FMO DATABASE

FMODB ID: J3JY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3904081.666512
FMO2-HF: Nuclear repulsion	3792264.728807
FMO2-HF: Total energy	-111816.937704
FMO2-MP2: Total energy	-112146.865193

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.
-11.645	-4.026	1.892	-3.541	-5.968	-0.006

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 : -0.029 / q_NPA : -0.020

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	0.923	0.969	2.844	2.663	5.905	1.736	-2.062	-2.916	-0.001
4	A	28	ARG	1	0.852	0.925	3.099	3.737	4.661	0.020	-0.239	-0.705	0.002
5	A	29	THR	0	-0.013	0.020	6.016	-1.137	-1.137	0.000	0.000	0.000	0.000
6	A	30	PHE	0	0.094	0.051	9.711	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	31	GLY	0	0.022	0.000	10.813	0.120	0.120	0.000	0.000	0.000	0.000
8	A	32	SER	0	-0.107	-0.047	8.317	0.187	0.187	0.000	0.000	0.000	0.000
9	A	33	TYR	0	0.025	0.003	8.300	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.890	0.924	3.668	-5.164	-4.675	0.003	-0.110	-0.381	0.000
11	A	35	ILE	0	-0.009	-0.002	7.622	-0.350	-0.350	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.931	-0.959	7.934	1.312	1.312	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.837	-0.921	10.802	0.401	0.401	0.000	0.000	0.000	0.000
14	A	38	LEU	0	0.002	0.000	14.020	0.022	0.022	0.000	0.000	0.000	0.000
15	A	39	THR	0	-0.010	-0.024	15.964	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.040	-0.008	19.468	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	41	LYS	1	1.035	1.005	22.183	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	63	THR	0	-0.052	-0.011	23.535	0.006	0.006	0.000	0.000	0.000	0.000
19	A	64	LYS	1	0.922	0.947	18.878	-0.437	-0.437	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.899	0.967	18.171	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	66	ILE	0	0.073	0.018	14.537	0.041	0.041	0.000	0.000	0.000	0.000
22	A	67	PRO	0	-0.073	-0.014	11.283	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	68	LEU	0	0.037	0.019	10.816	0.086	0.086	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.019	-0.027	7.181	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	70	ASP	-1	-0.857	-0.928	5.035	-4.289	-4.229	-0.001	-0.001	-0.057	0.000
26	A	71	ASP	-1	-0.747	-0.857	7.675	-0.316	-0.316	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.032	0.024	6.987	-0.210	-0.210	0.000	0.000	0.000	0.000
28	A	73	ILE	0	0.005	-0.028	7.811	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	74	PHE	0	-0.003	-0.003	8.192	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	75	GLU	-1	-0.875	-0.953	3.218	-10.387	-8.878	0.065	-0.847	-0.727	-0.007
31	A	76	LEU	0	0.009	0.017	7.590	0.142	0.142	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.041	-0.032	10.195	0.164	0.164	0.000	0.000	0.000	0.000
33	A	78	ASN	0	0.026	0.022	9.169	0.253	0.253	0.000	0.000	0.000	0.000
34	A	79	TYR	0	-0.011	0.019	4.334	0.127	0.230	-0.001	-0.003	-0.099	0.000
35	A	80	LEU	0	-0.032	-0.021	10.806	0.171	0.171	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.032	0.013	14.373	0.099	0.099	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.902	-0.954	11.683	-1.242	-1.242	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.055	-0.018	14.490	0.051	0.051	0.000	0.000	0.000	0.000
39	A	84	THR	0	-0.108	-0.034	11.199	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	85	ASN	0	0.055	0.008	13.528	0.054	0.054	0.000	0.000	0.000	0.000
41	A	86	PHE	0	0.011	-0.004	12.373	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.926	-0.959	11.184	-0.941	-0.941	0.000	0.000	0.000	0.000
43	A	88	LYS	1	0.928	0.963	10.672	0.944	0.944	0.000	0.000	0.000	0.000
44	A	89	THR	0	-0.002	-0.009	7.480	-0.455	-0.455	0.000	0.000	0.000	0.000
