FMO DATABASE

FMODB ID: 5N94Z

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	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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5774098.44111
FMO2-HF: Nuclear repulsion	5636488.573382
FMO2-HF: Total energy	-137609.867727
FMO2-MP2: Total energy	-138013.541212

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.
-119.821	-115.876	0.165	-2.004	-2.105	-0.007

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 : 0.959 / q_NPA : 0.976

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	0.018	0.025	2.935	-9.351	-5.884	0.163	-1.907	-1.723	-0.007
4	A	9	LYS	1	0.846	0.900	5.725	25.859	25.859	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.000	0.014	8.807	0.286	0.286	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.880	-0.926	11.556	-21.023	-21.023	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.032	-0.022	14.053	1.088	1.088	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.013	0.004	16.634	-0.721	-0.721	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.778	-0.846	19.365	-12.593	-12.593	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.008	0.000	22.624	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.012	-0.004	25.497	0.249	0.249	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.021	-0.007	27.994	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.062	0.035	31.187	0.227	0.227	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.762	0.851	32.795	7.737	7.737	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.031	0.024	32.043	0.132	0.132	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.029	0.002	35.670	0.136	0.136	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.035	-0.012	37.689	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.760	0.868	39.588	7.773	7.773	0.000	0.000	0.000	0.000
19	A	34	THR	0	-0.011	-0.021	43.194	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	35	HIS	0	0.035	0.015	38.977	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.794	0.910	31.363	9.262	9.262	0.000	0.000	0.000	0.000
22	A	37	VAL	0	-0.018	-0.009	33.971	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.003	-0.006	29.285	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	39	PRO	0	-0.004	0.007	29.011	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.023	0.001	24.799	-0.251	-0.251	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.035	-0.018	20.448	0.177	0.177	0.000	0.000	0.000	0.000
27	A	42	ILE	0	-0.019	-0.010	18.612	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.012	0.000	15.116	0.184	0.184	0.000	0.000	0.000	0.000
29	A	44	HIS	0	0.007	-0.021	14.402	-1.051	-1.051	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.045	0.007	10.415	0.070	0.070	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.863	-0.931	5.474	-37.340	-37.340	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.024	0.000	8.454	-0.321	-0.321	0.000	0.000	0.000	0.000
33	A	48	VAL	0	-0.046	-0.015	10.234	1.498	1.498	0.000	0.000	0.000	0.000
34	A	49	GLN	0	0.023	-0.005	13.002	0.329	0.329	0.000	0.000	0.000	0.000
35	A	50	GLY	0	-0.017	-0.003	14.946	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.023	-0.023	15.741	0.450	0.450	0.000	0.000	0.000	0.000
37	A	52	ALA	0	0.003	0.007	19.341	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	53	GLU	-1	-0.736	-0.850	21.723	-9.850	-9.850	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.003	-0.011	25.481	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	55	THR	0	-0.041	-0.047	27.601	0.150	0.150	0.000	0.000	0.000	0.000
41	A	56	MET	0	-0.042	0.012	27.736	0.241	0.241	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.810	-0.909	32.374	-7.882	-7.882	0.000	0.000	0.000	0.000
43	A	58	ALA	0	-0.017	-0.021	35.777	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.917	0.950	38.331	7.070	7.070	0.000	0.000	0.000	0.000
45	A	60	PRO	0	-0.001	0.018	38.336	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	61	MET	0	-0.055	-0.027	38.926	0.227	0.227	0.000	0.000	0.000	0.000
