FMO DATABASE

FMODB ID: 94R32

Calculation Name: 5X3X-Q-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3X

Chain ID: Q

ChEMBL ID:

UniProt ID: D5AUZ9

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2460037.806493
FMO2-HF: Nuclear repulsion	2371284.665135
FMO2-HF: Total energy	-88753.141358
FMO2-MP2: Total energy	-89015.771007

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(Q:1:MET)

Summations of interaction energy for fragment #1(Q:1:MET)

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.
-6.757	-1.049	7.377	-3.126	-9.959	-0.017

Interaction energy analysis for fragmet #1(Q:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.004

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	Q	3	ILE	0	0.015	0.057	2.272	-2.942	0.592	1.557	-1.750	-3.342	-0.009
4	Q	4	ALA	0	0.035	0.019	2.429	-0.988	-0.055	0.374	-0.137	-1.170	-0.001
5	Q	5	SER	0	-0.066	-0.081	4.393	-0.895	-0.744	0.000	-0.031	-0.119	0.000
6	Q	6	ILE	0	0.055	0.009	6.312	0.123	0.123	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.841	-0.887	7.587	0.948	0.948	0.000	0.000	0.000	0.000
8	Q	8	ARG	1	1.010	1.013	3.401	-0.213	0.078	0.003	-0.079	-0.215	0.000
9	Q	9	VAL	0	-0.080	-0.017	9.581	-0.060	-0.060	0.000	0.000	0.000	0.000
10	Q	10	ALA	0	0.042	0.025	12.049	0.000	0.000	0.000	0.000	0.000	0.000
11	Q	11	ALA	0	-0.042	-0.010	11.811	0.006	0.006	0.000	0.000	0.000	0.000
12	Q	12	GLN	0	-0.082	-0.067	11.080	0.022	0.022	0.000	0.000	0.000	0.000
13	Q	13	GLY	0	0.059	0.047	14.783	-0.048	-0.048	0.000	0.000	0.000	0.000
14	Q	14	HIS	0	0.022	0.007	17.020	0.027	0.027	0.000	0.000	0.000	0.000
15	Q	15	TRP	0	0.018	0.007	20.337	0.016	0.016	0.000	0.000	0.000	0.000
16	Q	16	ARG	1	0.873	0.961	16.767	-0.228	-0.228	0.000	0.000	0.000	0.000
17	Q	17	SER	0	-0.021	-0.029	19.630	0.022	0.022	0.000	0.000	0.000	0.000
18	Q	18	ARG	1	0.902	0.975	22.810	-0.047	-0.047	0.000	0.000	0.000	0.000
19	Q	19	PRO	0	0.057	0.021	24.241	0.015	0.015	0.000	0.000	0.000	0.000
20	Q	20	LEU	0	-0.009	-0.001	21.566	-0.007	-0.007	0.000	0.000	0.000	0.000
21	Q	21	ALA	0	-0.025	-0.032	24.721	0.000	0.000	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.807	-0.906	27.769	0.050	0.050	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.898	0.967	20.188	-0.137	-0.137	0.000	0.000	0.000	0.000
24	Q	24	SER	0	-0.030	-0.031	23.837	-0.004	-0.004	0.000	0.000	0.000	0.000
25	Q	25	LEU	0	0.061	0.035	24.870	0.003	0.003	0.000	0.000	0.000	0.000
26	Q	26	ILE	0	0.003	0.029	25.775	-0.006	-0.006	0.000	0.000	0.000	0.000
27	Q	27	GLY	0	-0.007	-0.009	23.512	-0.006	-0.006	0.000	0.000	0.000	0.000
28	Q	28	LEU	0	0.000	-0.017	22.930	-0.002	-0.002	0.000	0.000	0.000	0.000