45	A	90	CYS	0	0.053	0.010	3.161	0.881	1.377	0.046	-0.075	-0.468	0.000
46	A	91	TYR	0	-0.067	-0.033	5.318	1.142	1.226	-0.001	0.000	-0.082	0.000
47	A	92	CYS	0	-0.003	0.014	8.144	0.425	0.425	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.032	0.013	10.241	0.185	0.185	0.000	0.000	0.000	0.000
49	A	94	PHE	0	-0.040	-0.034	7.846	0.241	0.241	0.000	0.000	0.000	0.000
50	A	95	ASN	0	-0.023	-0.035	13.607	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	96	TYR	0	-0.026	0.002	11.077	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.097	0.039	17.808	0.002	0.002	0.000	0.000	0.000	0.000
53	A	98	HIS	0	-0.032	0.002	19.966	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	99	LEU	0	-0.064	-0.049	16.412	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	100	PRO	0	0.002	-0.005	20.211	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	101	ASN	0	0.008	-0.007	20.928	0.005	0.005	0.000	0.000	0.000	0.000
57	A	102	LEU	0	0.086	0.044	13.801	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	GLU	-1	-0.903	-0.950	16.062	-0.512	-0.512	0.000	0.000	0.000	0.000
59	A	104	ARG	1	0.898	0.943	17.414	0.203	0.203	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.813	-0.920	20.257	-0.306	-0.306	0.000	0.000	0.000	0.000
61	A	106	PHE	0	-0.007	-0.003	11.788	0.000	0.000	0.000	0.000	0.000	0.000
62	A	107	ASN	0	0.062	0.018	16.710	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	108	VAL	0	0.036	0.029	18.259	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	109	ALA	0	-0.012	-0.014	18.438	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.073	-0.040	15.304	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	111	ILE	0	0.055	0.024	17.563	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	112	TYR	0	0.051	0.038	20.584	0.010	0.010	0.000	0.000	0.000	0.000
68	A	113	VAL	0	-0.079	-0.022	17.132	0.015	0.015	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.964	0.987	18.150	0.678	0.678	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.899	-0.948	19.882	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	116	ASN	0	-0.040	-0.022	22.744	0.033	0.033	0.000	0.000	0.000	0.000
72	A	117	PHE	0	-0.003	-0.013	19.522	0.012	0.012	0.000	0.000	0.000	0.000
73	A	118	GLU	-1	-0.897	-0.951	22.442	-0.430	-0.430	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.013	-0.001	24.516	0.028	0.028	0.000	0.000	0.000	0.000
75	A	120	CYS	0	-0.107	-0.057	25.052	0.027	0.027	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.102	-0.059	23.289	0.015	0.015	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.882	-0.920	26.660	-0.242	-0.242	0.000	0.000	0.000	0.000
78	A	123	ASN	0	-0.091	-0.034	29.453	0.017	0.017	0.000	0.000	0.000	0.000
79	A	124	LEU	0	-0.109	-0.070	28.938	0.020	0.020	0.000	0.000	0.000	0.000
80	A	125	ASP	-1	-0.914	-0.976	29.123	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.061	0.053	25.238	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	127	LYS	1	0.807	0.898	25.934	0.211	0.211	0.000	0.000	0.000	0.000
83	A	128	ASP	-1	-0.942	-0.954	21.478	-0.322	-0.322	0.000	0.000	0.000	0.000
84	A	164	GLU	-1	-0.879	-0.915	16.329	-0.694	-0.694	0.000	0.000	0.000	0.000
85	A	165	LYS	1	0.865	0.917	15.798	0.277	0.277	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.904	-0.947	11.307	-1.102	-1.102	0.000	0.000	0.000	0.000
87	A	167	GLU	-1	-1.107	-1.074	13.270	-0.462	-0.462	0.000	0.000	0.000	0.000
88	A	168	ASN	0	0.083	0.067	14.234	0.031	0.031	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.020	-0.040	16.554	0.047	0.047	0.000	0.000	0.000	0.000
90	A	170	LYS	1	0.806	0.887	16.542	0.596	0.596	0.000	0.000	0.000	0.000
91	A	171	PRO	0	0.000	0.024	20.891	0.026	0.026	0.000	0.000	0.000	0.000
