FMO DATABASE

FMODB ID: MVL5Z

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	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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2458449.923568
FMO2-HF: Nuclear repulsion	2369694.804985
FMO2-HF: Total energy	-88755.118583
FMO2-MP2: Total energy	-89017.505189

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.
-11.04	-5.611	8.892	-2.914	-11.407	-0.019

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 : 0.000 / q_NPA : -0.001

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	0.019	0.018	2.624	-3.327	0.535	1.495	-1.839	-3.519	-0.005
4	Q	4	ALA	0	0.049	0.024	2.179	-1.588	-0.399	0.824	-0.459	-1.554	-0.003
5	Q	5	SER	0	-0.066	-0.037	4.065	-1.088	-0.910	0.001	-0.028	-0.151	0.000
6	Q	6	ILE	0	0.058	0.004	6.066	-0.028	-0.028	0.000	0.000	0.000	0.000
7	Q	7	ASP	-1	-0.829	-0.892	7.351	1.135	1.135	0.000	0.000	0.000	0.000
8	Q	8	ARG	1	0.983	1.005	3.186	-2.666	-2.007	0.022	-0.274	-0.407	0.002
9	Q	9	VAL	0	-0.056	-0.007	9.570	-0.150	-0.150	0.000	0.000	0.000	0.000
10	Q	10	ALA	0	0.034	0.027	12.091	-0.055	-0.055	0.000	0.000	0.000	0.000
11	Q	11	ALA	0	-0.043	-0.019	11.827	-0.042	-0.042	0.000	0.000	0.000	0.000
12	Q	12	GLN	0	-0.069	-0.061	10.728	0.001	0.001	0.000	0.000	0.000	0.000
13	Q	13	GLY	0	0.067	0.052	14.890	-0.054	-0.054	0.000	0.000	0.000	0.000
14	Q	14	HIS	0	0.029	0.012	17.268	0.011	0.011	0.000	0.000	0.000	0.000
15	Q	15	TRP	0	0.050	0.015	20.426	0.005	0.005	0.000	0.000	0.000	0.000
16	Q	16	ARG	1	0.840	0.941	16.483	-0.303	-0.303	0.000	0.000	0.000	0.000
17	Q	17	SER	0	-0.005	-0.006	19.510	0.015	0.015	0.000	0.000	0.000	0.000
18	Q	18	ARG	1	0.880	0.957	22.753	-0.110	-0.110	0.000	0.000	0.000	0.000
19	Q	19	PRO	0	0.055	0.028	23.966	0.018	0.018	0.000	0.000	0.000	0.000
20	Q	20	LEU	0	0.014	0.009	21.570	-0.002	-0.002	0.000	0.000	0.000	0.000
21	Q	21	ALA	0	-0.029	-0.015	24.487	0.005	0.005	0.000	0.000	0.000	0.000
22	Q	22	GLU	-1	-0.804	-0.902	27.365	0.098	0.098	0.000	0.000	0.000	0.000
23	Q	23	LYS	1	0.846	0.920	19.574	-0.223	-0.223	0.000	0.000	0.000	0.000
24	Q	24	SER	0	-0.035	-0.055	23.511	-0.001	-0.001	0.000	0.000	0.000	0.000
25	Q	25	LEU	0	0.042	0.030	24.702	0.003	0.003	0.000	0.000	0.000	0.000
26	Q	26	ILE	0	0.022	0.029	25.342	-0.007	-0.007	0.000	0.000	0.000	0.000
27	Q	27	GLY	0	0.011	-0.003	23.359	-0.004	-0.004	0.000	0.000	0.000	0.000
28	Q	28	LEU	0	-0.003	-0.017	22.956	-0.001	-0.001	0.000	0.000	0.000	0.000
29	Q	29	GLY	0	0.025	0.026	25.997	-0.005	-0.005	0.000	0.000	0.000	0.000
30	Q	30	PHE	0	0.018	-0.005	27.279	-0.008	-0.008	0.000	0.000	0.000	0.000
31	Q	31	LEU	0	-0.015	0.008	23.283	-0.005	-0.005	0.000	0.000	0.000	0.000
