FMO DATABASE

FMODB ID: MVV2Z

Calculation Name: 4WU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97M41

Base Structure: X-ray

Registration Date: 2023-06-21

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	360
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6556221.337457
FMO2-HF: Nuclear repulsion	6412146.236684
FMO2-HF: Total energy	-144075.100773
FMO2-MP2: Total energy	-144501.968608

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:2:GLN)

Summations of interaction energy for fragment #1(A:2: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.
-11.329	-5.935	6.361	-3.641	-8.112	-0.01

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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	4	TYR	0	0.096	0.028	2.171	-8.412	-4.676	5.343	-2.871	-6.207	-0.019
4	A	5	SER	0	-0.005	-0.033	3.932	1.148	1.377	0.004	-0.015	-0.217	0.000
5	A	6	LYS	1	0.850	0.922	6.484	-1.038	-1.038	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.013	0.022	2.729	-2.068	-0.639	1.014	-0.755	-1.688	0.009
7	A	8	MET	0	0.028	0.039	5.963	0.162	0.162	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.017	0.009	8.412	0.153	0.153	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.747	-0.849	9.292	1.135	1.135	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.014	-0.016	8.693	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.031	-0.022	11.288	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.028	-0.016	14.102	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.012	-0.007	13.379	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.787	0.892	11.725	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.062	-0.024	16.573	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.019	0.001	16.406	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.011	-0.007	19.531	0.030	0.030	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.013	-0.020	18.890	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.011	-0.006	23.383	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.771	-0.828	27.053	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.792	0.886	26.855	0.169	0.169	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.050	0.022	28.800	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.006	-0.016	26.806	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.059	0.021	25.010	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.797	-0.896	22.187	-0.241	-0.241	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.095	-0.060	21.186	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.070	0.034	21.498	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.005	0.010	19.324	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.001	-0.013	16.036	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.029	-0.014	16.998	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.784	-0.919	18.832	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.007	-0.006	15.488	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.003	-0.013	14.219	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.012	0.009	15.361	0.087	0.087	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.782	0.890	14.677	0.179	0.179	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.010	0.005	10.427	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.098	-0.043	12.962	0.167	0.167	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.763	-0.838	15.963	0.060	0.060	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.002	-0.013	7.487	0.280	0.280	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.058	-0.057	10.782	0.124	0.124	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.841	0.916	13.445	-0.366	-0.366	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.785	-0.895	13.657	0.859	0.859	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.904	0.911	16.214	-0.319	-0.319	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.817	0.917	11.976	-1.037	-1.037	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.047	-0.058	11.199	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.006	0.018	17.256	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.790	-0.879	20.704	0.227	0.227	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.032	0.007	18.719	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.009	0.008	18.663	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.004	0.004	21.933	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.889	0.966	21.513	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.061	-0.038	22.351	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.010	0.011	25.016	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.810	-0.909	27.328	0.059	0.059	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.073	-0.035	27.835	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.041	-0.020	26.659	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.028	-0.001	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.036	0.021	33.384	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.844	-0.943	35.783	0.052	0.052	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.860	-0.920	38.066	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.017	-0.006	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.085	-0.047	37.842	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.010	-0.009	33.030	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.033	-0.023	34.184	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.013	-0.004	33.654	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.057	-0.042	34.674	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.926	0.972	36.259	0.068	0.068	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.006	0.031	39.043	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.848	-0.956	40.776	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.905	-0.954	38.492	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.014	-0.020	39.782	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.045	0.028	33.324	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.025	0.021	32.708	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.813	-0.918	30.091	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.041	-0.014	30.243	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.021	0.017	32.043	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.023	0.023	24.325	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.015	-0.022	26.327	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.041	0.011	27.567	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.753	0.877	24.651	0.236	0.236	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.043	0.035	21.814	0.022	0.022	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.016	-0.001	24.832	0.028	0.028	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.014	0.001	27.799	0.019	0.019	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.041	-0.022	21.949	0.021	0.021	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.028	0.011	24.797	0.026	0.026	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.025	0.002	26.621	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.781	