29	Q	29	GLY	0	0.035	0.031	26.076	-0.001	-0.001	0.000	0.000	0.000	0.000
30	Q	30	PHE	0	0.021	-0.001	27.383	-0.005	-0.005	0.000	0.000	0.000	0.000
31	Q	31	LEU	0	-0.018	-0.002	23.298	-0.004	-0.004	0.000	0.000	0.000	0.000
32	Q	32	ALA	0	0.018	0.007	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
33	Q	33	LEU	0	0.004	0.020	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
34	Q	34	ALA	0	-0.037	-0.003	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
35	Q	35	VAL	0	-0.008	-0.006	28.025	-0.003	-0.003	0.000	0.000	0.000	0.000
36	Q	36	THR	0	-0.065	-0.055	30.903	-0.002	-0.002	0.000	0.000	0.000	0.000
37	Q	37	VAL	0	-0.021	0.009	34.179	-0.003	-0.003	0.000	0.000	0.000	0.000
38	Q	38	PRO	0	0.004	0.014	35.065	0.000	0.000	0.000	0.000	0.000	0.000
39	Q	39	PRO	0	0.027	-0.010	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
40	Q	40	PHE	0	0.017	0.022	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
41	Q	41	PRO	0	0.052	0.041	36.646	-0.003	-0.003	0.000	0.000	0.000	0.000
42	Q	42	GLY	0	0.080	-0.006	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
43	Q	43	ALA	0	-0.027	-0.013	31.152	0.001	0.001	0.000	0.000	0.000	0.000
44	Q	44	VAL	0	0.018	0.019	31.353	-0.004	-0.004	0.000	0.000	0.000	0.000
45	Q	45	LEU	0	0.019	0.017	32.542	-0.004	-0.004	0.000	0.000	0.000	0.000
46	Q	46	VAL	0	0.000	0.000	28.372	-0.002	-0.002	0.000	0.000	0.000	0.000
47	Q	47	THR	0	0.000	-0.007	27.033	-0.001	-0.001	0.000	0.000	0.000	0.000
48	Q	48	VAL	0	0.041	0.020	27.864	-0.007	-0.007	0.000	0.000	0.000	0.000
49	Q	49	ALA	0	0.015	0.008	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	-0.055	-0.034	24.008	-0.001	-0.001	0.000	0.000	0.000	0.000
51	Q	51	LEU	0	0.010	-0.006	23.367	-0.005	-0.005	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	0.034	0.033	25.382	-0.011	-0.011	0.000	0.000	0.000	0.000
53	Q	53	PHE	0	0.028	0.008	25.797	-0.006	-0.006	0.000	0.000	0.000	0.000
54	Q	54	THR	0	-0.065	-0.028	20.038	0.009	0.009	0.000	0.000	0.000	0.000
55	Q	55	PHE	0	-0.110	-0.063	19.930	-0.023	-0.023	0.000	0.000	0.000	0.000
56	Q	56	LEU	0	0.011	0.006	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
57	Q	57	GLY	0	-0.024	-0.005	25.852	0.004	0.004	0.000	0.000	0.000	0.000
58	Q	58	ALA	0	-0.040	-0.026	20.442	0.000	0.000	0.000	0.000	0.000	0.000
59	Q	59	ARG	1	0.969	0.977	20.174	0.067	0.067	0.000	0.000	0.000	0.000
60	Q	60	VAL	0	-0.010	0.005	15.467	-0.024	-0.024	0.000	0.000	0.000	0.000
61	Q	61	PRO	0	0.017	0.006	13.562	-0.014	-0.014	0.000	0.000	0.000	0.000
62	Q	62	LEU	0	0.113	0.045	15.436	-0.039	-0.039	0.000	0.000	0.000	0.000
63	Q	63	ARG	1	0.975	0.991	13.583	0.484	0.484	0.000	0.000	0.000	0.000
64	Q	64	PHE	0	0.039	0.024	9.280	-0.020	-0.020	0.000	0.000	0.000	0.000
