FMO DATABASE

FMODB ID: K2RJ3

Calculation Name: 1R0M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RYA6

Base Structure: X-ray

Registration Date: 2023-09-26

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5757823.244241
FMO2-HF: Nuclear repulsion	5620214.912448
FMO2-HF: Total energy	-137608.331792
FMO2-MP2: Total energy	-138011.881147

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-116.597	-113.931	-0.017	-1.171	-1.478	0.004

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.977

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	8	PHE	0	0.037	0.034	3.712	-4.289	-2.204	-0.023	-1.038	-1.024	0.004
4	A	9	LYS	1	0.916	0.962	6.567	24.491	24.491	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.007	0.004	9.407	0.288	0.288	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.959	-0.984	12.685	-20.527	-20.527	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.030	-0.022	14.950	1.015	1.015	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.001	0.000	17.690	-0.592	-0.592	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.780	-0.858	20.305	-12.197	-12.197	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.027	-0.008	23.150	-0.180	-0.180	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.024	0.004	25.656	0.278	0.278	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.023	-0.011	28.037	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.056	0.031	31.072	0.181	0.181	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.864	0.944	32.688	7.479	7.479	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.029	0.012	32.150	0.088	0.088	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.007	-0.009	35.766	0.147	0.147	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.004	0.016	37.537	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.837	0.914	39.668	7.441	7.441	0.000	0.000	0.000	0.000
19	A	34	THR	0	-0.072	-0.052	41.774	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	35	HIS	0	0.042	0.028	39.042	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.913	0.962	32.093	8.874	8.874	0.000	0.000	0.000	0.000
22	A	37	VAL	0	-0.009	-0.004	33.691	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.009	-0.005	28.957	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	39	PRO	0	-0.013	0.003	28.420	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.016	0.007	24.516	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.024	-0.005	20.125	0.159	0.159	0.000	0.000	0.000	0.000
27	A	42	ILE	0	-0.014	-0.008	18.837	-0.252	-0.252	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.024	-0.010	15.334	0.132	0.132	0.000	0.000	0.000	0.000
29	A	44	HIS	0	-0.002	-0.024	14.983	-1.040	-1.040	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.053	0.010	11.471	0.057	0.057	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.842	-0.920	6.641	-35.073	-35.073	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.035	-0.008	9.088	-0.555	-0.555	0.000	0.000	0.000	0.000
33	A	48	VAL	0	-0.061	-0.014	9.859	1.404	1.404	0.000	0.000	0.000	0.000
34	A	49	GLN	0	0.041	-0.005	12.762	0.165	0.165	0.000	0.000	0.000	0.000
35	A	50	GLY	0	-0.038	-0.008	14.855	-0.253	-0.253	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.022	-0.018	15.638	0.490	0.490	0.000	0.000	0.000	0.000
37	A	52	ALA	0	-0.007	0.004	19.327	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	53	GLU	-1	-0.750	-0.857	21.341	-9.871	-9.871	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.015	-0.014	25.061	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	55	THR	0	-0.023	-0.045	27.172	0.141	0.141	0.000	0.000	0.000	0.000
41	A	56	MET	0	-0.031	-0.001	27.666	0.236	0.236	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.883	-0.939	32.103	-7.742	-7.742	0.000	0.000	0.000	0.000
43	A	58	ALA	0	-0.012	-0.020	35.477	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.915	0.946	37.828	6.954	6.954	0.000	0.000	0.000	0.000
45	A	60	PRO	0	0.011	0.019	37.960	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	61	MET	0	-0.043	-0.020	38.841	0.159	0.159	0.000	0.000	0.000	0.000