0.860	27.251	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.838	-0.880	23.753	0.191	0.191	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.051	-0.048	26.666	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.021	0.019	29.291	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.834	0.911	31.418	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.815	-0.926	33.548	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.803	0.916	32.185	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.035	0.006	29.448	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.929	0.984	33.113	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.860	0.941	35.590	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.034	0.025	33.761	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.039	-0.023	30.991	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.029	-0.006	34.867	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.020	-0.012	37.831	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.010	0.002	32.151	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.788	0.864	36.410	0.052	0.052	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.861	0.927	38.119	0.040	0.040	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.005	0.001	36.750	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.004	-0.015	35.709	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.847	-0.879	40.201	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.070	-0.042	43.425	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	HIS	0	-0.024	0.002	37.641	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.002	0.019	42.131	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.812	0.858	41.501	0.089	0.089	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.004	0.010	42.356	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.884	0.928	45.008	0.121	0.121	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.833	-0.900	44.099	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.018	-0.014	43.776	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.017	0.024	38.075	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.009	-0.001	36.539	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.007	0.017	38.928	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.004	0.000	31.771	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.788	0.874	33.217	0.170	0.170	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.015	0.020	38.814	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.031	-0.016	38.665	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.050	-0.025	35.805	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.061	0.030	41.305	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.028	-0.003	44.063	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.009	0.011	39.176	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.001	0.008	35.961	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.006	-0.008	32.270	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.018	-0.001	29.859	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.801	-0.903	28.394	-0.297	-0.297	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.020	0.001	29.348	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.030	-0.006	30.723	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.018	0.001	22.471	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.040	-0.011	25.892	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.062	0.033	29.381	0.016	0.016	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.007	0.011	32.479	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.011	-0.006	26.242	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.003	0.010	29.213	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.053	-0.049	30.058	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.013	-0.001	30.517	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.856	0.908	24.265	0.179	0.179	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.039	0.030	30.145	0.018	0.018	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.021	-0.010	33.110	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.782	0.879	31.098	0.049	0.049	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.800	-0.860	31.551	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.062	-0.044	32.778	0.011	0.011	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.004	0.014	37.134	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.927	-0.948	39.107	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.850	-0.937	36.779	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.870	0.915	39.954	0.058	0.058	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.721	-0.854	39.402	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.013	-0.015	33.443	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.820	-0.891	38.126	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.776	-0.833	40.223	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.019	0.017	33.790	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.043	-0.063	35.224	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.009	-0.004	36.897	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.025	-0.006	37.150	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.009	0.000	29.902	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.012	0.003	35.275	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.032	-0.016	37.903	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.011	-0.013	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.888	-0.949	34.450	-0.212	-0.212	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.775	0.850	36.399	0.132	0.132	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.028	-0.006	39.631	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.031	0.013	35.008	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.831	0.948	35.361	0.185	0.185	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.735	-0.845	35.777	-0.227	-0.227	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.037	-0.032	36.753	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.871	0.952	35.549	0.267	0.267	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.056	-0.052	32.864	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.013	0.006	33.420	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.019	-0.007	28.757	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.034	-0.043	31.337	0.021	0.021	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.019	0.009	31.922	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.036	-0.011	30.744	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.013	-0.005	32.867	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.014	-0.024	36.099	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.739	-0.836	39.688	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.779	-0.875	42.659	-0.116	-0.116	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.114	-0.080	45.246	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.811	0.897	46.114	0.134	0.134	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.044	