65	Q	65	TRP	0	0.101	0.097	12.777	-0.038	-0.038	0.000	0.000	0.000	0.000
66	Q	66	ALA	0	0.037	0.021	15.409	0.021	0.021	0.000	0.000	0.000	0.000
67	Q	67	SER	0	-0.162	-0.129	11.519	-0.007	-0.007	0.000	0.000	0.000	0.000
68	Q	68	VAL	0	0.003	-0.022	11.285	0.009	0.009	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	0.024	0.000	13.690	0.064	0.064	0.000	0.000	0.000	0.000
70	Q	70	VAL	0	-0.013	-0.001	16.370	0.034	0.034	0.000	0.000	0.000	0.000
71	Q	71	LEU	0	-0.029	-0.005	12.857	0.039	0.039	0.000	0.000	0.000	0.000
72	Q	72	PRO	0	0.029	0.008	16.792	0.025	0.025	0.000	0.000	0.000	0.000
73	Q	73	LEU	0	0.001	0.052	19.511	0.017	0.017	0.000	0.000	0.000	0.000
74	Q	74	GLY	0	0.012	-0.027	20.063	0.010	0.010	0.000	0.000	0.000	0.000
75	Q	75	PHE	0	-0.018	-0.015	20.806	0.013	0.013	0.000	0.000	0.000	0.000
76	Q	76	LEU	0	-0.002	-0.007	22.457	0.009	0.009	0.000	0.000	0.000	0.000
77	Q	77	THR	0	-0.003	-0.001	24.975	0.004	0.004	0.000	0.000	0.000	0.000
78	Q	78	THR	0	0.004	-0.005	25.180	0.000	0.000	0.000	0.000	0.000	0.000
79	Q	79	GLY	0	0.002	0.008	27.623	0.004	0.004	0.000	0.000	0.000	0.000
80	Q	80	ALA	0	-0.009	-0.009	29.403	0.002	0.002	0.000	0.000	0.000	0.000
81	Q	81	ALA	0	0.038	0.006	31.220	0.001	0.001	0.000	0.000	0.000	0.000
82	Q	82	VAL	0	-0.015	-0.005	31.364	0.002	0.002	0.000	0.000	0.000	0.000
83	Q	83	LEU	0	-0.057	-0.019	33.032	0.003	0.003	0.000	0.000	0.000	0.000
84	Q	84	LEU	0	-0.036	-0.017	34.941	0.000	0.000	0.000	0.000	0.000	0.000
85	Q	85	ILE	0	-0.010	0.015	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
86	Q	86	GLN	0	0.026	0.014	38.816	0.003	0.003	0.000	0.000	0.000	0.000
87	Q	87	ILE	0	-0.029	-0.031	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
88	Q	88	GLY	0	-0.009	-0.012	42.735	0.002	0.002	0.000	0.000	0.000	0.000
89	Q	89	PRO	0	-0.005	0.014	46.132	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLU	-1	-0.903	-0.956	49.547	0.004	0.004	0.000	0.000	0.000	0.000
91	Q	91	GLY	0	-0.019	0.009	45.943	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Q	92	ILE	0	-0.054	-0.039	40.783	0.001	0.001	0.000	0.000	0.000	0.000
93	Q	93	GLY	0	0.051	0.028	43.320	-0.002	-0.002	0.000	0.000	0.000	0.000
94	Q	94	LEU	0	-0.050	-0.028	40.628	0.000	0.000	0.000	0.000	0.000	0.000
95	Q	95	ALA	0	0.021	0.007	40.975	0.001	0.001	0.000	0.000	0.000	0.000
96	Q	96	PRO	0	0.017	0.007	42.901	-0.002	-0.002	0.000	0.000	0.000	0.000
97	Q	97	ASP	-1	-0.890	-0.943	41.907	0.000	0.000	0.000	0.000	0.000	0.000
98	Q	98	GLY	0	-0.004	0.003	39.306	0.001	0.001	0.000	0.000	0.000	0.000
99	Q	99	PRO	0	0.031	0.000	37.881	0.000	0.000	0.000	0.000	0.000	0.000
100	Q	100	ALA	0	0.025	0.023	37.840	-0.002	-0.002	0.000	0.000	0.000	0.000
101	Q	101	LYS	1	0.955	0.960	36.963	-0.013	-0.013	0.000	0.000	0.000	0.000