47	A	62	TYR	0	-0.005	-0.022	32.751	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.796	0.868	33.424	8.439	8.439	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.829	-0.906	34.489	-8.443	-8.443	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.810	-0.891	29.612	-9.864	-9.864	0.000	0.000	0.000	0.000
51	A	66	THR	0	0.011	-0.011	33.966	0.109	0.109	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.012	-0.006	32.245	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.002	0.002	32.495	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.020	0.015	33.413	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.005	-0.006	28.916	-0.231	-0.231	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.011	-0.004	28.054	-0.376	-0.376	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.870	-0.913	28.608	-9.529	-9.529	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.003	0.004	27.349	-0.188	-0.188	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.008	-0.011	23.121	-0.443	-0.443	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.807	0.859	24.563	9.353	9.353	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.021	0.020	26.211	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.116	-0.065	25.126	0.219	0.219	0.000	0.000	0.000	0.000
63	A	78	PHE	0	-0.005	-0.024	21.943	-0.377	-0.377	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.032	0.018	19.793	-0.691	-0.691	0.000	0.000	0.000	0.000
65	A	80	PRO	0	0.015	-0.001	19.778	-0.722	-0.722	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.030	0.003	20.303	-0.298	-0.298	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.037	-0.030	15.459	-0.730	-0.730	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.016	0.011	14.978	-1.200	-1.200	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.039	-0.022	14.233	0.595	0.595	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.036	-0.002	13.001	-1.634	-1.634	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.019	-0.027	6.694	-0.504	-0.504	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.001	0.000	8.186	1.499	1.499	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.002	-0.007	5.545	-3.862	-3.862	0.000	0.000	0.000	0.000
74	A	89	ASN	0	0.035	0.015	6.275	-1.529	-1.529	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.077	0.039	8.890	0.670	0.670	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.888	-0.948	12.284	-17.227	-17.227	0.000	0.000	0.000	0.000
77	A	92	ALA	0	0.019	0.010	10.998	0.980	0.980	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.014	-0.001	12.097	0.625	0.625	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.051	-0.037	14.563	1.231	1.231	0.000	0.000	0.000	0.000
80	A	95	ASP	-1	-0.948	-0.972	15.935	-14.122	-14.122	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.015	0.019	16.057	0.697	0.697	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.030	-0.001	17.997	0.657	0.657	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.013	-0.022	20.833	0.638	0.638	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.046	-0.033	22.505	0.365	0.365	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.022	0.005	24.259	0.450	0.450	0.000	0.000	0.000	0.000
86	A	101	ARG	1	0.962	0.972	26.949	8.924	8.924	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.024	0.014	29.645	0.092	0.092	0.000	0.000	0.000	0.000
88	A	103	ASN	0	-0.030	-0.024	28.453	-0.191	-0.191	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.897	0.944	25.466	10.256	10.256	0.000	0.000	0.000	0.000
90	A	105	MET	0	0.001	0.010	25.354	-0.393	-0.393	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.029	0.000	25.805	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.821	0.930	21.071	11.962	11.962	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.000	0.013	21.341	-0.654	-0.654	0.000	0.000	0.000	0.000
94	A	109	MET	0	-0.028	0.013	21.037	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	110	VAL	0	0.030	0.015	17.720	-0.477	-0.477	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.738	-0.854	16.743	-15.513	-15.513	0.000	0.000	0.000	0.000
97	A	112	MET	0	0.014	-0.004	16.141	-0.700	-0.700	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.009	0.020	16.880	-0.481	-0.481	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.032	0.008	13.227	-1.002	-1.002	0.000	0.000	0.000	0.000
