FMO DATABASE

FMODB ID: 3QYZL

Calculation Name: 3VJJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q913E4

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3904389.71848
FMO2-HF: Nuclear repulsion	3792568.093196
FMO2-HF: Total energy	-111821.625285
FMO2-MP2: Total energy	-112151.132502

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:25:GLN)

Summations of interaction energy for fragment #1(A:25: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.
-27.481	-16.647	2.593	-5.868	-7.558	-0.034

Interaction energy analysis for fragmet #1(A:25:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.021

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	27	ARG	1	0.809	0.913	3.259	-1.331	2.576	0.156	-2.198	-1.864	0.001
4	A	28	ARG	1	0.762	0.859	2.506	8.365	9.142	1.421	-0.598	-1.600	-0.003
5	A	29	THR	0	0.023	0.030	6.236	-0.653	-0.653	0.000	0.000	0.000	0.000
6	A	30	PHE	0	0.046	0.029	8.867	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	31	GLY	0	0.009	0.006	9.591	0.314	0.314	0.000	0.000	0.000	0.000
8	A	32	SER	0	-0.109	-0.058	7.792	0.241	0.241	0.000	0.000	0.000	0.000
9	A	33	TYR	0	0.001	-0.022	7.736	-0.486	-0.486	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.913	0.929	3.460	-4.280	-3.608	0.013	-0.246	-0.438	0.001
11	A	35	ILE	0	-0.014	-0.002	7.723	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.930	-0.957	8.748	3.020	3.020	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.787	-0.874	11.552	0.532	0.532	0.000	0.000	0.000	0.000
14	A	38	LEU	0	-0.004	-0.001	15.155	0.087	0.087	0.000	0.000	0.000	0.000
15	A	39	THR	0	0.017	-0.009	16.855	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.052	-0.018	20.425	0.004	0.004	0.000	0.000	0.000	0.000
17	A	41	LYS	1	1.024	1.001	23.105	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	63	THR	0	-0.050	-0.016	24.575	0.005	0.005	0.000	0.000	0.000	0.000
19	A	64	LYS	1	0.891	0.927	20.052	-0.650	-0.650	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.903	0.968	18.954	-0.380	-0.380	0.000	0.000	0.000	0.000
21	A	66	ILE	0	0.075	0.014	15.519	0.059	0.059	0.000	0.000	0.000	0.000
22	A	67	PRO	0	-0.056	-0.006	11.744	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	68	LEU	0	0.033	0.013	11.203	0.145	0.145	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.032	-0.022	7.570	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	70	ASP	-1	-0.768	-0.845	4.099	-3.554	-3.385	-0.001	-0.060	-0.109	0.000
26	A	71	ASP	-1	-0.697	-0.844	7.352	-0.392	-0.392	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.028	0.050	6.366	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	73	ILE	0	0.007	-0.023	7.055	-0.501	-0.501	0.000	0.000	0.000	0.000
29	A	74	PHE	0	0.004	0.003	8.022	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	75	GLU	-1	-0.748	-0.851	2.499	-25.014	-20.907	0.968	-2.534	-2.541	-0.034
31	A	76	LEU	0	-0.032	-0.003	6.791	0.072	0.072	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.006	-0.018	9.130	0.243	0.243	0.000	0.000	0.000	0.000
33	A	78	ASN	0	-0.015	-0.001	9.213	0.322	0.322	0.000	0.000	0.000	0.000
34	A	79	TYR	0	-0.008	-0.040	3.831	0.373	0.548	-0.001	-0.018	-0.157	0.000
35	A	80	LEU	0	-0.044	-0.021	10.554	0.250	0.250	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.048	0.028	14.000	0.128	0.128	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.875	-0.936	10.994	-1.456	-1.456	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.025	-0.006	14.156	0.075	0.075	0.000	0.000	0.000	0.000
39	A	84	THR	0	-0.116	-0.043	10.469	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.004	-0.026	13.257	0.057	0.057	0.000	0.000	0.000	0.000