-0.028	46.837	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.780	-0.890	41.616	-0.150	-0.150	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.047	-0.021	44.493	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.040	-0.013	39.527	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.052	-0.032	41.312	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.020	0.007	42.733	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.055	0.018	44.618	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.909	-0.935	47.057	-0.142	-0.142	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.046	-0.038	43.250	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.043	0.017	43.854	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.069	-0.017	38.256	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.022	0.023	35.264	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.017	-0.007	37.436	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	HIS	0	0.000	0.001	32.693	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.017	-0.009	30.512	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	TRP	0	-0.019	-0.011	26.015	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.045	0.015	24.490	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.821	0.887	21.863	0.446	0.446	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.027	0.013	24.242	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.063	0.050	26.282	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.018	0.006	22.780	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	TRP	0	0.035	-0.013	22.652	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.004	0.002	25.177	0.017	0.017	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.016	-0.002	22.730	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.007	0.009	18.603	0.017	0.017	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.012	0.000	23.139	0.027	0.027	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.008	0.020	26.543	0.029	0.029	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.009	0.007	22.903	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.788	-0.872	22.374	-0.277	-0.277	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.008	-0.021	25.069	0.037	0.037	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.035	-0.018	27.869	0.025	0.025	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.818	-0.891	23.060	-0.175	-0.175	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.046	-0.030	27.268	0.022	0.022	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.017	0.034	30.048	0.013	0.013	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.040	0.023	32.613	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.843	0.899	29.445	0.080	0.080	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.016	0.010	34.221	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.026	-0.017	36.503	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.853	0.915	37.820	0.088	0.088	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.749	-0.832	38.033	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.887	0.960	29.119	0.115	0.115	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.034	0.005	33.319	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.002	0.012	34.580	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.026	0.009	31.876	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.022	0.013	29.375	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.934	0.979	30.368	0.154	0.154	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.023	0.019	31.696	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.033	0.023	24.873	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.029	-0.037	27.841	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.078	-0.031	29.132	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	CYS	0	-0.011	-0.003	28.104	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.019	0.008	23.914	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.036	-0.035	26.213	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.031	-0.012	28.584	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.025	-0.001	24.057	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.015	-0.003	22.075	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.802	0.906	25.501	0.288	0.288	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.025	-0.011	26.227	0.016	0.016	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.067	-0.019	18.568	0.039	0.039	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.765	-0.845	20.754	-0.687	-0.687	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.019	-0.026	20.804	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.037	-0.007	20.629	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.004	-0.026	16.867	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.781	0.900	15.904	0.652	0.652	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.001	0.016	14.974	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	248	TRP	0	0.006	-0.020	18.050	0.060	0.060	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.020	-0.025	20.933	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.015	-0.010	23.691	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.015	-0.010	25.317	0.032	0.032	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.001	0.005	24.769	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.824	-0.921	27.737	-0.332	-0.332	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.795	-0.883	29.882	-0.278	-0.278	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.007	0.007	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.922	-0.959	27.665	-0.369	-0.369	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.781	0.893	29.941	0.298	0.298	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.968	0.952	30.339	0.312	0.312	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.029	0.016	29.423	0.023	0.023	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.019	-0.036	26.869	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.007	-0.004	22.079	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.013	0.021	18.379	0.023	0.023	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.720	-0.823	19.817	-0.689	-0.689	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.039	0.033	15.242	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.067	-0.043	16.547	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.035	0.002	18.489	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.011	-0.009	17.046	0.013	0.013	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.010	-0.023	14.416	-0.111	-0.111	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.076	-0.019	15.788	0.025	0.025	0.000	0.000	0.000	0.000