32	Q	32	ALA	0	0.019	0.007	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
33	Q	33	LEU	0	0.009	0.027	29.983	-0.007	-0.007	0.000	0.000	0.000	0.000
34	Q	34	ALA	0	-0.040	-0.004	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
35	Q	35	VAL	0	-0.007	-0.010	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
36	Q	36	THR	0	-0.057	-0.047	30.934	-0.005	-0.005	0.000	0.000	0.000	0.000
37	Q	37	VAL	0	-0.020	0.003	34.139	-0.006	-0.006	0.000	0.000	0.000	0.000
38	Q	38	PRO	0	0.025	0.021	35.050	0.003	0.003	0.000	0.000	0.000	0.000
39	Q	39	PRO	0	0.020	-0.004	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
40	Q	40	PHE	0	0.004	0.019	35.088	0.000	0.000	0.000	0.000	0.000	0.000
41	Q	41	PRO	0	0.063	0.042	36.535	0.000	0.000	0.000	0.000	0.000	0.000
42	Q	42	GLY	0	0.074	0.000	36.000	0.000	0.000	0.000	0.000	0.000	0.000
43	Q	43	ALA	0	-0.030	-0.014	31.030	0.003	0.003	0.000	0.000	0.000	0.000
44	Q	44	VAL	0	0.018	0.027	31.222	0.002	0.002	0.000	0.000	0.000	0.000
45	Q	45	LEU	0	0.026	0.017	32.352	-0.001	-0.001	0.000	0.000	0.000	0.000
46	Q	46	VAL	0	0.002	0.002	28.300	0.001	0.001	0.000	0.000	0.000	0.000
47	Q	47	THR	0	-0.012	-0.017	26.899	0.005	0.005	0.000	0.000	0.000	0.000
48	Q	48	VAL	0	0.037	0.017	27.729	-0.001	-0.001	0.000	0.000	0.000	0.000
49	Q	49	ALA	0	0.018	0.012	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
50	Q	50	ILE	0	-0.045	-0.034	23.943	0.002	0.002	0.000	0.000	0.000	0.000
51	Q	51	LEU	0	0.010	0.009	23.479	0.003	0.003	0.000	0.000	0.000	0.000
52	Q	52	ALA	0	0.021	0.027	25.578	-0.008	-0.008	0.000	0.000	0.000	0.000
53	Q	53	PHE	0	0.025	0.008	25.550	-0.003	-0.003	0.000	0.000	0.000	0.000
54	Q	54	THR	0	-0.068	-0.043	20.076	0.016	0.016	0.000	0.000	0.000	0.000
55	Q	55	PHE	0	-0.104	-0.059	19.595	-0.008	-0.008	0.000	0.000	0.000	0.000
56	Q	56	LEU	0	0.016	0.009	23.948	-0.005	-0.005	0.000	0.000	0.000	0.000
57	Q	57	GLY	0	-0.035	-0.008	26.069	-0.002	-0.002	0.000	0.000	0.000	0.000
58	Q	58	ALA	0	-0.055	-0.025	20.552	-0.001	-0.001	0.000	0.000	0.000	0.000
59	Q	59	ARG	1	0.989	0.983	20.487	-0.027	-0.027	0.000	0.000	0.000	0.000
60	Q	60	VAL	0	-0.020	0.002	15.725	-0.013	-0.013	0.000	0.000	0.000	0.000
61	Q	61	PRO	0	0.031	0.008	13.676	-0.022	-0.022	0.000	0.000	0.000	0.000
62	Q	62	LEU	0	0.104	0.043	15.582	-0.011	-0.011	0.000	0.000	0.000	0.000
63	Q	63	ARG	1	0.978	0.990	13.453	0.281	0.281	0.000	0.000	0.000	0.000
64	Q	64	PHE	0	0.009	0.002	9.838	-0.011	-0.011	0.000	0.000	0.000	0.000
65	Q	65	TRP	0	0.097	0.051	12.891	-0.013	-0.013	0.000	0.000	0.000	0.000
66	Q	66	ALA	0	0.035	0.020	15.563	0.020	0.020	0.000	0.000	0.000	0.000
67	Q	67	SER	0	-0.096	-0.060	11.501	-0.021	-0.021	0.000	0.000	0.000	0.000