41	A	86	PHE	0	0.003	-0.008	11.988	-0.293	-0.293	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.876	-0.919	11.005	-1.629	-1.629	0.000	0.000	0.000	0.000
43	A	88	LYS	1	0.921	0.963	10.436	1.208	1.208	0.000	0.000	0.000	0.000
44	A	89	THR	0	-0.026	-0.007	7.197	-0.524	-0.524	0.000	0.000	0.000	0.000
45	A	90	CYS	0	0.012	-0.004	3.190	1.238	1.709	0.032	-0.096	-0.407	0.000
46	A	91	TYR	0	0.002	-0.004	5.238	0.887	0.964	-0.001	-0.002	-0.074	0.000
47	A	92	CYS	0	0.003	0.030	8.059	0.758	0.758	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.073	0.032	10.286	0.114	0.114	0.000	0.000	0.000	0.000
49	A	94	PHE	0	-0.018	-0.008	8.411	0.252	0.252	0.000	0.000	0.000	0.000
50	A	95	ASN	0	-0.023	-0.025	13.738	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	96	TYR	0	-0.035	-0.024	11.147	0.021	0.021	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.072	0.036	17.896	0.010	0.010	0.000	0.000	0.000	0.000
53	A	98	HIS	0	-0.022	0.010	19.760	0.030	0.030	0.000	0.000	0.000	0.000
54	A	99	LEU	0	-0.014	-0.036	15.820	0.021	0.021	0.000	0.000	0.000	0.000
55	A	100	PRO	0	0.020	0.004	19.762	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	101	ASN	0	-0.034	-0.020	20.835	0.025	0.025	0.000	0.000	0.000	0.000
57	A	102	LEU	0	0.077	0.043	13.264	0.016	0.016	0.000	0.000	0.000	0.000
58	A	103	GLU	-1	-0.917	-0.955	16.096	-1.022	-1.022	0.000	0.000	0.000	0.000
59	A	104	ARG	1	0.897	0.928	17.303	0.494	0.494	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.765	-0.868	19.568	-0.625	-0.625	0.000	0.000	0.000	0.000
61	A	106	PHE	0	0.008	-0.003	11.334	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	107	ASN	0	0.076	0.025	16.402	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	108	VAL	0	0.034	0.024	18.135	0.006	0.006	0.000	0.000	0.000	0.000
64	A	109	ALA	0	-0.009	-0.004	17.653	0.020	0.020	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.046	-0.036	14.903	0.008	0.008	0.000	0.000	0.000	0.000
66	A	111	ILE	0	0.028	0.017	17.305	0.013	0.013	0.000	0.000	0.000	0.000
67	A	112	TYR	0	0.073	0.051	20.363	0.034	0.034	0.000	0.000	0.000	0.000
68	A	113	VAL	0	-0.078	-0.033	16.828	0.036	0.036	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.837	0.909	17.392	0.794	0.794	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.905	-0.957	19.602	-0.478	-0.478	0.000	0.000	0.000	0.000
71	A	116	ASN	0	-0.040	-0.024	22.442	0.059	0.059	0.000	0.000	0.000	0.000
72	A	117	PHE	0	0.023	-0.004	19.643	0.030	0.030	0.000	0.000	0.000	0.000
73	A	118	GLU	-1	-0.799	-0.885	21.865	-0.536	-0.536	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.013	0.002	24.183	0.040	0.040	0.000	0.000	0.000	0.000
75	A	120	CYS	0	-0.099	-0.049	24.698	0.038	0.038	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.094	-0.055	23.004	0.024	0.024	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.906	-0.931	26.312	-0.282	-0.282	0.000	0.000	0.000	0.000
78	A	123	ASN	0	-0.119	-0.057	29.097	0.022	0.022	0.000	0.000	0.000	0.000
79	A	124	LEU	0	-0.063	-0.043	28.426	0.029	0.029	0.000	0.000	0.000	0.000
80	A	125	ASP	-1	-0.823	-0.902	29.187	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.079	0.056	25.096	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	127	LYS	1	0.722	0.828	25.860	0.167	0.167	0.000	0.000	0.000	0.000
83	A	128	ASP	-1	-0.946	-0.955	21.292	-0.248	-0.248	0.000	0.000	0.000	0.000
84	A	164	GLU	-1	-0.902	-0.941	16.355	-0.591	-0.591	0.000	0.000	0.000	0.000
85	A	165	LYS	1	0.832	0.903	15.637	0.088	0.088	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.905	-0.948	9.988	-0.668	-0.668	0.000	0.000	0.000	0.000
87	A	167	GLU	-1	-0.906	-0.957	13.608	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	168	ASN	0	0.031	0.028	13.205	0.066	0.066	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.027	-0.042	16.336	0.088	0.088	0.000	0.000	0.000	0.000
