FMO DATABASE

FMODB ID: N2N9Q

Calculation Name: 1RQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X183

Base Structure: X-ray

Registration Date: 2023-09-27

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4882102.82296
FMO2-HF: Nuclear repulsion	4751100.503129
FMO2-HF: Total energy	-131002.31983
FMO2-MP2: Total energy	-131390.370834

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
21.958	-42.214	90.333	4.54	-30.699	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.072

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	3	GLU	-1	-0.822	-0.910	3.138	-5.138	-1.346	0.153	-1.754	-2.190	-0.006
4	A	4	LYS	1	0.920	0.956	3.794	-2.335	-1.606	0.015	-0.205	-0.540	0.000
5	A	5	LYN	0	-0.098	-0.034	2.059	-6.242	-3.940	7.193	-3.141	-6.354	0.008
6	A	6	LYS	1	0.932	0.926	1.464	23.264	-18.880	65.730	-14.145	-9.440	-0.013
7	A	7	GLU	-1	-0.984	-1.026	2.450	24.566	-4.480	1.563	28.175	-0.693	0.005
8	A	8	ILE	0	-0.046	-0.037	5.700	-0.852	-0.852	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.769	-0.899	4.623	-0.752	-0.648	-0.001	-0.005	-0.098	0.000
10	A	10	LYS	1	0.826	0.914	4.524	-0.522	-0.466	-0.001	-0.003	-0.052	0.000
11	A	11	LEU	0	-0.117	-0.072	8.383	-0.219	-0.219	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	0.013	9.546	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.041	0.017	10.116	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.841	0.928	11.888	-0.322	-0.322	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.073	-0.055	14.496	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.929	-0.945	18.142	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.030	0.028	14.580	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.007	-0.023	18.575	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.074	0.019	18.441	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.931	-0.951	18.310	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.020	-0.002	15.350	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.002	0.023	14.100	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.914	0.963	13.755	0.162	0.162	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.012	0.015	11.941	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.072	0.023	10.010	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.006	9.205	-0.181	-0.181	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.102	-0.060	10.397	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.852	-0.926	5.022	-2.412	-2.314	-0.001	-0.001	-0.096	0.000
29	A	29	TYR	0	-0.069	-0.041	5.660	-0.868	-0.868	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.000	0.001	6.216	-0.588	-0.588	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.883	0.941	4.393	1.445	1.591	-0.001	-0.006	-0.139	0.000
32	A	32	ILE	0	-0.023	-0.003	1.840	-1.400	-4.116	13.625	-3.391	-7.518	0.005
33	A	33	GLU	-1	-0.780	-0.868	3.428	-1.059	-0.821	0.008	0.132	-0.377	-0.001
34	A	34	GLU	-1	-0.939	-0.949	6.351	-0.823	-0.823	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.007	0.013	2.351	-0.930	-0.388	1.990	-0.412	-2.121	-0.005
36	A	36	GLU	-1	-0.827	-0.907	3.354	-4.393	-3.055	0.041	-0.637	-0.741	-0.005
37	A	37	ASN	0	-0.074	-0.048	5.985	0.454	0.454	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.030	-0.006	9.130	0.166	0.166	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.006	-0.019	7.124	0.069	0.069	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.013	-0.009	9.734	0.059	0.059	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.935	0.964	11.774	0.439	0.439	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.005	0.033	11.927	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.987	1.009	10.911	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.932	-0.956	14.995	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.057	-0.078	17.352	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.002	-0.012	15.886	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.969	-0.996	16.625	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.041	-0.013	20.500	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.016	-0.001	22.054	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.851	-0.918	22.529	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.034	0.000	24.546	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.047	-0.007	26.902	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.684	0.815	24.712	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.970	-0.998	29.917	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.849	-0.920	31.653	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.087	-0.050	32.986	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-1.010	-1.029	35.676	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.080	-0.010	33.121	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.875	-0.927	32.137	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.058	-0.037	32.433	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.882	-0.953	31.074	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.006	0.008	27.031	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.867	-0.924	26.402	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.958	1.002	26.208	0.109	0.109	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.001	-0.020	23.106	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.829	-0.922	22.277	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.841	0.908	22.444	0.070	0.070	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.940	-0.973	20.023	-0.196	-0.196	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.029	0.009	17.340	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.896	-0.961	17.421	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.040	-0.037	17.873	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.006	14.193	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.026	0.000	12.458	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.018	12.788	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.841	-0.894	11.693	-0.469	-0.469	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	-0.005	6.980	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.029	0.015	8.197	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.059	-0.028	9.535	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.012	-0.005	6.048	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.004	0.002	3.732	-0.981	-0.592	0.019	-0.067	-0.340	0.000
81	A	81	SER	0	-0.052	-0.025	6.002	0.107	0.107	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.020	-0.012	6.274	0.093	0.093	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.922	-0.966	9.177	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.072	-0.049	12.143	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.010	0.013	14.013	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.803	-0.895	16.322	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.761	0.862	18.762	0.096	0.096	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.015	0.012	21.669	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.039	-0.028	23.491	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.021	0.022	26.191	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.824	-0.890	28.439	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.004	-0.004	31.380	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.791	0.867	33.817	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.012	0.014	36.641	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.011	-0.001	38.544	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.023	-0.026	39.175	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.054	-0.013	42.000	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.023	0.009	44.459	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.831	-0.936	45.069	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.800	-0.896	43.683	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.059	-0.033	41.187	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.015	0.010	40.431	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.008	0.010	41.454	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.006	0.000	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.027	