FMO DATABASE

FMODB ID: Z6V8N

Calculation Name: 2BE1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BE1

Chain ID: A

ChEMBL ID:

UniProt ID: P32361

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	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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4367277.736786
FMO2-HF: Nuclear repulsion	4248646.148107
FMO2-HF: Total energy	-118631.588679
FMO2-MP2: Total energy	-118981.271434

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:111:ASN)

Summations of interaction energy for fragment #1(A:111:ASN)

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.
-30.599	-23.625	17.239	-10.528	-13.688	-0.067

Interaction energy analysis for fragmet #1(A:111:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.016

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	113	SER	0	-0.045	-0.036	3.828	-2.252	-0.452	-0.015	-0.924	-0.861	0.002
4	A	114	LEU	0	0.035	0.026	4.864	0.009	0.193	-0.001	-0.007	-0.176	0.000
5	A	115	ASN	0	-0.029	-0.005	6.081	0.309	0.309	0.000	0.000	0.000	0.000
6	A	116	GLU	-1	-0.920	-0.972	4.283	0.243	0.414	-0.001	-0.023	-0.146	0.000
7	A	117	LEU	0	0.063	0.022	2.487	-2.143	-0.906	0.799	-0.702	-1.335	-0.007
8	A	118	SER	0	-0.059	-0.016	6.137	0.049	0.049	0.000	0.000	0.000	0.000
9	A	119	LEU	0	-0.010	0.014	9.374	0.085	0.085	0.000	0.000	0.000	0.000
10	A	120	SER	0	0.019	0.004	11.566	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	121	ASP	-1	-0.815	-0.915	13.345	0.105	0.105	0.000	0.000	0.000	0.000
12	A	122	ILE	0	-0.087	-0.041	14.762	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	123	LEU	0	-0.005	-0.002	15.176	0.002	0.002	0.000	0.000	0.000	0.000
14	A	124	ILE	0	-0.001	-0.007	13.721	0.017	0.017	0.000	0.000	0.000	0.000
15	A	125	ALA	0	0.015	0.023	16.980	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	126	ALA	0	0.030	0.017	19.146	0.026	0.026	0.000	0.000	0.000	0.000
17	A	127	ASP	-1	-0.758	-0.875	20.910	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	128	VAL	0	-0.016	-0.018	24.648	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	129	GLU	-1	-0.811	-0.884	26.675	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	130	GLY	0	-0.038	-0.001	23.988	0.002	0.002	0.000	0.000	0.000	0.000
21	A	131	GLY	0	0.025	0.014	23.822	0.013	0.013	0.000	0.000	0.000	0.000
22	A	132	LEU	0	-0.075	-0.033	16.950	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	133	HIS	1	0.819	0.849	20.717	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	134	ALA	0	0.024	0.036	18.256	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	135	VAL	0	-0.045	-0.025	19.599	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	136	ASP	-1	-0.753	-0.853	19.718	0.152	0.152	0.000	0.000	0.000	0.000
27	A	137	ARG	1	0.833	0.881	15.167	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	138	ARG	1	0.763	0.846	20.395	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	139	ASN	0	-0.061	-0.043	23.040	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	140	GLY	0	0.028	0.016	24.367	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	141	HIS	0	0.003	-0.016	25.486	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	142	ILE	0	-0.040	-0.019	24.167	0.013	0.013	0.000	0.000	0.000	0.000
33	A	143	ILE	0	-0.010	-0.002	19.837	0.000	0.000	0.000	0.000	0.000	0.000
34	A	144	TRP	0	0.030	0.025	17.420	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	145	SER	0	-0.052	-0.027	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	146	ILE	0	-0.037	0.002	20.394	0.005	0.005	0.000	0.000	0.000	0.000
