FMO DATABASE

FMODB ID: J2QL9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4884529.265824
FMO2-HF: Nuclear repulsion	4753524.500412
FMO2-HF: Total energy	-131004.765412
FMO2-MP2: Total energy	-131392.486049

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.
-23.043	-24.375	36.021	-11.841	-22.846	0.011

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 : 0.128 / q_NPA : 0.049

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	-0.786	-0.902	3.342	-1.438	0.444	0.012	-0.761	-1.133	0.002
4	A	4	LYS	1	0.911	0.938	3.999	-0.535	-0.143	0.003	-0.078	-0.317	0.000
5	A	5	LYN	0	-0.042	0.001	2.223	-6.459	-5.099	6.207	-2.349	-5.217	0.004
6	A	6	LYS	1	0.860	0.893	1.670	-2.383	-7.158	13.328	-4.576	-3.977	0.017
7	A	7	GLU	-1	-0.960	-0.979	3.382	-0.849	-0.726	0.101	0.105	-0.328	0.003
8	A	8	ILE	0	-0.009	-0.011	6.684	-0.670	-0.670	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.785	-0.902	5.605	-0.427	-0.427	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.779	0.892	5.371	-0.870	-0.870	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.114	-0.080	9.336	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.003	0.015	9.863	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	0.009	10.864	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.850	0.940	12.712	-0.330	-0.330	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.042	-0.048	15.607	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.937	-0.948	18.858	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.007	0.016	15.135	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.010	-0.015	19.333	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.042	0.000	19.215	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.848	-0.895	18.213	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.007	0.005	15.578	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.005	0.015	14.612	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.874	0.918	14.443	0.158	0.158	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.037	-0.001	11.565	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.027	-0.004	10.135	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.025	0.021	9.339	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.035	-0.023	9.651	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.823	-0.887	4.863	-2.791	-2.671	-0.001	-0.003	-0.115	0.000
29	A	29	TYR	0	-0.079	-0.065	5.139	-0.975	-0.882	-0.001	0.000	-0.091	0.000
30	A	30	ALA	0	-0.025	-0.006	6.312	-0.434	-0.434	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.926	0.948	4.076	1.772	1.948	-0.001	-0.013	-0.163	0.000
32	A	32	ILE	0	-0.041	-0.012	2.035	-2.008	-3.481	10.989	-2.992	-6.524	-0.006
33	A	33	GLU	-1	-0.779	-0.869	3.369	-0.222	-0.014	0.006	0.246	-0.459	-0.001
34	A	34	GLU	-1	-0.953	-0.969	6.279	-0.672	-0.672	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.017	0.004	2.345	-0.473	-1.311	5.135	-0.962	-3.336	-0.005
36	A	36	GLU	-1	-0.837	-0.891	3.789	-3.052	-2.354	0.007	-0.288	-0.417	-0.002
37	A	37	ASN	0	-0.053	-0.035	6.136	0.365	0.365	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.024	-0.008	8.888	0.109	0.109	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.013	-0.031	6.298	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.050	-0.021	8.992	0.037	0.037	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.893	0.934	11.286	0.289	0.289	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.003	0.019	10.849	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.854	0.925	11.050	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.908	-0.943	14.467	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.048	-0.056	16.713	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.013	-0.001	15.250	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.925	-0.969	16.329	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.049	-0.016	20.172	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.009	-0.021	21.189	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.843	-0.923	21.731	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.017	0.003	24.641	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.036	0.000	26.271	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.662	0.782	23.796	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-1.012	-1.020	29.459	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.876	-0.928	30.980	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.063	-0.034	32.466	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.977	-0.993	35.738	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.081	-0.029	32.772	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.873	-0.927	31.186	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.045	-0.010	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.954	-1.022	30.292	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.028	0.022	26.546	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.869	-0.908	25.862	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.933	0.988	25.905	0.075	0.075	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.010	-0.017	22.569	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.788	-0.869	21.539	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.847	0.901	21.628	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.866	-0.929	19.258	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.000	0.016	16.255	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.848	-0.940	16.745	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.048	-0.025	17.451	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.032	-0.013	13.849	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.031	-0.019	12.137	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.019	12.404	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.832	-0.891	11.690	-0.371	-0.371	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	-0.001	6.321	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.014	0.009	7.885	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.041	-0.026	9.233	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	-0.009	5.859	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.003	-0.001	3.421	-1.484	-0.782	0.236	-0.170	-0.769	-0.001
81	A	81	SER	0	-0.037	-0.017	5.720	0.056	0.056	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.014	0.002	6.026	0.115	0.115	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.873	-0.937	9.031	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.076	-0.049	11.778	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.035	-0.021	13.715	0.042	0.042	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.792	-0.892	15.747	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.756	0.857	17.993	0.112	0.112	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.024	0.009	20.779	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.053	-0.026	22.930	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.029	0.024	25.668	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.818	-0.877	28.002	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.000	0.002	30.852	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.786	0.859	33.389	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.024	0.017	36.327	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.012	0.014	38.541	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.050	-0.040	39.327	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.070	0.002	41.643	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.006	0.015	43.971	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.809	-0.916	44.384	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.796	-0.882	43.020	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.040	-0.016	40.538	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.030	0.018	39.856	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.030	-0.007	40.881	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.005	-0.004	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.017	0.008	36.223	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.754	