FMO DATABASE

FMODB ID: 49LLN

Calculation Name: 3M66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M66

Chain ID: A

ChEMBL ID:

UniProt ID: Q96E29

Base Structure: X-ray

Registration Date: 2023-06-22

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3576152.016412
FMO2-HF: Nuclear repulsion	3466851.881486
FMO2-HF: Total energy	-109300.134926
FMO2-MP2: Total energy	-109622.514043

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:148:ASP)

Summations of interaction energy for fragment #1(A:148: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.
-61.934	-58.397	0.133	-1.453	-2.218	0.006

Interaction energy analysis for fragmet #1(A:148:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.959

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	150	VAL	0	-0.009	-0.022	3.650	-12.610	-10.183	0.002	-1.147	-1.282	0.006
4	A	151	ASP	-1	-0.880	-0.932	2.884	32.593	33.406	0.132	-0.194	-0.751	0.000
5	A	152	HIS	0	-0.042	-0.001	4.124	-3.700	-3.403	-0.001	-0.112	-0.185	0.000
6	A	153	SER	0	0.035	0.010	5.871	-4.086	-4.086	0.000	0.000	0.000	0.000
7	A	154	GLU	-1	-0.926	-0.960	8.596	20.284	20.284	0.000	0.000	0.000	0.000
8	A	155	THR	0	-0.024	-0.011	8.961	-3.246	-3.246	0.000	0.000	0.000	0.000
9	A	156	LEU	0	0.003	0.005	9.472	-2.156	-2.156	0.000	0.000	0.000	0.000
10	A	157	GLN	0	0.027	0.002	11.248	-2.349	-2.349	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.955	0.984	13.970	-19.259	-19.259	0.000	0.000	0.000	0.000
12	A	159	LEU	0	-0.024	-0.012	12.132	-1.354	-1.354	0.000	0.000	0.000	0.000
13	A	160	VAL	0	0.011	-0.004	14.914	-1.094	-1.094	0.000	0.000	0.000	0.000
14	A	161	LEU	0	-0.017	-0.003	17.288	-1.071	-1.071	0.000	0.000	0.000	0.000
15	A	162	LEU	0	-0.059	-0.020	18.264	-0.876	-0.876	0.000	0.000	0.000	0.000
16	A	163	GLY	0	-0.019	-0.005	20.448	-0.681	-0.681	0.000	0.000	0.000	0.000
17	A	164	VAL	0	-0.072	-0.035	16.656	-0.460	-0.460	0.000	0.000	0.000	0.000
18	A	165	ASP	-1	-0.809	-0.888	18.518	15.493	15.493	0.000	0.000	0.000	0.000
19	A	166	LEU	0	0.057	0.009	12.755	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	167	SER	0	0.014	0.013	16.153	0.156	0.156	0.000	0.000	0.000	0.000
21	A	168	LYS	1	0.776	0.871	18.236	-14.041	-14.041	0.000	0.000	0.000	0.000
22	A	169	ILE	0	0.002	0.005	14.823	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	170	GLU	-1	-0.842	-0.936	13.271	22.739	22.739	0.000	0.000	0.000	0.000
24	A	171	LYS	1	0.845	0.934	15.708	-15.016	-15.016	0.000	0.000	0.000	0.000
25	A	172	HIS	1	0.818	0.921	17.370	-16.262	-16.262	0.000	0.000	0.000	0.000
26	A	173	PRO	0	0.099	0.049	14.421	0.611	0.611	0.000	0.000	0.000	0.000
27	A	174	GLU	-1	-0.871	-0.922	13.034	23.306	23.306	0.000	0.000	0.000	0.000
28	A	175	ALA	0	-0.006	-0.001	13.195	1.071	1.071	0.000	0.000	0.000	0.000
29	A	176	ALA	0	-0.018	-0.011	12.317	0.789	0.789	0.000	0.000	0.000	0.000
30	A	177	ASN	0	0.022	0.000	8.577	5.655	5.655	0.000	0.000	0.000	0.000
31	A	178	LEU	0	0.036	0.020	8.545	3.340	3.340	0.000	0.000	0.000	0.000
32	A	179	LEU	0	-0.014	-0.009	9.459	1.079	1.079	0.000	0.000	0.000	0.000