68	Q	68	VAL	0	-0.035	-0.027	11.216	0.019	0.019	0.000	0.000	0.000	0.000
69	Q	69	ALA	0	0.006	-0.002	13.716	0.047	0.047	0.000	0.000	0.000	0.000
70	Q	70	VAL	0	0.008	0.005	16.338	0.016	0.016	0.000	0.000	0.000	0.000
71	Q	71	LEU	0	-0.001	0.005	12.181	0.009	0.009	0.000	0.000	0.000	0.000
72	Q	72	PRO	0	0.006	-0.002	16.556	0.010	0.010	0.000	0.000	0.000	0.000
73	Q	73	LEU	0	0.002	0.022	19.592	0.001	0.001	0.000	0.000	0.000	0.000
74	Q	74	GLY	0	0.007	-0.004	20.094	-0.001	-0.001	0.000	0.000	0.000	0.000
75	Q	75	PHE	0	-0.019	-0.011	20.848	0.004	0.004	0.000	0.000	0.000	0.000
76	Q	76	LEU	0	0.012	-0.007	22.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	Q	77	THR	0	-0.021	-0.002	25.007	-0.005	-0.005	0.000	0.000	0.000	0.000
78	Q	78	THR	0	0.011	-0.001	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
79	Q	79	GLY	0	0.011	0.012	27.732	-0.001	-0.001	0.000	0.000	0.000	0.000
80	Q	80	ALA	0	-0.017	-0.012	29.551	-0.002	-0.002	0.000	0.000	0.000	0.000
81	Q	81	ALA	0	0.034	0.009	31.249	-0.003	-0.003	0.000	0.000	0.000	0.000
82	Q	82	VAL	0	-0.018	-0.011	31.487	-0.002	-0.002	0.000	0.000	0.000	0.000
83	Q	83	LEU	0	-0.041	-0.009	33.295	0.000	0.000	0.000	0.000	0.000	0.000
84	Q	84	LEU	0	-0.042	-0.024	35.428	-0.003	-0.003	0.000	0.000	0.000	0.000
85	Q	85	ILE	0	-0.011	0.009	35.930	-0.003	-0.003	0.000	0.000	0.000	0.000
86	Q	86	GLN	0	0.028	0.017	38.866	0.005	0.005	0.000	0.000	0.000	0.000
87	Q	87	ILE	0	-0.031	-0.035	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
88	Q	88	GLY	0	-0.005	-0.005	42.784	0.002	0.002	0.000	0.000	0.000	0.000
89	Q	89	PRO	0	0.001	0.012	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Q	90	GLU	-1	-0.916	-0.954	49.613	0.024	0.024	0.000	0.000	0.000	0.000
91	Q	91	GLY	0	-0.012	0.006	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Q	92	ILE	0	-0.058	-0.040	40.929	0.002	0.002	0.000	0.000	0.000	0.000
93	Q	93	GLY	0	0.059	0.030	43.388	-0.003	-0.003	0.000	0.000	0.000	0.000
94	Q	94	LEU	0	-0.049	-0.029	40.622	0.002	0.002	0.000	0.000	0.000	0.000
95	Q	95	ALA	0	0.017	0.008	41.105	0.000	0.000	0.000	0.000	0.000	0.000
96	Q	96	PRO	0	0.040	0.018	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
97	Q	97	ASP	-1	-0.831	-0.898	42.143	0.036	0.036	0.000	0.000	0.000	0.000
98	Q	98	GLY	0	0.014	0.021	39.440	0.003	0.003	0.000	0.000	0.000	0.000
99	Q	99	PRO	0	0.029	-0.003	37.911	0.003	0.003	0.000	0.000	0.000	0.000
100	Q	100	ALA	0	0.011	0.011	37.881	0.001	0.001	0.000	0.000	0.000	0.000
101	Q	101	LYS	1	0.862	0.901	37.127	-0.043	-0.043	0.000	0.000	0.000	0.000
102	Q	102	ALA	0	0.015	0.011	33.955	0.005	0.005	0.000	0.000	0.000	0.000
