FMO DATABASE

FMODB ID: QY27Y

Calculation Name: 1VJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJV

Chain ID: A

ChEMBL ID:

UniProt ID: P43593

Base Structure: X-ray

Registration Date: 2023-09-20

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	372
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6486576.509083
FMO2-HF: Nuclear repulsion	6335133.084155
FMO2-HF: Total energy	-151443.424928
FMO2-MP2: Total energy	-151884.860392

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:103:GLN)

Summations of interaction energy for fragment #1(A:103:GLN)

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.
-2.067	0.956	-0.01	-1.48	-1.535	0.002

Interaction energy analysis for fragmet #1(A:103:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.007

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	105	ALA	0	0.021	0.023	3.377	-3.701	-0.963	-0.008	-1.459	-1.272	0.002
4	A	106	GLN	0	0.018	0.003	4.536	-0.840	-0.711	-0.001	-0.009	-0.120	0.000
5	A	107	LEU	0	0.028	0.022	6.752	0.389	0.389	0.000	0.000	0.000	0.000
6	A	108	PRO	0	-0.004	-0.009	8.535	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	109	VAL	0	-0.012	0.022	12.279	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	110	GLY	0	0.059	0.015	14.968	0.069	0.069	0.000	0.000	0.000	0.000
9	A	111	PHE	0	-0.006	0.000	18.349	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	112	LYS	1	0.925	0.949	21.875	0.236	0.236	0.000	0.000	0.000	0.000
11	A	113	ASN	0	-0.010	-0.029	23.365	0.026	0.026	0.000	0.000	0.000	0.000
12	A	114	MET	0	-0.044	-0.012	26.279	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	115	GLY	0	0.017	0.016	29.633	0.000	0.000	0.000	0.000	0.000	0.000
14	A	116	ASN	0	-0.071	-0.046	31.510	0.005	0.005	0.000	0.000	0.000	0.000
15	A	117	THR	0	0.044	0.017	28.141	0.004	0.004	0.000	0.000	0.000	0.000
16	A	118	CYM	-1	-0.854	-0.785	26.940	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	119	TYR	0	0.025	0.025	27.447	0.006	0.006	0.000	0.000	0.000	0.000
18	A	120	LEU	0	0.022	0.022	27.971	0.013	0.013	0.000	0.000	0.000	0.000
19	A	121	ASN	0	-0.069	-0.053	23.851	0.016	0.016	0.000	0.000	0.000	0.000
20	A	122	ALA	0	-0.010	-0.006	23.733	0.004	0.004	0.000	0.000	0.000	0.000
21	A	123	THR	0	0.023	-0.012	24.773	0.021	0.021	0.000	0.000	0.000	0.000
22	A	124	LEU	0	-0.008	-0.004	24.445	0.015	0.015	0.000	0.000	0.000	0.000
23	A	125	GLN	0	-0.005	0.004	18.383	0.040	0.040	0.000	0.000	0.000	0.000
24	A	126	ALA	0	-0.002	-0.001	22.101	0.028	0.028	0.000	0.000	0.000	0.000
25	A	127	LEU	0	-0.004	-0.010	24.478	0.019	0.019	0.000	0.000	0.000	0.000
26	A	128	TYR	0	-0.011	0.002	17.667	0.022	0.022	0.000	0.000	0.000	0.000
27	A	129	ARG	1	0.818	0.898	19.363	-0.251	-0.251	0.000	0.000	0.000	0.000
28	A	130	VAL	0	-0.005	0.009	22.243	0.028	0.028	0.000	0.000	0.000	0.000
29	A	131	ASN	0	-0.018	-0.017	21.618	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	132	ASP	-1	-0.739	-0.866	24.798	0.153	0.153	0.000	0.000	0.000	0.000
31	A	133	LEU	0	-0.012	-0.006	27.962	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	134	ARG	1	0.784	0.868	20.393	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	135	ASP	-1	-0.825	-0.907	23.456	0.160	0.160	0.000	0.000	0.000	0.000
34	A	136	MET	0	-0.086	-0.031	26.044	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	137	ILE	0	-0.004	0.008	27.244	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	138	LEU	0	-0.020	-0.011	22.106	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	139	ASN	0	-0.069	-0.036	26.561	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	140	TYR	0	0.009	0.007	29.516	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	141	ASN	0	-0.016	0.000	31.787	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	142	PRO	0	0.062	0.018	34.402	0.004	0.004	0.000	0.000	0.000	0.000