37	A	147	GLU	-1	-0.919	-0.970	24.595	0.051	0.051	0.000	0.000	0.000	0.000
38	A	148	PRO	0	0.037	0.016	25.882	0.010	0.010	0.000	0.000	0.000	0.000
39	A	149	GLU	-1	-0.894	-0.945	26.972	0.023	0.023	0.000	0.000	0.000	0.000
40	A	150	ASN	0	-0.089	-0.044	24.490	0.007	0.007	0.000	0.000	0.000	0.000
41	A	151	PHE	0	-0.109	-0.060	20.563	0.007	0.007	0.000	0.000	0.000	0.000
42	A	152	GLN	0	0.051	0.025	22.532	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	153	PRO	0	0.093	0.051	25.172	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	154	LEU	0	-0.068	-0.021	21.872	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	155	ILE	0	0.015	-0.006	25.794	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	156	GLU	-1	-0.880	-0.929	28.716	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	157	ILE	0	-0.023	-0.011	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	158	GLN	0	0.022	0.017	34.304	0.004	0.004	0.000	0.000	0.000	0.000
49	A	159	GLU	-1	-0.812	-0.899	37.478	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	160	PRO	0	0.029	0.017	40.117	0.004	0.004	0.000	0.000	0.000	0.000
51	A	161	SER	0	-0.016	-0.033	43.842	0.003	0.003	0.000	0.000	0.000	0.000
52	A	162	ARG	1	0.794	0.880	39.369	0.046	0.046	0.000	0.000	0.000	0.000
53	A	163	LEU	0	-0.021	0.001	45.127	0.000	0.000	0.000	0.000	0.000	0.000
54	A	164	GLU	-1	-0.928	-0.941	48.735	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	165	THR	0	-0.035	-0.034	45.864	0.000	0.000	0.000	0.000	0.000	0.000
56	A	166	TYR	0	-0.054	-0.053	47.002	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	167	GLU	-1	-0.870	-0.901	43.033	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	168	THR	0	-0.051	-0.035	39.294	0.003	0.003	0.000	0.000	0.000	0.000
59	A	169	LEU	0	-0.041	-0.016	34.621	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	170	ILE	0	-0.003	0.003	33.245	0.003	0.003	0.000	0.000	0.000	0.000
61	A	171	ILE	0	0.045	0.017	27.947	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	172	GLU	-1	-0.756	-0.841	26.115	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	173	PRO	0	-0.017	0.004	25.175	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	174	PHE	0	0.057	0.001	19.774	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	175	GLY	0	0.043	0.037	19.482	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	176	ASP	-1	-0.835	-0.890	20.568	-0.315	-0.315	0.000	0.000	0.000	0.000
67	A	177	GLY	0	0.027	0.030	22.463	0.015	0.015	0.000	0.000	0.000	0.000
68	A	178	ASN	0	-0.028	-0.007	25.054	0.015	0.015	0.000	0.000	0.000	0.000
69	A	179	ILE	0	0.036	0.030	27.869	0.012	0.012	0.000	0.000	0.000	0.000
70	A	180	TYR	0	-0.081	-0.060	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	181	TYR	0	-0.030	-0.050	34.400	0.001	0.001	0.000	0.000	0.000	0.000
72	A	182	PHE	0	-0.006	0.016	37.887	0.000	0.000	0.000	0.000	0.000	0.000
73	A	183	ASN	0	0.065	0.027	40.980	0.002	0.002	0.000	0.000	0.000	0.000
74	A	184	ALA	0	-0.007	-0.002	44.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	185	HIS	0	-0.009	0.006	47.397	0.000	0.000	0.000	0.000	0.000	0.000
76	A	186	GLN	0	0.007	0.008	45.201	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	187	GLY	0	0.024	0.030	44.056	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	188	LEU	0	-0.009	0.001	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	189	GLN	0	-0.067	-0.054	38.813	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	190	LYS	1	0.887	0.934	30.001	0.165	0.165	0.000	0.000	0.000	0.000