92	A	172	VAL	0	-0.018	0.021	23.290	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.005	-0.045	25.689	0.021	0.021	0.000	0.000	0.000	0.000
94	A	174	PRO	0	0.030	0.036	25.733	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	175	LYN	0	0.012	0.029	18.610	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	176	VAL	0	0.018	0.024	22.393	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	177	VAL	0	-0.028	-0.035	18.462	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	178	THR	0	-0.016	-0.025	19.960	0.043	0.043	0.000	0.000	0.000	0.000
99	A	179	PRO	0	0.044	0.048	18.314	0.001	0.001	0.000	0.000	0.000	0.000
100	A	180	LYS	1	0.916	0.931	19.451	0.344	0.344	0.000	0.000	0.000	0.000
101	A	181	GLU	-1	-0.798	-0.899	20.038	-0.503	-0.503	0.000	0.000	0.000	0.000
102	A	182	GLU	-1	-0.896	-0.957	19.300	-0.325	-0.325	0.000	0.000	0.000	0.000
103	A	183	LYS	1	0.784	0.874	22.690	0.232	0.232	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.924	0.964	25.781	0.273	0.273	0.000	0.000	0.000	0.000
105	A	185	THR	0	-0.004	-0.012	24.446	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	186	VAL	0	0.046	0.052	21.966	0.023	0.023	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.991	-0.995	23.368	-0.298	-0.298	0.000	0.000	0.000	0.000
108	A	188	MET	0	0.030	0.039	21.082	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	189	SER	0	0.028	-0.017	23.111	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	190	LEU	0	-0.017	0.007	19.241	0.005	0.005	0.000	0.000	0.000	0.000
111	A	191	LEU	0	-0.028	-0.012	22.558	0.017	0.017	0.000	0.000	0.000	0.000
112	A	192	PRO	0	0.054	0.034	26.155	0.016	0.016	0.000	0.000	0.000	0.000
113	A	193	ILE	0	0.018	0.016	28.848	0.019	0.019	0.000	0.000	0.000	0.000
114	A	194	LEU	0	-0.122	-0.045	26.785	0.018	0.018	0.000	0.000	0.000	0.000
115	A	195	ASN	0	0.023	-0.001	30.674	0.011	0.011	0.000	0.000	0.000	0.000
116	A	196	ARG	1	0.900	0.953	32.733	0.153	0.153	0.000	0.000	0.000	0.000
117	A	197	GLU	-1	-0.966	-1.000	34.270	-0.172	-0.172	0.000	0.000	0.000	0.000
118	A	198	SER	0	-0.011	0.006	33.301	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.977	-0.975	34.677	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	200	GLU	-1	-0.977	-1.001	35.105	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	201	SER	0	0.067	0.034	33.674	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.012	-0.009	32.970	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	203	SER	0	-0.019	0.009	32.493	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	SER	0	0.041	-0.009	32.498	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	205	GLU	-1	-0.865	-0.925	29.349	-0.237	-0.237	0.000	0.000	0.000	0.000
126	A	206	ILE	0	0.002	0.006	28.026	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.011	-0.013	27.739	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	208	GLU	-1	-0.986	-0.972	26.530	-0.269	-0.269	0.000	0.000	0.000	0.000
129	A	209	GLY	0	0.057	0.004	24.060	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	210	GLU	-1	-0.857	-0.955	23.328	-0.294	-0.294	0.000	0.000	0.000	0.000
131	A	211	ALA	0	-0.008	-0.009	24.323	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	212	ALA	0	0.012	0.025	21.605	0.003	0.003	0.000	0.000	0.000	0.000
133	A	213	VAL	0	-0.001	-0.005	19.380	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	214	VAL	0	0.023	0.014	20.144	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	215	ASN	0	-0.050	-0.033	21.934	0.032	0.032	0.000	0.000	0.000	0.000
136	A	216	VAL	0	0.037	0.013	16.482	0.022	0.022	0.000	0.000	0.000	0.000
137	A	217	PHE	0	0.023	0.009	16.896	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	218	LYS	1	0.929	0.959	18.499	0.206	0.206	0.000	0.000	0.000	0.000