33	A	180	LEU	0	-0.023	-0.019	6.028	-0.401	-0.401	0.000	0.000	0.000	0.000
34	A	181	ARG	1	0.848	0.920	4.974	-40.773	-40.773	0.000	0.000	0.000	0.000
35	A	182	LEU	0	-0.058	-0.008	6.228	-2.247	-2.247	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.803	-0.915	8.352	24.588	24.588	0.000	0.000	0.000	0.000
37	A	184	PHE	0	0.001	-0.026	9.706	-2.106	-2.106	0.000	0.000	0.000	0.000
38	A	185	GLU	-1	-0.903	-0.959	12.937	14.303	14.303	0.000	0.000	0.000	0.000
39	A	186	LYS	1	0.845	0.908	11.420	-22.734	-22.734	0.000	0.000	0.000	0.000
40	A	187	ASP	-1	-0.810	-0.887	10.951	21.985	21.985	0.000	0.000	0.000	0.000
41	A	188	ILE	0	-0.021	0.000	11.910	-1.012	-1.012	0.000	0.000	0.000	0.000
42	A	189	LYS	1	0.943	0.973	15.466	-15.045	-15.045	0.000	0.000	0.000	0.000
43	A	190	GLN	0	-0.008	-0.007	17.834	-1.311	-1.311	0.000	0.000	0.000	0.000
44	A	191	MET	0	0.027	0.027	18.765	-0.958	-0.958	0.000	0.000	0.000	0.000
45	A	192	LEU	0	-0.024	-0.019	18.073	-0.739	-0.739	0.000	0.000	0.000	0.000
46	A	193	LEU	0	-0.014	-0.010	21.522	-0.626	-0.626	0.000	0.000	0.000	0.000
47	A	194	PHE	0	0.024	0.021	23.819	-0.593	-0.593	0.000	0.000	0.000	0.000
48	A	195	LEU	0	-0.021	-0.014	22.318	-0.476	-0.476	0.000	0.000	0.000	0.000
49	A	196	LYS	1	0.903	0.937	25.712	-11.109	-11.109	0.000	0.000	0.000	0.000
50	A	197	ASP	-1	-0.953	-0.961	27.660	9.272	9.272	0.000	0.000	0.000	0.000
51	A	198	VAL	0	-0.108	-0.049	28.583	-0.396	-0.396	0.000	0.000	0.000	0.000
52	A	199	GLY	0	-0.007	-0.012	30.418	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	200	ILE	0	-0.122	-0.050	26.145	-0.155	-0.155	0.000	0.000	0.000	0.000
54	A	201	GLU	-1	-0.886	-0.958	27.964	9.477	9.477	0.000	0.000	0.000	0.000
55	A	202	ASP	-1	-0.779	-0.894	25.676	11.575	11.575	0.000	0.000	0.000	0.000
56	A	203	ASN	0	-0.029	-0.020	25.375	0.400	0.400	0.000	0.000	0.000	0.000
57	A	204	GLN	0	-0.041	-0.019	27.491	0.004	0.004	0.000	0.000	0.000	0.000
58	A	205	LEU	0	0.027	0.014	21.986	0.158	0.158	0.000	0.000	0.000	0.000
59	A	206	GLY	0	0.068	0.058	21.453	0.415	0.415	0.000	0.000	0.000	0.000
60	A	207	ALA	0	0.003	-0.005	22.367	0.294	0.294	0.000	0.000	0.000	0.000
61	A	208	PHE	0	-0.023	-0.012	22.974	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	209	LEU	0	0.020	0.000	18.293	0.013	0.013	0.000	0.000	0.000	0.000
63	A	210	THR	0	-0.007	0.013	20.011	0.685	0.685	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.860	0.941	21.344	-11.297	-11.297	0.000	0.000	0.000	0.000
65	A	212	ASN	0	-0.046	-0.056	22.902	0.394	0.394	0.000	0.000	0.000	0.000
66	A	213	HIS	0	0.050	0.009	18.456	0.748	0.748	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.010	0.003	18.124	0.746	0.746	0.000	0.000	0.000	0.000
68	A	215	ILE	0	-0.011	0.002	19.173	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	216	PHE	0	0.031	-0.006	15.458	-0.286	-0.286	0.000	0.000	0.000	0.000
70	A	217	SER	0	-0.022	-0.001	17.170	0.710	0.710	0.000	0.000	0.000	0.000
71	A	218	GLU	-1	-0.916	-0.940	18.649	11.905	11.905	0.000	0.000	0.000	0.000
72	A	219	ASP	-1	-0.836	-0.923	21.064	12.640	12.640	0.000	0.000	0.000	0.000
73	A	220	LEU	0	0.070	0.012	21.982	-0.550	-0.550	0.000	0.000	0.000	0.000