47	A	62	TYR	0	0.006	-0.021	33.004	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.852	0.899	33.239	8.350	8.350	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.857	-0.924	33.057	-8.493	-8.493	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.823	-0.896	29.567	-9.628	-9.628	0.000	0.000	0.000	0.000
51	A	66	THR	0	0.000	-0.015	34.000	0.093	0.093	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.022	-0.001	32.302	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.017	-0.006	32.653	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.019	0.014	33.737	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.028	0.012	28.807	-0.221	-0.221	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.000	-0.013	28.366	-0.341	-0.341	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.955	-0.970	29.200	-9.327	-9.327	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.018	0.020	26.981	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.026	-0.028	23.380	-0.409	-0.409	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.846	0.899	24.899	9.291	9.291	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.002	0.011	26.549	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.058	-0.027	25.295	0.090	0.090	0.000	0.000	0.000	0.000
63	A	78	PHE	0	-0.017	-0.031	21.856	-0.359	-0.359	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.020	0.010	20.313	-0.665	-0.665	0.000	0.000	0.000	0.000
65	A	80	PRO	0	0.000	-0.005	20.049	-0.688	-0.688	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.025	0.006	20.175	-0.334	-0.334	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.018	-0.016	15.650	-0.716	-0.716	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.005	0.012	15.170	-1.150	-1.150	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.041	-0.024	14.678	0.450	0.450	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.040	-0.011	12.958	-0.781	-0.781	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.031	-0.028	6.576	-1.426	-1.426	0.000	0.000	0.000	0.000
72	A	87	PHE	0	0.002	0.002	8.267	1.263	1.263	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.010	-0.011	5.413	-3.291	-3.291	0.000	0.000	0.000	0.000
74	A	89	ASN	0	0.023	0.010	6.007	-1.434	-1.434	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.082	0.033	8.581	0.607	0.607	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.914	-0.964	11.889	-17.356	-17.356	0.000	0.000	0.000	0.000
77	A	92	ALA	0	0.004	0.004	10.695	0.932	0.932	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.001	0.009	11.864	0.700	0.700	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.030	-0.028	14.200	1.244	1.244	0.000	0.000	0.000	0.000
80	A	95	ASP	-1	-0.998	-0.990	15.616	-14.208	-14.208	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.033	0.027	16.122	0.642	0.642	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.060	-0.026	17.986	0.718	0.718	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.041	-0.025	20.850	0.619	0.619	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.027	-0.010	22.636	0.499	0.499	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.023	-0.001	24.604	0.405	0.405	0.000	0.000	0.000	0.000
86	A	101	ARG	1	0.963	0.972	27.035	8.748	8.748	0.000	0.000	0.000	0.000
87	A	102	GLY	0	-0.003	0.005	29.577	0.132	0.132	0.000	0.000	0.000	0.000
88	A	103	ASN	0	0.003	-0.009	28.137	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.920	0.964	25.405	10.004	10.004	0.000	0.000	0.000	0.000
90	A	105	MET	0	0.027	0.030	25.219	-0.379	-0.379	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.033	0.011	25.472	-0.313	-0.313	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.888	0.949	20.753	11.749	11.749	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.004	0.010	21.107	-0.620	-0.620	0.000	0.000	0.000	0.000
94	A	109	MET	0	-0.027	0.017	20.738	-0.285	-0.285	0.000	0.000	0.000	0.000
95	A	110	VAL	0	0.043	0.018	17.590	-0.492	-0.492	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.767	-0.881	16.511	-15.378	-15.378	0.000	0.000	0.000	0.000
97	A	112	MET	0	0.008	-0.011	15.838	-0.647	-0.647	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.005	0.019	16.480	-0.472	-0.472	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.024	0.002	12.688	-0.946	-0.946	0.000	0.000	0.000	0.000