100	A	115	TRP	0	-0.059	-0.051	11.673	-2.064	-2.064	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.756	-0.832	12.392	-17.046	-17.046	0.000	0.000	0.000	0.000
102	A	117	LEU	0	0.004	0.013	10.544	-0.510	-0.510	0.000	0.000	0.000	0.000
103	A	118	TRP	0	-0.015	0.002	3.821	-1.249	-0.981	0.000	-0.056	-0.212	0.000
104	A	119	ALA	0	0.029	0.014	8.072	-2.159	-2.159	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.799	0.890	10.255	16.072	16.072	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.085	-0.051	5.832	-1.840	-1.840	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.059	-0.027	3.656	-3.239	-3.029	0.002	-0.041	-0.170	0.000
108	A	123	GLY	0	0.004	0.016	6.979	0.832	0.832	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.054	-0.032	9.496	1.565	1.565	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.026	0.016	12.035	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.013	0.002	13.983	-0.456	-0.456	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.038	0.008	15.041	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.014	-0.002	14.353	0.178	0.178	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.025	0.002	9.433	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.051	-0.019	12.806	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	131	GLY	0	0.013	0.007	15.827	0.446	0.446	0.000	0.000	0.000	0.000
117	A	132	GLY	0	-0.042	-0.022	17.412	0.579	0.579	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.055	-0.036	19.046	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.782	0.915	21.518	10.560	10.560	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.883	-0.944	23.728	-10.900	-10.900	0.000	0.000	0.000	0.000
121	A	136	GLN	0	-0.017	-0.011	25.397	0.129	0.129	0.000	0.000	0.000	0.000
122	A	137	VAL	0	-0.027	-0.014	26.271	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.776	-0.876	29.236	-7.853	-7.853	0.000	0.000	0.000	0.000
124	A	139	VAL	0	-0.058	-0.027	31.856	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.012	0.000	34.147	0.230	0.230	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.085	-0.036	37.088	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.007	-0.021	38.293	0.071	0.071	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.052	-0.013	41.058	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.035	0.013	44.691	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	ILE	0	-0.001	-0.001	46.608	0.071	0.071	0.000	0.000	0.000	0.000
131	A	146	GLN	0	-0.046	-0.024	49.235	0.066	0.066	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.016	-0.010	52.556	0.035	0.035	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.809	-0.902	56.089	-5.166	-5.166	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.789	-0.888	55.606	-5.249	-5.249	0.000	0.000	0.000	0.000
135	A	150	GLN	0	-0.004	0.006	55.610	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	151	ALA	0	0.011	-0.001	54.686	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.055	-0.043	50.592	-0.148	-0.148	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.026	0.018	51.115	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.865	-0.918	52.042	-5.780	-5.780	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.023	-0.007	47.296	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.006	-0.002	47.000	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.996	1.006	47.345	5.507	5.507	0.000	0.000	0.000	0.000
143	A	158	ARG	1	0.839	0.906	47.953	5.896	5.896	0.000	0.000	0.000	0.000
144	A	159	HIS	1	0.820	0.891	43.163	6.575	6.575	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.060	0.027	43.581	-0.155	-0.155	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.927	-0.958	45.080	-6.165	-6.165	0.000	0.000	0.000	0.000
147	A	162	GLN	0	-0.066	-0.022	41.948	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.061	0.035	41.003	-0.189	-0.189	0.000	0.000	0.000	0.000
149	A	164	TYR	0	-0.066	-0.042	37.009	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.839	0.917	36.086	7.969	7.969	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.771	0.870	35.258	7.836	7.836	0.000	0.000	0.000	0.000