41	A	143	SER	0	-0.062	-0.039	37.489	0.003	0.003	0.000	0.000	0.000	0.000
42	A	144	GLN	0	-0.010	-0.007	34.284	0.000	0.000	0.000	0.000	0.000	0.000
43	A	145	GLY	0	0.002	0.020	39.608	0.003	0.003	0.000	0.000	0.000	0.000
44	A	146	VAL	0	-0.037	-0.020	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	147	SER	0	0.001	0.005	40.806	0.003	0.003	0.000	0.000	0.000	0.000
46	A	148	ASN	0	-0.013	-0.008	42.556	0.000	0.000	0.000	0.000	0.000	0.000
47	A	149	SER	0	0.041	0.022	44.913	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	150	GLY	0	-0.003	0.014	46.851	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	151	ALA	0	-0.029	-0.010	44.985	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	152	GLN	0	-0.039	-0.038	46.912	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	153	ASP	-1	-0.809	-0.887	44.246	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	154	GLU	-1	-0.817	-0.908	42.977	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	155	GLU	-1	-0.804	-0.906	41.500	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	156	ILE	0	-0.063	-0.027	39.316	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	157	HIS	0	0.049	0.031	38.215	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	158	LYS	1	0.794	0.885	36.780	0.007	0.007	0.000	0.000	0.000	0.000
57	A	159	GLN	0	-0.026	-0.017	35.795	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	160	ILE	0	-0.025	-0.009	33.546	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	161	VAL	0	0.036	0.015	32.052	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	162	ILE	0	-0.010	0.005	31.000	0.001	0.001	0.000	0.000	0.000	0.000
61	A	163	GLU	-1	-0.819	-0.890	29.994	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	164	MET	0	-0.040	-0.017	27.979	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	165	LYS	1	0.833	0.933	26.435	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	166	ARG	1	0.891	0.923	25.416	0.075	0.075	0.000	0.000	0.000	0.000
65	A	167	CYS	0	-0.113	-0.050	23.960	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	168	PHE	0	0.032	-0.001	22.085	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	169	GLU	-1	-0.836	-0.932	20.895	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	170	ASN	0	-0.057	-0.042	19.687	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	171	LEU	0	-0.071	-0.025	17.645	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	172	GLN	0	-0.010	0.004	16.114	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	173	ASN	0	-0.058	-0.032	15.440	0.012	0.012	0.000	0.000	0.000	0.000
72	A	174	LYS	1	0.923	0.949	10.135	-0.175	-0.175	0.000	0.000	0.000	0.000
73	A	175	SER	0	-0.024	-0.009	13.203	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	176	PHE	0	0.035	0.016	14.727	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	177	LYS	1	0.848	0.929	9.973	0.782	0.782	0.000	0.000	0.000	0.000
76	A	178	SER	0	-0.054	-0.036	15.191	0.035	0.035	0.000	0.000	0.000	0.000
77	A	179	VAL	0	0.055	0.034	18.478	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	180	LEU	0	0.020	-0.010	21.398	0.011	0.011	0.000	0.000	0.000	0.000
79	A	181	PRO	0	0.049	0.039	24.776	0.009	0.009	0.000	0.000	0.000	0.000
80	A	182	VAL	0	-0.021	-0.020	27.364	0.015	0.015	0.000	0.000	0.000	0.000
81	A	183	VAL	0	0.054	0.027	30.403	0.009	0.009	0.000	0.000	0.000	0.000
82	A	184	LEU	0	0.059	0.048	28.361	0.009	0.009	0.000	0.000	0.000	0.000
83	A	185	LEU	0	0.002	-0.002	29.869	0.009	0.009	0.000	0.000	0.000	0.000
84	A	186	ASN	0	-0.009	-0.017	32.932	0.009	0.009	0.000	0.000	0.000	0.000
85	A	187	THR	0	-0.023	-0.021	34.632	0.006	0.006	0.000	0.000	0.000	0.000
86	A	188	LEU	0	0.025	0.003	32.097	0.007	0.007	0.000	0.000	0.000	0.000
