FMO DATABASE

FMODB ID: 9G562

Calculation Name: 3BH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BH0

Chain ID: A

ChEMBL ID:

UniProt ID: Q38152

Base Structure: X-ray

Registration Date: 2023-06-21

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4002385.900909
FMO2-HF: Nuclear repulsion	3889807.768829
FMO2-HF: Total energy	-112578.13208
FMO2-MP2: Total energy	-112907.12522

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:153:ASP)

Summations of interaction energy for fragment #1(A:153:ASP)

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.
16.351	17.985	-0.014	-0.798	-0.822	0.004

Interaction energy analysis for fragmet #1(A:153:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.026 / q_NPA : -1.022

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	155	GLY	0	-0.027	-0.011	3.821	6.029	7.663	-0.014	-0.798	-0.822	0.004
4	A	156	SER	0	-0.031	-0.016	5.844	-4.690	-4.690	0.000	0.000	0.000	0.000
5	A	157	ILE	0	0.002	-0.013	7.646	2.306	2.306	0.000	0.000	0.000	0.000
6	A	158	ASP	-1	-0.897	-0.933	10.306	23.701	23.701	0.000	0.000	0.000	0.000
7	A	159	GLU	-1	-0.905	-0.970	9.337	29.601	29.601	0.000	0.000	0.000	0.000
8	A	160	ALA	0	-0.020	-0.006	9.880	-1.052	-1.052	0.000	0.000	0.000	0.000
9	A	161	LEU	0	-0.055	-0.026	11.688	-1.985	-1.985	0.000	0.000	0.000	0.000
10	A	162	VAL	0	-0.007	-0.007	14.301	-1.508	-1.508	0.000	0.000	0.000	0.000
11	A	163	THR	0	0.066	0.034	13.490	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	164	VAL	0	-0.054	-0.020	15.107	-1.023	-1.023	0.000	0.000	0.000	0.000
13	A	165	TYR	0	-0.094	-0.070	17.467	-0.813	-0.813	0.000	0.000	0.000	0.000
14	A	166	GLU	-1	-0.897	-0.951	18.117	16.461	16.461	0.000	0.000	0.000	0.000
15	A	167	GLU	-1	-0.995	-0.994	17.317	17.238	17.238	0.000	0.000	0.000	0.000
16	A	168	ILE	0	-0.078	-0.038	21.203	-0.683	-0.683	0.000	0.000	0.000	0.000
17	A	169	GLU	-1	-0.848	-0.908	23.763	11.785	11.785	0.000	0.000	0.000	0.000
18	A	170	SER	0	-0.115	-0.054	23.334	-0.504	-0.504	0.000	0.000	0.000	0.000
19	A	171	ALA	0	-0.051	-0.007	25.431	-0.278	-0.278	0.000	0.000	0.000	0.000
20	A	172	ASP	-1	-0.839	-0.910	26.997	10.361	10.361	0.000	0.000	0.000	0.000
21	A	173	GLY	0	-0.025	-0.008	29.723	-0.428	-0.428	0.000	0.000	0.000	0.000
22	A	174	ASN	0	-0.121	-0.075	30.018	-0.440	-0.440	0.000	0.000	0.000	0.000
23	A	175	ILE	0	-0.054	-0.034	28.522	0.312	0.312	0.000	0.000	0.000	0.000
24	A	176	THR	0	0.062	0.039	22.219	0.086	0.086	0.000	0.000	0.000	0.000
25	A	177	GLY	0	-0.084	-0.048	23.087	0.321	0.321	0.000	0.000	0.000	0.000
26	A	178	VAL	0	-0.047	-0.033	23.361	-0.419	-0.419	0.000	0.000	0.000	0.000
27	A	179	PRO	0	0.013	0.037	25.879	0.041	0.041	0.000	0.000	0.000	0.000
28	A	180	SER	0	-0.002	-0.037	29.501	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	181	GLY	0	-0.016	-0.004	31.579	-0.262	-0.262	0.000	0.000	0.000	0.000