100	A	115	TRP	0	-0.051	-0.033	11.481	-1.928	-1.928	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.779	-0.874	12.050	-16.791	-16.791	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.004	0.008	10.262	-0.574	-0.574	0.000	0.000	0.000	0.000
103	A	118	TRP	0	-0.008	0.001	3.484	-1.447	-1.088	0.004	-0.090	-0.273	0.000
104	A	119	ALA	0	0.029	0.012	7.646	-2.067	-2.067	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.825	0.898	9.753	15.711	15.711	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.081	-0.033	5.458	-2.031	-2.031	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.058	-0.028	3.575	-2.871	-2.649	0.002	-0.043	-0.181	0.000
108	A	123	GLY	0	-0.015	0.006	7.029	0.912	0.912	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.050	-0.024	9.499	1.366	1.366	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.024	0.016	11.909	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.033	0.005	13.960	-0.526	-0.526	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.029	0.005	15.005	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.028	-0.014	14.065	0.157	0.157	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.011	0.009	9.258	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.066	-0.021	12.966	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	131	GLY	0	0.000	-0.002	15.923	0.568	0.568	0.000	0.000	0.000	0.000
117	A	132	GLY	0	-0.027	-0.003	17.649	0.600	0.600	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.056	-0.036	19.228	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.903	0.965	21.684	10.263	10.263	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.883	-0.942	23.390	-10.999	-10.999	0.000	0.000	0.000	0.000
121	A	136	GLN	0	-0.023	-0.020	25.358	0.085	0.085	0.000	0.000	0.000	0.000
122	A	137	VAL	0	-0.001	0.005	26.036	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.897	-0.951	29.068	-7.925	-7.925	0.000	0.000	0.000	0.000
124	A	139	VAL	0	-0.046	-0.011	31.850	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.010	0.000	34.185	0.235	0.235	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.066	-0.024	36.904	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.015	-0.011	38.358	0.050	0.050	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.058	-0.018	41.059	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.028	0.011	44.716	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.001	-0.005	46.444	0.057	0.057	0.000	0.000	0.000	0.000
131	A	146	GLN	0	-0.037	-0.019	48.842	0.049	0.049	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.014	-0.008	52.541	0.032	0.032	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.835	-0.918	56.094	-5.071	-5.071	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.821	-0.934	55.730	-5.180	-5.180	0.000	0.000	0.000	0.000
135	A	150	GLN	0	0.000	0.001	55.688	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	151	ALA	0	0.047	0.028	54.688	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.056	-0.040	50.608	-0.148	-0.148	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.012	0.009	51.204	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.940	-0.961	52.156	-5.680	-5.680	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.015	-0.006	47.299	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	156	VAL	0	-0.015	-0.022	47.300	-0.168	-0.168	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.987	0.997	47.646	5.424	5.424	0.000	0.000	0.000	0.000
143	A	158	ARG	1	0.945	0.989	46.543	6.007	6.007	0.000	0.000	0.000	0.000
144	A	159	HIS	1	0.803	0.884	43.400	6.535	6.535	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.054	0.018	43.707	-0.152	-0.152	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.926	-0.952	45.027	-6.170	-6.170	0.000	0.000	0.000	0.000