81	A	191	LEU	0	0.023	0.020	34.101	0.000	0.000	0.000	0.000	0.000	0.000
82	A	192	PRO	0	-0.069	-0.030	32.640	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	193	LEU	0	0.019	0.001	30.761	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	194	SER	0	-0.065	-0.057	24.944	0.006	0.006	0.000	0.000	0.000	0.000
85	A	195	ILE	0	0.081	0.024	25.852	0.005	0.005	0.000	0.000	0.000	0.000
86	A	196	ARG	1	0.899	0.955	17.937	0.373	0.373	0.000	0.000	0.000	0.000
87	A	197	GLN	0	-0.024	-0.013	24.484	0.015	0.015	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.043	0.026	26.648	0.006	0.006	0.000	0.000	0.000	0.000
89	A	199	VAL	0	0.031	0.027	26.171	0.006	0.006	0.000	0.000	0.000	0.000
90	A	200	SER	0	-0.142	-0.085	24.659	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	201	THR	0	-0.062	-0.041	26.865	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	202	SER	0	-0.074	0.022	30.181	0.017	0.017	0.000	0.000	0.000	0.000
93	A	203	PRO	0	-0.027	-0.031	31.741	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	204	LEU	0	0.017	0.002	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	205	HIS	0	-0.069	-0.037	36.708	0.002	0.002	0.000	0.000	0.000	0.000
96	A	206	LEU	0	-0.006	-0.010	40.380	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	207	LYS	1	0.854	0.900	42.417	0.063	0.063	0.000	0.000	0.000	0.000
98	A	208	THR	0	-0.011	0.010	45.501	0.000	0.000	0.000	0.000	0.000	0.000
99	A	209	ASN	0	0.005	0.008	47.178	0.005	0.005	0.000	0.000	0.000	0.000
100	A	220	GLU	-1	-0.991	-1.004	49.751	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	221	ASP	-1	-0.814	-0.912	46.819	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	222	GLU	-1	-0.832	-0.885	45.436	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.904	0.954	40.465	0.073	0.073	0.000	0.000	0.000	0.000
104	A	224	VAL	0	-0.019	-0.027	38.576	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	225	TYR	0	-0.019	-0.005	34.358	0.003	0.003	0.000	0.000	0.000	0.000
106	A	226	THR	0	0.050	0.019	33.873	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	227	GLY	0	0.046	0.012	29.797	0.001	0.001	0.000	0.000	0.000	0.000
108	A	228	SER	0	-0.060	-0.050	27.591	0.004	0.004	0.000	0.000	0.000	0.000
109	A	229	MET	0	-0.012	0.003	18.463	0.000	0.000	0.000	0.000	0.000	0.000
110	A	230	ARG	1	0.813	0.899	21.964	0.082	0.082	0.000	0.000	0.000	0.000
111	A	231	THR	0	0.050	0.009	15.583	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	232	ILE	0	-0.065	-0.026	17.295	0.028	0.028	0.000	0.000	0.000	0.000
113	A	233	MET	0	-0.025	0.011	9.661	-0.092	-0.092	0.000	0.000	0.000	0.000
114	A	234	TYR	0	0.057	0.032	14.694	0.003	0.003	0.000	0.000	0.000	0.000
115	A	235	THR	0	-0.018	-0.005	12.498	0.058	0.058	0.000	0.000	0.000	0.000
116	A	236	ILE	0	0.022	0.013	14.418	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	237	ASN	0	-0.006	-0.009	14.896	0.126	0.126	0.000	0.000	0.000	0.000
118	A	238	MET	0	-0.013	0.002	12.660	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	239	LEU	0	0.025	0.012	16.412	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	240	ASN	0	-0.039	-0.024	19.237	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	241	GLY	0	0.052	0.021	19.752	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	242	GLU	-1	-0.910	-0.929	20.611	0.264	0.264	0.000	0.000	0.000	0.000
123	A	243	ILE	0	0.011	-0.017	19.305	0.048	0.048	0.000	0.000	0.000	0.000