0.842	36.052	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.826	-0.897	36.590	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.001	-0.001	31.229	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.016	0.012	31.949	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.812	0.899	32.883	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.009	0.022	29.189	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.036	-0.063	26.702	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.053	-0.032	28.515	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.780	0.864	30.310	0.041	0.041	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.029	-0.034	21.520	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.004	-0.006	25.546	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.882	-0.931	26.419	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.830	0.894	27.585	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.808	0.900	19.488	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.027	-0.002	23.057	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.025	-0.011	19.433	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.020	-0.001	24.776	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.024	0.014	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.825	-0.880	29.237	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.035	0.011	31.747	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.037	-0.001	33.088	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.799	-0.879	34.994	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.041	0.009	36.923	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.048	-0.021	39.580	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.856	-0.911	41.778	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.060	-0.027	44.100	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.864	-0.938	46.584	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.064	-0.037	48.220	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.055	0.038	46.137	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.022	0.006	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.030	-0.024	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.970	0.978	40.621	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.851	-0.920	37.324	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.004	0.010	34.229	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.002	0.003	31.571	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.006	-0.006	28.259	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.021	0.014	27.395	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.009	-0.003	23.740	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.866	0.926	22.480	0.092	0.092	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.015	-0.001	21.027	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.849	0.918	13.728	0.341	0.341	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.039	0.006	12.134	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.014	0.016	15.786	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.044	-0.032	16.752	0.025	0.025	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.034	0.015	14.413	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.002	0.010	15.382	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.004	-0.006	17.577	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.871	0.949	13.094	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.036	-0.044	14.762	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.748	-0.826	21.020	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.000	0.012	23.627	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.033	0.010	25.408	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.059	-0.022	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.056	0.037	27.891	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.831	0.890	32.672	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.044	0.033	35.771	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.002	-0.012	38.404	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.796	0.863	40.095	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.009	0.015	43.503	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.005	0.007	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.051	0.021	45.076	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.008	0.002	47.878	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.967	-0.963	50.523	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.018	0.009	51.970	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.036	-0.034	51.527	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.021	0.027	52.308	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.869	0.903	49.802	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.014	0.015	44.216	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.003	0.017	45.256	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	-0.022	41.604	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.041	-0.018	40.916	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.025	-0.015	36.059	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.014	0.022	35.269	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.010	-0.014	31.980	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.024	0.025	27.561	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.014	-0.011	27.573	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.025	0.013	22.395	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.038	-0.020	23.234	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.071	0.046	19.414	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.822	-0.895	21.484	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	0.005	21.444	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.825	-0.891	22.794	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.884	-0.948	25.388	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.795	0.886	20.239	0.117	0.117	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.806	-0.885	21.452	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.032	-0.020	23.938	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.922	-0.950	26.994	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.042	-0.031	30.338	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.816	0.889	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.003	-0.007	36.497	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.816	-0.899	39.384	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.878	36.695	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.054	-0.029	35.953	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.829	0.924	40.067	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	-0.021	40.116	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.803	-0.873	43.613	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.010	-0.006	45.286	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.048	-0.029	46.560	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.991	0.987	49.855	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.033	0.029	49.341	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.027	-0.032	50.672	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.026	0.028	52.246	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.056	-0.012	53.279	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.002	-0.026	55.925	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.027	0.040	55.538	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.015	-0.006	56.504	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.030	-0.011	55.284	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.080	0.069	50.088	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.087	-0.066	52.303	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.818	0.922	46.049	0.017	0.017	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.002	-0.008	45.896	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.842	-0.927	46.681	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.118	-0.071	