147	A	162	GLN	0	-0.056	-0.025	42.075	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.088	0.054	41.108	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	164	TYR	0	-0.125	-0.058	37.267	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.918	0.974	35.877	7.883	7.883	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.809	0.900	35.362	7.735	7.735	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.008	0.009	40.176	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.888	0.940	36.981	7.603	7.603	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.006	-0.006	42.536	0.016	0.016	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.964	0.991	44.097	6.513	6.513	0.000	0.000	0.000	0.000
156	A	171	ILE	0	-0.044	-0.008	46.018	0.139	0.139	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.929	0.970	48.283	5.504	5.504	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.093	0.046	50.870	0.092	0.092	0.000	0.000	0.000	0.000
159	A	174	GLY	0	-0.018	-0.007	54.011	0.033	0.033	0.000	0.000	0.000	0.000
160	A	175	TRP	0	-0.081	-0.040	52.131	0.125	0.125	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.682	-0.824	51.803	-5.607	-5.607	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.012	-0.006	52.727	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	178	GLN	0	-0.034	-0.022	54.876	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.011	0.014	51.617	0.017	0.017	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.016	0.013	49.482	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	181	ARG	1	0.940	0.991	51.990	5.049	5.049	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.013	0.010	55.281	0.011	0.011	0.000	0.000	0.000	0.000
168	A	183	THR	0	-0.064	-0.048	49.107	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	184	ARG	1	0.785	0.882	47.077	5.992	5.992	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.951	-0.972	52.549	-5.047	-5.047	0.000	0.000	0.000	0.000
171	A	186	ALA	0	-0.065	-0.023	53.833	0.037	0.037	0.000	0.000	0.000	0.000
172	A	187	PHE	0	-0.081	-0.049	49.616	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	188	PRO	0	0.054	0.018	50.596	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.869	-0.926	48.322	-5.872	-5.872	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.087	-0.024	45.406	-0.160	-0.160	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.955	0.983	38.102	7.434	7.434	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.016	0.009	43.178	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	193	THR	0	-0.021	-0.013	40.175	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	194	VAL	0	0.021	0.005	43.457	0.082	0.082	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.865	-0.934	40.919	-7.160	-7.160	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.027	-0.018	43.138	0.143	0.143	0.000	0.000	0.000	0.000
182	A	197	ASN	0	-0.020	-0.017	42.849	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.018	-0.001	42.740	0.005	0.005	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.074	-0.027	44.870	0.097	0.097	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.061	-0.051	48.182	0.122	0.122	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.009	-0.013	49.396	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.041	0.004	49.643	0.053	0.053	0.000	0.000	0.000	0.000
188	A	203	ALA	0	-0.046	-0.019	52.536	0.058	0.058	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.839	-0.913	52.676	-5.431	-5.431	0.000	0.000	0.000	0.000
190	A	205	ALA	0	-0.002	-0.002	52.794	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	206	GLY	0	0.001	0.000	53.823	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.854	0.921	55.022	5.268	5.268	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.044	0.011	49.101	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.910	0.962	52.086	5.376	5.376	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.051	-0.032	53.845	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.009	-0.001	49.455	0.025	0.025	0.000	0.000	0.000	0.000
197	A	212	ASP	-1	-0.780	-0.873	50.942	-5.828	-5.828	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.996	-0.989	51.872	-5.203	-5.203	0.000	0.000	0.000	0.000
199	A	214	TYR	0	0.033	0.013	51.623	0.025	0.025	0.000	0.000	0.000	0.000
200	A	215	ASP	-1	-0.903	-0.933	48.618	-5.903	-5.903	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.042	-0.021	45.605	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.060	-0.046	39.946	-0.069	-0.069	0.000	0.000	0.000	0.000