124	A	244	ILE	0	0.006	0.010	16.815	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	245	SER	0	-0.014	-0.012	16.933	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	246	ALA	0	0.001	0.015	17.642	0.020	0.020	0.000	0.000	0.000	0.000
127	A	247	PHE	0	0.014	-0.003	16.228	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	248	GLY	0	0.066	0.016	18.732	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	249	PRO	0	-0.074	-0.053	20.017	0.021	0.021	0.000	0.000	0.000	0.000
130	A	250	GLY	0	0.075	0.040	22.564	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	251	SER	0	-0.044	-0.031	22.601	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.881	0.945	21.721	0.000	0.000	0.000	0.000	0.000	0.000
133	A	253	ASN	0	0.015	0.038	21.641	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	254	GLY	0	0.015	0.009	19.889	0.023	0.023	0.000	0.000	0.000	0.000
135	A	275	GLU	-1	-0.906	-0.967	13.152	0.618	0.618	0.000	0.000	0.000	0.000
136	A	276	ASN	0	-0.054	-0.022	12.821	0.106	0.106	0.000	0.000	0.000	0.000
137	A	277	MET	0	-0.019	-0.019	12.371	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	278	ILE	0	0.007	0.015	9.717	0.293	0.293	0.000	0.000	0.000	0.000
139	A	279	VAL	0	-0.001	-0.006	8.250	-0.206	-0.206	0.000	0.000	0.000	0.000
140	A	280	ILE	0	-0.010	-0.005	9.812	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	281	GLY	0	0.048	0.010	11.728	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	282	LYS	1	0.833	0.913	13.269	0.038	0.038	0.000	0.000	0.000	0.000
143	A	283	THR	0	-0.041	0.004	16.604	0.012	0.012	0.000	0.000	0.000	0.000
144	A	284	ILE	0	0.004	-0.034	18.493	0.017	0.017	0.000	0.000	0.000	0.000
145	A	285	PHE	0	0.006	-0.001	20.521	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	286	GLU	-1	-0.794	-0.863	24.797	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	287	LEU	0	-0.012	0.001	28.508	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	288	GLY	0	0.065	0.046	31.072	0.007	0.007	0.000	0.000	0.000	0.000
149	A	289	ILE	0	-0.079	-0.040	34.634	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	290	HIS	0	-0.033	-0.029	37.434	0.005	0.005	0.000	0.000	0.000	0.000
151	A	291	SER	0	0.012	-0.020	40.860	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	292	TYR	0	-0.021	-0.021	43.789	0.004	0.004	0.000	0.000	0.000	0.000
153	A	293	ASP	-1	-0.858	-0.895	46.864	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	294	GLY	0	0.021	0.010	46.888	0.003	0.003	0.000	0.000	0.000	0.000
155	A	295	ALA	0	-0.005	0.020	44.764	0.001	0.001	0.000	0.000	0.000	0.000
156	A	296	SER	0	-0.085	-0.059	41.577	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	297	TYR	0	-0.001	-0.009	37.174	0.001	0.001	0.000	0.000	0.000	0.000
158	A	298	ASN	0	-0.090	-0.062	34.885	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	299	VAL	0	0.024	0.036	30.129	0.003	0.003	0.000	0.000	0.000	0.000
160	A	300	THR	0	0.027	0.022	28.670	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	301	TYR	0	-0.007	-0.015	21.822	0.009	0.009	0.000	0.000	0.000	0.000
162	A	302	SER	0	-0.037	-0.010	22.168	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	303	THR	0	-0.018	-0.022	18.759	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	304	TRP	0	0.006	0.004	15.867	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	305	GLN	0	-0.031	-0.029	11.808	0.000	0.000	0.000	0.000	0.000	0.000
166	A	306	GLN	0	0.040	0.027	6.694	0.182	0.182	0.000	0.000	0.000	0.000
167	A	307	ASN	0	0.022	0.004	4.826	-0.187	-0.187	0.000	0.000	0.000	0.000
168	A	308	VAL	0	0.005	-0.008	6.854	-0.566	-0.566	0.000	0.000	0.000	0.000