102	Q	102	ALA	0	0.012	0.011	33.855	0.002	0.002	0.000	0.000	0.000	0.000
103	Q	103	ALA	0	0.014	0.012	32.799	-0.002	-0.002	0.000	0.000	0.000	0.000
104	Q	104	ALA	0	0.014	-0.002	33.106	-0.001	-0.001	0.000	0.000	0.000	0.000
105	Q	105	LEU	0	-0.020	0.001	29.331	0.004	0.004	0.000	0.000	0.000	0.000
106	Q	106	VAL	0	0.024	0.010	28.157	0.002	0.002	0.000	0.000	0.000	0.000
107	Q	107	MET	0	-0.037	-0.022	28.379	-0.003	-0.003	0.000	0.000	0.000	0.000
108	Q	108	ARG	1	0.913	0.968	29.310	-0.032	-0.032	0.000	0.000	0.000	0.000
109	Q	109	ALA	0	0.007	0.007	25.435	0.006	0.006	0.000	0.000	0.000	0.000
110	Q	110	THR	0	-0.005	-0.007	24.219	0.002	0.002	0.000	0.000	0.000	0.000
111	Q	111	ALA	0	0.065	0.048	24.473	-0.004	-0.004	0.000	0.000	0.000	0.000
112	Q	112	ALA	0	0.038	0.005	24.879	0.003	0.003	0.000	0.000	0.000	0.000
113	Q	113	THR	0	-0.037	-0.024	19.427	0.016	0.016	0.000	0.000	0.000	0.000
114	Q	114	CYS	0	-0.005	-0.001	20.154	-0.014	-0.014	0.000	0.000	0.000	0.000
115	Q	115	CYS	0	-0.062	0.001	21.507	0.002	0.002	0.000	0.000	0.000	0.000
116	Q	116	LEU	0	0.004	0.002	17.124	0.011	0.011	0.000	0.000	0.000	0.000
117	Q	117	LEU	0	0.001	-0.005	15.575	0.019	0.019	0.000	0.000	0.000	0.000
118	Q	118	PHE	0	0.013	0.036	17.398	-0.006	-0.006	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.003	0.012	18.793	0.008	0.008	0.000	0.000	0.000	0.000
120	Q	120	ALA	0	0.011	0.005	13.616	0.024	0.024	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.033	-0.035	13.697	0.013	0.013	0.000	0.000	0.000	0.000
122	Q	122	THR	0	-0.034	-0.036	15.245	-0.007	-0.007	0.000	0.000	0.000	0.000
123	Q	123	THR	0	-0.085	-0.053	17.420	0.003	0.003	0.000	0.000	0.000	0.000
124	Q	124	PRO	0	0.071	0.047	14.020	0.011	0.011	0.000	0.000	0.000	0.000
125	Q	125	ALA	0	0.046	0.024	13.460	-0.029	-0.029	0.000	0.000	0.000	0.000
126	Q	126	ALA	0	0.056	0.025	14.956	-0.031	-0.031	0.000	0.000	0.000	0.000
127	Q	127	ASP	-1	-0.820	-0.923	16.675	0.221	0.221	0.000	0.000	0.000	0.000
128	Q	128	LEU	0	0.005	-0.017	17.253	-0.033	-0.033	0.000	0.000	0.000	0.000
129	Q	129	LEU	0	-0.008	0.009	16.711	-0.024	-0.024	0.000	0.000	0.000	0.000
130	Q	130	SER	0	-0.018	-0.009	20.466	-0.026	-0.026	0.000	0.000	0.000	0.000
131	Q	131	GLY	0	-0.073	-0.036	22.756	-0.022	-0.022	0.000	0.000	0.000	0.000
132	Q	132	LEU	0	0.024	0.005	22.610	-0.018	-0.018	0.000	0.000	0.000	0.000
133	Q	133	ARG	1	0.969	0.995	25.578	-0.165	-0.165	0.000	0.000	0.000	0.000
134	Q	134	ARG	1	0.882	0.940	27.645	-0.135	-0.135	0.000	0.000	0.000	0.000
135	Q	135	TRP	0	0.021	0.033	27.142	-0.008	-0.008	0.000	0.000	0.000	0.000
136	Q	136	ARG	1	0.983	0.961	30.512	-0.114	-0.114	0.000	0.000	0.000	0.000