203	A	218	TYR	0	0.014	-0.013	37.749	-0.125	-0.125	0.000	0.000	0.000	0.000
204	A	219	ILE	0	0.003	0.002	42.506	0.057	0.057	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.857	-0.926	37.363	-7.682	-7.682	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.016	0.004	38.653	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	222	PRO	0	0.035	0.009	41.509	0.077	0.077	0.000	0.000	0.000	0.000
208	A	223	LEU	0	-0.011	0.003	44.512	0.152	0.152	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.043	0.021	44.010	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	225	TRP	0	0.108	0.036	36.651	-0.176	-0.176	0.000	0.000	0.000	0.000
211	A	226	ASP	-1	-0.929	-0.970	38.550	-7.216	-7.216	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.767	-0.870	39.604	-6.727	-6.727	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.058	-0.038	36.311	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	229	VAL	0	-0.016	-0.013	40.849	0.053	0.053	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.878	-0.949	44.059	-6.064	-6.064	0.000	0.000	0.000	0.000
216	A	231	HIS	0	-0.068	-0.042	42.456	0.138	0.138	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.005	0.008	43.275	0.051	0.051	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.866	-0.918	44.803	-5.660	-5.660	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.012	-0.020	46.675	0.122	0.122	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.015	0.003	44.783	0.090	0.090	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.876	0.951	46.692	6.209	6.209	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.789	0.889	49.684	5.710	5.710	0.000	0.000	0.000	0.000
223	A	238	ILE	0	-0.082	-0.028	47.714	0.149	0.149	0.000	0.000	0.000	0.000
224	A	239	ARG	1	0.924	0.948	49.258	5.524	5.524	0.000	0.000	0.000	0.000
225	A	240	THR	0	-0.029	-0.017	45.732	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	241	PRO	0	-0.008	0.004	41.972	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	242	LEU	0	0.030	0.019	42.160	0.017	0.017	0.000	0.000	0.000	0.000
228	A	243	CYS	0	-0.033	-0.011	36.967	-0.198	-0.198	0.000	0.000	0.000	0.000
229	A	244	LEU	0	-0.001	0.019	35.758	0.104	0.104	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.707	-0.834	34.460	-8.403	-8.403	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.903	-0.948	34.062	-7.775	-7.775	0.000	0.000	0.000	0.000
232	A	247	SER	0	0.030	0.023	34.807	-0.227	-0.227	0.000	0.000	0.000	0.000
233	A	248	VAL	0	-0.024	-0.005	30.429	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	249	ALA	0	0.020	0.008	29.831	-0.196	-0.196	0.000	0.000	0.000	0.000
235	A	250	SER	0	0.013	-0.010	26.957	-0.346	-0.346	0.000	0.000	0.000	0.000
236	A	251	ALA	0	0.075	0.025	25.301	0.290	0.290	0.000	0.000	0.000	0.000
237	A	252	SER	0	-0.091	-0.045	27.359	0.262	0.262	0.000	0.000	0.000	0.000
238	A	253	ASP	-1	-0.857	-0.927	30.096	-8.492	-8.492	0.000	0.000	0.000	0.000
239	A	254	ALA	0	0.043	0.024	29.842	0.260	0.260	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.958	0.985	31.095	8.662	8.662	0.000	0.000	0.000	0.000
241	A	256	LYS	1	0.882	0.935	32.739	8.561	8.561	0.000	0.000	0.000	0.000
242	A	257	ALA	0	0.079	0.042	35.192	0.214	0.214	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.007	0.005	32.813	0.192	0.192	0.000	0.000	0.000	0.000
244	A	259	ALA	0	-0.047	-0.027	36.533	0.159	0.159	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.077	-0.038	38.242	0.179	0.179	0.000	0.000	0.000	0.000
246	A	261	GLY	0	0.001	0.008	40.121	0.187	0.187	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.026	-0.013	39.390	0.132	0.132	0.000	0.000	0.000	0.000
248	A	263	GLY	0	0.031	-0.009	39.606	0.084	0.084	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.034	-0.004	38.445	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	265	VAL	0	-0.033	-0.016	35.379	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.013	-0.001	31.145	0.065	0.065	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.019	0.006	32.491	-0.398	-0.398	0.000	0.000	0.000	0.000
253	A	268	LEU	0	-0.018	-0.017	25.332	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.847	0.933	28.312	8.250	8.250	0.000	0.000	0.000	0.000