30	A	182	PHE	0	-0.056	-0.034	34.317	-0.431	-0.431	0.000	0.000	0.000	0.000
31	A	183	THR	0	0.077	0.023	34.953	0.237	0.237	0.000	0.000	0.000	0.000
32	A	184	GLU	-1	-0.749	-0.849	35.000	8.680	8.680	0.000	0.000	0.000	0.000
33	A	185	LEU	0	-0.052	-0.012	31.251	0.031	0.031	0.000	0.000	0.000	0.000
34	A	186	ASP	-1	-0.762	-0.872	30.573	10.812	10.812	0.000	0.000	0.000	0.000
35	A	187	ARG	1	0.902	0.955	30.536	-8.433	-8.433	0.000	0.000	0.000	0.000
36	A	188	MET	0	-0.071	-0.019	31.472	0.077	0.077	0.000	0.000	0.000	0.000
37	A	189	THR	0	0.005	-0.001	26.838	0.355	0.355	0.000	0.000	0.000	0.000
38	A	190	TYR	0	0.023	0.021	26.191	0.647	0.647	0.000	0.000	0.000	0.000
39	A	191	GLY	0	0.041	0.031	26.183	0.344	0.344	0.000	0.000	0.000	0.000
40	A	192	TYR	0	-0.105	-0.097	23.922	0.529	0.529	0.000	0.000	0.000	0.000
41	A	193	LYS	1	0.932	0.957	19.175	-13.574	-13.574	0.000	0.000	0.000	0.000
42	A	194	ARG	1	0.927	0.955	15.988	-18.912	-18.912	0.000	0.000	0.000	0.000
43	A	195	ARG	1	0.941	0.975	15.028	-17.621	-17.621	0.000	0.000	0.000	0.000
44	A	196	ASN	0	-0.054	-0.031	16.722	-0.280	-0.280	0.000	0.000	0.000	0.000
45	A	197	PHE	0	-0.009	-0.007	20.183	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	198	VAL	0	-0.003	-0.011	21.893	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	199	LEU	0	-0.002	-0.002	25.554	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	200	ILE	0	0.042	0.039	28.543	-0.216	-0.216	0.000	0.000	0.000	0.000
49	A	201	ALA	0	0.000	-0.009	32.101	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	202	ALA	0	0.025	0.005	34.432	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	203	ARG	1	0.808	0.886	38.241	-7.402	-7.402	0.000	0.000	0.000	0.000
52	A	204	PRO	0	-0.008	-0.017	41.419	0.076	0.076	0.000	0.000	0.000	0.000
53	A	205	SER	0	-0.009	-0.003	43.370	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	206	MET	0	0.002	0.049	41.223	-0.159	-0.159	0.000	0.000	0.000	0.000
55	A	207	GLY	0	0.056	0.029	41.896	0.020	0.020	0.000	0.000	0.000	0.000
56	A	208	LYS	1	0.833	0.916	35.380	-8.664	-8.664	0.000	0.000	0.000	0.000
57	A	209	THR	0	0.053	0.024	36.960	0.117	0.117	0.000	0.000	0.000	0.000
58	A	210	ALA	0	-0.031	-0.012	37.876	0.125	0.125	0.000	0.000	0.000	0.000
59	A	211	PHE	0	0.026	0.027	33.754	0.026	0.026	0.000	0.000	0.000	0.000
60	A	212	ALA	0	0.009	0.004	33.547	0.186	0.186	0.000	0.000	0.000	0.000
61	A	213	LEU	0	-0.011	-0.024	34.146	0.179	0.179	0.000	0.000	0.000	0.000
62	A	214	LYS	1	0.864	0.951	36.338	-8.133	-8.133	0.000	0.000	0.000	0.000
63	A	215	GLN	0	0.033	0.008	31.059	0.311	0.311	0.000	0.000	0.000	0.000
64	A	216	ALA	0	-0.011	-0.011	31.717	0.207	0.207	0.000	0.000	0.000	0.000
65	A	217	LYS	1	0.740	0.853	32.524	-8.339	-8.339	0.000	0.000	0.000	0.000
66	A	218	ASN	0	0.013	-0.017	33.835	-0.226	-0.226	0.000	0.000	0.000	0.000