139	A	219	MET	0	-0.063	-0.019	17.617	0.033	0.033	0.000	0.000	0.000	0.000
140	A	220	TYR	0	-0.005	0.042	9.750	0.027	0.027	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.007	0.002	15.407	0.065	0.065	0.000	0.000	0.000	0.000
142	A	222	LYS	1	0.931	0.961	17.436	0.070	0.070	0.000	0.000	0.000	0.000
143	A	223	GLY	0	0.027	0.016	14.666	0.062	0.062	0.000	0.000	0.000	0.000
144	A	224	PHE	0	0.017	-0.007	13.663	0.115	0.115	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.051	-0.024	14.698	0.072	0.072	0.000	0.000	0.000	0.000
146	A	226	MET	0	-0.028	-0.022	17.410	0.027	0.027	0.000	0.000	0.000	0.000
147	A	227	TYR	0	-0.009	0.000	10.347	0.181	0.181	0.000	0.000	0.000	0.000
148	A	228	LEU	0	0.053	0.007	15.280	0.072	0.072	0.000	0.000	0.000	0.000
149	A	229	GLY	0	-0.096	-0.048	16.700	0.034	0.034	0.000	0.000	0.000	0.000
150	A	230	GLU	-1	-0.929	-0.960	17.430	0.329	0.329	0.000	0.000	0.000	0.000
151	A	231	ASN	0	-0.062	-0.020	13.677	0.064	0.064	0.000	0.000	0.000	0.000
152	A	232	PRO	0	-0.030	-0.050	16.072	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.036	0.024	14.294	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	234	SER	0	0.031	0.016	17.499	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	235	TYR	0	-0.038	-0.044	16.298	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	236	ASP	-1	-0.779	-0.879	17.262	0.275	0.275	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.990	0.991	19.125	-0.187	-0.187	0.000	0.000	0.000	0.000
158	A	238	GLN	0	-0.135	-0.077	19.760	0.001	0.001	0.000	0.000	0.000	0.000
159	A	239	LEU	0	-0.014	0.009	14.718	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	240	ASN	0	0.022	0.032	18.618	0.000	0.000	0.000	0.000	0.000	0.000
161	A	241	ILE	0	-0.020	0.008	17.718	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	242	GLU	-1	-0.907	-0.937	19.054	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	243	LYS	1	0.816	0.899	12.685	0.650	0.650	0.000	0.000	0.000	0.000
164	A	244	TYR	0	0.051	0.027	12.638	-0.090	-0.090	0.000	0.000	0.000	0.000
165	A	245	ARG	1	0.870	0.926	17.752	0.140	0.140	0.000	0.000	0.000	0.000
166	A	246	PRO	0	0.009	0.011	19.106	0.013	0.013	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.042	0.024	15.215	0.014	0.014	0.000	0.000	0.000	0.000
168	A	248	LEU	0	-0.001	0.022	19.975	0.026	0.026	0.000	0.000	0.000	0.000
169	A	249	ILE	0	0.024	0.004	22.563	0.019	0.019	0.000	0.000	0.000	0.000
170	A	250	SER	0	0.013	-0.002	22.750	0.009	0.009	0.000	0.000	0.000	0.000
171	A	251	ILE	0	-0.046	-0.014	20.628	0.014	0.014	0.000	0.000	0.000	0.000
172	A	252	ILE	0	-0.043	-0.017	24.820	0.018	0.018	0.000	0.000	0.000	0.000
173	A	253	GLY	0	0.006	0.001	27.853	0.013	0.013	0.000	0.000	0.000	0.000
174	A	254	TYR	0	0.053	0.011	27.372	0.010	0.010	0.000	0.000	0.000	0.000
175	A	255	GLU	-1	-0.882	-0.960	28.105	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	256	HIS	0	-0.007	0.000	30.599	0.012	0.012	0.000	0.000	0.000	0.000
177	A	257	LEU	0	-0.002	0.019	32.572	0.010	0.010	0.000	0.000	0.000	0.000
178	A	258	ILE	0	-0.049	-0.018	31.132	0.010	0.010	0.000	0.000	0.000	0.000
179	A	259	GLY	0	0.044	0.021	34.281	0.006	0.006	0.000	0.000	0.000	0.000
180	A	260	THR	0	-0.054	-0.042	36.086	0.006	0.006	0.000	0.000	0.000	0.000
181	A	261	ARG	1	0.892	0.940	38.106	0.125	0.125	0.000	0.000	0.000	0.000
182	A	262	VAL	0	0.023	0.009	35.947	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	263	PRO	0	-0.038	0.013	35.196	0.007	0.007	0.000	0.000	0.000	0.000
184	A	264	ASN	0	0.019	-0.024	37.411	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	265	LYS	1	0.893	0.967	31.371	0.109	0.109	0.000	0.000	0.000	0.000