269	A	270	ILE	0	0.000	0.012	18.881	0.050	0.050	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.016	0.006	13.488	0.036	0.036	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.046	-0.051	15.957	0.030	0.030	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.002	-0.001	16.955	0.064	0.064	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.018	-0.008	18.241	0.056	0.056	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.003	-0.006	12.906	0.049	0.049	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.815	0.911	16.804	0.363	0.363	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.005	-0.013	19.128	0.062	0.062	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.045	-0.023	18.425	0.045	0.045	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.775	0.851	16.514	0.297	0.297	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.059	-0.032	19.460	0.055	0.055	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.002	0.012	22.959	0.022	0.022	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.050	-0.025	24.626	0.019	0.019	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.004	0.014	21.999	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.017	0.017	24.036	0.013	0.013	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.807	-0.914	21.372	-0.212	-0.212	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.023	-0.008	20.583	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.025	0.011	20.594	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.884	0.940	16.367	0.151	0.151	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.790	-0.886	14.421	-0.712	-0.712	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.035	0.023	15.618	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.019	0.013	15.934	-0.098	-0.098	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.831	0.888	11.135	0.472	0.472	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.922	-0.963	11.569	-1.211	-1.211	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.049	0.021	13.624	-0.189	-0.189	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.027	-0.035	6.814	-0.408	-0.408	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.913	0.955	8.483	1.270	1.270	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.072	0.045	10.264	-0.226	-0.226	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.048	-0.028	10.781	0.038	0.038	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.064	-0.035	5.343	-0.091	-0.091	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.019	-0.011	8.263	-0.273	-0.273	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.878	-0.933	10.655	-1.056	-1.056	0.000	0.000	0.000	0.000
301	A	302	PHE	0	-0.036	-0.019	11.625	0.214	0.214	0.000	0.000	0.000	0.000
302	A	303	ILE	0	-0.035	0.008	5.745	0.201	0.201	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.014	0.001	8.966	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.859	-0.919	5.596	-0.714	-0.714	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.036	-0.039	7.846	0.113	0.113	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.823	0.880	9.806	0.474	0.474	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.741	-0.837	11.154	0.370	0.370	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.002	0.012	7.798	0.244	0.244	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.073	-0.021	6.627	0.901	0.901	0.000	0.000	0.000	0.000
310	A	311	ILE	0	-0.017	-0.026	5.113	-0.552	-0.552	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.011	0.008	8.285	0.372	0.372	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.018	0.022	10.396	-0.350	-0.350	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.069	-0.060	12.097	0.419	0.419	0.000	0.000	0.000	0.000
314	A	315	LYS	1	1.001	0.990	15.083	0.818	0.818	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.004	0.024	15.810	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	CYS	0	0.010	0.040	19.277	0.064	0.064	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.008	0.003	23.079	0.009	0.009	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.060	-0.045	24.515	0.013	0.013	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.057	0.024	27.436	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.051	-0.044	29.929	0.007	0.007	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.010	0.026	33.113	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.085	0.061	36.747	0.008	0.008	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.002	-0.002	39.153	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.839	0.892	37.829	0.153	0.153	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.828	-0.899	37.926	-0.154	-0.154	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.855	0.924	40.413	0.125	0.125	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.857	0.951	33.811	0.202	0.202	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.723	-0.855	38.134	-0.210	-0.210	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.046	0.012	35.612	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.038	-0.052	36.020	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.017	-0.015	30.808	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.017	-0.014	32.909	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.049	-0.039	32.329	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	TYR	0	0.014	-0.016	30.007	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.052	-0.009	27.933	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	337	SER	0	-0.096	-0.048	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.784	-0.861	28.312	-0.262	-0.262	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.024	-0.012	26.222	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.004	0.018	20.864	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.028	-0.019	20.683	0.028	0.028	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.005	-0.013	16.085	-0.079	-0.079	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.046	-0.043	14.097	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.712	-0.836	16.517	-0.280	-0.280	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.052	0.009	17.929	-0.086	-0.086	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.779	0.874	18.431	0.281	0.281	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.001	-0.007	17.020	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.024	-0.009	13.000	-0.122	-0.122	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.037	0.030	13.566	-0.072	-0.072	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.003	-0.008	15.028	-0.038	-0.038	0.000	0.000	0.000	0.000
350	A	351	PHE	0	0.053	0.035	6.855	0.045	0.045	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.039	0.001	9.964	-0.240	-0.240	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.009	0.008	11.621	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.013	0.000	12.405	0.043	0.043	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.015	-0.013	7.643	-0.335	-0.335	0.000	0.000	0.000	0.000
355	A	356	TYR	0	-0.020	-0.019	9.508	0.040	0.040	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.769	-0.845	11.773	-0.236	-0.236	0.000	0.000	0.000	0.000
357	A	358	TYR	0	0.001	0.012	5.599	0.282	0.282	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.823	-0.895	6.471	-1.398	-1.398	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.079	-0.032	8.785	0.392	0.392	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.104	-0.051	10.326	0.196	0.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)