67	A	219	MET	0	-0.030	0.005	28.664	0.226	0.226	0.000	0.000	0.000	0.000
68	A	220	SER	0	-0.002	-0.002	30.016	0.161	0.161	0.000	0.000	0.000	0.000
69	A	221	ASP	-1	-0.808	-0.889	31.825	8.908	8.908	0.000	0.000	0.000	0.000
70	A	222	ASN	0	-0.087	-0.036	28.511	0.247	0.247	0.000	0.000	0.000	0.000
71	A	223	ASP	-1	-0.786	-0.877	29.310	11.226	11.226	0.000	0.000	0.000	0.000
72	A	224	ASP	-1	-0.753	-0.832	24.956	13.351	13.351	0.000	0.000	0.000	0.000
73	A	225	VAL	0	-0.042	-0.034	25.067	-0.423	-0.423	0.000	0.000	0.000	0.000
74	A	226	VAL	0	0.026	0.012	25.999	0.450	0.450	0.000	0.000	0.000	0.000
75	A	227	ASN	0	-0.036	-0.022	25.359	-0.544	-0.544	0.000	0.000	0.000	0.000
76	A	228	LEU	0	0.011	0.006	28.165	0.185	0.185	0.000	0.000	0.000	0.000
77	A	229	HIS	0	-0.056	-0.042	27.029	0.115	0.115	0.000	0.000	0.000	0.000
78	A	230	SER	0	0.002	-0.009	30.786	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	231	LEU	0	-0.015	0.002	31.059	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	232	GLU	-1	-0.898	-0.937	35.291	7.962	7.962	0.000	0.000	0.000	0.000
81	A	233	MET	0	-0.017	0.007	38.128	-0.233	-0.233	0.000	0.000	0.000	0.000
82	A	234	GLY	0	0.064	0.035	38.391	0.201	0.201	0.000	0.000	0.000	0.000
83	A	235	LYS	1	0.956	0.967	36.334	-8.926	-8.926	0.000	0.000	0.000	0.000
84	A	236	LYS	1	0.924	0.961	39.295	-7.325	-7.325	0.000	0.000	0.000	0.000
85	A	237	GLU	-1	-0.923	-0.966	42.174	7.313	7.313	0.000	0.000	0.000	0.000
86	A	238	ASN	0	0.010	-0.011	37.570	0.024	0.024	0.000	0.000	0.000	0.000
87	A	239	ILE	0	0.043	0.014	39.244	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	240	LYS	1	0.946	0.972	41.449	-6.929	-6.929	0.000	0.000	0.000	0.000
89	A	241	ARG	1	0.934	0.973	41.247	-7.834	-7.834	0.000	0.000	0.000	0.000
90	A	242	LEU	0	0.051	0.037	37.137	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	243	ILE	0	0.001	-0.001	41.396	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	244	VAL	0	-0.082	-0.043	44.584	-0.103	-0.103	0.000	0.000	0.000	0.000
93	A	245	THR	0	-0.015	-0.023	41.713	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	246	ALA	0	-0.004	0.014	42.078	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	247	GLY	0	-0.002	-0.005	43.803	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	248	SER	0	0.004	0.008	47.185	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	249	ILE	0	-0.066	-0.018	49.014	-0.215	-0.215	0.000	0.000	0.000	0.000
98	A	250	ASN	0	0.053	0.011	50.303	0.061	0.061	0.000	0.000	0.000	0.000
99	A	251	ALA	0	0.060	0.010	49.649	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	252	GLN	0	0.000	-0.016	51.290	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	253	LYS	1	0.914	0.961	54.685	-5.589	-5.589	0.000	0.000	0.000	0.000