152	A	167	ILE	0	0.003	0.014	39.970	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.831	0.921	36.793	7.751	7.751	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.002	-0.009	42.490	0.001	0.001	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.792	0.894	42.573	6.854	6.854	0.000	0.000	0.000	0.000
156	A	171	ILE	0	-0.040	-0.011	45.962	0.148	0.148	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.949	0.973	48.476	5.504	5.504	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.089	0.041	51.107	0.085	0.085	0.000	0.000	0.000	0.000
159	A	174	GLY	0	-0.037	-0.002	54.141	0.046	0.046	0.000	0.000	0.000	0.000
160	A	175	TRP	0	-0.078	-0.044	52.574	0.139	0.139	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.683	-0.826	51.820	-5.646	-5.646	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.007	-0.004	52.494	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	178	GLN	0	-0.013	-0.006	54.833	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	179	PRO	0	-0.002	0.009	51.285	0.002	0.002	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.018	0.020	49.259	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	181	ARG	1	0.881	0.943	51.715	5.061	5.061	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.026	0.019	55.080	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	183	THR	0	-0.065	-0.054	48.882	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	184	ARG	1	0.775	0.870	46.832	6.066	6.066	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.929	-0.975	52.321	-5.122	-5.122	0.000	0.000	0.000	0.000
171	A	186	ALA	0	-0.072	-0.034	53.699	0.038	0.038	0.000	0.000	0.000	0.000
172	A	187	PHE	0	-0.059	-0.037	49.645	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	188	PRO	0	0.062	0.032	50.546	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.884	-0.943	48.375	-5.933	-5.933	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.086	-0.021	45.328	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.849	0.910	36.835	7.685	7.685	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.019	0.015	42.791	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	193	THR	0	-0.022	-0.007	40.289	0.032	0.032	0.000	0.000	0.000	0.000
179	A	194	VAL	0	0.037	0.020	43.439	0.081	0.081	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.827	-0.910	41.598	-7.136	-7.136	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.032	0.010	43.229	0.146	0.146	0.000	0.000	0.000	0.000
182	A	197	ASN	0	-0.008	-0.006	42.970	0.016	0.016	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.024	-0.008	42.968	0.016	0.016	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.062	-0.018	45.018	0.099	0.099	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.057	-0.048	48.310	0.125	0.125	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.007	-0.035	49.562	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.032	-0.001	49.708	0.040	0.040	0.000	0.000	0.000	0.000
188	A	203	ALA	0	-0.046	-0.017	52.505	0.070	0.070	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.830	-0.897	52.755	-5.490	-5.490	0.000	0.000	0.000	0.000
190	A	205	ALA	0	0.013	0.012	52.511	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	206	GLY	0	-0.003	0.003	53.493	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.803	0.894	54.816	5.344	5.344	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.036	-0.002	49.205	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.910	0.950	51.984	5.389	5.389	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.028	-0.014	53.792	0.005	0.005	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.020	0.002	49.383	0.024	0.024	0.000	0.000	0.000	0.000
197	A	212	ASP	-1	-0.771	-0.875	50.731	-5.893	-5.893	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.944	-0.936	51.984	-5.211	-5.211	0.000	0.000	0.000	0.000
199	A	214	TYR	0	-0.031	-0.047	51.670	0.041	0.041	0.000	0.000	0.000	0.000
200	A	215	ASP	-1	-0.911	-0.933	48.299	-5.986	-5.986	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.012	0.006	45.769	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.028	-0.037	40.266	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	218	TYR	0	-0.028	-0.040	37.598	-0.143	-0.143	0.000	0.000	0.000	0.000