255	A	270	VAL	0	0.058	0.019	21.713	0.019	0.019	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.041	0.008	24.240	-0.225	-0.225	0.000	0.000	0.000	0.000
257	A	272	ARG	1	0.766	0.881	25.534	8.803	8.803	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.022	-0.008	24.123	0.130	0.130	0.000	0.000	0.000	0.000
259	A	274	GLY	0	-0.046	-0.016	23.672	-0.166	-0.166	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.037	0.015	20.223	-0.476	-0.476	0.000	0.000	0.000	0.000
261	A	276	HIS	0	-0.009	-0.011	17.071	0.601	0.601	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.019	0.000	16.168	0.261	0.261	0.000	0.000	0.000	0.000
263	A	278	GLU	-1	-0.838	-0.920	18.033	-11.034	-11.034	0.000	0.000	0.000	0.000
264	A	279	SER	0	0.040	0.004	21.567	0.638	0.638	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.916	0.973	14.649	15.309	15.309	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.904	0.955	17.602	13.643	13.643	0.000	0.000	0.000	0.000
267	A	282	VAL	0	0.005	0.004	22.958	0.393	0.393	0.000	0.000	0.000	0.000
268	A	283	HIS	0	-0.007	0.008	23.838	0.528	0.528	0.000	0.000	0.000	0.000
269	A	284	ASP	-1	-0.857	-0.929	21.930	-11.445	-11.445	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.037	-0.018	25.509	0.294	0.294	0.000	0.000	0.000	0.000
271	A	286	ALA	0	0.036	0.018	28.288	0.300	0.300	0.000	0.000	0.000	0.000
272	A	287	GLN	0	0.034	0.029	27.783	0.155	0.155	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.122	-0.059	28.981	0.247	0.247	0.000	0.000	0.000	0.000
274	A	289	PHE	0	-0.015	-0.018	30.714	0.188	0.188	0.000	0.000	0.000	0.000
275	A	290	GLY	0	-0.048	-0.012	32.960	0.236	0.236	0.000	0.000	0.000	0.000
276	A	291	ALA	0	-0.012	0.004	33.368	0.233	0.233	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.025	0.006	32.156	-0.299	-0.299	0.000	0.000	0.000	0.000
278	A	293	VAL	0	0.000	-0.012	27.608	0.072	0.072	0.000	0.000	0.000	0.000
279	A	294	TRP	0	-0.026	-0.025	30.675	-0.039	-0.039	0.000	0.000	0.000	0.000
280	A	295	CYS	0	0.022	0.022	27.649	-0.145	-0.145	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.025	0.024	29.568	0.241	0.241	0.000	0.000	0.000	0.000
282	A	297	GLY	0	-0.019	-0.009	30.023	-0.278	-0.278	0.000	0.000	0.000	0.000
283	A	298	MET	0	-0.052	-0.034	30.600	0.311	0.311	0.000	0.000	0.000	0.000
284	A	299	LEU	0	-0.037	-0.020	32.562	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.802	-0.892	27.757	-9.401	-9.401	0.000	0.000	0.000	0.000
286	A	301	SER	0	0.021	-0.008	27.832	0.135	0.135	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.047	-0.005	27.516	-0.151	-0.151	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.005	0.007	22.102	-0.328	-0.328	0.000	0.000	0.000	0.000
289	A	304	GLY	0	0.018	0.001	23.413	-0.336	-0.336	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.834	0.918	25.145	9.036	9.036	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.055	0.027	22.280	0.008	0.008	0.000	0.000	0.000	0.000
292	A	307	HIS	0	-0.004	-0.018	17.600	-0.248	-0.248	0.000	0.000	0.000	0.000
293	A	308	ASN	0	-0.033	-0.026	21.656	-0.374	-0.374	0.000	0.000	0.000	0.000
294	A	309	ILE	0	-0.018	0.003	24.013	0.083	0.083	0.000	0.000	0.000	0.000
295	A	310	HIS	0	0.056	0.025	18.779	-0.187	-0.187	0.000	0.000	0.000	0.000
296	A	311	LEU	0	-0.003	0.012	20.815	-0.120	-0.120	0.000	0.000	0.000	0.000
297	A	312	SER	0	-0.026	-0.032	21.746	0.243	0.243	0.000	0.000	0.000	0.000
298	A	313	THR	0	-0.056	-0.034	21.057	0.216	0.216	0.000	0.000	0.000	0.000
299	A	314	LEU	0	-0.015	-0.011	19.406	0.024	0.024	0.000	0.000	0.000	0.000
300	A	315	SER	0	-0.020	-0.022	23.283	0.418	0.418	0.000	0.000	0.000	0.000
301	A	316	ASN	0	-0.018	-0.039	26.141	0.561	0.561	0.000	0.000	0.000	0.000
302	A	317	PHE	0	0.001	0.012	24.273	0.303	0.303	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.818	0.901	28.823	9.138	9.138	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.041	-0.013	32.098	0.308	0.308	0.000	0.000	0.000	0.000
305	A	320	PRO	0	0.015	0.005	32.564	-0.209	-0.209	0.000	0.000	0.000	0.000
306	A	321	GLY	0	0.047	0.032	31.217	0.084	0.084	0.000	0.000	0.000	0.000
307	A	322	ASP	-1	-0.828	-0.907	32.283	-7.776	-7.776	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.007	-0.004	27.896	-0.129	-0.129	0.000	0.000	0.000	0.000