102	A	254	ILE	0	-0.024	-0.011	49.192	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	255	LYS	1	0.902	0.980	51.901	-6.099	-6.099	0.000	0.000	0.000	0.000
104	A	256	ALA	0	-0.007	-0.030	52.956	0.043	0.043	0.000	0.000	0.000	0.000
105	A	257	ALA	0	0.039	0.033	55.879	0.033	0.033	0.000	0.000	0.000	0.000
106	A	258	ARG	1	0.887	0.975	52.686	-6.113	-6.113	0.000	0.000	0.000	0.000
107	A	259	ARG	1	0.887	0.919	57.081	-5.465	-5.465	0.000	0.000	0.000	0.000
108	A	260	ASP	-1	-0.842	-0.922	59.708	5.219	5.219	0.000	0.000	0.000	0.000
109	A	261	PHE	0	-0.008	-0.001	59.316	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	262	ALA	0	-0.069	-0.024	57.299	0.043	0.043	0.000	0.000	0.000	0.000
111	A	263	SER	0	0.051	0.036	59.019	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	264	GLU	-1	-0.877	-0.939	59.023	5.359	5.359	0.000	0.000	0.000	0.000
113	A	265	ASP	-1	-0.848	-0.931	54.420	5.949	5.949	0.000	0.000	0.000	0.000
114	A	266	TRP	0	-0.028	-0.041	53.468	0.234	0.234	0.000	0.000	0.000	0.000
115	A	267	GLY	0	0.037	0.030	52.921	0.082	0.082	0.000	0.000	0.000	0.000
116	A	268	LYS	1	0.914	0.956	50.421	-6.023	-6.023	0.000	0.000	0.000	0.000
117	A	269	LEU	0	-0.033	-0.007	48.872	0.147	0.147	0.000	0.000	0.000	0.000
118	A	270	SER	0	0.020	0.010	48.087	0.118	0.118	0.000	0.000	0.000	0.000
119	A	271	MET	0	-0.015	0.009	46.247	0.161	0.161	0.000	0.000	0.000	0.000
120	A	272	ALA	0	0.029	-0.003	44.725	0.170	0.170	0.000	0.000	0.000	0.000
121	A	273	ILE	0	-0.056	-0.049	43.447	0.182	0.182	0.000	0.000	0.000	0.000
122	A	274	GLY	0	-0.003	0.010	43.011	0.144	0.144	0.000	0.000	0.000	0.000
123	A	275	GLU	-1	-0.833	-0.918	40.515	8.183	8.183	0.000	0.000	0.000	0.000
124	A	276	ILE	0	-0.055	-0.029	38.631	0.234	0.234	0.000	0.000	0.000	0.000
125	A	277	SER	0	-0.048	-0.003	37.976	0.212	0.212	0.000	0.000	0.000	0.000
126	A	278	ASN	0	-0.072	-0.026	37.264	0.111	0.111	0.000	0.000	0.000	0.000
127	A	279	SER	0	0.020	0.014	34.882	0.143	0.143	0.000	0.000	0.000	0.000
128	A	280	ASN	0	-0.046	-0.036	29.603	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	281	ILE	0	0.020	0.023	30.332	0.385	0.385	0.000	0.000	0.000	0.000
130	A	282	ASN	0	-0.064	-0.032	28.296	-0.477	-0.477	0.000	0.000	0.000	0.000
131	A	283	ILE	0	0.013	-0.011	31.810	0.011	0.011	0.000	0.000	0.000	0.000
132	A	284	PHE	0	-0.078	-0.054	28.221	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	285	ASP	-1	-0.806	-0.923	32.526	8.765	8.765	0.000	0.000	0.000	0.000
134	A	286	LYS	1	0.829	0.933	32.205	-10.050	-10.050	0.000	0.000	0.000	0.000
135	A	287	ALA	0	0.083	0.037	34.363	0.206	0.206	0.000	0.000	0.000	0.000
136	A	288	GLY	0	0.049	0.041	34.123	0.060	0.060	0.000	0.000	0.000	0.000
137	A	289	GLN	0	-0.014	-0.014	29.179	0.569	0.569	0.000	0.000	0.000	0.000
138	A	290	SER	0	0.111	0.084	26.554	0.191	0.191	0.000	0.000	0.000	0.000
139	A	291	VAL	0	0.084	0.016	21.338	0.037	0.037	0.000	0.000	0.000	0.000