186	A	266	GLU	-1	-0.867	-0.926	35.731	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	267	VAL	0	-0.008	0.003	31.289	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	268	ASN	0	-0.001	-0.011	27.759	0.013	0.013	0.000	0.000	0.000	0.000
189	A	269	HIS	0	0.038	0.007	29.310	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	270	ILE	0	0.043	0.030	24.719	0.001	0.001	0.000	0.000	0.000	0.000
191	A	271	PHE	0	0.012	-0.007	21.802	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	272	TYR	0	0.032	-0.004	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	273	GLN	0	0.006	0.004	27.648	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	274	LEU	0	-0.018	-0.019	21.899	0.000	0.000	0.000	0.000	0.000	0.000
195	A	275	ALA	0	0.016	0.025	24.140	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	276	THR	0	-0.072	-0.002	25.690	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	277	PHE	0	-0.055	-0.029	27.184	0.004	0.004	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.820	-0.913	22.715	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	279	ASN	0	0.027	-0.021	22.363	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	280	TYR	0	-0.039	-0.008	22.863	0.022	0.022	0.000	0.000	0.000	0.000
201	A	281	PRO	0	0.036	0.008	21.860	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	282	PHE	0	0.024	-0.005	14.167	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	283	ASP	-1	-0.855	-0.933	20.068	0.137	0.137	0.000	0.000	0.000	0.000
204	A	284	LEU	0	-0.003	-0.007	22.621	0.001	0.001	0.000	0.000	0.000	0.000
205	A	285	LEU	0	0.008	0.000	20.136	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	286	ARG	1	0.792	0.920	18.288	-0.297	-0.297	0.000	0.000	0.000	0.000
207	A	287	PHE	0	-0.076	-0.032	23.113	0.000	0.000	0.000	0.000	0.000	0.000
208	A	288	GLN	0	0.052	0.005	26.694	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	289	LEU	0	-0.061	-0.007	22.911	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	290	SER	0	-0.055	0.002	26.684	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	291	SER	0	0.006	-0.012	29.133	0.005	0.005	0.000	0.000	0.000	0.000
212	A	292	LEU	0	0.009	0.004	27.276	0.002	0.002	0.000	0.000	0.000	0.000
213	A	293	ILE	0	-0.033	-0.020	31.651	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	294	SER	0	0.003	0.000	33.735	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	295	THR	0	-0.014	-0.009	34.913	0.004	0.004	0.000	0.000	0.000	0.000
216	A	296	PRO	0	0.034	0.022	36.516	0.002	0.002	0.000	0.000	0.000	0.000
217	A	297	ALA	0	0.057	0.024	39.772	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	298	LEU	0	0.040	0.014	42.700	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	299	ILE	0	0.001	-0.014	36.911	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	300	ARG	1	0.979	0.991	37.497	0.046	0.046	0.000	0.000	0.000	0.000
221	A	301	GLU	-1	-0.944	-0.961	40.426	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	302	LYS	1	0.867	0.927	41.102	0.057	0.057	0.000	0.000	0.000	0.000
223	A	303	ILE	0	-0.035	-0.007	36.225	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	304	ALA	0	-0.003	0.018	39.519	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	305	LYS	1	0.886	0.945	42.051	0.050	0.050	0.000	0.000	0.000	0.000
226	A	306	GLU	-1	-0.947	-0.972	41.277	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	307	GLY	0	0.078	0.038	38.037	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	308	LEU	0	0.023	-0.010	31.084	0.004	0.004	0.000	0.000	0.000	0.000
229	A	309	PHE	0	-0.034	-0.026	29.383	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	310	LYS	1	0.853	0.948	34.895	0.080	0.080	0.000	0.000	0.000	0.000
231	A	311	ILE	0	0.014	0.004	35.200	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	312	ILE	0	0.023	0.011	36.667	0.008	0.008	0.000	0.000	0.000	0.000