169	A	309	LEU	0	-0.001	0.008	3.694	-0.128	0.154	0.003	-0.054	-0.232	0.000
170	A	310	ASP	-1	-0.763	-0.906	1.943	-15.745	-15.580	5.226	-2.743	-2.648	-0.043
171	A	311	VAL	0	-0.012	0.010	4.111	0.603	0.687	-0.001	-0.026	-0.057	0.000
172	A	312	PRO	0	-0.015	-0.015	5.231	0.534	0.534	0.000	0.000	0.000	0.000
173	A	313	LEU	0	-0.030	-0.023	2.690	-0.233	0.744	0.694	-0.506	-1.166	0.003
174	A	314	ALA	0	0.030	0.023	6.859	0.568	0.568	0.000	0.000	0.000	0.000
175	A	315	LEU	0	-0.049	-0.025	9.987	0.224	0.224	0.000	0.000	0.000	0.000
176	A	316	GLN	0	0.006	0.013	7.125	0.360	0.360	0.000	0.000	0.000	0.000
177	A	317	ASN	0	-0.056	-0.010	10.441	0.199	0.199	0.000	0.000	0.000	0.000
178	A	318	THR	0	-0.038	-0.041	12.073	0.085	0.085	0.000	0.000	0.000	0.000
179	A	319	PHE	0	-0.026	-0.028	15.388	0.046	0.046	0.000	0.000	0.000	0.000
180	A	320	SER	0	0.001	0.003	15.387	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	321	LYS	1	0.832	0.933	8.435	0.412	0.412	0.000	0.000	0.000	0.000
182	A	322	ASP	-1	-0.800	-0.901	14.871	0.018	0.018	0.000	0.000	0.000	0.000
183	A	323	GLY	0	0.046	0.028	17.406	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	324	MET	0	-0.102	-0.050	19.967	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	325	CYS	0	0.058	0.030	20.089	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	326	ILE	0	-0.078	-0.023	20.066	0.015	0.015	0.000	0.000	0.000	0.000
187	A	327	ALA	0	0.006	0.004	21.802	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	328	PRO	0	-0.016	0.011	23.245	0.017	0.017	0.000	0.000	0.000	0.000
189	A	329	PHE	0	0.004	-0.013	26.067	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	330	ARG	1	0.923	0.951	29.628	0.032	0.032	0.000	0.000	0.000	0.000
191	A	331	ASP	-1	-0.888	-0.924	32.647	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	332	LYS	1	0.926	0.974	29.995	0.016	0.016	0.000	0.000	0.000	0.000
193	A	333	SER	0	0.014	0.006	28.951	0.010	0.010	0.000	0.000	0.000	0.000
194	A	334	LEU	0	0.036	0.010	22.405	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	335	LEU	0	-0.011	0.011	26.586	0.012	0.012	0.000	0.000	0.000	0.000
196	A	336	ALA	0	0.030	0.022	24.190	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	337	SER	0	0.014	-0.002	25.030	0.007	0.007	0.000	0.000	0.000	0.000
198	A	338	ASP	-1	-0.793	-0.885	24.471	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	339	LEU	0	0.002	-0.003	20.493	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	340	ASP	-1	-0.954	-0.965	24.397	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	341	PHE	0	-0.066	-0.046	27.043	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	342	ARG	1	0.858	0.908	24.316	0.120	0.120	0.000	0.000	0.000	0.000
203	A	343	ILE	0	0.040	0.026	29.227	0.005	0.005	0.000	0.000	0.000	0.000
204	A	344	ALA	0	-0.034	-0.013	29.225	0.001	0.001	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.770	0.870	26.997	0.034	0.034	0.000	0.000	0.000	0.000
206	A	346	TRP	0	0.005	0.014	22.317	0.004	0.004	0.000	0.000	0.000	0.000
207	A	347	VAL	0	-0.015	-0.020	28.416	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	348	SER	0	0.009	0.013	26.707	0.004	0.004	0.000	0.000	0.000	0.000
209	A	349	PRO	0	-0.028	-0.008	28.213	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	350	THR	0	-0.007	0.003	29.817	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	351	PHE	0	0.025	0.009	24.590	0.011	0.011	0.000	0.000	0.000	0.000