87	A	189	ARG	1	0.846	0.920	34.793	0.093	0.093	0.000	0.000	0.000	0.000
88	A	190	LYS	1	0.909	0.965	38.791	0.049	0.049	0.000	0.000	0.000	0.000
89	A	191	CYS	0	-0.029	0.006	39.590	0.004	0.004	0.000	0.000	0.000	0.000
90	A	192	TYR	0	0.018	-0.003	37.829	0.004	0.004	0.000	0.000	0.000	0.000
91	A	193	PRO	0	0.050	0.008	40.450	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	194	GLN	0	0.063	0.046	39.920	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	195	PHE	0	0.003	0.000	36.433	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	196	ALA	0	-0.051	-0.021	37.684	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	197	GLU	-1	-0.836	-0.918	40.336	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	198	ARG	1	0.845	0.917	39.881	0.088	0.088	0.000	0.000	0.000	0.000
97	A	199	ASP	-1	-0.836	-0.910	41.616	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	200	SER	0	-0.021	-0.009	40.683	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	201	GLN	0	0.008	0.012	41.744	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	202	GLY	0	0.010	0.008	39.075	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	203	GLY	0	-0.025	-0.006	37.701	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	204	PHE	0	-0.046	-0.029	32.380	0.000	0.000	0.000	0.000	0.000	0.000
103	A	205	TYR	0	0.013	0.008	36.092	0.003	0.003	0.000	0.000	0.000	0.000
104	A	206	LYS	1	0.793	0.890	37.150	0.046	0.046	0.000	0.000	0.000	0.000
105	A	207	GLN	0	-0.004	-0.032	31.366	0.003	0.003	0.000	0.000	0.000	0.000
106	A	208	GLN	0	0.009	-0.005	35.042	0.008	0.008	0.000	0.000	0.000	0.000
107	A	209	ASP	-1	-0.774	-0.879	34.835	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	210	ALA	0	0.027	0.014	31.573	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	211	GLU	-1	-0.827	-0.901	33.438	0.021	0.021	0.000	0.000	0.000	0.000
110	A	212	GLU	-1	-0.913	-0.942	36.043	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	213	LEU	0	-0.031	-0.008	30.967	0.000	0.000	0.000	0.000	0.000	0.000
112	A	214	PHE	0	0.009	-0.005	29.549	0.002	0.002	0.000	0.000	0.000	0.000
113	A	215	THR	0	0.001	-0.008	33.894	0.007	0.007	0.000	0.000	0.000	0.000
114	A	216	GLN	0	-0.012	-0.015	37.420	0.006	0.006	0.000	0.000	0.000	0.000
115	A	217	LEU	0	-0.026	-0.016	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	218	PHE	0	0.033	0.006	32.093	0.004	0.004	0.000	0.000	0.000	0.000
117	A	219	HIS	0	0.008	0.034	36.119	0.008	0.008	0.000	0.000	0.000	0.000
118	A	220	SER	0	0.024	-0.017	36.270	0.000	0.000	0.000	0.000	0.000	0.000
119	A	221	MET	0	-0.046	-0.009	31.680	0.001	0.001	0.000	0.000	0.000	0.000
120	A	222	SER	0	-0.008	-0.018	35.837	0.008	0.008	0.000	0.000	0.000	0.000
121	A	223	ILE	0	-0.066	-0.018	38.949	0.002	0.002	0.000	0.000	0.000	0.000
122	A	224	VAL	0	-0.012	-0.010	35.985	0.001	0.001	0.000	0.000	0.000	0.000
123	A	225	PHE	0	-0.002	-0.019	32.158	0.003	0.003	0.000	0.000	0.000	0.000
124	A	226	GLY	0	0.061	0.035	37.531	0.005	0.005	0.000	0.000	0.000	0.000
125	A	227	ASP	-1	-0.846	-0.921	38.718	0.058	0.058	0.000	0.000	0.000	0.000
126	A	228	LYS	1	0.882	0.935	32.371	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	229	PHE	0	-0.031	-0.032	32.525	0.010	0.010	0.000	0.000	0.000	0.000
128	A	230	SER	0	0.066	0.029	35.511	0.006	0.006	0.000	0.000	0.000	0.000
129	A	231	GLU	-1	-0.750	-0.842	38.167	0.076	0.076	0.000	0.000	0.000	0.000
130	A	232	ASP	-1	-0.897	-0.923	32.999	0.119	0.119	0.000	0.000	0.000	0.000
131	A	233	PHE	0	-0.030	-0.046	30.293	0.007	0.007	0.000	0.000	0.000	0.000
132	A	234	ARG	1	0.769	0.844	36.058	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	235	ILE	0	-0.008	0.010	38.155	0.008	0.008	0.000	0.000	0.000	0.000
134	A	236	GLN	0	-0.003	-0.003	41.132	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	237	PHE	0	-0.022	-0.030	42.815	0.004	0.004	0.000	0.000	0.000	0.000