233	A	313	THR	0	0.005	0.008	37.327	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	324	THR	0	-0.042	-0.019	32.519	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	325	VAL	0	0.043	0.023	30.248	0.010	0.010	0.000	0.000	0.000	0.000
236	A	326	LEU	0	-0.041	-0.018	31.883	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	327	PHE	0	0.039	0.014	29.158	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.894	0.946	32.240	0.092	0.092	0.000	0.000	0.000	0.000
239	A	329	GLY	0	-0.092	-0.001	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	330	ILE	0	0.077	0.006	31.948	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	331	ASN	0	0.020	-0.005	33.768	0.001	0.001	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.050	0.025	35.859	0.004	0.004	0.000	0.000	0.000	0.000
243	A	333	SER	0	-0.086	-0.036	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	334	GLU	-1	-0.794	-0.923	35.120	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	335	SER	0	-0.027	-0.007	30.160	0.000	0.000	0.000	0.000	0.000	0.000
246	A	336	PHE	0	0.025	0.012	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	337	LEU	0	-0.019	-0.001	26.707	0.000	0.000	0.000	0.000	0.000	0.000
248	A	338	ASN	0	-0.003	-0.007	23.998	0.004	0.004	0.000	0.000	0.000	0.000
249	A	339	ILE	0	0.048	0.040	22.205	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	340	LYS	1	0.881	0.946	18.636	0.270	0.270	0.000	0.000	0.000	0.000
251	A	341	ARG	1	0.998	0.992	17.595	0.269	0.269	0.000	0.000	0.000	0.000
252	A	342	TYR	0	-0.115	-0.058	12.443	0.047	0.047	0.000	0.000	0.000	0.000
253	A	343	ARG	1	1.043	1.017	12.082	0.429	0.429	0.000	0.000	0.000	0.000
254	A	344	LYS	1	0.993	1.007	3.063	4.847	5.343	0.025	-0.154	-0.367	0.000
255	A	345	PHE	0	-0.003	0.007	8.200	0.175	0.175	0.000	0.000	0.000	0.000
256	A	346	LYS	1	0.976	0.964	4.018	-1.659	-1.443	0.000	-0.050	-0.166	0.000
257	A	347	THR	0	-0.006	-0.012	5.967	-0.484	-0.484	0.000	0.000	0.000	0.000
258	A	348	ARG	1	0.956	0.977	8.397	-0.550	-0.550	0.000	0.000	0.000	0.000
259	A	349	ILE	0	0.027	0.003	11.573	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	350	VAL	0	0.000	0.036	8.230	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	351	GLY	0	0.050	0.030	11.391	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	352	ASN	0	-0.009	-0.020	12.254	0.200	0.200	0.000	0.000	0.000	0.000
263	A	353	VAL	0	0.004	0.001	13.815	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	354	ASP	-1	-0.859	-0.936	12.372	0.540	0.540	0.000	0.000	0.000	0.000
265	A	355	CYS	0	-0.030	-0.008	15.385	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	356	VAL	0	-0.083	-0.026	17.924	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	357	ILE	0	0.014	0.001	20.790	0.011	0.011	0.000	0.000	0.000	0.000
268	A	358	LYS	1	0.972	0.980	21.487	-0.363	-0.363	0.000	0.000	0.000	0.000
269	A	359	SER	0	-0.022	-0.012	25.547	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	360	ASP	-1	-0.911	-0.956	29.281	0.206	0.206	0.000	0.000	0.000	0.000
271	A	361	PHE	0	0.028	-0.011	30.578	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	362	SER	0	-0.030	0.002	34.157	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	363	SER	0	-0.015	-0.006	36.808	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	364	LEU	0	-0.047	-0.003	36.417	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	365	LYS	1	0.952	0.961	39.888	-0.103	-0.103	0.000	0.000	0.000	0.000
276	A	366	LEU	0	0.021	0.009	39.158	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	367	ASP	-1	-0.983	-0.974	43.486	0.107	0.107	0.000	0.000	0.000	0.000

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