137	Q	137	VAL	0	-0.026	0.004	25.755	-0.002	-0.002	0.000	0.000	0.000	0.000
138	Q	138	PRO	0	0.072	0.038	28.715	0.003	0.003	0.000	0.000	0.000	0.000
139	Q	139	ALA	0	0.058	0.020	27.392	0.015	0.015	0.000	0.000	0.000	0.000
140	Q	140	GLU	-1	-0.819	-0.909	25.831	0.209	0.209	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.004	-0.006	24.357	0.028	0.028	0.000	0.000	0.000	0.000
142	Q	142	ILE	0	-0.033	-0.010	22.275	0.034	0.034	0.000	0.000	0.000	0.000
143	Q	143	GLU	-1	-0.911	-0.961	21.044	0.285	0.285	0.000	0.000	0.000	0.000
144	Q	144	ILE	0	0.032	0.020	20.012	0.048	0.048	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	-0.005	0.023	18.198	0.072	0.072	0.000	0.000	0.000	0.000
146	Q	146	LEU	0	-0.054	-0.035	16.576	0.083	0.083	0.000	0.000	0.000	0.000
147	Q	147	LEU	0	0.015	0.008	15.514	0.096	0.096	0.000	0.000	0.000	0.000
148	Q	148	THR	0	-0.009	-0.028	13.688	0.078	0.078	0.000	0.000	0.000	0.000
149	Q	149	TYR	0	-0.099	-0.077	11.245	0.188	0.188	0.000	0.000	0.000	0.000
150	Q	150	ARG	1	0.952	0.972	10.648	-0.426	-0.426	0.000	0.000	0.000	0.000
151	Q	151	PHE	0	0.005	-0.012	10.528	0.122	0.122	0.000	0.000	0.000	0.000
152	Q	152	VAL	0	-0.001	0.015	7.022	0.163	0.163	0.000	0.000	0.000	0.000
153	Q	153	PHE	0	-0.001	-0.006	5.147	0.584	0.805	-0.001	-0.023	-0.196	0.000
154	Q	154	ILE	0	-0.002	-0.002	5.115	0.024	0.191	-0.001	-0.012	-0.154	0.000
155	Q	155	LEU	0	0.010	0.002	6.551	-0.251	-0.251	0.000	0.000	0.000	0.000
156	Q	156	ALA	0	-0.024	-0.005	2.988	-0.377	-0.571	2.010	-0.552	-1.264	0.002
157	Q	157	GLU	-1	-0.919	-0.971	2.128	-2.829	-1.335	2.796	-1.900	-2.391	-0.007
158	Q	158	GLU	-1	-0.870	-0.926	2.901	1.984	0.536	0.070	1.642	-0.265	-0.002
159	Q	159	ALA	0	0.011	-0.001	6.126	-0.254	-0.254	0.000	0.000	0.000	0.000
160	Q	160	ALA	0	-0.033	-0.016	2.575	-0.997	-0.524	0.570	-0.269	-0.774	0.000
161	Q	161	ALA	0	0.021	0.005	4.490	-0.252	-0.166	-0.001	-0.015	-0.069	0.000
162	Q	162	MET	0	-0.019	0.006	6.845	0.060	0.060	0.000	0.000	0.000	0.000
163	Q	163	THR	0	-0.017	-0.017	7.711	-0.037	-0.037	0.000	0.000	0.000	0.000
164	Q	164	THR	0	-0.025	-0.022	7.979	-0.054	-0.054	0.000	0.000	0.000	0.000
165	Q	165	ALA	0	0.021	0.021	9.766	-0.009	-0.009	0.000	0.000	0.000	0.000
166	Q	166	GLN	0	-0.024	-0.004	12.449	-0.022	-0.022	0.000	0.000	0.000	0.000
167	Q	167	ARG	1	0.847	0.911	8.764	0.351	0.351	0.000	0.000	0.000	0.000
168	Q	168	ALA	0	0.019	0.049	13.924	-0.012	-0.012	0.000	0.000	0.000	0.000
169	Q	169	ARG	1	0.958	1.004	15.592	0.020	0.020	0.000	0.000	0.000	0.000
170	Q	170	LEU	0	0.082	0.018	17.902	-0.008	-0.008	0.000	0.000	0.000	0.000
171	Q	171	GLY	0	-0.068	-0.039	16.955	0.008	0.008	0.000	0.000	0.000	0.000
172	Q	172	HIS	0	0.043	-0.006	11.769	0.011	0.011	0.000	0.000	0.000	0.000