136	A	238	LYS	1	0.859	0.937	47.455	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	239	THR	0	-0.069	-0.074	50.602	0.002	0.002	0.000	0.000	0.000	0.000
138	A	240	THR	0	-0.005	0.001	52.541	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	241	ILE	0	-0.033	-0.024	55.368	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	242	LYS	1	0.875	0.922	58.071	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	243	ASP	-1	-0.765	-0.842	60.971	0.023	0.023	0.000	0.000	0.000	0.000
142	A	244	THR	0	-0.124	-0.085	60.288	0.001	0.001	0.000	0.000	0.000	0.000
143	A	245	ALA	0	-0.036	-0.013	63.212	0.000	0.000	0.000	0.000	0.000	0.000
144	A	246	ASN	0	-0.018	-0.021	66.087	0.001	0.001	0.000	0.000	0.000	0.000
145	A	247	ASP	-1	-0.793	-0.881	62.730	0.038	0.038	0.000	0.000	0.000	0.000
146	A	248	ASN	0	-0.057	-0.029	64.827	0.002	0.002	0.000	0.000	0.000	0.000
147	A	249	ASP	-1	-0.907	-0.920	65.944	0.028	0.028	0.000	0.000	0.000	0.000
148	A	250	ILE	0	0.004	-0.002	59.769	0.000	0.000	0.000	0.000	0.000	0.000
149	A	251	THR	0	-0.018	-0.012	59.307	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	252	VAL	0	-0.010	-0.012	55.456	0.001	0.001	0.000	0.000	0.000	0.000
151	A	253	LYS	1	0.913	0.969	54.478	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	254	GLU	-1	-0.740	-0.877	51.326	0.062	0.062	0.000	0.000	0.000	0.000
153	A	255	ASN	0	-0.028	-0.010	50.396	0.002	0.002	0.000	0.000	0.000	0.000
154	A	256	GLU	-1	-0.796	-0.858	48.556	0.037	0.037	0.000	0.000	0.000	0.000
155	A	257	SER	0	-0.003	-0.013	44.091	0.004	0.004	0.000	0.000	0.000	0.000
156	A	258	ASP	-1	-0.794	-0.869	41.422	0.033	0.033	0.000	0.000	0.000	0.000
157	A	259	SER	0	-0.009	0.002	37.082	0.005	0.005	0.000	0.000	0.000	0.000
158	A	260	LYS	1	0.797	0.875	36.346	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	261	LEU	0	0.025	0.024	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	262	GLN	0	0.000	-0.020	37.893	0.000	0.000	0.000	0.000	0.000	0.000
161	A	263	CYS	0	-0.040	0.003	37.537	0.005	0.005	0.000	0.000	0.000	0.000
162	A	264	HIS	0	0.034	0.016	39.548	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	265	ILE	0	-0.022	-0.019	37.674	0.003	0.003	0.000	0.000	0.000	0.000
164	A	266	SER	0	-0.010	-0.014	42.251	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	267	GLY	0	-0.042	-0.039	44.202	0.000	0.000	0.000	0.000	0.000	0.000
166	A	268	THR	0	0.004	-0.003	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	269	THR	0	-0.053	-0.016	40.502	0.002	0.002	0.000	0.000	0.000	0.000
168	A	270	ASN	0	0.001	0.012	40.043	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	271	PHE	0	0.009	0.002	36.441	0.002	0.002	0.000	0.000	0.000	0.000
170	A	272	MET	0	0.021	0.011	33.410	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	273	ARG	1	0.891	0.920	37.203	-0.085	-0.085	0.000	0.000	0.000	0.000
172	A	274	ASN	0	-0.005	0.000	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	275	GLY	0	0.150	0.059	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	276	LEU	0	-0.038	-0.025	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	277	LEU	0	-0.013	0.001	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	278	GLU	-1	-0.843	-0.913	44.570	0.035	0.035	0.000	0.000	0.000	0.000
177	A	279	GLY	0	-0.006	0.001	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	280	LEU	0	-0.050	-0.014	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	281	ASN	0	-0.049	-0.027	46.855	0.000	0.000	0.000	0.000	0.000	0.000
180	A	282	GLU	-1	-0.878	-0.925	50.325	0.029	0.029	0.000	0.000	0.000	0.000
181	A	283	LYS	1	0.943	0.977	52.615	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	293	ALA	0	0.021	0.007	70.887	0.000	0.000	0.000	0.000	0.000	0.000