0.015	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.773	0.851	36.153	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.834	-0.902	37.043	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.006	0.002	31.551	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.009	0.005	32.540	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.838	0.912	33.318	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.015	0.029	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.024	-0.058	26.724	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.046	-0.029	29.128	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.791	0.882	31.206	0.045	0.045	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.040	-0.033	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.014	-0.008	26.310	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.901	-0.950	27.016	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.837	0.904	27.626	0.066	0.066	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.796	0.896	19.968	0.112	0.112	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.018	0.005	23.880	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.017	-0.014	20.106	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.030	-0.005	25.478	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.025	0.014	27.428	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.823	-0.883	29.923	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.022	-0.001	32.385	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.024	0.003	33.237	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.795	-0.883	35.209	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.027	0.004	37.446	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.060	-0.020	39.976	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.820	-0.898	42.316	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.041	-0.013	44.223	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.852	-0.928	46.749	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.097	-0.043	48.460	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.059	0.032	46.384	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.025	0.005	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.031	-0.032	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.967	0.977	40.873	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.839	-0.918	37.596	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.010	0.020	34.646	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.006	0.009	31.831	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.024	-0.030	28.852	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.027	0.023	28.005	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.025	0.006	24.229	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.871	0.931	23.043	0.101	0.101	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.021	-0.011	21.440	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.841	0.919	14.002	0.413	0.413	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.053	0.015	12.598	0.032	0.032	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.001	0.001	16.116	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.043	-0.027	17.129	0.027	0.027	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.032	0.011	15.100	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.025	0.013	16.115	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.005	-0.002	18.283	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.920	0.986	14.021	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.063	-0.057	14.885	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.735	-0.810	21.340	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.004	0.012	24.138	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.035	0.007	26.011	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.070	-0.029	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.055	0.043	28.095	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.852	0.901	32.906	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.029	0.041	36.122	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.018	-0.020	38.506	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.813	0.873	40.552	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.004	0.029	43.812	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.004	0.004	46.426	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.066	0.027	45.709	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.013	-0.007	48.451	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-1.005	-0.981	50.736	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.048	0.014	52.014	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.049	-0.026	52.028	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.031	0.024	53.041	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.901	0.946	50.217	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.016	-0.008	44.798	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.010	0.000	44.888	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.035	41.516	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.002	0.011	41.274	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.062	-0.038	36.288	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.039	0.051	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.029	-0.031	32.402	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.042	0.039	27.841	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.007	-0.004	27.965	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.011	-0.001	23.048	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.032	-0.015	23.815	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.049	0.042	19.832	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.806	-0.897	21.910	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.000	0.003	22.010	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.832	-0.895	22.911	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.873	-0.949	25.442	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.800	0.882	20.446	0.088	0.088	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.820	-0.893	21.798	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.039	-0.017	24.381	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.925	-0.950	27.413	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.033	-0.027	30.921	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.799	0.880	33.935	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.012	0.000	37.085	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.815	-0.902	40.034	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.863	-0.905	37.538	0.020	0.020	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.035	-0.031	36.637	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.860	0.939	40.589	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.023	40.413	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.810	-0.882	43.975	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.005	-0.012	45.835	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.054	-0.024	46.996	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.973	0.987	50.253	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.030	0.015	50.051	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.002	-0.031	51.057	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.009	0.037	52.836	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.073	-0.050	54.173	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.029	-0.015	56.265	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.023	0.035	56.193	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.005	-0.014	57.148	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.071	-0.036	55.414	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.110	0.105	50.715	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.095	-0.081	52.901	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.886	0.960	47.269	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.058	0.036	45.889	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.875	-0.953	47.521	