74	A	221	GLU	-1	-0.815	-0.905	23.944	10.407	10.407	0.000	0.000	0.000	0.000
75	A	222	ASN	0	-0.003	0.001	26.440	-0.799	-0.799	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.044	-0.017	23.305	-0.486	-0.486	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.874	0.930	27.160	-11.209	-11.209	0.000	0.000	0.000	0.000
78	A	225	THR	0	-0.005	0.001	29.945	-0.482	-0.482	0.000	0.000	0.000	0.000
79	A	226	ARG	1	0.778	0.884	26.897	-11.325	-11.325	0.000	0.000	0.000	0.000
80	A	227	VAL	0	0.025	0.015	30.786	-0.301	-0.301	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.018	0.016	33.434	-0.309	-0.309	0.000	0.000	0.000	0.000
82	A	229	TYR	0	-0.026	-0.042	35.680	-0.267	-0.267	0.000	0.000	0.000	0.000
83	A	230	LEU	0	0.006	0.005	34.438	-0.300	-0.300	0.000	0.000	0.000	0.000
84	A	231	HIS	0	-0.028	-0.033	36.509	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	232	SER	0	-0.065	-0.030	39.691	-0.266	-0.266	0.000	0.000	0.000	0.000
86	A	233	LYS	1	0.891	0.956	41.207	-7.364	-7.364	0.000	0.000	0.000	0.000
87	A	234	ASN	0	-0.061	-0.039	43.059	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	235	PHE	0	-0.049	-0.009	39.555	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	236	SER	0	0.029	0.019	40.458	0.144	0.144	0.000	0.000	0.000	0.000
90	A	237	LYS	1	1.048	1.000	36.925	-8.040	-8.040	0.000	0.000	0.000	0.000
91	A	238	ALA	0	0.040	0.030	36.923	0.196	0.196	0.000	0.000	0.000	0.000
92	A	239	ASP	-1	-0.860	-0.935	37.955	7.561	7.561	0.000	0.000	0.000	0.000
93	A	240	VAL	0	0.013	-0.007	33.509	0.145	0.145	0.000	0.000	0.000	0.000
94	A	241	ALA	0	0.087	0.065	33.128	0.249	0.249	0.000	0.000	0.000	0.000
95	A	242	GLN	0	-0.100	-0.048	33.190	0.232	0.232	0.000	0.000	0.000	0.000
96	A	243	MET	0	-0.082	-0.063	34.665	0.110	0.110	0.000	0.000	0.000	0.000
97	A	244	VAL	0	0.050	0.027	28.761	0.151	0.151	0.000	0.000	0.000	0.000
98	A	245	ARG	1	1.013	1.015	29.821	-8.902	-8.902	0.000	0.000	0.000	0.000
99	A	246	LYS	1	0.845	0.917	30.516	-8.186	-8.186	0.000	0.000	0.000	0.000
100	A	247	ALA	0	-0.056	-0.020	31.659	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	248	PRO	0	0.047	0.025	26.303	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	249	PHE	0	-0.014	-0.004	24.040	0.133	0.133	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.003	0.000	27.991	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	251	LEU	0	0.018	0.004	27.631	-0.209	-0.209	0.000	0.000	0.000	0.000
105	A	252	ASN	0	0.082	0.054	23.741	0.015	0.015	0.000	0.000	0.000	0.000
106	A	253	PHE	0	-0.113	-0.039	27.400	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	254	SER	0	0.062	0.020	30.913	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	255	VAL	0	0.097	0.035	32.341	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	256	GLU	-1	-0.905	-0.941	35.373	8.115	8.115	0.000	0.000	0.000	0.000
110	A	257	ARG	1	0.952	0.969	30.561	-9.952	-9.952	0.000	0.000	0.000	0.000
111	A	258	LEU	0	-0.033	-0.016	33.243	-0.182	-0.182	0.000	0.000	0.000	0.000
112	A	259	ASP	-1	-0.821	-0.875	36.954	7.270	7.270	0.000	0.000	0.000	0.000