309	A	324	SER	0	0.021	0.014	31.031	0.012	0.012	0.000	0.000	0.000	0.000
310	A	325	SER	0	0.024	0.010	32.818	-0.205	-0.205	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.070	0.044	31.331	0.189	0.189	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.020	-0.020	33.401	0.231	0.231	0.000	0.000	0.000	0.000
313	A	328	ARG	1	0.832	0.912	36.725	7.711	7.711	0.000	0.000	0.000	0.000
314	A	329	TYR	0	-0.091	-0.038	34.941	0.239	0.239	0.000	0.000	0.000	0.000
315	A	330	TRP	0	-0.032	-0.032	32.379	0.196	0.196	0.000	0.000	0.000	0.000
316	A	331	GLU	-1	-0.776	-0.885	36.892	-7.990	-7.990	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.666	0.914	32.962	8.629	8.629	0.000	0.000	0.000	0.000
318	A	333	ASP	-1	-0.651	-0.887	30.352	-9.587	-9.587	0.000	0.000	0.000	0.000
319	A	334	LEU	0	-0.024	-0.027	28.322	0.019	0.019	0.000	0.000	0.000	0.000
320	A	335	ILE	0	-0.057	-0.012	24.869	-0.345	-0.345	0.000	0.000	0.000	0.000
321	A	336	GLN	0	-0.040	-0.028	24.769	0.390	0.390	0.000	0.000	0.000	0.000
322	A	337	GLU	-1	-0.792	-0.862	23.401	-11.549	-11.549	0.000	0.000	0.000	0.000
323	A	338	PRO	0	-0.027	-0.004	27.569	0.095	0.095	0.000	0.000	0.000	0.000
324	A	339	LEU	0	0.036	0.013	25.811	-0.135	-0.135	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.798	-0.906	29.883	-7.996	-7.996	0.000	0.000	0.000	0.000
326	A	341	ALA	0	-0.012	-0.013	32.699	-0.125	-0.125	0.000	0.000	0.000	0.000
327	A	342	VAL	0	-0.012	-0.016	33.949	0.233	0.233	0.000	0.000	0.000	0.000
328	A	343	ASP	-1	-0.869	-0.934	36.121	-7.405	-7.405	0.000	0.000	0.000	0.000
329	A	344	GLY	0	0.032	0.018	36.786	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	345	LEU	0	-0.050	-0.024	32.398	-0.141	-0.141	0.000	0.000	0.000	0.000
331	A	346	MET	0	-0.026	-0.002	28.283	0.076	0.076	0.000	0.000	0.000	0.000
332	A	347	PRO	0	0.034	0.011	27.786	-0.220	-0.220	0.000	0.000	0.000	0.000
333	A	348	VAL	0	-0.015	-0.008	21.354	-0.047	-0.047	0.000	0.000	0.000	0.000
334	A	349	PRO	0	-0.046	-0.001	22.212	0.034	0.034	0.000	0.000	0.000	0.000
335	A	350	GLN	0	-0.004	-0.012	21.058	-0.900	-0.900	0.000	0.000	0.000	0.000
336	A	351	GLY	0	0.073	0.037	18.111	0.114	0.114	0.000	0.000	0.000	0.000
337	A	352	PRO	0	-0.035	-0.017	13.071	-0.083	-0.083	0.000	0.000	0.000	0.000
338	A	353	GLY	0	0.047	0.008	13.576	0.491	0.491	0.000	0.000	0.000	0.000
339	A	354	THR	0	0.016	-0.011	14.689	0.475	0.475	0.000	0.000	0.000	0.000
340	A	355	GLY	0	-0.024	0.005	17.761	0.641	0.641	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.033	-0.009	19.562	0.584	0.584	0.000	0.000	0.000	0.000
342	A	357	THR	0	-0.045	-0.054	20.370	-0.920	-0.920	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.009	-0.009	22.275	0.484	0.484	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.832	-0.917	24.459	-9.859	-9.859	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.850	0.899	22.764	12.105	12.105	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.914	-0.957	27.673	-8.600	-8.600	0.000	0.000	0.000	0.000
347	A	362	PHE	0	0.045	0.028	31.179	0.269	0.269	0.000	0.000	0.000	0.000
348	A	363	LEU	0	0.004	0.007	26.972	0.168	0.168	0.000	0.000	0.000	0.000
349	A	364	ALA	0	0.009	0.022	30.816	0.148	0.148	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.097	-0.056	32.387	0.303	0.303	0.000	0.000	0.000	0.000
351	A	366	VAL	0	-0.038	-0.011	33.068	0.259	0.259	0.000	0.000	0.000	0.000
352	A	367	THR	0	-0.050	-0.036	31.433	-0.170	-0.170	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.929	-0.967	33.673	-7.560	-7.560	0.000	0.000	0.000	0.000
354	A	369	ALA	0	-0.040	-0.029	33.456	0.140	0.140	0.000	0.000	0.000	0.000
355	A	370	GLN	0	0.000	0.001	28.648	-0.510	-0.510	0.000	0.000	0.000	0.000
356	A	371	GLU	-1	-0.786	-0.849	27.307	-9.872	-9.872	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.852	-0.920	22.923	-13.096	-13.096	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.072	-0.054	22.689	0.185	0.185	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.899	0.929	19.727	13.432	13.432	0.000	0.000	0.000	0.000
360	A	375	ALA	0	0.011	0.016	17.822	0.613	0.613	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)