183	A	294	ASN	0	-0.065	-0.044	65.203	0.001	0.001	0.000	0.000	0.000	0.000
184	A	295	SER	0	0.018	-0.009	65.767	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	296	ILE	0	-0.051	-0.023	60.677	0.000	0.000	0.000	0.000	0.000	0.000
186	A	297	TYR	0	-0.001	-0.005	59.965	0.001	0.001	0.000	0.000	0.000	0.000
187	A	298	SER	0	-0.093	-0.070	56.504	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	299	VAL	0	-0.019	-0.008	52.665	0.000	0.000	0.000	0.000	0.000	0.000
189	A	300	GLU	-1	-0.864	-0.916	51.971	0.042	0.042	0.000	0.000	0.000	0.000
190	A	301	LYS	1	0.797	0.895	47.272	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	302	LYS	1	0.822	0.893	47.166	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	303	ILE	0	-0.010	-0.007	40.888	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	304	SER	0	0.009	-0.015	44.997	0.004	0.004	0.000	0.000	0.000	0.000
194	A	305	ARG	1	0.764	0.867	38.365	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	306	LEU	0	0.014	0.011	37.961	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	307	PRO	0	0.000	0.031	35.607	0.005	0.005	0.000	0.000	0.000	0.000
197	A	308	LYS	1	0.826	0.921	29.676	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	309	PHE	0	-0.019	-0.020	26.599	0.019	0.019	0.000	0.000	0.000	0.000
199	A	310	LEU	0	0.014	0.006	31.454	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	311	THR	0	0.023	0.002	31.987	0.005	0.005	0.000	0.000	0.000	0.000
201	A	312	VAL	0	-0.017	-0.014	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	313	GLN	0	0.036	0.031	33.358	0.000	0.000	0.000	0.000	0.000	0.000
203	A	314	TYR	0	-0.040	-0.051	34.123	0.005	0.005	0.000	0.000	0.000	0.000
204	A	315	VAL	0	0.036	0.024	36.331	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	316	ARG	1	0.804	0.882	33.319	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	317	PHE	0	0.005	0.004	34.966	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	318	PHE	0	0.011	0.007	40.547	0.003	0.003	0.000	0.000	0.000	0.000
208	A	319	TRP	0	0.037	0.003	44.367	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	320	LYS	1	0.943	0.980	45.983	0.019	0.019	0.000	0.000	0.000	0.000
210	A	321	ARG	1	0.965	0.958	48.596	0.001	0.001	0.000	0.000	0.000	0.000
211	A	322	SER	0	0.017	0.008	51.563	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	323	THR	0	-0.005	-0.007	48.874	0.000	0.000	0.000	0.000	0.000	0.000
213	A	324	ASN	0	-0.014	0.012	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	325	LYS	1	0.933	0.976	44.344	0.039	0.039	0.000	0.000	0.000	0.000
215	A	326	LYS	1	0.929	0.967	41.207	0.035	0.035	0.000	0.000	0.000	0.000
216	A	327	SER	0	-0.047	-0.021	42.405	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	328	LYS	1	0.922	0.963	33.072	0.024	0.024	0.000	0.000	0.000	0.000
218	A	329	ILE	0	-0.031	-0.011	40.155	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	330	LEU	0	-0.014	-0.010	36.533	0.003	0.003	0.000	0.000	0.000	0.000
220	A	331	ARG	1	0.858	0.931	37.458	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	332	LYS	1	0.930	0.985	32.660	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	333	VAL	0	0.010	0.006	35.284	0.002	0.002	0.000	0.000	0.000	0.000
223	A	334	VAL	0	0.001	0.004	32.302	0.001	0.001	0.000	0.000	0.000	0.000
224	A	335	PHE	0	0.019	0.023	27.150	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	336	PRO	0	-0.002	0.016	30.678	0.003	0.003	0.000	0.000	0.000	0.000
226	A	337	PHE	0	0.030	0.008	23.869	0.000	0.000	0.000	0.000	0.000	0.000
227	A	338	GLN	0	-0.036	-0.004	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	339	LEU	0	-0.044	-0.023	30.208	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	340	ASP	-1	-0.757	-0.873	33.408	0.141	0.141	0.000	0.000	0.000	0.000