113	A	260	ASN	0	0.026	0.005	39.754	-0.328	-0.328	0.000	0.000	0.000	0.000
114	A	261	ARG	1	0.783	0.880	35.853	-8.968	-8.968	0.000	0.000	0.000	0.000
115	A	262	LEU	0	0.009	-0.001	40.003	-0.175	-0.175	0.000	0.000	0.000	0.000
116	A	263	GLY	0	0.019	0.014	42.372	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	264	PHE	0	-0.007	-0.007	43.055	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	265	PHE	0	0.000	-0.017	40.407	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	266	GLN	0	-0.066	-0.051	45.610	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	267	LYS	1	0.958	0.973	48.236	-6.381	-6.381	0.000	0.000	0.000	0.000
121	A	268	GLU	-1	-0.927	-0.957	47.477	6.429	6.429	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.033	-0.029	46.640	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	270	GLU	-1	-0.925	-0.938	50.689	5.627	5.627	0.000	0.000	0.000	0.000
124	A	271	LEU	0	-0.044	-0.007	48.926	-0.116	-0.116	0.000	0.000	0.000	0.000
125	A	272	SER	0	0.043	0.030	52.231	0.017	0.017	0.000	0.000	0.000	0.000
126	A	273	VAL	0	0.124	0.053	48.802	0.114	0.114	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.856	0.920	48.454	-6.260	-6.260	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.978	0.981	48.397	-5.720	-5.720	0.000	0.000	0.000	0.000
129	A	276	THR	0	0.051	0.029	45.417	0.095	0.095	0.000	0.000	0.000	0.000
130	A	277	ARG	1	0.955	0.986	43.929	-6.656	-6.656	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.835	-0.911	43.721	6.717	6.717	0.000	0.000	0.000	0.000
132	A	279	LEU	0	-0.037	-0.013	44.226	0.122	0.122	0.000	0.000	0.000	0.000
133	A	280	VAL	0	-0.016	-0.015	39.902	0.150	0.150	0.000	0.000	0.000	0.000
134	A	281	VAL	0	0.073	0.046	39.562	0.249	0.249	0.000	0.000	0.000	0.000
135	A	282	ARG	1	0.938	0.986	39.972	-6.723	-6.723	0.000	0.000	0.000	0.000
136	A	283	LEU	0	-0.105	-0.062	38.491	0.143	0.143	0.000	0.000	0.000	0.000
137	A	284	PRO	0	0.092	0.053	35.287	0.015	0.015	0.000	0.000	0.000	0.000
138	A	285	ARG	1	0.930	0.954	34.487	-8.356	-8.356	0.000	0.000	0.000	0.000
139	A	286	LEU	0	-0.072	-0.026	35.600	0.074	0.074	0.000	0.000	0.000	0.000
140	A	287	LEU	0	0.044	0.015	36.123	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	288	THR	0	-0.002	0.014	31.530	0.075	0.075	0.000	0.000	0.000	0.000
142	A	289	GLY	0	-0.024	0.011	32.996	0.265	0.265	0.000	0.000	0.000	0.000
143	A	290	SER	0	0.044	0.018	35.184	-0.133	-0.133	0.000	0.000	0.000	0.000
144	A	291	LEU	0	0.028	0.003	37.033	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.962	-0.977	39.570	7.837	7.837	0.000	0.000	0.000	0.000
146	A	293	PRO	0	0.040	0.024	39.699	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	294	VAL	0	-0.011	0.001	42.048	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	295	LYS	1	0.962	0.990	43.093	-7.490	-7.490	0.000	0.000	0.000	0.000
149	A	296	GLU	-1	-0.944	-0.975	43.993	7.135	7.135	0.000	0.000	0.000	0.000
150	A	297	ASN	0	-0.032	-0.037	45.305	-0.211	-0.211	0.000	0.000	0.000	0.000
151	A	298	MET	0	-0.009	0.010	48.367	-0.139	-0.139	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.929	0.964	50.176	-6.505	-6.505	0.000	0.000	0.000	0.000