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.100	-0.065	45.259	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.002	-0.001	45.617	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.041	-0.022	41.989	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.881	0.946	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.014	0.002	38.034	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.023	-0.012	39.721	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.085	0.052	35.081	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.028	-0.041	38.391	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.037	0.003	37.309	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.017	-0.004	34.095	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.007	0.018	37.316	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.014	-0.003	32.858	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.017	-0.010	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.032	-0.002	35.068	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.047	-0.039	38.291	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	CYS	0	0.002	0.015	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.006	-0.012	41.493	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.018	-0.036	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.888	-0.959	42.084	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.800	0.903	35.194	0.036	0.036	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.057	0.026	42.805	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.057	0.002	43.091	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.011	-0.004	39.439	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.081	0.051	39.342	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.057	0.042	38.290	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.969	1.009	38.406	0.018	0.018	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.030	0.004	35.174	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.008	-0.003	34.076	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.020	-0.008	33.928	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.026	-0.025	33.880	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.764	0.867	27.929	0.056	0.056	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.022	0.004	29.691	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.014	30.854	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.859	0.925	28.023	0.037	0.037	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.024	0.020	26.365	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.838	0.890	27.211	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.001	-0.006	29.980	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.053	0.025	20.161	0.011	0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.064	-0.037	24.664	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.003	-0.001	26.546	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.019	-0.020	27.451	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.954	0.983	19.314	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.782	-0.867	25.524	0.060	0.060	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.072	-0.037	28.070	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.835	0.908	26.563	-0.078	-0.078	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.888	-0.930	25.304	0.110	0.110	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.908	0.945	27.378	-0.058	-0.058	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.876	-0.940	30.304	0.063	0.063	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.097	-0.049	26.290	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.025	0.000	28.639	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.083	-0.024	30.647	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.922	0.944	28.647	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	280	SER	0	-0.055	-0.041	35.106	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.802	-0.901	30.097	0.058	0.058	0.000	0.000	0.000	0.000
272	A	282	LYS	1	0.846	0.930	31.217	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.039	0.029	26.739	0.004	0.004	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.793	0.879	24.696	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.068	-0.037	30.367	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	TYR	0	0.054	0.010	30.263	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	ASN	0	-0.042	-0.035	35.429	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	288	PHE	0	0.101	0.021	38.243	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.056	-0.020	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	290	GLN	0	0.031	0.010	39.327	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	ASN	0	0.019	0.011	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.887	0.945	34.495	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	293	VAL	0	-0.016	-0.011	30.157	0.001	0.001	0.000	0.000	0.000	0.000
284	A	294	THR	0	-0.018	-0.015	30.301	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	295	ASP	-1	-0.725	-0.867	25.541	0.052	0.052	0.000	0.000	0.000	0.000
286	A	296	HIS	0	-0.011	-0.008	27.639	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	297	ARG	1	0.804	0.905	23.608	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.039	0.027	20.398	0.009	0.009	0.000	0.000	0.000	0.000
289	A	299	ASN	0	-0.091	-0.039	23.979	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	300	TYR	0	0.035	0.016	24.600	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	THR	0	-0.059	-0.034	26.703	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	302	SER	0	0.021	0.010	28.984	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.016	-0.030	30.835	0.003	0.003	0.000	0.000	0.000	0.000
294	A	304	ARG	1	0.843	0.881	28.392	0.035	0.035	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.022	0.015	33.426	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.017	-0.004	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.842	-0.895	32.936	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	308	ILE	0	-0.015	-0.004	29.023	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	LEU	0	-0.054	-0.047	31.058	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.876	-0.917	33.634	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	311	GLY	0	0.029	0.010	30.289	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.829	-0.884	28.115	-0.065	-0.065	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.015	-0.029	24.882	0.005	0.005	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.745	-0.828	21.912	-0.083	-0.083	0.000	0.000	0.000	0.000
305	A	315	GLU	-1	-0.679	-0.764	22.024	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	316	ILE	0	-0.040	-0.033	23.158	0.012	0.012	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.003	-0.004	18.887	0.015	0.015	0.000	0.000	0.000	0.000
308	A	318	SER	0	0.022	0.016	17.996	0.014	0.014	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.858	0.926	17.927	0.003	0.003	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.087	-0.045	19.465	0.023	0.023	0.000	0.000	0.000	0.000
311	A	321	ILE	0	-0.019	-0.003	13.291	0.025	0.025	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.816	-0.883	14.364	0.105	0.105	0.000	0.000	0.000	0.000
313	A	323	HIS	0	0.046	0.018	14.479	0.047	0.047	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.853	-0.889	14.619	0.269	0.269	0.000	0.000	0.000	0.000
315	A	325	ILE	0	0.022	-0.010	8.957	0.043	0.043	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.879	-0.935	10.965	0.348	0.348	0.000	0.000	0.000	0.000
317	A	327	ASN	0	-0.132	-0.086	13.240	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	328	ASN	0	-0.068	-0.032	13.558	0.040	0.040	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.014	-0.034	10.305	0.081	0.081	0.000	0.000	0.000	0.000
320	A	330	GLU	-1	-0.912	-0.966	7.266	0.616	0.616	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.945	-0.926	6.682	1.357	1.357	0.000	0.000	0.000	0.000
322	A	332	VAL	0	-0.104	-0.049	7.987	0.250	0.250	0.000	0.000	0.000	0.000
323	A	333	LEU	0	-0.109	-0.036	6.528	0.053	0.053	0.000	0.000	0.000	0.000

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