44.515	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.006	0.003	45.434	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.041	-0.023	41.734	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.858	0.929	41.945	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.031	0.021	37.336	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.044	-0.040	39.468	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.059	0.048	34.983	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.004	-0.020	37.865	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.048	-0.014	36.955	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.018	-0.004	33.607	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.018	0.004	37.007	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.005	0.001	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.035	-0.013	36.945	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.008	0.013	34.659	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.072	-0.062	37.928	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.003	0.020	38.373	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.003	-0.019	41.095	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.043	0.009	39.809	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.867	-0.949	41.397	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.798	0.892	34.401	0.041	0.041	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.037	0.000	42.167	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.056	0.006	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.004	0.010	38.711	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.092	0.062	38.642	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.046	0.031	37.747	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.912	0.970	38.195	0.029	0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.051	0.014	34.769	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.002	-0.007	33.819	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.036	0.006	33.447	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.010	-0.011	33.321	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.753	0.849	27.756	0.062	0.062	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.017	0.008	28.973	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.015	30.245	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.823	0.889	27.537	0.053	0.053	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.046	0.033	25.824	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.833	0.894	26.778	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.014	0.001	29.557	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.053	0.026	19.585	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.033	24.491	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.017	-0.002	26.304	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.037	-0.022	27.210	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.929	0.974	19.261	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.790	-0.878	25.339	0.029	0.029	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.090	-0.048	27.928	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.811	0.889	26.084	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.859	-0.923	24.989	0.065	0.065	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.924	0.956	27.236	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.860	-0.912	30.633	0.037	0.037	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.062	-0.035	26.390	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.038	-0.005	28.214	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.109	-0.053	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.915	0.929	28.595	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	280	SER	0	-0.059	-0.041	35.293	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	281	GLU	-1	-0.797	-0.889	29.869	0.035	0.035	0.000	0.000	0.000	0.000
272	A	282	LYS	1	0.860	0.945	31.180	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.043	0.027	26.637	0.001	0.001	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.790	0.878	24.568	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.047	-0.030	30.310	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	TYR	0	0.048	0.024	30.106	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	287	ASN	0	-0.059	-0.053	35.155	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	288	PHE	0	0.099	0.034	38.180	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.046	-0.028	40.467	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	290	GLN	0	0.015	0.020	38.934	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	ASN	0	0.031	0.013	37.119	0.000	0.000	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.875	0.940	33.950	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	293	VAL	0	-0.009	-0.006	29.762	0.000	0.000	0.000	0.000	0.000	0.000
284	A	294	THR	0	-0.004	-0.012	29.907	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	295	ASP	-1	-0.724	-0.854	25.170	0.033	0.033	0.000	0.000	0.000	0.000
286	A	296	HIS	0	-0.015	-0.004	26.960	0.000	0.000	0.000	0.000	0.000	0.000
287	A	297	ARG	1	0.781	0.883	23.119	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.050	0.031	20.041	0.006	0.006	0.000	0.000	0.000	0.000
289	A	299	ASN	0	-0.091	-0.040	23.734	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	300	TYR	0	0.041	0.017	24.197	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	THR	0	-0.061	-0.040	26.322	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	302	SER	0	0.005	0.001	28.368	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	303	TYR	0	-0.011	-0.028	30.390	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ARG	1	0.828	0.874	27.888	0.028	0.028	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.054	-0.005	33.236	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	306	GLN	0	-0.019	-0.020	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.819	-0.895	32.653	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	308	ILE	0	-0.010	0.002	28.870	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	LEU	0	0.001	-0.027	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.858	-0.900	33.250	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	311	GLY	0	0.045	0.027	29.527	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.820	-0.886	27.775	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.038	-0.026	24.783	0.003	0.003	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.734	-0.814	21.569	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	315	GLU	-1	-0.690	-0.757	21.694	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	316	ILE	0	-0.034	-0.023	22.331	0.010	0.010	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.002	0.000	19.078	0.012	0.012	0.000	0.000	0.000	0.000
308	A	318	SER	0	0.006	-0.006	17.757	0.011	0.011	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.837	0.918	17.589	0.003	0.003	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.097	-0.044	19.034	0.017	0.017	0.000	0.000	0.000	0.000
311	A	321	ILE	0	-0.006	-0.005	13.240	0.018	0.018	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.824	-0.892	13.851	0.090	0.090	0.000	0.000	0.000	0.000
313	A	323	HIS	0	0.004	0.001	14.282	0.032	0.032	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.828	-0.875	14.441	0.194	0.194	0.000	0.000	0.000	0.000
315	A	325	ILE	0	0.032	0.002	8.746	0.041	0.041	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.786	-0.852	10.938	0.251	0.251	0.000	0.000	0.000	0.000
317	A	327	ASN	0	-0.149	-0.088	12.794	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	328	ASN	0	-0.032	-0.013	13.092	0.001	0.001	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.052	-0.043	10.097	0.062	0.062	0.000	0.000	0.000	0.000
320	A	330	GLU	-1	-0.899	-0.964	7.007	0.555	0.555	0.000	0.000	0.000	0.000
321	A	331	GLU	-1	-0.937	-0.931	6.429	0.961	0.961	0.000	0.000	0.000	0.000
322	A	332	VAL	0	-0.060	-0.033	7.838	0.038	0.038	0.000	0.000	0.000	0.000
323	A	333	LEU	0	-0.116	-0.047	6.087	-0.047	-0.047	0.000	0.000	0.000	0.000

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