212	A	352	PRO	0	-0.028	-0.026	27.993	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	353	GLY	0	0.025	0.010	29.000	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	354	ILE	0	0.015	0.001	28.173	0.006	0.006	0.000	0.000	0.000	0.000
215	A	355	ILE	0	-0.033	-0.001	22.428	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	356	VAL	0	0.007	0.006	22.857	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	357	GLY	0	-0.017	-0.006	19.257	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	358	LEU	0	-0.001	-0.004	17.713	0.041	0.041	0.000	0.000	0.000	0.000
219	A	359	PHE	0	-0.047	-0.027	12.055	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	360	ASP	-1	-0.692	-0.805	11.886	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	361	VAL	0	-0.005	-0.015	9.347	0.027	0.027	0.000	0.000	0.000	0.000
222	A	362	PHE	0	0.035	0.008	6.685	-0.216	-0.216	0.000	0.000	0.000	0.000
223	A	363	ASN	0	-0.024	-0.024	7.792	0.370	0.370	0.000	0.000	0.000	0.000
224	A	364	ASP	-1	-0.726	-0.815	1.966	-10.964	-11.156	6.337	-3.326	-2.819	-0.039
225	A	365	LEU	0	0.005	0.000	4.966	0.401	0.431	-0.001	-0.002	-0.027	0.000
226	A	366	ARG	1	0.748	0.850	2.473	-3.486	-2.392	0.523	-0.725	-0.892	0.005
227	A	367	THR	0	-0.078	-0.076	4.411	-0.610	-0.518	-0.001	-0.007	-0.084	0.000
228	A	368	ASN	0	-0.038	-0.013	6.915	0.041	0.041	0.000	0.000	0.000	0.000
229	A	369	GLU	-1	-0.865	-0.885	4.236	5.507	5.795	0.000	-0.057	-0.231	0.000
230	A	370	ASN	0	-0.050	-0.049	6.910	-0.446	-0.446	0.000	0.000	0.000	0.000
231	A	371	ILE	0	0.033	0.030	2.236	-2.776	-2.045	3.678	-1.426	-2.984	0.012
232	A	372	LEU	0	0.009	0.007	5.424	-1.051	-1.020	-0.001	0.000	-0.030	0.000
233	A	373	VAL	0	-0.030	-0.028	6.501	-0.502	-0.502	0.000	0.000	0.000	0.000
234	A	374	PRO	0	-0.007	0.004	9.122	0.156	0.156	0.000	0.000	0.000	0.000
235	A	375	HIS	0	-0.009	-0.019	12.737	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	376	PRO	0	-0.037	0.010	14.799	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	377	PHE	0	0.010	-0.010	17.005	0.041	0.041	0.000	0.000	0.000	0.000
238	A	378	ASN	0	0.011	0.004	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	379	PRO	0	0.000	0.017	23.563	0.004	0.004	0.000	0.000	0.000	0.000
240	A	388	ASN	0	0.004	0.000	34.378	0.005	0.005	0.000	0.000	0.000	0.000
241	A	389	LYS	1	0.974	0.990	35.386	0.085	0.085	0.000	0.000	0.000	0.000
242	A	390	VAL	0	0.026	0.009	32.902	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	391	TYR	0	-0.061	-0.049	32.588	0.008	0.008	0.000	0.000	0.000	0.000
244	A	392	LEU	0	-0.007	0.002	33.441	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	393	ASP	-1	-0.789	-0.891	33.709	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	394	GLN	0	0.015	0.014	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	395	THR	0	-0.007	-0.015	30.548	0.002	0.002	0.000	0.000	0.000	0.000
248	A	396	SER	0	-0.044	-0.049	33.066	0.002	0.002	0.000	0.000	0.000	0.000
249	A	397	ASN	0	-0.084	-0.038	32.401	0.000	0.000	0.000	0.000	0.000	0.000
250	A	398	LEU	0	-0.004	-0.013	36.028	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	399	SER	0	0.028	0.033	33.290	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	400	TRP	0	-0.001	0.017	34.467	0.001	0.001	0.000	0.000	0.000	0.000
253	A	401	PHE	0	0.000	-0.028	30.052	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	402	ALA	0	-0.002	-0.009	30.985	0.005	0.005	0.000	0.000	0.000	0.000
255	A	403	LEU	0	-0.010	-0.008	27.112	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	404	SER	0	-0.037	-0.041	27.720	0.006	0.006	0.000	0.000	0.000	0.000
257	A	405	SER	0	0.047	0.005	28.952	0.001	0.001	0.000	0.000	0.000	0.000