90	A	170	LYS	1	0.856	0.927	16.317	0.732	0.732	0.000	0.000	0.000	0.000
91	A	171	PRO	0	0.022	0.025	20.370	0.026	0.026	0.000	0.000	0.000	0.000
92	A	172	VAL	0	-0.027	0.016	22.548	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.010	-0.033	24.993	0.039	0.039	0.000	0.000	0.000	0.000
94	A	174	PRO	0	0.023	0.014	24.821	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	175	LYN	0	0.012	0.038	16.793	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.008	0.024	21.503	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	177	VAL	0	-0.052	-0.043	17.726	0.001	0.001	0.000	0.000	0.000	0.000
98	A	178	THR	0	-0.039	-0.039	19.497	0.025	0.025	0.000	0.000	0.000	0.000
99	A	179	PRO	0	0.026	0.035	17.874	0.028	0.028	0.000	0.000	0.000	0.000
100	A	180	LYS	1	0.872	0.920	19.391	0.224	0.224	0.000	0.000	0.000	0.000
101	A	181	GLU	-1	-0.781	-0.876	19.946	-0.351	-0.351	0.000	0.000	0.000	0.000
102	A	182	GLU	-1	-0.862	-0.949	19.684	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	183	LYS	1	0.816	0.900	22.631	0.143	0.143	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.871	0.930	23.841	0.267	0.267	0.000	0.000	0.000	0.000
105	A	185	THR	0	-0.040	-0.013	24.379	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	186	VAL	0	0.033	0.029	21.667	0.015	0.015	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.908	-0.955	23.003	-0.309	-0.309	0.000	0.000	0.000	0.000
108	A	188	MET	0	0.020	0.041	20.414	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	189	SER	0	0.055	-0.007	22.330	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	190	LEU	0	-0.013	0.003	18.079	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	191	LEU	0	-0.028	-0.009	21.561	0.028	0.028	0.000	0.000	0.000	0.000
112	A	192	PRO	0	0.058	0.032	25.082	0.025	0.025	0.000	0.000	0.000	0.000
113	A	193	ILE	0	0.014	0.015	27.899	0.030	0.030	0.000	0.000	0.000	0.000
114	A	194	LEU	0	-0.127	-0.054	25.650	0.022	0.022	0.000	0.000	0.000	0.000
115	A	195	ASN	0	-0.033	-0.034	29.616	0.020	0.020	0.000	0.000	0.000	0.000
116	A	196	ARG	1	0.888	0.938	31.776	0.216	0.216	0.000	0.000	0.000	0.000
117	A	197	GLU	-1	-0.905	-0.949	32.813	-0.217	-0.217	0.000	0.000	0.000	0.000
118	A	198	SER	0	-0.016	-0.001	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.895	-0.931	33.716	-0.220	-0.220	0.000	0.000	0.000	0.000
120	A	200	GLU	-1	-0.934	-0.975	34.217	-0.238	-0.238	0.000	0.000	0.000	0.000
121	A	201	SER	0	0.006	0.016	32.627	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	202	LEU	0	0.008	0.009	32.270	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	203	SER	0	-0.038	-0.038	31.902	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	204	SER	0	0.043	0.002	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	205	GLU	-1	-0.841	-0.904	28.900	-0.348	-0.348	0.000	0.000	0.000	0.000
126	A	206	ILE	0	0.013	0.012	27.489	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.003	-0.010	27.063	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	208	GLU	-1	-0.993	-0.978	26.149	-0.467	-0.467	0.000	0.000	0.000	0.000
129	A	209	GLY	0	0.064	0.006	23.492	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	210	GLU	-1	-0.858	-0.956	22.573	-0.452	-0.452	0.000	0.000	0.000	0.000
131	A	211	ALA	0	-0.025	-0.018	23.334	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	212	ALA	0	0.007	0.021	21.076	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	213	VAL	0	0.000	0.000	18.030	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	214	VAL	0	0.017	0.009	18.987	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	215	ASN	0	-0.067	-0.045	20.705	0.028	0.028	0.000	0.000	0.000	0.000