140	A	292	ASN	0	-0.017	0.002	21.665	0.236	0.236	0.000	0.000	0.000	0.000
141	A	293	TYR	0	0.002	-0.009	23.065	0.235	0.235	0.000	0.000	0.000	0.000
142	A	294	ILE	0	0.047	0.013	23.442	0.062	0.062	0.000	0.000	0.000	0.000
143	A	295	TRP	0	0.043	0.024	14.425	-0.487	-0.487	0.000	0.000	0.000	0.000
144	A	296	SER	0	-0.068	-0.031	20.688	0.438	0.438	0.000	0.000	0.000	0.000
145	A	297	LYS	1	0.900	0.958	22.526	-11.277	-11.277	0.000	0.000	0.000	0.000
146	A	298	THR	0	0.073	0.046	19.818	-0.286	-0.286	0.000	0.000	0.000	0.000
147	A	299	ARG	1	0.977	1.005	15.891	-18.741	-18.741	0.000	0.000	0.000	0.000
148	A	300	GLN	0	-0.065	-0.025	19.928	-0.439	-0.439	0.000	0.000	0.000	0.000
149	A	301	THR	0	0.008	-0.001	23.172	-0.514	-0.514	0.000	0.000	0.000	0.000
150	A	302	LYS	1	0.904	0.940	15.310	-20.448	-20.448	0.000	0.000	0.000	0.000
151	A	303	ARG	1	0.929	0.969	20.455	-14.012	-14.012	0.000	0.000	0.000	0.000
152	A	304	LYS	1	0.832	0.913	21.224	-11.932	-11.932	0.000	0.000	0.000	0.000
153	A	305	ASN	0	-0.033	-0.021	23.020	-0.957	-0.957	0.000	0.000	0.000	0.000
154	A	306	PRO	0	0.043	0.014	21.411	0.526	0.526	0.000	0.000	0.000	0.000
155	A	307	GLY	0	0.020	0.028	20.008	0.696	0.696	0.000	0.000	0.000	0.000
156	A	308	LYS	1	0.744	0.877	21.089	-11.688	-11.688	0.000	0.000	0.000	0.000
157	A	309	ARG	1	0.840	0.888	20.452	-12.518	-12.518	0.000	0.000	0.000	0.000
158	A	310	VAL	0	-0.010	-0.005	20.878	-0.668	-0.668	0.000	0.000	0.000	0.000
159	A	311	ILE	0	0.006	0.003	22.014	0.508	0.508	0.000	0.000	0.000	0.000
160	A	312	VAL	0	-0.037	-0.027	22.261	-0.528	-0.528	0.000	0.000	0.000	0.000
161	A	313	MET	0	0.013	0.018	25.038	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	314	ILE	0	0.000	-0.015	25.206	-0.116	-0.116	0.000	0.000	0.000	0.000
163	A	315	ASP	-1	-0.943	-0.969	29.497	8.877	8.877	0.000	0.000	0.000	0.000
164	A	316	TYR	0	-0.038	-0.040	32.523	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	317	LEU	0	0.033	0.022	26.973	0.014	0.014	0.000	0.000	0.000	0.000
166	A	318	GLN	0	-0.030	-0.032	30.550	0.041	0.041	0.000	0.000	0.000	0.000
167	A	319	LEU	0	0.022	0.020	33.024	-0.225	-0.225	0.000	0.000	0.000	0.000
168	A	320	LEU	0	-0.052	-0.012	26.929	0.027	0.027	0.000	0.000	0.000	0.000
169	A	321	GLU	-1	-0.945	-0.991	29.969	10.019	10.019	0.000	0.000	0.000	0.000
170	A	322	PRO	0	-0.011	-0.006	28.425	0.471	0.471	0.000	0.000	0.000	0.000
171	A	323	ALA	0	-0.040	-0.024	25.002	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	324	LYS	1	0.944	0.971	25.792	-11.966	-11.966	0.000	0.000	0.000	0.000
173	A	325	ALA	0	0.038	0.011	29.508	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	326	ASN	0	0.011	-0.004	33.120	-0.240	-0.240	0.000	0.000	0.000	0.000
175	A	327	ASP	-1	-0.875	-0.919	29.307	10.490	10.490	0.000	0.000	0.000	0.000
