0.042	-0.043	34.747	0.131	0.131	0.000	0.000	0.000	0.000
25	A	246	TYR	0	0.021	-0.004	36.574	0.035	0.035	0.000	0.000	0.000	0.000
26	A	247	ARG	1	0.918	0.962	40.142	-7.217	-7.217	0.000	0.000	0.000	0.000
27	A	248	GLY	0	0.021	0.016	41.606	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	249	ARG	1	0.818	0.902	41.309	-7.274	-7.274	0.000	0.000	0.000	0.000
29	A	250	PRO	0	0.038	0.018	39.260	0.176	0.176	0.000	0.000	0.000	0.000
30	A	251	PRO	0	0.001	0.011	34.466	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	252	ARG	1	0.825	0.900	36.192	-7.629	-7.629	0.000	0.000	0.000	0.000
32	A	253	ALA	0	-0.014	-0.018	31.622	0.096	0.096	0.000	0.000	0.000	0.000
33	A	254	LEU	0	-0.019	0.003	31.977	-0.297	-0.297	0.000	0.000	0.000	0.000
34	A	255	THR	0	0.038	0.016	26.632	0.209	0.209	0.000	0.000	0.000	0.000
35	A	256	ILE	0	-0.034	-0.001	28.332	-0.370	-0.370	0.000	0.000	0.000	0.000
36	A	257	SER	0	0.063	0.032	26.629	0.255	0.255	0.000	0.000	0.000	0.000
37	A	258	ASN	0	-0.010	-0.006	27.358	0.383	0.383	0.000	0.000	0.000	0.000
38	A	259	PRO	0	0.033	0.008	26.529	0.190	0.190	0.000	0.000	0.000	0.000
39	A	260	HIS	0	-0.005	0.011	27.187	0.230	0.230	0.000	0.000	0.000	0.000
40	A	261	GLY	0	-0.013	0.007	28.179	0.129	0.129	0.000	0.000	0.000	0.000
41	A	262	CYS	0	-0.053	-0.023	29.016	-0.304	-0.304	0.000	0.000	0.000	0.000
42	A	263	ARG	1	0.848	0.905	31.838	-7.786	-7.786	0.000	0.000	0.000	0.000
43	A	264	LEU	0	-0.007	0.019	31.711	-0.200	-0.200	0.000	0.000	0.000	0.000
44	A	265	PHE	0	-0.025	-0.016	35.626	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	266	TYR	0	-0.009	-0.008	39.435	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	267	SER	0	0.014	-0.018	42.936	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	268	GLN	0	-0.003	0.008	46.062	0.100	0.100	0.000	0.000	0.000	0.000
48	A	269	LEU	0	-0.023	-0.007	47.368	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	270	GLU	-1	-0.779	-0.877	43.982	7.174	7.174	0.000	0.000	0.000	0.000
50	A	271	ALA	0	-0.001	0.001	41.077	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	272	THR	0	-0.006	-0.013	43.072	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	273	GLN	0	-0.003	-0.002	41.555	0.205	0.205	0.000	0.000	0.000	0.000
53	A	274	GLU	-1	-0.883	-0.955	44.522	6.606	6.606	0.000	0.000	0.000	0.000
54	A	275	GLN	0	-0.023	-0.011	45.629	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	276	VAL	0	0.014	0.015	39.313	0.104	0.104	0.000	0.000	0.000	0.000
56	A	277	GLU	-1	-0.906	-0.950	40.801	7.725	7.725	0.000	0.000	0.000	0.000
57	A	278	LEU	0	-0.078	-0.019	42.344	0.066	0.066	0.000	0.000	0.000	0.000
58	A	279	PHE	0	-0.010	-0.018	41.237	0.081	0.081	0.000	0.000	0.000	0.000
59	A	280	GLY	0	0.053	0.032	37.552	0.177	0.177	0.000	0.000	0.000	0.000