230	A	341	VAL	0	-0.001	-0.011	36.644	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	342	ALA	0	0.057	0.017	39.450	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	343	ASP	-1	-0.822	-0.890	42.277	0.082	0.082	0.000	0.000	0.000	0.000
233	A	344	MET	0	-0.026	0.001	41.085	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	345	LEU	0	0.002	0.029	41.402	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	346	THR	0	-0.035	-0.036	45.305	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	347	PRO	0	0.009	-0.011	48.121	0.004	0.004	0.000	0.000	0.000	0.000
237	A	348	GLU	-1	-0.792	-0.865	49.860	0.073	0.073	0.000	0.000	0.000	0.000
238	A	349	TYR	0	0.023	-0.017	41.753	0.004	0.004	0.000	0.000	0.000	0.000
239	A	350	ALA	0	0.010	-0.003	44.699	0.007	0.007	0.000	0.000	0.000	0.000
240	A	351	ALA	0	-0.005	0.004	44.783	0.007	0.007	0.000	0.000	0.000	0.000
241	A	352	GLU	-1	-0.921	-0.956	44.745	0.106	0.106	0.000	0.000	0.000	0.000
242	A	353	LYS	1	0.789	0.885	39.949	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	354	VAL	0	0.013	-0.009	40.279	0.010	0.010	0.000	0.000	0.000	0.000
244	A	355	LYS	1	0.799	0.880	41.508	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	356	VAL	0	0.027	0.022	37.627	0.007	0.007	0.000	0.000	0.000	0.000
246	A	357	ARG	1	0.804	0.866	36.572	-0.130	-0.130	0.000	0.000	0.000	0.000
247	A	358	ASP	-1	-0.790	-0.886	36.855	0.163	0.163	0.000	0.000	0.000	0.000
248	A	359	GLU	-1	-0.777	-0.844	38.587	0.170	0.170	0.000	0.000	0.000	0.000
249	A	360	LEU	0	0.001	0.008	33.398	0.014	0.014	0.000	0.000	0.000	0.000
250	A	361	ARG	1	0.870	0.925	33.278	-0.156	-0.156	0.000	0.000	0.000	0.000
251	A	362	LYS	1	0.777	0.886	34.084	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	363	VAL	0	0.021	0.016	30.312	0.012	0.012	0.000	0.000	0.000	0.000
253	A	364	GLU	-1	-0.852	-0.934	28.985	0.272	0.272	0.000	0.000	0.000	0.000
254	A	365	LYS	1	0.786	0.878	29.419	-0.239	-0.239	0.000	0.000	0.000	0.000
255	A	366	GLU	-1	-0.806	-0.896	30.712	0.335	0.335	0.000	0.000	0.000	0.000
256	A	367	LYS	1	0.828	0.910	22.150	-0.518	-0.518	0.000	0.000	0.000	0.000
257	A	368	ASN	0	-0.077	-0.040	26.039	0.054	0.054	0.000	0.000	0.000	0.000
258	A	369	GLU	-1	-0.839	-0.893	27.164	0.294	0.294	0.000	0.000	0.000	0.000
259	A	370	LYS	1	0.706	0.854	23.321	-0.347	-0.347	0.000	0.000	0.000	0.000
260	A	387	VAL	0	-0.041	-0.036	14.453	0.011	0.011	0.000	0.000	0.000	0.000
261	A	388	MET	0	0.006	0.019	11.689	0.010	0.010	0.000	0.000	0.000	0.000
262	A	389	THR	0	-0.029	-0.049	8.248	0.241	0.241	0.000	0.000	0.000	0.000
263	A	390	PRO	0	0.032	-0.009	4.343	0.007	0.163	-0.001	-0.012	-0.143	0.000
264	A	391	ARG	1	0.788	0.900	5.781	0.011	0.011	0.000	0.000	0.000	0.000
265	A	392	GLU	-1	-0.727	-0.834	6.769	0.936	0.936	0.000	0.000	0.000	0.000
266	A	393	GLN	0	0.005	0.015	8.460	0.310	0.310	0.000	0.000	0.000	0.000
267	A	394	TYR	0	-0.008	-0.006	6.030	-0.132	-0.132	0.000	0.000	0.000	0.000
268	A	395	GLU	-1	-0.816	-0.902	8.135	0.486	0.486	0.000	0.000	0.000	0.000
269	A	396	THR	0	0.000	-0.011	10.819	-0.305	-0.305	0.000	0.000	0.000	0.000
270	A	397	GLN	0	-0.030	-0.023	10.735	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	398	VAL	0	-0.041	-0.020	10.162	-0.152	-0.152	0.000	0.000	0.000	0.000
272	A	399	ALA	0	0.030	0.014	12.872	-0.176	-0.176	0.000	0.000	0.000	0.000
273	A	400	LEU	0	-0.013	-0.005	15.593	-0.121	-0.121	0.000	0.000	0.000	0.000
274	A	401	ASN	0	-0.011	-0.006	14.282	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	402	GLU	-1	-0.843	-0.905	16.864	0.473	0.473	0.000	0.000	0.000	0.000
276	A	403	SER	0	-0.008	-0.013	18.661	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	404	GLU	-1	-0.814	-0.890	20.111	0.551	0.551	0.000	0.000	0.000	0.000
278	A	405	LYS	1	0.819	0.880	19.812	-0.537	-0.537	0.000	0.000	0.000	0.000