103	Q	103	ALA	0	0.015	0.012	32.858	0.003	0.003	0.000	0.000	0.000	0.000
104	Q	104	ALA	0	0.008	-0.005	33.112	0.003	0.003	0.000	0.000	0.000	0.000
105	Q	105	LEU	0	-0.006	0.008	29.212	0.006	0.006	0.000	0.000	0.000	0.000
106	Q	106	VAL	0	0.032	0.010	28.240	0.007	0.007	0.000	0.000	0.000	0.000
107	Q	107	MET	0	-0.039	-0.012	28.368	0.002	0.002	0.000	0.000	0.000	0.000
108	Q	108	ARG	1	0.891	0.950	29.267	-0.081	-0.081	0.000	0.000	0.000	0.000
109	Q	109	ALA	0	0.012	0.008	25.539	0.009	0.009	0.000	0.000	0.000	0.000
110	Q	110	THR	0	0.005	-0.005	24.176	0.012	0.012	0.000	0.000	0.000	0.000
111	Q	111	ALA	0	0.059	0.052	24.381	0.004	0.004	0.000	0.000	0.000	0.000
112	Q	112	ALA	0	0.043	0.011	24.960	0.008	0.008	0.000	0.000	0.000	0.000
113	Q	113	THR	0	-0.042	-0.041	19.449	0.024	0.024	0.000	0.000	0.000	0.000
114	Q	114	CYS	0	-0.022	-0.012	20.060	0.005	0.005	0.000	0.000	0.000	0.000
115	Q	115	CYS	0	-0.064	-0.014	21.331	0.006	0.006	0.000	0.000	0.000	0.000
116	Q	116	LEU	0	0.001	0.002	17.440	0.016	0.016	0.000	0.000	0.000	0.000
117	Q	117	LEU	0	0.006	0.000	15.354	0.037	0.037	0.000	0.000	0.000	0.000
118	Q	118	PHE	0	-0.002	0.023	17.167	0.011	0.011	0.000	0.000	0.000	0.000
119	Q	119	LEU	0	-0.005	0.009	18.532	0.012	0.012	0.000	0.000	0.000	0.000
120	Q	120	ALA	0	0.015	0.006	13.528	0.027	0.027	0.000	0.000	0.000	0.000
121	Q	121	THR	0	-0.031	-0.031	13.451	0.043	0.043	0.000	0.000	0.000	0.000
122	Q	122	THR	0	-0.034	-0.027	14.929	-0.016	-0.016	0.000	0.000	0.000	0.000
123	Q	123	THR	0	-0.088	-0.051	17.145	-0.026	-0.026	0.000	0.000	0.000	0.000
124	Q	124	PRO	0	0.066	0.043	13.779	0.021	0.021	0.000	0.000	0.000	0.000
125	Q	125	ALA	0	0.042	0.029	13.381	-0.061	-0.061	0.000	0.000	0.000	0.000
126	Q	126	ALA	0	0.058	0.030	14.850	-0.051	-0.051	0.000	0.000	0.000	0.000
127	Q	127	ASP	-1	-0.788	-0.881	16.609	0.259	0.259	0.000	0.000	0.000	0.000
128	Q	128	LEU	0	0.014	-0.011	17.247	-0.043	-0.043	0.000	0.000	0.000	0.000
129	Q	129	LEU	0	0.002	0.010	16.696	-0.032	-0.032	0.000	0.000	0.000	0.000
130	Q	130	SER	0	-0.020	-0.009	20.487	-0.036	-0.036	0.000	0.000	0.000	0.000
131	Q	131	GLY	0	-0.052	-0.028	22.696	-0.028	-0.028	0.000	0.000	0.000	0.000
132	Q	132	LEU	0	0.004	0.000	22.357	-0.019	-0.019	0.000	0.000	0.000	0.000
133	Q	133	ARG	1	0.962	0.993	25.608	-0.182	-0.182	0.000	0.000	0.000	0.000
134	Q	134	ARG	1	0.896	0.944	27.718	-0.168	-0.168	0.000	0.000	0.000	0.000
135	Q	135	TRP	0	0.009	0.024	26.532	-0.006	-0.006	0.000	0.000	0.000	0.000
136	Q	136	ARG	1	0.985	0.965	30.553	-0.126	-0.126	0.000	0.000	0.000	0.000
137	Q	137	VAL	0	-0.022	0.001	25.736	-0.005	-0.005	0.000	0.000	0.000	0.000
138	Q	138	PRO	0	0.062	0.039	28.633	0.003	0.003	0.000	0.000	0.000	0.000