176	A	328	SER	0	0.018	0.023	32.616	-0.229	-0.229	0.000	0.000	0.000	0.000
177	A	329	ARG	1	0.938	0.949	32.656	-9.061	-9.061	0.000	0.000	0.000	0.000
178	A	330	THR	0	0.038	0.013	31.153	0.122	0.122	0.000	0.000	0.000	0.000
179	A	331	ASN	0	-0.032	-0.021	28.894	0.373	0.373	0.000	0.000	0.000	0.000
180	A	332	GLN	0	-0.011	0.000	27.766	0.481	0.481	0.000	0.000	0.000	0.000
181	A	333	ILE	0	0.015	0.014	27.897	0.389	0.389	0.000	0.000	0.000	0.000
182	A	334	SER	0	-0.005	-0.016	25.903	0.404	0.404	0.000	0.000	0.000	0.000
183	A	335	GLN	0	-0.067	-0.048	22.993	0.014	0.014	0.000	0.000	0.000	0.000
184	A	336	ILE	0	-0.025	-0.010	22.974	0.657	0.657	0.000	0.000	0.000	0.000
185	A	337	SER	0	-0.014	-0.039	23.518	0.301	0.301	0.000	0.000	0.000	0.000
186	A	338	ARG	1	0.942	0.964	19.518	-13.161	-13.161	0.000	0.000	0.000	0.000
187	A	339	ASP	-1	-0.831	-0.898	18.749	16.831	16.831	0.000	0.000	0.000	0.000
188	A	340	LEU	0	-0.018	-0.006	18.930	0.735	0.735	0.000	0.000	0.000	0.000
189	A	341	LYS	1	0.850	0.935	16.528	-17.288	-17.288	0.000	0.000	0.000	0.000
190	A	342	LYS	1	0.880	0.930	13.826	-18.092	-18.092	0.000	0.000	0.000	0.000
191	A	343	MET	0	-0.004	0.012	14.513	1.249	1.249	0.000	0.000	0.000	0.000
192	A	344	ALA	0	0.002	0.007	16.243	0.620	0.620	0.000	0.000	0.000	0.000
193	A	345	ARG	1	0.931	0.960	9.223	-28.446	-28.446	0.000	0.000	0.000	0.000
194	A	346	GLU	-1	-0.933	-0.976	10.529	28.050	28.050	0.000	0.000	0.000	0.000
195	A	347	LEU	0	-0.067	-0.034	11.968	0.824	0.824	0.000	0.000	0.000	0.000
196	A	348	ASP	-1	-0.788	-0.869	12.930	21.195	21.195	0.000	0.000	0.000	0.000
197	A	349	VAL	0	-0.060	-0.029	14.920	-1.074	-1.074	0.000	0.000	0.000	0.000
198	A	350	VAL	0	0.062	0.046	18.666	0.247	0.247	0.000	0.000	0.000	0.000
199	A	351	VAL	0	-0.050	-0.015	20.392	-0.448	-0.448	0.000	0.000	0.000	0.000
200	A	352	ILE	0	0.052	0.021	22.897	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	353	ALA	0	-0.028	-0.003	26.509	-0.280	-0.280	0.000	0.000	0.000	0.000
202	A	354	LEU	0	0.027	0.022	28.229	-0.163	-0.163	0.000	0.000	0.000	0.000
203	A	355	SER	0	0.041	0.026	31.241	0.176	0.176	0.000	0.000	0.000	0.000
204	A	356	GLN	0	-0.050	-0.016	33.194	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	357	LEU	0	0.047	0.023	35.477	0.181	0.181	0.000	0.000	0.000	0.000
206	A	358	SER	0	0.113	0.062	38.023	-0.297	-0.297	0.000	0.000	0.000	0.000
207	A	359	ARG	1	0.938	0.949	40.408	-6.833	-6.833	0.000	0.000	0.000	0.000
208	A	360	GLN	0	0.001	-0.004	42.986	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	361	VAL	0	-0.002	0.010	40.944	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	362	GLU	-1	-0.785	-0.854	43.824	6.962	6.962	0.000	0.000	0.000	0.000
211	A	363	GLN	0	-0.080	-0.025	47.291	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	364	ARG	1	0.856	0.923	41.430	-7.559	-7.559	0.000	0.000	0.000	0.000