153	A	300	VAL	0	0.036	0.031	49.742	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	301	TYR	0	-0.003	-0.025	48.471	-0.148	-0.148	0.000	0.000	0.000	0.000
155	A	302	ARG	1	0.979	0.986	54.165	-5.754	-5.754	0.000	0.000	0.000	0.000
156	A	303	LEU	0	-0.075	-0.049	55.329	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	304	GLU	-1	-0.877	-0.925	53.253	6.064	6.064	0.000	0.000	0.000	0.000
158	A	305	LEU	0	-0.025	-0.011	53.493	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	306	GLY	0	0.024	0.046	57.558	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	307	PHE	0	-0.081	-0.030	56.164	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	308	LYS	1	0.987	0.971	59.062	-4.928	-4.928	0.000	0.000	0.000	0.000
162	A	309	HIS	0	0.051	0.011	53.750	0.050	0.050	0.000	0.000	0.000	0.000
163	A	310	ASN	0	0.033	0.006	56.701	0.138	0.138	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.875	-0.935	57.721	5.328	5.328	0.000	0.000	0.000	0.000
165	A	312	ILE	0	0.034	0.020	52.599	0.081	0.081	0.000	0.000	0.000	0.000
166	A	313	GLN	0	-0.005	-0.013	52.929	0.043	0.043	0.000	0.000	0.000	0.000
167	A	314	HIS	0	-0.018	-0.004	53.093	0.055	0.055	0.000	0.000	0.000	0.000
168	A	315	MET	0	-0.033	0.004	52.852	0.063	0.063	0.000	0.000	0.000	0.000
169	A	316	ILE	0	0.029	0.019	48.513	0.123	0.123	0.000	0.000	0.000	0.000
170	A	317	THR	0	-0.063	-0.038	48.271	0.128	0.128	0.000	0.000	0.000	0.000
171	A	318	ARG	1	0.888	0.958	48.938	-5.747	-5.747	0.000	0.000	0.000	0.000
172	A	319	ILE	0	-0.041	0.000	46.736	0.139	0.139	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.070	0.031	43.564	0.052	0.052	0.000	0.000	0.000	0.000
174	A	321	LYS	1	0.922	0.948	40.129	-7.756	-7.756	0.000	0.000	0.000	0.000
175	A	322	MET	0	0.034	0.029	43.642	0.075	0.075	0.000	0.000	0.000	0.000
176	A	323	LEU	0	0.039	0.027	44.155	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	324	THR	0	-0.058	-0.026	40.138	0.146	0.146	0.000	0.000	0.000	0.000
178	A	325	ALA	0	-0.015	0.022	41.968	0.161	0.161	0.000	0.000	0.000	0.000
179	A	326	ASN	0	0.056	0.017	42.334	-0.170	-0.170	0.000	0.000	0.000	0.000
180	A	327	LYS	1	1.027	1.014	44.163	-6.494	-6.494	0.000	0.000	0.000	0.000
181	A	328	MET	0	0.002	0.017	46.094	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	329	LYS	1	0.985	0.987	43.164	-7.494	-7.494	0.000	0.000	0.000	0.000
183	A	330	LEU	0	-0.015	0.003	47.632	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	331	THR	0	0.019	-0.001	50.191	-0.162	-0.162	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.898	-0.948	50.277	6.383	6.383	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.034	-0.019	51.118	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	334	PHE	0	-0.019	-0.022	53.692	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.858	-0.909	56.108	5.379	5.379	0.000	0.000	0.000	0.000