60	A	281	PRO	0	-0.016	-0.024	34.631	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	282	ILE	0	0.045	0.017	37.153	0.118	0.118	0.000	0.000	0.000	0.000
62	A	283	SER	0	-0.045	-0.017	34.149	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	284	LEU	0	-0.041	0.004	31.962	0.229	0.229	0.000	0.000	0.000	0.000
64	A	285	GLU	-1	-0.784	-0.904	32.411	8.878	8.878	0.000	0.000	0.000	0.000
65	A	286	GLN	0	0.012	0.013	34.444	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	287	VAL	0	-0.010	-0.009	33.348	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	288	ARG	1	0.807	0.872	36.715	-7.022	-7.022	0.000	0.000	0.000	0.000
68	A	289	PHE	0	-0.012	-0.013	36.552	0.146	0.146	0.000	0.000	0.000	0.000
69	A	290	PRO	0	-0.022	-0.012	38.431	-0.224	-0.224	0.000	0.000	0.000	0.000
70	A	291	SER	0	0.006	-0.024	41.570	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	292	PRO	0	0.006	0.002	44.951	0.082	0.082	0.000	0.000	0.000	0.000
72	A	293	GLU	-1	-0.866	-0.901	46.386	6.264	6.264	0.000	0.000	0.000	0.000
73	A	294	ASP	-1	-0.809	-0.886	45.246	6.839	6.839	0.000	0.000	0.000	0.000
74	A	295	ILE	0	-0.060	-0.017	44.632	0.054	0.054	0.000	0.000	0.000	0.000
75	A	296	PRO	0	0.026	0.020	48.041	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	297	SER	0	-0.002	0.003	49.693	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	298	ASP	-1	-0.751	-0.865	50.978	5.932	5.932	0.000	0.000	0.000	0.000
78	A	299	LYS	1	0.917	0.965	51.957	-6.048	-6.048	0.000	0.000	0.000	0.000
79	A	300	GLN	0	-0.015	-0.027	44.844	0.042	0.042	0.000	0.000	0.000	0.000
80	A	301	ARG	1	0.866	0.924	48.075	-5.954	-5.954	0.000	0.000	0.000	0.000
81	A	302	PHE	0	-0.001	0.015	49.518	0.058	0.058	0.000	0.000	0.000	0.000
82	A	303	TYR	0	0.026	0.003	47.480	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	304	THR	0	-0.023	-0.031	43.816	0.149	0.149	0.000	0.000	0.000	0.000
84	A	305	ASN	0	0.004	-0.020	45.803	0.098	0.098	0.000	0.000	0.000	0.000
85	A	306	GLN	0	-0.008	-0.004	48.073	0.070	0.070	0.000	0.000	0.000	0.000
86	A	307	LEU	0	-0.036	-0.003	42.366	0.054	0.054	0.000	0.000	0.000	0.000
87	A	308	LEU	0	-0.028	-0.019	42.292	0.138	0.138	0.000	0.000	0.000	0.000
88	A	309	ASP	-1	-0.936	-0.960	44.940	6.357	6.357	0.000	0.000	0.000	0.000
89	A	310	VAL	0	-0.019	0.003	44.365	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	311	LEU	0	-0.014	-0.025	38.710	0.217	0.217	0.000	0.000	0.000	0.000
91	A	312	ASP	-1	-0.783	-0.846	41.503	7.026	7.026	0.000	0.000	0.000	0.000
92	A	313	ARG	1	0.754	0.843	41.061	-7.565	-7.565	0.000	0.000	0.000	0.000
93	A	314	GLY	0	0.032	0.022	38.315	0.141	0.141	0.000	0.000	0.000	0.000
94	A	315	LEU	0	-0.072	-0.032	31.571	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	316	ILE	0	0.008	0.011	31.247	0.055	0.055	0.000	0.000	0.000	0.000