136	A	216	VAL	0	0.026	0.011	15.383	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	217	PHE	0	0.004	-0.004	15.893	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	218	LYS	1	0.861	0.931	17.213	0.427	0.427	0.000	0.000	0.000	0.000
139	A	219	MET	0	-0.053	-0.022	16.488	0.006	0.006	0.000	0.000	0.000	0.000
140	A	220	TYR	0	0.015	0.028	7.812	0.149	0.149	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.027	-0.008	14.346	0.049	0.049	0.000	0.000	0.000	0.000
142	A	222	LYS	1	0.898	0.937	16.510	0.435	0.435	0.000	0.000	0.000	0.000
143	A	223	GLY	0	0.031	0.020	13.637	0.073	0.073	0.000	0.000	0.000	0.000
144	A	224	PHE	0	0.009	-0.002	12.792	0.122	0.122	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.061	-0.033	13.883	0.117	0.117	0.000	0.000	0.000	0.000
146	A	226	MET	0	-0.022	-0.013	16.587	0.078	0.078	0.000	0.000	0.000	0.000
147	A	227	TYR	0	-0.006	0.002	9.386	0.086	0.086	0.000	0.000	0.000	0.000
148	A	228	LEU	0	0.040	0.022	14.672	0.108	0.108	0.000	0.000	0.000	0.000
149	A	229	GLY	0	-0.056	-0.034	16.251	0.072	0.072	0.000	0.000	0.000	0.000
150	A	230	GLU	-1	-0.926	-0.956	17.037	0.040	0.040	0.000	0.000	0.000	0.000
151	A	231	ASN	0	-0.123	-0.061	14.489	0.149	0.149	0.000	0.000	0.000	0.000
152	A	232	PRO	0	-0.027	-0.017	15.987	0.024	0.024	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.040	0.021	14.374	0.042	0.042	0.000	0.000	0.000	0.000
154	A	234	SER	0	0.020	0.019	17.692	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	235	TYR	0	-0.046	-0.060	16.770	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	236	ASP	-1	-0.746	-0.868	17.105	0.162	0.162	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.972	0.985	19.174	-0.237	-0.237	0.000	0.000	0.000	0.000
158	A	238	GLN	0	-0.117	-0.066	20.228	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	239	LEU	0	-0.025	0.003	14.900	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	240	ASN	0	-0.002	0.007	18.486	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	241	ILE	0	0.009	0.014	17.420	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	242	GLU	-1	-0.786	-0.865	18.591	-0.167	-0.167	0.000	0.000	0.000	0.000
163	A	243	LYS	1	0.793	0.886	12.482	0.446	0.446	0.000	0.000	0.000	0.000
164	A	244	TYR	0	0.045	0.031	12.041	-0.153	-0.153	0.000	0.000	0.000	0.000
165	A	245	ARG	1	0.788	0.900	17.056	0.176	0.176	0.000	0.000	0.000	0.000
166	A	246	PRO	0	0.019	0.015	18.504	0.003	0.003	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.066	0.030	14.313	0.009	0.009	0.000	0.000	0.000	0.000
168	A	248	LEU	0	-0.003	0.015	18.997	0.026	0.026	0.000	0.000	0.000	0.000
169	A	249	ILE	0	0.016	0.001	21.599	0.026	0.026	0.000	0.000	0.000	0.000
170	A	250	SER	0	0.026	0.012	21.716	0.010	0.010	0.000	0.000	0.000	0.000
171	A	251	ILE	0	-0.057	-0.026	19.389	0.022	0.022	0.000	0.000	0.000	0.000
172	A	252	ILE	0	-0.061	-0.034	23.648	0.025	0.025	0.000	0.000	0.000	0.000
173	A	253	GLY	0	0.011	0.007	26.807	0.022	0.022	0.000	0.000	0.000	0.000
174	A	254	TYR	0	0.057	0.011	26.127	0.018	0.018	0.000	0.000	0.000	0.000
175	A	255	GLU	-1	-0.831	-0.918	26.865	-0.307	-0.307	0.000	0.000	0.000	0.000
176	A	256	HIS	0	-0.003	0.003	29.340	0.013	0.013	0.000	0.000	0.000	0.000
177	A	257	LEU	0	-0.014	0.014	31.445	0.015	0.015	0.000	0.000	0.000	0.000
178	A	258	ILE	0	-0.008	-0.001	29.892	0.014	0.014	0.000	0.000	0.000	0.000
179	A	259	GLY	0	0.026	0.014	33.029	0.005	0.005	0.000	0.000	0.000	0.000
180	A	260	THR	0	-0.078	-0.054	34.777	0.015	0.015	0.000	0.000	0.000	0.000
181	A	261	ARG	1	0.816	0.898	36.627	0.216	0.216	0.000	0.000	0.000	0.000
182	A	262	VAL	0	0.023	0.005	35.173	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	263	PRO	0	-0.026	0.019	34.149	0.008	0.008	0.000	0.000	0.000	0.000