189	A	336	PHE	0	0.037	0.016	56.815	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	337	VAL	0	0.017	-0.014	56.426	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	338	HIS	0	-0.113	-0.072	59.362	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	339	ASN	0	-0.036	-0.033	60.896	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	340	VAL	0	-0.018	0.005	61.043	-0.076	-0.076	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.103	-0.043	60.158	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	342	SER	0	0.012	0.022	63.693	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	343	ILE	0	-0.013	0.003	61.355	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	344	PRO	0	0.044	0.025	63.175	0.068	0.068	0.000	0.000	0.000	0.000
198	A	345	HIS	1	0.917	0.920	59.905	-5.229	-5.229	0.000	0.000	0.000	0.000
199	A	346	HIS	0	0.050	0.021	61.193	0.096	0.096	0.000	0.000	0.000	0.000
200	A	347	ILE	0	-0.007	-0.005	62.032	0.035	0.035	0.000	0.000	0.000	0.000
201	A	348	ILE	0	0.041	0.019	56.963	0.081	0.081	0.000	0.000	0.000	0.000
202	A	349	VAL	0	-0.029	-0.026	57.399	0.109	0.109	0.000	0.000	0.000	0.000
203	A	350	LYS	1	0.940	0.965	57.292	-4.938	-4.938	0.000	0.000	0.000	0.000
204	A	351	PHE	0	-0.038	-0.003	56.527	0.028	0.028	0.000	0.000	0.000	0.000
205	A	352	PRO	0	0.069	0.034	52.164	0.053	0.053	0.000	0.000	0.000	0.000
206	A	353	GLN	0	0.068	0.009	50.757	0.160	0.160	0.000	0.000	0.000	0.000
207	A	354	VAL	0	0.035	0.039	51.121	0.111	0.111	0.000	0.000	0.000	0.000
208	A	355	PHE	0	-0.035	-0.029	49.725	0.050	0.050	0.000	0.000	0.000	0.000
209	A	356	ASN	0	-0.108	-0.055	45.333	0.285	0.285	0.000	0.000	0.000	0.000
210	A	357	THR	0	-0.003	0.002	47.209	0.092	0.092	0.000	0.000	0.000	0.000
211	A	358	ARG	1	0.911	0.948	43.252	-7.337	-7.337	0.000	0.000	0.000	0.000
212	A	359	LEU	0	0.086	0.035	48.502	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	360	PHE	0	0.021	0.010	47.646	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	361	LYS	1	0.986	1.017	51.217	-6.352	-6.352	0.000	0.000	0.000	0.000
215	A	362	VAL	0	-0.012	-0.009	53.155	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.935	0.963	54.368	-6.037	-6.037	0.000	0.000	0.000	0.000
217	A	364	GLU	-1	-0.888	-0.938	53.985	5.970	5.970	0.000	0.000	0.000	0.000
218	A	365	ARG	1	0.770	0.857	55.236	-5.921	-5.921	0.000	0.000	0.000	0.000
219	A	366	HIS	0	0.061	0.057	59.309	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	367	LEU	0	0.003	-0.005	59.562	-0.104	-0.104	0.000	0.000	0.000	0.000
221	A	368	PHE	0	0.051	0.038	61.776	-0.088	-0.088	0.000	0.000	0.000	0.000
222	A	369	LEU	0	0.014	-0.007	63.110	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	370	THR	0	-0.050	-0.031	65.202	-0.114	-0.114	0.000	0.000	0.000	0.000
224	A	371	TYR	0	-0.058	-0.020	66.437	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	372	LEU	0	-0.018	-0.005	66.234	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	373	GLY	0	-0.013	0.017	69.631	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	374	ARG	1	0.905	0.941	68.044	-4.636	-4.636	0.000	0.000	0.000	0.000
228	A	375	ALA	0	-0.014	0.009	66.230	0.048	0.048	0.000	0.000	0.000	0.000
229	A	376	GLN	0	0.006	0.022	67.266	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	377	TYR	0	0.034	-0.040	63.489	0.044	0.044	0.000	0.000	0.000	0.000