96	A	317	LEU	0	-0.026	-0.018	28.017	0.234	0.234	0.000	0.000	0.000	0.000
97	A	318	GLN	0	0.067	0.033	27.671	0.112	0.112	0.000	0.000	0.000	0.000
98	A	319	LEU	0	0.063	0.036	21.727	0.353	0.353	0.000	0.000	0.000	0.000
99	A	320	GLN	0	-0.030	-0.028	22.491	-0.590	-0.590	0.000	0.000	0.000	0.000
100	A	321	GLY	0	0.030	0.034	19.990	0.618	0.618	0.000	0.000	0.000	0.000
101	A	322	GLN	0	0.050	0.016	15.540	-0.941	-0.941	0.000	0.000	0.000	0.000
102	A	323	ASP	-1	-0.761	-0.828	17.645	16.876	16.876	0.000	0.000	0.000	0.000
103	A	324	LEU	0	-0.025	-0.016	19.702	-0.591	-0.591	0.000	0.000	0.000	0.000
104	A	325	TYR	0	-0.019	-0.035	21.487	0.051	0.051	0.000	0.000	0.000	0.000
105	A	326	ALA	0	0.031	0.016	25.913	-0.305	-0.305	0.000	0.000	0.000	0.000
106	A	327	ILE	0	-0.017	-0.005	29.255	0.044	0.044	0.000	0.000	0.000	0.000
107	A	328	ARG	1	0.828	0.924	32.586	-8.554	-8.554	0.000	0.000	0.000	0.000
108	A	329	LEU	0	0.074	0.047	35.407	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	330	CYS	0	-0.100	-0.029	38.574	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	331	GLN	0	0.022	0.002	40.562	0.115	0.115	0.000	0.000	0.000	0.000
111	A	332	CYS	0	-0.022	-0.010	39.915	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	333	LYS	1	0.978	0.986	38.964	-7.516	-7.516	0.000	0.000	0.000	0.000
113	A	334	VAL	0	0.044	0.024	33.562	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	335	PHE	0	-0.009	0.003	33.230	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	336	TRP	0	0.035	0.029	23.980	0.015	0.015	0.000	0.000	0.000	0.000
116	A	337	SER	0	-0.021	-0.018	25.926	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	338	GLY	0	0.058	0.030	23.028	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	339	PRO	0	-0.010	0.005	17.544	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	340	CYS	0	-0.037	0.010	18.260	0.846	0.846	0.000	0.000	0.000	0.000
120	A	341	ALA	0	-0.030	-0.002	20.582	-0.504	-0.504	0.000	0.000	0.000	0.000
121	A	342	SER	0	-0.003	-0.006	22.645	0.574	0.574	0.000	0.000	0.000	0.000
122	A	343	ALA	0	0.008	0.002	22.233	-0.249	-0.249	0.000	0.000	0.000	0.000
123	A	344	HIS	0	-0.046	-0.014	24.353	0.531	0.531	0.000	0.000	0.000	0.000
124	A	345	ASP	-1	-0.827	-0.921	26.553	9.523	9.523	0.000	0.000	0.000	0.000
125	A	346	SER	0	-0.070	-0.045	28.741	0.294	0.294	0.000	0.000	0.000	0.000
126	A	347	CYS	0	-0.083	-0.024	31.344	-0.197	-0.197	0.000	0.000	0.000	0.000
127	A	348	PRO	0	-0.025	-0.011	32.159	0.269	0.269	0.000	0.000	0.000	0.000
128	A	349	ASN	0	-0.005	-0.013	27.724	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	350	PRO	0	-0.019	-0.012	31.639	0.071	0.071	0.000	0.000	0.000	0.000