184	A	264	ASN	0	0.020	-0.020	36.093	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	265	LYS	1	0.816	0.923	30.056	0.269	0.269	0.000	0.000	0.000	0.000
186	A	266	GLU	-1	-0.772	-0.858	34.583	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	267	VAL	0	-0.001	0.001	30.162	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	268	ASN	0	0.012	-0.003	26.799	0.015	0.015	0.000	0.000	0.000	0.000
189	A	269	HIS	0	0.046	0.021	28.366	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	270	ILE	0	0.040	0.030	23.948	0.005	0.005	0.000	0.000	0.000	0.000
191	A	271	PHE	0	0.036	0.003	21.147	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	272	TYR	0	0.039	0.000	24.803	0.004	0.004	0.000	0.000	0.000	0.000
193	A	273	GLN	0	0.006	0.013	27.260	0.006	0.006	0.000	0.000	0.000	0.000
194	A	274	LEU	0	0.001	-0.007	20.801	0.011	0.011	0.000	0.000	0.000	0.000
195	A	275	ALA	0	0.012	0.021	23.463	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	276	THR	0	-0.071	-0.028	24.938	0.012	0.012	0.000	0.000	0.000	0.000
197	A	277	PHE	0	-0.061	-0.032	26.736	0.017	0.017	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.790	-0.892	22.321	-0.168	-0.168	0.000	0.000	0.000	0.000
199	A	279	ASN	0	0.010	-0.020	21.956	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	280	TYR	0	-0.022	-0.003	22.493	0.023	0.023	0.000	0.000	0.000	0.000
201	A	281	PRO	0	0.033	0.005	21.523	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	282	PHE	0	0.006	-0.007	13.916	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	283	ASP	-1	-0.850	-0.927	19.827	0.074	0.074	0.000	0.000	0.000	0.000
204	A	284	LEU	0	-0.001	-0.014	22.455	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	285	LEU	0	-0.003	0.004	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	286	ARG	1	0.796	0.891	18.553	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	287	PHE	0	-0.072	-0.024	22.698	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	288	GLN	0	0.015	-0.012	26.327	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	289	LEU	0	-0.036	0.004	22.143	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	290	SER	0	-0.067	0.009	26.074	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	291	SER	0	0.017	-0.020	28.479	0.007	0.007	0.000	0.000	0.000	0.000
212	A	292	LEU	0	0.022	0.007	26.546	0.011	0.011	0.000	0.000	0.000	0.000
213	A	293	ILE	0	-0.033	-0.016	30.966	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	294	SER	0	0.008	0.001	32.963	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	295	THR	0	0.002	-0.007	34.149	0.007	0.007	0.000	0.000	0.000	0.000
216	A	296	PRO	0	0.036	0.023	35.681	0.004	0.004	0.000	0.000	0.000	0.000
217	A	297	ALA	0	0.058	0.025	38.983	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	298	LEU	0	0.034	0.015	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	299	ILE	0	-0.013	-0.015	35.942	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	300	ARG	1	0.882	0.922	37.671	0.134	0.134	0.000	0.000	0.000	0.000
221	A	301	GLU	-1	-0.945	-0.962	39.476	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	302	LYS	1	0.752	0.844	40.217	0.098	0.098	0.000	0.000	0.000	0.000
223	A	303	ILE	0	-0.040	-0.018	35.326	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	304	ALA	0	0.013	0.030	38.541	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	305	LYS	1	0.915	0.951	41.013	0.092	0.092	0.000	0.000	0.000	0.000
226	A	306	GLU	-1	-0.812	-0.864	40.548	-0.102	-0.102	0.000	0.000	0.000	0.000
227	A	307	GLY	0	0.087	0.048	37.110	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	308	LEU	0	-0.006	-0.014	30.058	0.008	0.008	0.000	0.000	0.000	0.000
229	A	309	PHE	0	-0.003	-0.022	28.459	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	310	LYS	1	0.839	0.919	34.101	0.112	0.112	0.000	0.000	0.000	0.000