204	A	219	ILE	0	0.030	0.012	42.376	0.079	0.079	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.762	-0.888	37.492	-7.810	-7.810	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.019	0.026	38.517	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	222	PRO	0	0.043	0.018	41.253	0.072	0.072	0.000	0.000	0.000	0.000
208	A	223	LEU	0	-0.003	0.012	44.343	0.156	0.156	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.042	0.016	43.665	-0.132	-0.132	0.000	0.000	0.000	0.000
210	A	225	TRP	0	0.039	0.014	36.688	-0.188	-0.188	0.000	0.000	0.000	0.000
211	A	226	ASP	-1	-0.870	-0.947	38.545	-7.257	-7.257	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.750	-0.859	39.788	-6.786	-6.786	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.038	-0.032	36.170	-0.141	-0.141	0.000	0.000	0.000	0.000
214	A	229	VAL	0	-0.059	-0.032	40.831	0.033	0.033	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.858	-0.943	44.142	-5.998	-5.998	0.000	0.000	0.000	0.000
216	A	231	HIS	0	-0.077	-0.054	42.475	0.087	0.087	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.003	0.008	43.035	0.058	0.058	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.839	-0.894	44.714	-5.705	-5.705	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.007	-0.020	46.587	0.129	0.129	0.000	0.000	0.000	0.000
220	A	235	ALA	0	-0.005	-0.003	44.706	0.091	0.091	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.852	0.937	45.834	6.281	6.281	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.794	0.888	49.763	5.737	5.737	0.000	0.000	0.000	0.000
223	A	238	ILE	0	-0.058	-0.006	47.326	0.141	0.141	0.000	0.000	0.000	0.000
224	A	239	ARG	1	0.894	0.939	48.966	5.660	5.660	0.000	0.000	0.000	0.000
225	A	240	THR	0	-0.017	-0.014	45.679	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	241	PRO	0	-0.018	0.002	41.738	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	242	LEU	0	0.031	0.022	42.165	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	243	CYS	0	-0.029	-0.011	36.829	-0.208	-0.208	0.000	0.000	0.000	0.000
229	A	244	LEU	0	-0.009	0.014	35.592	0.093	0.093	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.699	-0.826	34.204	-8.630	-8.630	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.857	-0.925	34.135	-7.916	-7.916	0.000	0.000	0.000	0.000
232	A	247	SER	0	0.020	0.007	35.060	-0.208	-0.208	0.000	0.000	0.000	0.000
233	A	248	VAL	0	-0.048	-0.024	30.512	-0.090	-0.090	0.000	0.000	0.000	0.000
234	A	249	ALA	0	0.056	0.032	30.018	-0.209	-0.209	0.000	0.000	0.000	0.000
235	A	250	SER	0	-0.017	-0.038	27.081	-0.366	-0.366	0.000	0.000	0.000	0.000
236	A	251	ALA	0	0.042	0.013	25.113	0.278	0.278	0.000	0.000	0.000	0.000
237	A	252	SER	0	-0.053	-0.037	27.230	0.352	0.352	0.000	0.000	0.000	0.000
238	A	253	ASP	-1	-0.774	-0.853	30.042	-8.670	-8.670	0.000	0.000	0.000	0.000
239	A	254	ALA	0	0.065	0.042	29.768	0.263	0.263	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.952	0.983	30.813	8.639	8.639	0.000	0.000	0.000	0.000
241	A	256	LYS	1	0.789	0.875	32.605	8.860	8.860	0.000	0.000	0.000	0.000
242	A	257	ALA	0	0.059	0.026	35.191	0.214	0.214	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.013	0.002	32.906	0.204	0.204	0.000	0.000	0.000	0.000
244	A	259	ALA	0	-0.042	-0.020	36.564	0.154	0.154	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.050	-0.023	38.240	0.182	0.182	0.000	0.000	0.000	0.000
246	A	261	GLY	0	0.009	0.009	40.222	0.197	0.197	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.037	-0.018	39.148	0.119	0.119	0.000	0.000	0.000	0.000
248	A	263	GLY	0	0.031	-0.002	39.719	0.062	0.062	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.029	-0.002	38.295	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	265	VAL	0	-0.042	-0.019	35.222	-0.113	-0.113	0.000	0.000	0.000	0.000
251	A	266	ILE	0	0.004	-0.005	31.032	0.066	0.066	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.000	0.011	32.121	-0.423	-0.423	0.000	0.000	0.000	0.000
253	A	268	LEU	0	-0.021	-0.011	25.342	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.843	0.920	28.303	8.307	8.307	0.000	0.000	0.000	0.000