130	A	351	ILE	0	0.012	0.008	30.796	0.207	0.207	0.000	0.000	0.000	0.000
131	A	352	GLN	0	0.017	0.001	33.069	-0.454	-0.454	0.000	0.000	0.000	0.000
132	A	353	ARG	1	0.822	0.918	34.891	-7.421	-7.421	0.000	0.000	0.000	0.000
133	A	354	GLU	-1	-0.737	-0.883	36.297	7.947	7.947	0.000	0.000	0.000	0.000
134	A	355	VAL	0	-0.040	-0.004	31.073	0.137	0.137	0.000	0.000	0.000	0.000
135	A	356	LYS	1	0.884	0.944	25.845	-11.477	-11.477	0.000	0.000	0.000	0.000
136	A	357	THR	0	-0.031	-0.013	27.402	0.254	0.254	0.000	0.000	0.000	0.000
137	A	358	LYS	1	0.832	0.909	17.753	-16.340	-16.340	0.000	0.000	0.000	0.000
138	A	359	LEU	0	-0.044	-0.023	23.439	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	360	PHE	0	0.034	-0.010	15.747	0.191	0.191	0.000	0.000	0.000	0.000
140	A	361	SER	0	0.016	-0.031	15.699	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	362	LEU	0	0.005	0.010	13.170	0.984	0.984	0.000	0.000	0.000	0.000
142	A	363	GLU	-1	-0.929	-0.945	10.518	24.109	24.109	0.000	0.000	0.000	0.000
143	A	364	HIS	0	-0.047	-0.041	10.101	2.002	2.002	0.000	0.000	0.000	0.000
144	A	365	PHE	0	-0.027	-0.021	10.601	1.844	1.844	0.000	0.000	0.000	0.000
145	A	366	LEU	0	0.048	0.029	6.457	0.828	0.828	0.000	0.000	0.000	0.000
146	A	367	ASN	0	-0.004	-0.008	6.240	6.031	6.031	0.000	0.000	0.000	0.000
147	A	368	GLU	-1	-0.839	-0.921	6.075	34.082	34.082	0.000	0.000	0.000	0.000
148	A	369	LEU	0	-0.077	-0.019	8.274	0.701	0.701	0.000	0.000	0.000	0.000
149	A	370	ILE	0	0.011	0.007	2.387	-1.193	-0.050	3.345	-1.361	-3.127	0.011
150	A	371	LEU	0	-0.049	-0.024	4.032	6.644	7.058	0.001	-0.063	-0.352	0.000
151	A	372	PHE	0	-0.001	-0.001	6.260	-2.251	-2.251	0.000	0.000	0.000	0.000
152	A	373	GLN	0	-0.032	-0.017	6.486	-2.056	-2.056	0.000	0.000	0.000	0.000
153	A	374	LYS	1	0.768	0.878	1.753	-139.458	-148.163	26.279	-10.031	-7.544	0.128
154	A	375	GLY	0	0.015	0.019	7.228	-1.936	-1.936	0.000	0.000	0.000	0.000
155	A	376	GLN	0	-0.061	-0.026	5.521	5.450	5.555	-0.001	0.000	-0.104	0.000
156	A	377	THR	0	-0.002	-0.013	9.271	-1.782	-1.782	0.000	0.000	0.000	0.000
157	A	378	ASN	0	0.040	0.011	11.586	0.343	0.343	0.000	0.000	0.000	0.000
158	A	379	THR	0	-0.058	-0.021	14.129	-1.349	-1.349	0.000	0.000	0.000	0.000
159	A	380	PRO	0	0.023	0.025	13.618	1.503	1.503	0.000	0.000	0.000	0.000
160	A	381	PRO	0	0.027	0.021	11.556	-1.194	-1.194	0.000	0.000	0.000	0.000
161	A	382	PRO	0	-0.010	-0.007	14.252	-1.106	-1.106	0.000	0.000	0.000	0.000
162	A	383	PHE	0	0.035	-0.012	17.098	0.247	0.247	0.000	0.000	0.000	0.000
163	A	384	GLU	-1	-0.831	-0.894	18.978	11.314	11.314	0.000	0.000	0.000	0.000
164	A	385	ILE	0	0.004	-0.006	22.137	0.234	0.234	0.000	0.000	0.000	0.000
165	A	386	PHE	0	-0.029	-0.015	24.871	-0.493	-0.493	0.000	0.000	0.000	0.000