231	A	378	ASP	-1	-0.824	-0.910	66.514	4.604	4.604	0.000	0.000	0.000	0.000
232	A	379	PRO	0	-0.042	-0.033	67.178	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	380	ALA	0	-0.035	-0.010	69.440	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	381	LYS	1	0.856	0.924	72.279	-4.542	-4.542	0.000	0.000	0.000	0.000
235	A	382	PRO	0	0.035	0.015	72.352	0.060	0.060	0.000	0.000	0.000	0.000
236	A	383	ASN	0	-0.024	-0.028	70.972	0.040	0.040	0.000	0.000	0.000	0.000
237	A	384	TYR	0	0.003	0.031	64.368	0.087	0.087	0.000	0.000	0.000	0.000
238	A	385	ILE	0	-0.035	-0.015	62.666	0.047	0.047	0.000	0.000	0.000	0.000
239	A	386	SER	0	-0.040	-0.067	60.955	0.008	0.008	0.000	0.000	0.000	0.000
240	A	387	LEU	0	0.056	0.011	57.988	0.055	0.055	0.000	0.000	0.000	0.000
241	A	388	ASP	-1	-0.866	-0.895	56.399	5.588	5.588	0.000	0.000	0.000	0.000
242	A	389	LYS	1	0.978	0.997	56.661	-4.989	-4.989	0.000	0.000	0.000	0.000
243	A	390	LEU	0	0.022	0.016	57.907	0.077	0.077	0.000	0.000	0.000	0.000
244	A	391	VAL	0	-0.048	-0.018	53.136	0.063	0.063	0.000	0.000	0.000	0.000
245	A	392	SER	0	-0.070	-0.042	52.833	0.195	0.195	0.000	0.000	0.000	0.000
246	A	393	ILE	0	-0.056	0.019	53.398	0.088	0.088	0.000	0.000	0.000	0.000
247	A	394	PRO	0	0.043	0.020	53.035	0.027	0.027	0.000	0.000	0.000	0.000
248	A	395	ASP	-1	-0.780	-0.883	54.175	5.892	5.892	0.000	0.000	0.000	0.000
249	A	396	GLU	-1	-0.861	-0.935	55.187	5.813	5.813	0.000	0.000	0.000	0.000
250	A	397	ILE	0	0.027	0.018	57.430	-0.097	-0.097	0.000	0.000	0.000	0.000
251	A	398	PHE	0	-0.025	-0.050	58.677	-0.104	-0.104	0.000	0.000	0.000	0.000
252	A	399	CYS	0	-0.024	-0.001	59.799	-0.086	-0.086	0.000	0.000	0.000	0.000
253	A	400	GLU	-1	-0.839	-0.915	62.400	4.919	4.919	0.000	0.000	0.000	0.000
254	A	401	GLU	-1	-0.953	-0.981	62.992	4.926	4.926	0.000	0.000	0.000	0.000
255	A	402	ILE	0	-0.146	-0.087	61.462	-0.069	-0.069	0.000	0.000	0.000	0.000
256	A	403	ALA	0	-0.026	-0.021	63.831	-0.072	-0.072	0.000	0.000	0.000	0.000
257	A	404	LYS	1	0.825	0.935	65.686	-4.818	-4.818	0.000	0.000	0.000	0.000
258	A	405	ALA	0	0.012	0.004	65.614	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	406	SER	0	0.096	0.057	64.945	0.087	0.087	0.000	0.000	0.000	0.000
260	A	407	VAL	0	0.080	0.016	58.274	0.017	0.017	0.000	0.000	0.000	0.000
261	A	408	GLN	0	-0.005	0.007	60.923	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	409	ASP	-1	-0.896	-0.954	62.619	4.895	4.895	0.000	0.000	0.000	0.000
263	A	410	PHE	0	-0.039	-0.016	56.945	0.003	0.003	0.000	0.000	0.000	0.000
264	A	411	GLU	-1	-0.914	-0.976	57.275	5.708	5.708	0.000	0.000	0.000	0.000
265	A	412	LYS	1	0.903	0.946	59.732	-4.889	-4.889	0.000	0.000	0.000	0.000
266	A	413	PHE	0	0.034	0.013	61.397	0.001	0.001	0.000	0.000	0.000	0.000
267	A	414	LEU	0	0.018	0.011	56.164	0.011	0.011	0.000	0.000	0.000	0.000
268	A	415	LYS	1	0.878	0.943	57.106	-5.619	-5.619	0.000	0.000	0.000	0.000
269	A	416	THR	0	-0.085	-0.033	59.770	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	417	LEU	0	-0.052	-0.010	57.883	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:ASP)