255	A	270	VAL	0	0.040	0.011	21.729	0.059	0.059	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.051	0.010	24.378	-0.196	-0.196	0.000	0.000	0.000	0.000
257	A	272	ARG	1	0.733	0.859	25.696	8.982	8.982	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.028	-0.008	24.325	0.134	0.134	0.000	0.000	0.000	0.000
259	A	274	GLY	0	-0.012	0.002	24.129	-0.122	-0.122	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.038	0.016	20.297	-0.458	-0.458	0.000	0.000	0.000	0.000
261	A	276	HIS	0	-0.027	-0.019	17.316	0.720	0.720	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.026	-0.010	16.227	0.257	0.257	0.000	0.000	0.000	0.000
263	A	278	GLU	-1	-0.814	-0.890	18.039	-11.156	-11.156	0.000	0.000	0.000	0.000
264	A	279	SER	0	0.017	-0.023	21.693	0.578	0.578	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.858	0.955	13.848	16.041	16.041	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.949	0.972	17.869	13.724	13.724	0.000	0.000	0.000	0.000
267	A	282	VAL	0	-0.005	-0.004	23.107	0.423	0.423	0.000	0.000	0.000	0.000
268	A	283	HIS	0	0.012	0.006	23.743	0.537	0.537	0.000	0.000	0.000	0.000
269	A	284	ASP	-1	-0.862	-0.926	21.839	-11.571	-11.571	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.035	-0.019	25.481	0.315	0.315	0.000	0.000	0.000	0.000
271	A	286	ALA	0	0.028	0.021	28.256	0.312	0.312	0.000	0.000	0.000	0.000
272	A	287	GLN	0	0.019	0.016	27.613	0.158	0.158	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.114	-0.067	29.000	0.241	0.241	0.000	0.000	0.000	0.000
274	A	289	PHE	0	-0.007	-0.011	30.742	0.191	0.191	0.000	0.000	0.000	0.000
275	A	290	GLY	0	-0.026	-0.002	32.982	0.243	0.243	0.000	0.000	0.000	0.000
276	A	291	ALA	0	-0.012	0.009	33.499	0.162	0.162	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.009	0.008	32.054	-0.308	-0.308	0.000	0.000	0.000	0.000
278	A	293	VAL	0	-0.008	-0.013	27.533	0.057	0.057	0.000	0.000	0.000	0.000
279	A	294	TRP	0	-0.024	-0.025	30.409	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	295	CYS	0	-0.021	0.003	26.248	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.024	0.013	29.284	0.272	0.272	0.000	0.000	0.000	0.000
282	A	297	GLY	0	-0.030	-0.020	30.225	-0.247	-0.247	0.000	0.000	0.000	0.000
283	A	298	MET	0	-0.038	-0.025	30.730	0.290	0.290	0.000	0.000	0.000	0.000
284	A	299	LEU	0	-0.005	0.002	32.765	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.798	-0.877	27.944	-9.399	-9.399	0.000	0.000	0.000	0.000
286	A	301	SER	0	0.036	-0.005	28.017	0.112	0.112	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.032	-0.020	27.505	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	303	ILE	0	0.021	0.024	22.108	-0.312	-0.312	0.000	0.000	0.000	0.000
289	A	304	GLY	0	0.026	0.012	23.450	-0.360	-0.360	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.788	0.895	25.311	9.243	9.243	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.052	0.024	22.348	0.043	0.043	0.000	0.000	0.000	0.000
292	A	307	HIS	0	-0.012	-0.012	17.836	-0.201	-0.201	0.000	0.000	0.000	0.000
293	A	308	ASN	0	-0.023	-0.022	21.920	-0.443	-0.443	0.000	0.000	0.000	0.000
294	A	309	ILE	0	0.013	0.023	24.195	0.133	0.133	0.000	0.000	0.000	0.000
295	A	310	HIS	0	0.048	0.026	18.348	-0.306	-0.306	0.000	0.000	0.000	0.000
296	A	311	LEU	0	0.001	0.017	20.793	-0.146	-0.146	0.000	0.000	0.000	0.000
297	A	312	SER	0	-0.032	-0.036	21.765	0.272	0.272	0.000	0.000	0.000	0.000
298	A	313	THR	0	-0.007	-0.015	20.802	0.255	0.255	0.000	0.000	0.000	0.000
299	A	314	LEU	0	-0.005	0.004	19.143	0.061	0.061	0.000	0.000	0.000	0.000
300	A	315	SER	0	0.004	-0.011	22.949	0.428	0.428	0.000	0.000	0.000	0.000
301	A	316	ASN	0	-0.017	-0.031	25.813	0.560	0.560	0.000	0.000	0.000	0.000
302	A	317	PHE	0	-0.016	-0.004	23.851	0.342	0.342	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.850	0.916	28.516	9.181	9.181	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.031	-0.006	31.977	0.290	0.290	0.000	0.000	0.000	0.000
305	A	320	PRO	0	0.012	0.002	32.588	-0.234	-0.234	0.000	0.000	0.000	0.000
306	A	321	GLY	0	0.048	0.040	31.279	0.118	0.118	0.000	0.000	0.000	0.000
307	A	322	ASP	-1	-0.754	-0.851	32.338	-7.785	-7.785	0.000	0.000	0.000	0.000