166	A	387	PHE	0	0.030	0.000	27.874	0.003	0.003	0.000	0.000	0.000	0.000
167	A	388	CYS	0	-0.066	-0.036	31.496	-0.236	-0.236	0.000	0.000	0.000	0.000
168	A	389	PHE	0	0.065	0.015	33.866	0.019	0.019	0.000	0.000	0.000	0.000
169	A	390	GLY	0	0.012	-0.012	38.022	-0.157	-0.157	0.000	0.000	0.000	0.000
170	A	391	GLU	-1	-0.882	-0.941	39.320	7.718	7.718	0.000	0.000	0.000	0.000
171	A	392	GLU	-1	-0.887	-0.941	37.161	8.233	8.233	0.000	0.000	0.000	0.000
172	A	393	TRP	0	0.037	0.005	29.232	-0.245	-0.245	0.000	0.000	0.000	0.000
173	A	394	PRO	0	0.082	0.045	29.343	0.022	0.022	0.000	0.000	0.000	0.000
174	A	395	ASP	-1	-0.723	-0.838	32.144	8.046	8.046	0.000	0.000	0.000	0.000
175	A	396	ARG	1	0.965	0.981	34.615	-7.937	-7.937	0.000	0.000	0.000	0.000
176	A	397	LYS	1	0.753	0.874	37.125	-8.039	-8.039	0.000	0.000	0.000	0.000
177	A	398	PRO	0	0.038	0.021	35.775	0.155	0.155	0.000	0.000	0.000	0.000
178	A	399	ARG	1	0.921	0.951	28.163	-11.036	-11.036	0.000	0.000	0.000	0.000
179	A	400	GLU	-1	-0.865	-0.934	34.750	9.068	9.068	0.000	0.000	0.000	0.000
180	A	401	LYS	1	0.863	0.926	38.066	-7.751	-7.751	0.000	0.000	0.000	0.000
181	A	402	LYS	1	0.759	0.892	36.360	-8.654	-8.654	0.000	0.000	0.000	0.000
182	A	403	LEU	0	-0.030	-0.018	39.513	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	404	ILE	0	0.017	0.008	38.050	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	405	THR	0	-0.042	-0.014	33.959	0.182	0.182	0.000	0.000	0.000	0.000
185	A	406	VAL	0	-0.005	-0.006	31.045	-0.188	-0.188	0.000	0.000	0.000	0.000
186	A	407	GLN	0	-0.022	-0.005	26.447	-0.190	-0.190	0.000	0.000	0.000	0.000
187	A	408	VAL	0	-0.001	-0.005	25.332	-0.279	-0.279	0.000	0.000	0.000	0.000
188	A	409	VAL	0	0.017	0.005	21.227	0.406	0.406	0.000	0.000	0.000	0.000
189	A	410	PRO	0	0.018	0.022	18.976	-0.440	-0.440	0.000	0.000	0.000	0.000
190	A	411	VAL	0	0.029	0.006	19.402	0.723	0.723	0.000	0.000	0.000	0.000
191	A	412	ALA	0	0.013	0.008	16.318	0.427	0.427	0.000	0.000	0.000	0.000
192	A	413	ALA	0	0.008	0.008	14.845	0.982	0.982	0.000	0.000	0.000	0.000
193	A	414	ARG	1	0.762	0.850	15.039	-12.618	-12.618	0.000	0.000	0.000	0.000
194	A	415	LEU	0	0.037	0.013	16.611	0.360	0.360	0.000	0.000	0.000	0.000
195	A	416	LEU	0	0.005	0.009	10.066	0.517	0.517	0.000	0.000	0.000	0.000
196	A	417	LEU	0	0.006	0.000	12.199	1.067	1.067	0.000	0.000	0.000	0.000
197	A	418	GLU	-1	-0.878	-0.936	13.791	15.146	15.146	0.000	0.000	0.000	0.000
198	A	419	MET	0	-0.023	-0.008	11.586	0.462	0.462	0.000	0.000	0.000	0.000
199	A	420	PHE	0	0.016	-0.014	5.395	0.525	0.525	0.000	0.000	0.000	0.000
200	A	421	SER	0	-0.064	-0.044	10.959	0.610	0.610	0.000	0.000	0.000	0.000
201	A	422	GLY	0	-0.051	-0.013	14.061	-0.945	-0.945	0.000	0.000	0.000	0.000