258	A	406	GLN	0	-0.067	-0.045	26.746	0.007	0.007	0.000	0.000	0.000	0.000
259	A	407	ASN	0	0.010	-0.009	23.891	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	408	PHE	0	0.031	0.025	23.533	0.001	0.001	0.000	0.000	0.000	0.000
261	A	409	PRO	0	-0.032	0.004	26.298	0.019	0.019	0.000	0.000	0.000	0.000
262	A	410	SER	0	0.019	-0.002	27.935	0.013	0.013	0.000	0.000	0.000	0.000
263	A	411	LEU	0	0.011	0.016	28.989	0.010	0.010	0.000	0.000	0.000	0.000
264	A	412	VAL	0	-0.004	-0.022	30.863	0.008	0.008	0.000	0.000	0.000	0.000
265	A	413	GLU	-1	-1.041	-1.002	32.954	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	414	SER	0	-0.070	-0.030	33.530	0.007	0.007	0.000	0.000	0.000	0.000
267	A	415	ALA	0	0.008	0.010	34.957	0.007	0.007	0.000	0.000	0.000	0.000
268	A	416	PRO	0	-0.032	-0.011	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	417	ILE	0	0.010	-0.011	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	418	SER	0	0.038	0.045	40.894	0.006	0.006	0.000	0.000	0.000	0.000
271	A	419	ARG	1	0.943	0.944	42.683	0.040	0.040	0.000	0.000	0.000	0.000
272	A	420	TYR	0	0.010	0.008	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	421	ALA	0	0.009	0.017	43.279	0.000	0.000	0.000	0.000	0.000	0.000
274	A	422	SER	0	-0.089	-0.044	45.431	0.001	0.001	0.000	0.000	0.000	0.000
275	A	423	SER	0	-0.037	-0.022	48.134	0.002	0.002	0.000	0.000	0.000	0.000
276	A	424	ASP	-1	-0.775	-0.884	50.931	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	425	ARG	1	0.874	0.957	52.860	0.030	0.030	0.000	0.000	0.000	0.000
278	A	426	TRP	0	-0.018	-0.046	48.933	0.002	0.002	0.000	0.000	0.000	0.000
279	A	427	ARG	1	0.829	0.900	48.466	0.048	0.048	0.000	0.000	0.000	0.000
280	A	428	VAL	0	-0.004	0.011	51.070	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	429	SER	0	0.069	0.016	52.872	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	430	SER	0	-0.006	-0.001	53.222	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	431	ILE	0	-0.048	-0.016	49.377	0.001	0.001	0.000	0.000	0.000	0.000
284	A	432	PHE	0	-0.030	-0.018	46.626	0.000	0.000	0.000	0.000	0.000	0.000
285	A	433	GLU	-1	-0.773	-0.868	49.507	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	434	ASP	-1	-0.889	-0.932	50.364	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	435	GLU	-1	-0.793	-0.876	43.218	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	436	THR	0	0.016	0.002	46.036	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	437	LEU	0	-0.066	-0.036	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.061	0.043	42.509	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	439	LYS	1	0.866	0.924	39.826	0.027	0.027	0.000	0.000	0.000	0.000
292	A	440	ASN	0	-0.073	-0.064	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	441	ALA	0	-0.033	0.000	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	442	ILE	0	-0.042	-0.014	39.987	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	443	MET	0	0.034	0.039	38.298	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	444	GLY	0	0.021	0.010	38.328	0.003	0.003	0.000	0.000	0.000	0.000
297	A	445	VAL	0	-0.064	-0.040	36.646	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	446	HIS	0	-0.067	-0.029	38.050	0.003	0.003	0.000	0.000	0.000	0.000
299	A	447	GLN	0	-0.008	-0.025	38.332	0.001	0.001	0.000	0.000	0.000	0.000
300	A	448	ILE	0	-0.011	0.027	34.694	0.001	0.001	0.000	0.000	0.000	0.000
301	A	449	TYR	0	-0.036	-0.031	39.089	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:111:ASN)