308	A	323	THR	0	-0.019	-0.009	27.777	0.160	0.160	0.000	0.000	0.000	0.000
309	A	324	SER	0	-0.026	-0.005	30.944	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	325	SER	0	0.033	-0.016	32.973	-0.178	-0.178	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.046	0.034	31.382	0.162	0.162	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.070	-0.064	33.444	0.245	0.245	0.000	0.000	0.000	0.000
313	A	328	ARG	1	0.911	0.952	36.803	7.870	7.870	0.000	0.000	0.000	0.000
314	A	329	TYR	0	-0.076	-0.028	34.677	0.255	0.255	0.000	0.000	0.000	0.000
315	A	330	TRP	0	0.033	0.019	32.311	0.196	0.196	0.000	0.000	0.000	0.000
316	A	331	GLU	-1	-0.886	-0.937	37.189	-7.870	-7.870	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.812	0.897	32.800	8.928	8.928	0.000	0.000	0.000	0.000
318	A	333	ASP	-1	-0.744	-0.869	30.274	-9.700	-9.700	0.000	0.000	0.000	0.000
319	A	334	LEU	0	-0.009	-0.016	28.299	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	335	ILE	0	-0.067	-0.022	24.917	-0.425	-0.425	0.000	0.000	0.000	0.000
321	A	336	GLN	0	-0.021	-0.013	24.708	0.436	0.436	0.000	0.000	0.000	0.000
322	A	337	GLU	-1	-0.783	-0.866	23.553	-11.855	-11.855	0.000	0.000	0.000	0.000
323	A	338	PRO	0	-0.025	-0.014	27.470	0.097	0.097	0.000	0.000	0.000	0.000
324	A	339	LEU	0	0.005	0.007	25.629	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.760	-0.841	29.696	-8.170	-8.170	0.000	0.000	0.000	0.000
326	A	341	ALA	0	0.004	-0.007	32.363	-0.161	-0.161	0.000	0.000	0.000	0.000
327	A	342	VAL	0	-0.022	-0.021	34.240	0.239	0.239	0.000	0.000	0.000	0.000
328	A	343	ASP	-1	-0.829	-0.905	36.197	-7.535	-7.535	0.000	0.000	0.000	0.000
329	A	344	GLY	0	0.026	0.026	36.992	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	345	LEU	0	-0.042	-0.010	32.568	-0.141	-0.141	0.000	0.000	0.000	0.000
331	A	346	MET	0	-0.014	0.001	28.494	0.066	0.066	0.000	0.000	0.000	0.000
332	A	347	PRO	0	0.012	-0.003	28.116	-0.240	-0.240	0.000	0.000	0.000	0.000
333	A	348	VAL	0	-0.002	0.000	21.276	-0.050	-0.050	0.000	0.000	0.000	0.000
334	A	349	PRO	0	-0.053	-0.008	22.257	0.043	0.043	0.000	0.000	0.000	0.000
335	A	350	GLN	0	0.004	-0.002	20.953	-0.999	-0.999	0.000	0.000	0.000	0.000
336	A	351	GLY	0	0.067	0.024	18.235	0.185	0.185	0.000	0.000	0.000	0.000
337	A	352	PRO	0	-0.024	-0.007	13.085	-0.133	-0.133	0.000	0.000	0.000	0.000
338	A	353	GLY	0	0.023	0.002	13.615	0.460	0.460	0.000	0.000	0.000	0.000
339	A	354	THR	0	-0.030	-0.061	14.811	0.638	0.638	0.000	0.000	0.000	0.000
340	A	355	GLY	0	-0.026	0.002	17.775	0.684	0.684	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.013	-0.005	19.552	0.655	0.655	0.000	0.000	0.000	0.000
342	A	357	THR	0	-0.014	-0.037	20.200	-1.075	-1.075	0.000	0.000	0.000	0.000
343	A	358	LEU	0	0.003	-0.001	22.226	0.517	0.517	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.785	-0.870	24.543	-9.871	-9.871	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.829	0.864	22.897	12.449	12.449	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.941	-0.956	27.757	-8.774	-8.774	0.000	0.000	0.000	0.000
347	A	362	PHE	0	0.046	0.015	31.368	0.208	0.208	0.000	0.000	0.000	0.000
348	A	363	LEU	0	0.020	0.011	26.897	0.172	0.172	0.000	0.000	0.000	0.000
349	A	364	ALA	0	0.000	0.028	30.923	0.148	0.148	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.084	-0.053	32.389	0.304	0.304	0.000	0.000	0.000	0.000
351	A	366	VAL	0	-0.026	-0.006	33.402	0.266	0.266	0.000	0.000	0.000	0.000
352	A	367	THR	0	-0.055	-0.047	31.287	-0.159	-0.159	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.851	-0.882	33.705	-7.647	-7.647	0.000	0.000	0.000	0.000
354	A	369	ALA	0	-0.027	-0.023	33.454	0.146	0.146	0.000	0.000	0.000	0.000
355	A	370	GLN	0	-0.010	-0.008	28.298	-0.469	-0.469	0.000	0.000	0.000	0.000
356	A	371	GLU	-1	-0.792	-0.846	26.870	-10.017	-10.017	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.864	-0.918	22.033	-13.765	-13.765	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.049	-0.034	22.121	0.153	0.153	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.896	0.916	17.792	14.160	14.160	0.000	0.000	0.000	0.000
360	A	375	ALA	0	-0.004	0.016	17.147	0.672	0.672	0.000	0.000	0.000	0.000

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