139	Q	139	ALA	0	0.048	0.019	27.045	0.017	0.017	0.000	0.000	0.000	0.000
140	Q	140	GLU	-1	-0.803	-0.909	25.494	0.197	0.197	0.000	0.000	0.000	0.000
141	Q	141	LEU	0	-0.002	-0.004	24.049	0.025	0.025	0.000	0.000	0.000	0.000
142	Q	142	ILE	0	-0.028	-0.011	22.053	0.037	0.037	0.000	0.000	0.000	0.000
143	Q	143	GLU	-1	-0.880	-0.936	20.685	0.255	0.255	0.000	0.000	0.000	0.000
144	Q	144	ILE	0	0.026	0.015	19.737	0.037	0.037	0.000	0.000	0.000	0.000
145	Q	145	ALA	0	-0.003	0.018	17.814	0.064	0.064	0.000	0.000	0.000	0.000
146	Q	146	LEU	0	-0.050	-0.031	16.212	0.091	0.091	0.000	0.000	0.000	0.000
147	Q	147	LEU	0	0.018	0.007	15.194	0.085	0.085	0.000	0.000	0.000	0.000
148	Q	148	THR	0	-0.011	-0.021	13.426	0.045	0.045	0.000	0.000	0.000	0.000
149	Q	149	TYR	0	-0.086	-0.065	11.181	0.121	0.121	0.000	0.000	0.000	0.000
150	Q	150	ARG	1	0.962	0.975	10.320	-0.152	-0.152	0.000	0.000	0.000	0.000
151	Q	151	PHE	0	0.003	-0.013	9.755	0.014	0.014	0.000	0.000	0.000	0.000
152	Q	152	VAL	0	-0.004	0.012	6.733	0.044	0.044	0.000	0.000	0.000	0.000
153	Q	153	PHE	0	0.002	-0.002	4.857	0.425	0.723	0.001	-0.044	-0.256	0.000
154	Q	154	ILE	0	-0.005	0.001	4.101	-1.143	-0.954	0.000	-0.044	-0.144	0.000
155	Q	155	LEU	0	0.013	0.001	5.852	-0.422	-0.422	0.000	0.000	0.000	0.000
156	Q	156	ALA	0	-0.007	0.002	2.867	-0.277	-0.721	2.758	-0.746	-1.568	0.001
157	Q	157	GLU	-1	-0.940	-0.976	2.194	-5.216	-3.357	3.384	-2.309	-2.934	-0.013
158	Q	158	GLU	-1	-0.783	-0.872	2.691	3.590	0.701	0.293	2.954	-0.358	-0.001
159	Q	159	ALA	0	0.021	0.005	5.933	-0.018	-0.018	0.000	0.000	0.000	0.000
160	Q	160	ALA	0	-0.024	-0.006	3.003	-0.622	-0.144	0.115	-0.123	-0.470	0.000
161	Q	161	ALA	0	0.014	0.000	4.919	-0.060	-0.010	-0.001	-0.002	-0.046	0.000
162	Q	162	MET	0	-0.016	0.011	7.167	0.118	0.118	0.000	0.000	0.000	0.000
163	Q	163	THR	0	-0.016	-0.019	8.313	0.055	0.055	0.000	0.000	0.000	0.000
164	Q	164	THR	0	-0.049	-0.041	8.004	0.028	0.028	0.000	0.000	0.000	0.000
165	Q	165	ALA	0	0.041	0.037	10.378	0.015	0.015	0.000	0.000	0.000	0.000
166	Q	166	GLN	0	-0.032	-0.012	12.944	-0.005	-0.005	0.000	0.000	0.000	0.000
167	Q	167	ARG	1	0.865	0.918	9.226	0.453	0.453	0.000	0.000	0.000	0.000
168	Q	168	ALA	0	0.015	0.050	14.549	-0.001	-0.001	0.000	0.000	0.000	0.000
169	Q	169	ARG	1	0.953	1.000	16.215	0.126	0.126	0.000	0.000	0.000	0.000
170	Q	170	LEU	0	0.083	0.019	18.550	-0.003	-0.003	0.000	0.000	0.000	0.000
171	Q	171	GLY	0	-0.063	-0.037	17.538	0.016	0.016	0.000	0.000	0.000	0.000
172	Q	172	HIS	0	0.039	-0.008	12.125	-0.001	-0.001	0.000	0.000	0.000	0.000
173	Q	173	ALA	0	-0.009	0.025	17.389	-0.006	-0.006	0.000	0.000	0.000	0.000