213	A	365	GLN	0	0.015	0.008	48.427	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	366	ASP	-1	-0.789	-0.894	46.173	7.028	7.028	0.000	0.000	0.000	0.000
215	A	367	LYS	1	0.796	0.903	45.529	-6.341	-6.341	0.000	0.000	0.000	0.000
216	A	368	ARG	1	0.916	0.946	41.847	-7.004	-7.004	0.000	0.000	0.000	0.000
217	A	369	PRO	0	-0.093	-0.034	38.054	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	370	MET	0	0.025	0.006	37.367	0.059	0.059	0.000	0.000	0.000	0.000
219	A	371	LEU	0	0.047	0.021	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	372	SER	0	0.052	0.025	34.041	0.138	0.138	0.000	0.000	0.000	0.000
221	A	373	ASP	-1	-0.837	-0.911	36.342	7.949	7.949	0.000	0.000	0.000	0.000
222	A	374	LEU	0	-0.045	-0.019	30.796	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	375	ARG	1	1.018	0.997	33.481	-8.195	-8.195	0.000	0.000	0.000	0.000
224	A	376	GLU	-1	-0.972	-0.997	34.482	8.623	8.623	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.027	-0.015	30.264	0.137	0.137	0.000	0.000	0.000	0.000
226	A	378	GLY	0	0.022	0.012	29.849	0.279	0.279	0.000	0.000	0.000	0.000
227	A	379	GLN	0	-0.032	-0.019	22.422	-0.177	-0.177	0.000	0.000	0.000	0.000
228	A	380	LEU	0	0.009	0.005	25.483	0.365	0.365	0.000	0.000	0.000	0.000
229	A	381	GLU	-1	-0.870	-0.935	26.294	10.728	10.728	0.000	0.000	0.000	0.000
230	A	382	GLN	0	-0.006	0.015	23.795	0.617	0.617	0.000	0.000	0.000	0.000
231	A	383	ASP	-1	-0.756	-0.859	21.236	14.994	14.994	0.000	0.000	0.000	0.000
232	A	384	ALA	0	-0.005	0.011	21.176	0.738	0.738	0.000	0.000	0.000	0.000
233	A	385	ASP	-1	-0.806	-0.877	20.022	16.467	16.467	0.000	0.000	0.000	0.000
234	A	386	ILE	0	0.054	0.034	23.004	-0.251	-0.251	0.000	0.000	0.000	0.000
235	A	387	ILE	0	-0.022	0.000	26.402	0.093	0.093	0.000	0.000	0.000	0.000
236	A	388	GLU	-1	-0.762	-0.883	29.516	10.304	10.304	0.000	0.000	0.000	0.000
237	A	389	PHE	0	-0.015	-0.024	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	390	LEU	0	-0.001	0.010	35.833	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	391	TYR	0	-0.089	-0.079	38.843	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	392	ARG	1	0.843	0.891	42.357	-6.748	-6.748	0.000	0.000	0.000	0.000
241	A	393	ASP	-1	-0.730	-0.863	45.525	6.530	6.530	0.000	0.000	0.000	0.000
242	A	394	ASP	-1	-0.743	-0.833	48.338	6.438	6.438	0.000	0.000	0.000	0.000
243	A	395	TYR	0	-0.069	-0.040	47.806	-0.158	-0.158	0.000	0.000	0.000	0.000
244	A	396	TYR	0	-0.061	-0.061	45.442	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	397	ASP	-1	-0.857	-0.919	51.059	5.783	5.783	0.000	0.000	0.000	0.000
246	A	398	LYS	1	0.799	0.877	53.064	-5.998	-5.998	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.953	-0.969	56.120	5.412	5.412	0.000	0.000	0.000	0.000
248	A	400	SER	0	0.022	0.031	51.664	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	401	GLU	-1	-0.945	-0.974	53.745	5.837	5.837	0.000	0.000	0.000	0.000