279	A	406	ASP	-1	-0.816	-0.912	22.017	0.377	0.377	0.000	0.000	0.000	0.000
280	A	407	GLN	0	-0.018	-0.004	24.075	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	408	TRP	0	0.006	-0.004	24.061	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	409	LEU	0	-0.064	-0.016	24.311	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	410	GLU	-1	-0.791	-0.890	27.841	0.225	0.225	0.000	0.000	0.000	0.000
284	A	411	GLU	-1	-0.846	-0.897	29.944	0.261	0.261	0.000	0.000	0.000	0.000
285	A	412	TYR	0	-0.021	-0.022	27.208	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	413	LYS	1	0.822	0.879	32.003	-0.251	-0.251	0.000	0.000	0.000	0.000
287	A	414	LYS	1	0.756	0.872	33.604	-0.281	-0.281	0.000	0.000	0.000	0.000
288	A	415	HIS	0	-0.025	-0.006	35.190	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	416	PHE	0	-0.018	-0.005	31.904	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	417	PRO	0	0.011	0.016	38.175	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	418	PRO	0	-0.001	-0.017	41.467	0.000	0.000	0.000	0.000	0.000	0.000
292	A	419	ASN	0	-0.030	-0.017	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	420	LEU	0	-0.041	0.005	36.655	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	421	GLU	-1	-0.769	-0.845	41.120	0.084	0.084	0.000	0.000	0.000	0.000
295	A	422	LYS	1	0.789	0.874	34.865	-0.096	-0.096	0.000	0.000	0.000	0.000
296	A	423	GLY	0	0.040	0.009	35.235	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	424	GLU	-1	-0.734	-0.819	36.312	0.109	0.109	0.000	0.000	0.000	0.000
298	A	425	ASN	0	-0.030	-0.029	34.456	0.020	0.020	0.000	0.000	0.000	0.000
299	A	426	PRO	0	0.023	0.009	34.263	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	427	SER	0	-0.022	-0.006	35.177	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	428	CYS	0	-0.017	-0.004	37.792	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	429	VAL	0	0.016	0.007	32.425	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	430	TYR	0	-0.048	-0.019	30.781	0.002	0.002	0.000	0.000	0.000	0.000
304	A	431	ASN	0	0.064	0.030	25.717	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	432	LEU	0	-0.049	-0.012	25.465	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	433	ILE	0	-0.006	-0.009	22.931	0.029	0.029	0.000	0.000	0.000	0.000
307	A	434	GLY	0	0.009	0.000	22.076	0.006	0.006	0.000	0.000	0.000	0.000
308	A	435	VAL	0	-0.017	0.002	23.808	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	436	ILE	0	0.017	0.022	24.582	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	437	THR	0	-0.030	-0.046	25.856	0.005	0.005	0.000	0.000	0.000	0.000
311	A	438	HIS	0	0.059	0.023	28.172	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	439	GLN	0	-0.052	-0.029	29.008	0.001	0.001	0.000	0.000	0.000	0.000
313	A	440	GLY	0	0.054	0.015	31.454	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	441	ALA	0	0.012	0.015	34.887	0.007	0.007	0.000	0.000	0.000	0.000
315	A	442	ASN	0	-0.056	-0.038	37.912	0.003	0.003	0.000	0.000	0.000	0.000
316	A	443	SER	0	0.046	0.016	36.318	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	444	GLU	-1	-0.838	-0.888	36.722	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	445	SER	0	-0.019	-0.027	36.876	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	446	GLY	0	0.001	-0.002	33.260	0.005	0.005	0.000	0.000	0.000	0.000
320	A	447	HIS	1	0.786	0.818	24.591	0.119	0.119	0.000	0.000	0.000	0.000
321	A	448	TYR	0	0.032	-0.035	28.220	0.013	0.013	0.000	0.000	0.000	0.000
322	A	449	GLN	0	-0.030	-0.011	23.096	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	450	ALA	0	0.040	0.027	21.989	0.014	0.014	0.000	0.000	0.000	0.000
324	A	451	PHE	0	-0.030	-0.018	20.070	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	452	ILE	0	-0.001	0.001	18.329	0.009	0.009	0.000	0.000	0.000	0.000