173	Q	173	ALA	0	-0.003	0.026	17.218	-0.014	-0.014	0.000	0.000	0.000	0.000
174	Q	174	THR	0	0.060	0.022	20.694	0.001	0.001	0.000	0.000	0.000	0.000
175	Q	175	ARG	1	1.087	1.021	19.922	-0.007	-0.007	0.000	0.000	0.000	0.000
176	Q	176	ARG	1	0.948	0.985	20.403	-0.020	-0.020	0.000	0.000	0.000	0.000
177	Q	177	ARG	1	0.916	0.955	20.599	0.037	0.037	0.000	0.000	0.000	0.000
178	Q	178	TRP	0	0.066	0.043	12.679	-0.004	-0.004	0.000	0.000	0.000	0.000
179	Q	179	LEU	0	0.025	0.018	16.534	0.033	0.033	0.000	0.000	0.000	0.000
180	Q	180	ARG	1	0.975	0.972	17.924	-0.064	-0.064	0.000	0.000	0.000	0.000
181	Q	181	SER	0	-0.031	-0.005	14.848	0.034	0.034	0.000	0.000	0.000	0.000
182	Q	182	THR	0	0.046	0.010	12.423	0.033	0.033	0.000	0.000	0.000	0.000
183	Q	183	ALA	0	-0.007	0.004	14.475	0.066	0.066	0.000	0.000	0.000	0.000
184	Q	184	GLN	0	-0.003	-0.017	17.140	0.014	0.014	0.000	0.000	0.000	0.000
185	Q	185	VAL	0	0.000	0.013	10.205	0.006	0.006	0.000	0.000	0.000	0.000
186	Q	186	ILE	0	0.032	0.014	13.440	0.051	0.051	0.000	0.000	0.000	0.000
187	Q	187	ALA	0	-0.025	-0.016	14.469	0.021	0.021	0.000	0.000	0.000	0.000
188	Q	188	ALA	0	0.014	0.010	14.861	-0.016	-0.016	0.000	0.000	0.000	0.000
189	Q	189	LEU	0	-0.022	-0.014	9.602	-0.020	-0.020	0.000	0.000	0.000	0.000
190	Q	190	LEU	0	0.041	0.021	13.253	0.020	0.020	0.000	0.000	0.000	0.000
191	Q	191	PRO	0	0.021	0.012	16.128	-0.007	-0.007	0.000	0.000	0.000	0.000
192	Q	192	ARG	1	0.940	0.948	9.905	-0.329	-0.329	0.000	0.000	0.000	0.000
193	Q	193	ALA	0	0.026	0.021	13.597	0.006	0.006	0.000	0.000	0.000	0.000
194	Q	194	LEU	0	0.027	0.016	14.621	-0.020	-0.020	0.000	0.000	0.000	0.000
195	Q	195	THR	0	-0.076	-0.042	16.998	-0.026	-0.026	0.000	0.000	0.000	0.000
196	Q	196	ARG	1	0.858	0.941	10.846	-0.523	-0.523	0.000	0.000	0.000	0.000
197	Q	197	ALA	0	0.021	0.004	16.215	-0.014	-0.014	0.000	0.000	0.000	0.000
198	Q	198	ARG	1	1.021	1.007	18.691	-0.250	-0.250	0.000	0.000	0.000	0.000
199	Q	199	ARG	1	0.963	0.978	16.346	-0.265	-0.265	0.000	0.000	0.000	0.000
200	Q	200	LEU	0	-0.050	-0.009	17.055	-0.011	-0.011	0.000	0.000	0.000	0.000
201	Q	201	GLU	-1	-0.907	-0.947	19.839	0.201	0.201	0.000	0.000	0.000	0.000
202	Q	202	THR	0	0.002	-0.001	23.357	-0.019	-0.019	0.000	0.000	0.000	0.000
203	Q	203	GLY	0	-0.039	-0.015	21.740	-0.014	-0.014	0.000	0.000	0.000	0.000
204	Q	204	LEU	0	-0.072	-0.068	20.578	-0.005	-0.005	0.000	0.000	0.000	0.000
205	Q	205	GLY	0	0.086	0.064	23.882	-0.008	-0.008	0.000	0.000	0.000	0.000
206	Q	206	ALA	0	-0.061	-0.028	25.962	-0.012	-0.012	0.000	0.000	0.000	0.000
207	Q	207	ARG	1	0.850	0.927	22.429	-0.194	-0.194	0.000	0.000	0.000	0.000
208	Q	208	ASN	0	0.038	0.022	28.269	-0.002	-0.002	0.000	0.000	0.000	0.000