231	A	311	ILE	0	-0.007	-0.009	34.591	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	312	ILE	0	0.007	0.006	36.111	0.010	0.010	0.000	0.000	0.000	0.000
233	A	313	THR	0	0.025	0.020	36.876	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	324	THR	0	-0.038	-0.019	32.077	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	325	VAL	0	0.028	0.011	29.577	0.009	0.009	0.000	0.000	0.000	0.000
236	A	326	LEU	0	-0.025	-0.013	31.371	0.001	0.001	0.000	0.000	0.000	0.000
237	A	327	PHE	0	0.044	0.015	29.020	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.799	0.881	31.574	0.144	0.144	0.000	0.000	0.000	0.000
239	A	329	GLY	0	-0.084	0.000	32.670	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	330	ILE	0	0.058	0.000	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	331	ASN	0	0.047	0.005	33.050	0.000	0.000	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.058	0.028	35.216	0.008	0.008	0.000	0.000	0.000	0.000
243	A	333	SER	0	-0.087	-0.041	32.956	0.003	0.003	0.000	0.000	0.000	0.000
244	A	334	GLU	-1	-0.743	-0.859	34.472	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	335	SER	0	0.000	0.002	29.790	0.003	0.003	0.000	0.000	0.000	0.000
246	A	336	PHE	0	0.036	0.013	28.448	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	337	LEU	0	-0.019	0.006	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	338	ASN	0	-0.054	-0.033	23.644	0.019	0.019	0.000	0.000	0.000	0.000
249	A	339	ILE	0	0.050	0.036	22.136	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	340	LYS	1	0.836	0.918	18.210	0.236	0.236	0.000	0.000	0.000	0.000
251	A	341	ARG	1	0.973	0.983	17.573	0.154	0.154	0.000	0.000	0.000	0.000
252	A	342	TYR	0	-0.089	-0.055	12.241	0.037	0.037	0.000	0.000	0.000	0.000
253	A	343	ARG	1	0.915	0.947	12.425	0.107	0.107	0.000	0.000	0.000	0.000
254	A	344	LYS	1	0.903	0.938	3.525	1.203	1.514	0.007	-0.097	-0.220	0.001
255	A	345	PHE	0	-0.010	-0.005	9.190	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	346	LYS	1	0.998	0.978	4.355	-1.414	-1.246	-0.001	-0.019	-0.148	0.000
257	A	347	THR	0	0.051	0.020	5.680	-0.709	-0.709	0.000	0.000	0.000	0.000
258	A	348	ARG	1	0.939	0.978	8.392	-1.500	-1.500	0.000	0.000	0.000	0.000
259	A	349	ILE	0	0.009	-0.006	11.541	-0.119	-0.119	0.000	0.000	0.000	0.000
260	A	350	VAL	0	-0.027	0.006	8.274	-0.126	-0.126	0.000	0.000	0.000	0.000
261	A	351	GLY	0	0.050	0.034	11.405	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	352	ASN	0	-0.022	-0.039	12.263	0.248	0.248	0.000	0.000	0.000	0.000
263	A	353	VAL	0	0.004	0.000	13.829	-0.128	-0.128	0.000	0.000	0.000	0.000
264	A	354	ASP	-1	-0.846	-0.909	12.466	0.857	0.857	0.000	0.000	0.000	0.000
265	A	355	CYS	0	-0.040	-0.018	15.334	-0.098	-0.098	0.000	0.000	0.000	0.000
266	A	356	VAL	0	-0.076	-0.028	17.930	-0.074	-0.074	0.000	0.000	0.000	0.000
267	A	357	ILE	0	0.018	0.001	20.800	0.001	0.001	0.000	0.000	0.000	0.000
268	A	358	LYS	1	0.949	0.977	21.430	-0.505	-0.505	0.000	0.000	0.000	0.000
269	A	359	SER	0	-0.001	0.000	25.560	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	360	ASP	-1	-0.882	-0.925	29.295	0.283	0.283	0.000	0.000	0.000	0.000
271	A	361	PHE	0	0.016	-0.019	29.869	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	362	SER	0	-0.038	-0.016	34.175	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	363	SER	0	-0.021	-0.014	36.827	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	364	LEU	0	-0.069	-0.015	36.600	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	365	LYS	1	0.969	0.973	39.906	-0.147	-0.147	0.000	0.000	0.000	0.000
276	A	366	LEU	0	0.010	0.001	39.294	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	367	ASP	-1	-0.976	-0.969	43.508	0.156	0.156	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:25:GLN)