174	Q	174	THR	0	0.065	0.024	20.768	0.006	0.006	0.000	0.000	0.000	0.000
175	Q	175	ARG	1	1.072	1.015	20.083	-0.027	-0.027	0.000	0.000	0.000	0.000
176	Q	176	ARG	1	0.964	0.992	20.555	-0.001	-0.001	0.000	0.000	0.000	0.000
177	Q	177	ARG	1	0.923	0.960	20.832	0.061	0.061	0.000	0.000	0.000	0.000
178	Q	178	TRP	0	0.064	0.042	13.156	-0.011	-0.011	0.000	0.000	0.000	0.000
179	Q	179	LEU	0	0.028	0.017	16.670	0.026	0.026	0.000	0.000	0.000	0.000
180	Q	180	ARG	1	0.967	0.971	18.035	-0.032	-0.032	0.000	0.000	0.000	0.000
181	Q	181	SER	0	-0.029	-0.008	15.525	0.018	0.018	0.000	0.000	0.000	0.000
182	Q	182	THR	0	0.026	-0.001	12.254	0.013	0.013	0.000	0.000	0.000	0.000
183	Q	183	ALA	0	0.004	0.010	14.577	0.052	0.052	0.000	0.000	0.000	0.000
184	Q	184	GLN	0	-0.007	-0.015	17.308	0.004	0.004	0.000	0.000	0.000	0.000
185	Q	185	VAL	0	0.001	0.009	10.450	-0.008	-0.008	0.000	0.000	0.000	0.000
186	Q	186	ILE	0	0.035	0.015	13.502	0.024	0.024	0.000	0.000	0.000	0.000
187	Q	187	ALA	0	-0.025	-0.013	14.551	0.009	0.009	0.000	0.000	0.000	0.000
188	Q	188	ALA	0	0.013	0.007	14.959	-0.017	-0.017	0.000	0.000	0.000	0.000
189	Q	189	LEU	0	-0.031	-0.017	8.925	-0.029	-0.029	0.000	0.000	0.000	0.000
190	Q	190	LEU	0	0.042	0.024	12.864	0.001	0.001	0.000	0.000	0.000	0.000
191	Q	191	PRO	0	0.028	0.014	15.553	-0.008	-0.008	0.000	0.000	0.000	0.000
192	Q	192	ARG	1	0.858	0.896	10.451	0.062	0.062	0.000	0.000	0.000	0.000
193	Q	193	ALA	0	0.007	0.011	12.837	-0.011	-0.011	0.000	0.000	0.000	0.000
194	Q	194	LEU	0	0.028	0.016	13.895	-0.008	-0.008	0.000	0.000	0.000	0.000
195	Q	195	THR	0	-0.039	-0.027	16.732	-0.022	-0.022	0.000	0.000	0.000	0.000
196	Q	196	ARG	1	0.849	0.932	10.382	-0.063	-0.063	0.000	0.000	0.000	0.000
197	Q	197	ALA	0	0.041	0.014	15.515	-0.007	-0.007	0.000	0.000	0.000	0.000
198	Q	198	ARG	1	1.005	0.998	17.852	-0.142	-0.142	0.000	0.000	0.000	0.000
199	Q	199	ARG	1	0.933	0.960	16.355	-0.063	-0.063	0.000	0.000	0.000	0.000
200	Q	200	LEU	0	-0.045	-0.005	16.289	-0.011	-0.011	0.000	0.000	0.000	0.000
201	Q	201	GLU	-1	-0.864	-0.925	19.057	0.128	0.128	0.000	0.000	0.000	0.000
202	Q	202	THR	0	0.007	0.000	22.534	-0.011	-0.011	0.000	0.000	0.000	0.000
203	Q	203	GLY	0	-0.029	-0.009	21.056	-0.008	-0.008	0.000	0.000	0.000	0.000
204	Q	204	LEU	0	-0.070	-0.070	19.781	-0.003	-0.003	0.000	0.000	0.000	0.000
205	Q	205	GLY	0	0.090	0.066	23.075	-0.001	-0.001	0.000	0.000	0.000	0.000
206	Q	206	ALA	0	-0.067	-0.032	25.283	-0.006	-0.006	0.000	0.000	0.000	0.000
207	Q	207	ARG	1	0.844	0.925	21.756	-0.097	-0.097	0.000	0.000	0.000	0.000
208	Q	208	ASN	0	0.030	0.016	27.507	0.002	0.002	0.000	0.000	0.000	0.000
209	Q	209	TRP	0	0.019	0.007	27.432	0.003	0.003	0.000	0.000	0.000	0.000