326	A	453	ARG	1	0.788	0.882	17.630	-0.290	-0.290	0.000	0.000	0.000	0.000
327	A	454	ASP	-1	-0.752	-0.854	12.741	0.721	0.721	0.000	0.000	0.000	0.000
328	A	455	GLU	-1	-0.807	-0.884	15.724	0.235	0.235	0.000	0.000	0.000	0.000
329	A	456	LEU	0	-0.026	0.004	13.864	0.007	0.007	0.000	0.000	0.000	0.000
330	A	457	ASP	-1	-0.862	-0.933	13.745	0.798	0.798	0.000	0.000	0.000	0.000
331	A	458	GLU	-1	-0.842	-0.919	15.847	0.294	0.294	0.000	0.000	0.000	0.000
332	A	459	ASN	0	-0.007	-0.003	16.888	-0.120	-0.120	0.000	0.000	0.000	0.000
333	A	460	LYS	1	0.820	0.929	9.890	-0.996	-0.996	0.000	0.000	0.000	0.000
334	A	461	TRP	0	0.035	0.004	15.890	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	462	TYR	0	-0.031	-0.039	10.410	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	463	LYS	1	0.849	0.940	15.413	0.095	0.095	0.000	0.000	0.000	0.000
337	A	464	PHE	0	0.022	-0.007	15.859	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	465	ASN	0	0.032	0.011	18.918	0.036	0.036	0.000	0.000	0.000	0.000
339	A	466	ASP	-1	-0.798	-0.889	20.636	-0.190	-0.190	0.000	0.000	0.000	0.000
340	A	467	ASP	-1	-0.788	-0.883	18.411	-0.306	-0.306	0.000	0.000	0.000	0.000
341	A	468	LYS	1	0.852	0.922	16.523	0.253	0.253	0.000	0.000	0.000	0.000
342	A	469	VAL	0	-0.002	0.001	12.929	0.047	0.047	0.000	0.000	0.000	0.000
343	A	470	SER	0	-0.035	-0.014	12.673	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	471	VAL	0	-0.005	-0.007	10.131	0.051	0.051	0.000	0.000	0.000	0.000
345	A	472	VAL	0	-0.056	-0.029	13.329	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	473	GLU	-1	-0.863	-0.928	16.488	0.206	0.206	0.000	0.000	0.000	0.000
347	A	474	LYS	1	0.853	0.896	18.423	-0.223	-0.223	0.000	0.000	0.000	0.000
348	A	475	GLU	-1	-0.761	-0.877	21.684	0.175	0.175	0.000	0.000	0.000	0.000
349	A	476	LYS	1	0.809	0.919	20.866	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	477	ILE	0	0.001	0.007	20.414	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	478	GLU	-1	-0.768	-0.879	24.112	0.138	0.138	0.000	0.000	0.000	0.000
352	A	479	SER	0	-0.108	-0.069	25.636	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	480	LEU	0	-0.019	-0.002	24.058	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	481	ALA	0	0.048	0.034	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	482	GLY	0	0.016	0.014	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	483	GLY	0	0.012	-0.004	33.107	0.006	0.006	0.000	0.000	0.000	0.000
357	A	484	GLY	0	0.009	0.028	34.800	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	485	GLU	-1	-0.924	-0.962	35.358	-0.044	-0.044	0.000	0.000	0.000	0.000
359	A	486	SER	0	-0.007	-0.015	30.625	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	487	ASP	-1	-0.821	-0.896	25.477	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	488	SER	0	-0.029	-0.020	28.770	0.010	0.010	0.000	0.000	0.000	0.000
362	A	489	ALA	0	0.014	-0.002	29.129	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	490	LEU	0	-0.060	-0.014	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	491	ILE	0	0.028	0.015	30.260	0.001	0.001	0.000	0.000	0.000	0.000
365	A	492	LEU	0	-0.020	0.004	28.366	0.002	0.002	0.000	0.000	0.000	0.000
366	A	493	MET	0	0.002	0.013	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	494	TYR	0	0.035	-0.006	27.068	0.012	0.012	0.000	0.000	0.000	0.000
368	A	495	LYS	1	0.889	0.946	24.752	-0.258	-0.258	0.000	0.000	0.000	0.000
369	A	496	GLY	0	0.039	0.018	28.896	0.008	0.008	0.000	0.000	0.000	0.000
370	A	497	PHE	0	-0.063	-0.038	29.824	0.016	0.016	0.000	0.000	0.000	0.000
371	A	498	GLY	0	0.059	0.028	29.276	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	499	LEU	0	-0.063	-0.018	25.991	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:GLN)