209	Q	209	TRP	0	0.024	0.000	28.286	0.009	0.009	0.000	0.000	0.000	0.000
210	Q	210	GLN	0	-0.009	0.019	25.812	0.000	0.000	0.000	0.000	0.000	0.000
211	Q	211	GLY	0	-0.019	-0.028	25.910	0.014	0.014	0.000	0.000	0.000	0.000
212	Q	212	GLU	-1	-0.908	-0.921	26.532	0.142	0.142	0.000	0.000	0.000	0.000
213	Q	213	MET	0	-0.055	-0.034	20.936	0.003	0.003	0.000	0.000	0.000	0.000
214	Q	214	ARG	1	0.982	0.997	24.639	-0.136	-0.136	0.000	0.000	0.000	0.000
215	Q	215	VAL	0	0.010	-0.001	22.065	-0.005	-0.005	0.000	0.000	0.000	0.000
216	Q	216	LEU	0	0.021	0.003	25.292	-0.007	-0.007	0.000	0.000	0.000	0.000
217	Q	217	SER	0	-0.054	-0.021	23.439	0.000	0.000	0.000	0.000	0.000	0.000
218	Q	218	THR	0	0.069	0.023	23.914	-0.007	-0.007	0.000	0.000	0.000	0.000
219	Q	219	ARG	1	0.818	0.913	22.046	-0.225	-0.225	0.000	0.000	0.000	0.000
220	Q	220	PRO	0	0.030	0.022	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
221	Q	221	PRO	0	0.041	-0.002	28.567	0.006	0.006	0.000	0.000	0.000	0.000
222	Q	222	ALA	0	-0.047	-0.013	30.247	0.000	0.000	0.000	0.000	0.000	0.000
223	Q	223	SER	0	0.042	0.011	31.859	-0.006	-0.006	0.000	0.000	0.000	0.000
224	Q	224	ALA	0	0.042	0.015	35.197	0.000	0.000	0.000	0.000	0.000	0.000
225	Q	225	ARG	1	1.002	0.998	36.828	-0.028	-0.028	0.000	0.000	0.000	0.000
226	Q	226	VAL	0	0.012	0.006	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
227	Q	227	LEU	0	0.022	0.008	30.957	0.000	0.000	0.000	0.000	0.000	0.000
228	Q	228	GLY	0	0.021	0.025	34.597	0.000	0.000	0.000	0.000	0.000	0.000
229	Q	229	LEU	0	-0.042	-0.006	34.820	-0.001	-0.001	0.000	0.000	0.000	0.000
230	Q	230	ILE	0	-0.037	-0.039	30.175	-0.003	-0.003	0.000	0.000	0.000	0.000
231	Q	231	LEU	0	-0.010	0.003	34.293	-0.001	-0.001	0.000	0.000	0.000	0.000
232	Q	232	THR	0	0.111	0.016	35.896	0.001	0.001	0.000	0.000	0.000	0.000
233	Q	233	LEU	0	-0.008	0.008	33.976	-0.003	-0.003	0.000	0.000	0.000	0.000
234	Q	234	GLN	0	-0.054	-0.062	30.196	0.000	0.000	0.000	0.000	0.000	0.000
235	Q	235	ALA	0	0.036	0.019	35.257	0.002	0.002	0.000	0.000	0.000	0.000
236	Q	236	ALA	0	-0.062	-0.001	38.479	-0.002	-0.002	0.000	0.000	0.000	0.000
237	Q	237	ILE	0	-0.020	-0.029	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
238	Q	238	LEU	0	-0.051	0.007	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
239	Q	239	ALA	0	0.038	0.000	38.186	0.000	0.000	0.000	0.000	0.000	0.000
240	Q	240	ALA	0	-0.009	0.001	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
241	Q	241	GLY	0	0.010	0.007	38.693	-0.003	-0.003	0.000	0.000	0.000	0.000
242	Q	242	VAL	0	-0.051	-0.023	39.752	0.000	0.000	0.000	0.000	0.000	0.000
243	Q	243	LEU	0	-0.004	0.014	41.662	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Q:1:MET)