210	Q	210	GLN	0	-0.029	-0.002	24.530	0.004	0.004	0.000	0.000	0.000	0.000
211	Q	211	GLY	0	-0.034	-0.028	25.012	0.012	0.012	0.000	0.000	0.000	0.000
212	Q	212	GLU	-1	-0.870	-0.896	25.783	0.115	0.115	0.000	0.000	0.000	0.000
213	Q	213	MET	0	-0.069	-0.046	21.034	0.007	0.007	0.000	0.000	0.000	0.000
214	Q	214	ARG	1	0.919	0.961	24.029	-0.115	-0.115	0.000	0.000	0.000	0.000
215	Q	215	VAL	0	-0.006	-0.006	21.405	-0.008	-0.008	0.000	0.000	0.000	0.000
216	Q	216	LEU	0	0.019	0.004	24.699	0.000	0.000	0.000	0.000	0.000	0.000
217	Q	217	SER	0	-0.054	-0.024	22.660	0.001	0.001	0.000	0.000	0.000	0.000
218	Q	218	THR	0	0.061	0.020	23.928	-0.010	-0.010	0.000	0.000	0.000	0.000
219	Q	219	ARG	1	0.809	0.888	21.159	-0.257	-0.257	0.000	0.000	0.000	0.000
220	Q	220	PRO	0	0.022	0.019	25.609	-0.008	-0.008	0.000	0.000	0.000	0.000
221	Q	221	PRO	0	0.033	-0.005	28.331	0.010	0.010	0.000	0.000	0.000	0.000
222	Q	222	ALA	0	-0.045	-0.013	29.967	0.001	0.001	0.000	0.000	0.000	0.000
223	Q	223	SER	0	0.037	0.007	31.554	-0.009	-0.009	0.000	0.000	0.000	0.000
224	Q	224	ALA	0	0.041	0.015	34.921	0.002	0.002	0.000	0.000	0.000	0.000
225	Q	225	ARG	1	1.000	1.000	36.593	-0.057	-0.057	0.000	0.000	0.000	0.000
226	Q	226	VAL	0	0.021	0.010	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
227	Q	227	LEU	0	0.016	0.009	30.876	0.003	0.003	0.000	0.000	0.000	0.000
228	Q	228	GLY	0	0.024	0.023	34.353	0.001	0.001	0.000	0.000	0.000	0.000
229	Q	229	LEU	0	-0.035	-0.009	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
230	Q	230	ILE	0	-0.036	-0.037	30.131	-0.001	-0.001	0.000	0.000	0.000	0.000
231	Q	231	LEU	0	-0.008	0.002	34.049	0.001	0.001	0.000	0.000	0.000	0.000
232	Q	232	THR	0	0.111	0.020	35.708	0.000	0.000	0.000	0.000	0.000	0.000
233	Q	233	LEU	0	-0.018	0.002	33.927	-0.004	-0.004	0.000	0.000	0.000	0.000
234	Q	234	GLN	0	-0.050	-0.053	29.763	0.000	0.000	0.000	0.000	0.000	0.000
235	Q	235	ALA	0	0.011	0.015	35.089	0.002	0.002	0.000	0.000	0.000	0.000
236	Q	236	ALA	0	-0.035	0.004	38.333	-0.003	-0.003	0.000	0.000	0.000	0.000
237	Q	237	ILE	0	-0.020	-0.031	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
238	Q	238	LEU	0	-0.030	0.012	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
239	Q	239	ALA	0	0.025	-0.002	38.072	0.000	0.000	0.000	0.000	0.000	0.000
240	Q	240	ALA	0	-0.011	-0.002	40.230	-0.002	-0.002	0.000	0.000	0.000	0.000
241	Q	241	GLY	0	0.018	0.007	38.588	-0.002	-0.002	0.000	0.000	0.000	0.000
242	Q	242	VAL	0	-0.061	-0.027	39.646	0.001	0.001	0.000	0.000	0.000	0.000
243	Q	243	LEU	0	-0.004	0.016	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000

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