250	A	402	SER	0	-0.042	-0.025	48.887	0.091	0.091	0.000	0.000	0.000	0.000
251	A	403	LYS	1	0.965	0.975	49.933	-5.680	-5.680	0.000	0.000	0.000	0.000
252	A	404	ASN	0	-0.032	-0.024	49.511	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	405	ILE	0	0.022	0.029	45.287	0.129	0.129	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.067	-0.037	40.781	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	407	GLU	-1	-0.860	-0.929	41.298	7.572	7.572	0.000	0.000	0.000	0.000
256	A	408	VAL	0	0.018	-0.014	34.849	0.066	0.066	0.000	0.000	0.000	0.000
257	A	409	ILE	0	-0.002	-0.002	36.420	0.041	0.041	0.000	0.000	0.000	0.000
258	A	410	ILE	0	-0.002	0.014	30.573	0.206	0.206	0.000	0.000	0.000	0.000
259	A	411	ALA	0	-0.003	-0.003	32.663	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.807	0.875	23.936	-12.811	-12.811	0.000	0.000	0.000	0.000
261	A	413	HIS	0	-0.017	-0.033	25.711	0.549	0.549	0.000	0.000	0.000	0.000
262	A	414	ARG	1	0.763	0.865	19.923	-15.131	-15.131	0.000	0.000	0.000	0.000
263	A	415	ASP	-1	-0.941	-0.967	21.289	15.219	15.219	0.000	0.000	0.000	0.000
264	A	416	GLY	0	0.080	0.054	23.680	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	417	PRO	0	-0.018	0.011	27.408	-0.109	-0.109	0.000	0.000	0.000	0.000
266	A	418	VAL	0	-0.001	0.004	30.875	0.156	0.156	0.000	0.000	0.000	0.000
267	A	419	GLY	0	0.023	0.001	32.827	-0.196	-0.196	0.000	0.000	0.000	0.000
268	A	420	THR	0	-0.018	-0.017	35.767	0.253	0.253	0.000	0.000	0.000	0.000
269	A	421	VAL	0	0.054	0.028	35.951	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	422	SER	0	-0.008	0.008	38.874	0.010	0.010	0.000	0.000	0.000	0.000
271	A	423	LEU	0	-0.007	-0.002	38.206	0.060	0.060	0.000	0.000	0.000	0.000
272	A	424	ALA	0	0.059	0.040	42.792	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	425	PHE	0	-0.036	-0.014	43.708	0.120	0.120	0.000	0.000	0.000	0.000
274	A	426	ILE	0	0.004	-0.011	45.815	-0.201	-0.201	0.000	0.000	0.000	0.000
275	A	427	LYN	0	0.002	-0.021	47.284	0.114	0.114	0.000	0.000	0.000	0.000
276	A	428	GLU	-1	-0.886	-0.929	48.026	6.214	6.214	0.000	0.000	0.000	0.000
277	A	429	TYR	0	-0.061	-0.044	47.338	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	430	GLY	0	-0.026	-0.001	44.239	0.154	0.154	0.000	0.000	0.000	0.000
279	A	431	ASN	0	0.044	0.022	42.605	0.393	0.393	0.000	0.000	0.000	0.000
280	A	432	PHE	0	0.012	0.008	40.553	-0.096	-0.096	0.000	0.000	0.000	0.000
281	A	433	VAL	0	-0.019	-0.010	42.257	0.101	0.101	0.000	0.000	0.000	0.000
282	A	434	ASN	0	0.003	-0.004	38.536	0.090	0.090	0.000	0.000	0.000	0.000
283	A	435	LEU	0	0.011	0.007	42.083	-0.194	-0.194	0.000	0.000	0.000	0.000
284	A	436	GLU	-1	-1.017	-1.019	41.706	6.975	6.975	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:153:ASP)