202	A	423	GLU	-1	-0.956	-0.959	10.265	21.569	21.569	0.000	0.000	0.000	0.000
203	A	424	LEU	0	-0.003	-0.006	11.812	0.880	0.880	0.000	0.000	0.000	0.000
204	A	425	SER	0	0.001	0.004	10.565	-0.149	-0.149	0.000	0.000	0.000	0.000
205	A	426	TRP	0	0.004	-0.005	11.457	-1.940	-1.940	0.000	0.000	0.000	0.000
206	A	427	SER	0	-0.025	-0.007	12.602	-0.787	-0.787	0.000	0.000	0.000	0.000
207	A	428	ALA	0	-0.045	-0.022	11.472	-0.848	-0.848	0.000	0.000	0.000	0.000
208	A	429	ASP	-1	-0.863	-0.933	13.413	16.914	16.914	0.000	0.000	0.000	0.000
209	A	430	ASP	-1	-0.902	-0.949	15.303	17.731	17.731	0.000	0.000	0.000	0.000
210	A	431	ILE	0	0.002	0.015	17.317	-1.013	-1.013	0.000	0.000	0.000	0.000
211	A	432	ARG	1	0.801	0.883	19.092	-16.287	-16.287	0.000	0.000	0.000	0.000
212	A	433	LEU	0	0.030	0.018	23.680	-0.301	-0.301	0.000	0.000	0.000	0.000
213	A	434	GLN	0	-0.046	-0.027	26.411	-0.569	-0.569	0.000	0.000	0.000	0.000
214	A	435	ILE	0	0.000	-0.005	29.636	-0.144	-0.144	0.000	0.000	0.000	0.000
215	A	436	SER	0	-0.002	0.004	33.006	0.023	0.023	0.000	0.000	0.000	0.000
216	A	437	ASN	0	0.005	0.000	36.607	0.083	0.083	0.000	0.000	0.000	0.000
217	A	438	PRO	0	0.019	0.031	38.396	-0.150	-0.150	0.000	0.000	0.000	0.000
218	A	439	ASP	-1	-0.763	-0.870	40.973	7.008	7.008	0.000	0.000	0.000	0.000
219	A	440	LEU	0	0.010	-0.021	44.623	0.025	0.025	0.000	0.000	0.000	0.000
220	A	441	LYS	1	0.850	0.903	45.113	-7.196	-7.196	0.000	0.000	0.000	0.000
221	A	442	ASP	-1	-0.798	-0.890	41.222	7.758	7.758	0.000	0.000	0.000	0.000
222	A	443	ARG	1	0.856	0.913	42.950	-7.374	-7.374	0.000	0.000	0.000	0.000
223	A	444	MET	0	-0.021	0.001	44.738	-0.095	-0.095	0.000	0.000	0.000	0.000
224	A	445	VAL	0	0.011	0.012	41.780	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	446	GLU	-1	-0.800	-0.886	39.224	8.256	8.256	0.000	0.000	0.000	0.000
226	A	447	GLN	0	-0.024	-0.003	42.644	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	448	PHE	0	-0.012	-0.018	46.035	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	449	LYS	1	0.814	0.887	37.209	-8.344	-8.344	0.000	0.000	0.000	0.000
229	A	450	GLU	-1	-0.867	-0.931	42.622	7.406	7.406	0.000	0.000	0.000	0.000
230	A	451	LEU	0	-0.055	-0.033	44.070	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	452	HIS	0	-0.035	-0.017	42.947	-0.200	-0.200	0.000	0.000	0.000	0.000
232	A	453	HIS	0	-0.030	-0.023	40.116	0.009	0.009	0.000	0.000	0.000	0.000
233	A	454	ILE	0	-0.014	-0.006	43.498	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	455	TRP	0	-0.041	-0.012	46.562	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	456	GLN	0	-0.025	0.009	40.897	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	457	SER	0	-0.089	-0.043	44.706	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:222:GLU)