FMO DATABASE

FMODB ID: 4LN5N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5758673.250714
FMO2-HF: Nuclear repulsion	5621063.351589
FMO2-HF: Total energy	-137609.899125
FMO2-MP2: Total energy	-138013.406229

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.
-116.157	-113.036	-0.008	-1.46	-1.653	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 : 0.959 / q_NPA : 0.972

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	0.026	0.023	3.620	-5.562	-3.025	-0.016	-1.323	-1.198	0.004
4	A	9	LYS	1	0.852	0.904	6.339	24.884	24.884	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.012	0.006	9.180	0.244	0.244	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.886	-0.935	11.758	-21.006	-21.006	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.034	-0.020	14.369	1.010	1.010	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.002	0.001	17.072	-0.628	-0.628	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.751	-0.834	19.796	-12.329	-12.329	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.020	-0.005	22.959	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.013	-0.001	25.740	0.286	0.286	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.018	-0.009	28.067	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.054	0.029	31.073	0.185	0.185	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.788	0.871	32.718	7.655	7.655	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.019	0.011	32.105	0.089	0.089	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.037	0.004	35.797	0.139	0.139	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.017	0.001	37.210	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.844	0.926	39.640	7.534	7.534	0.000	0.000	0.000	0.000
19	A	34	THR	0	-0.045	-0.034	41.914	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	35	HIS	0	0.027	0.019	39.028	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.868	0.938	31.540	9.078	9.078	0.000	0.000	0.000	0.000
22	A	37	VAL	0	-0.014	-0.008	33.677	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	38	VAL	0	-0.015	-0.010	28.973	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	39	PRO	0	-0.012	0.013	28.518	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.032	0.009	24.587	-0.239	-0.239	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.020	-0.005	20.178	0.145	0.145	0.000	0.000	0.000	0.000
27	A	42	ILE	0	-0.016	-0.008	18.851	-0.275	-0.275	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.019	-0.005	15.389	0.135	0.135	0.000	0.000	0.000	0.000
29	A	44	HIS	0	0.010	-0.015	14.708	-1.119	-1.119	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.055	0.011	10.815	0.071	0.071	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.832	-0.909	5.984	-35.454	-35.454	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.038	-0.011	8.671	-0.548	-0.548	0.000	0.000	0.000	0.000
33	A	48	VAL	0	-0.044	-0.009	9.876	1.471	1.471	0.000	0.000	0.000	0.000
34	A	49	GLN	0	0.021	-0.013	12.779	0.377	0.377	0.000	0.000	0.000	0.000
35	A	50	GLY	0	-0.025	0.000	14.882	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.017	-0.015	15.669	0.490	0.490	0.000	0.000	0.000	0.000
37	A	52	ALA	0	-0.006	0.008	19.359	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	53	GLU	-1	-0.748	-0.860	21.312	-9.877	-9.877	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.020	-0.023	25.033	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	55	THR	0	-0.019	-0.041	27.144	0.133	0.133	0.000	0.000	0.000	0.000
41	A	56	MET	0	-0.044	-0.002	27.529	0.240	0.240	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.854	-0.931	32.078	-7.836	-7.836	0.000	0.000	0.000	0.000
43	A	58	ALA	0	-0.016	-0.021	35.450	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.927	0.952	37.801	6.977	6.977	0.000	0.000	0.000	0.000
45	A	60	PRO	0	0.001	0.013	37.947	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	61	MET	0	-0.045	-0.021	38.792	0.179	0.179	0.000	0.000	0.000	0.000
47	A	62	TYR	0	0.010	-0.013	32.679	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.826	0.879	33.178	8.407	8.407	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.836	-0.906	33.805	-8.448	-8.448	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.826	-0.898	29.493	-9.738	-9.738	0.000	0.000	0.000	0.000
51	A	66	THR	0	0.007	-0.012	33.978	0.094	0.094	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.015	-0.003	32.298	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.008	-0.003	32.625	-0.202	-0.202	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.016	0.013	33.711	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.010	0.004	28.819	-0.225	-0.225	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.004	-0.010	28.383	-0.353	-0.353	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.887	-0.938	29.172	-9.398	-9.398	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.011	0.004	27.136	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.015	-0.022	23.210	-0.412	-0.412	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.826	0.885	24.903	9.283	9.283	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.007	0.017	26.528	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.094	-0.052	25.331	0.137	0.137	0.000	0.000	0.000	0.000
63	A	78	PHE	0	-0.005	-0.024	21.879	-0.350	-0.350	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.029	0.013	20.158	-0.681	-0.681	0.000	0.000	0.000	0.000
65	A	80	PRO	0	0.006	-0.002	20.123	-0.692	-0.692	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.033	0.003	20.422	-0.335	-0.335	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.021	-0.019	15.758	-0.714	-0.714	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.013	0.008	15.332	-1.183	-1.183	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.045	-0.028	14.569	0.507	0.507	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.042	-0.001	13.310	-1.049	-1.049	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.022	-0.024	6.889	-0.381	-0.381	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.005	-0.001	8.536	1.379	1.379	0.000	0.000	0.000	0.000
73	A	88	ALA	0	-0.005	-0.013	5.405	-3.500	-3.500	0.000	0.000	0.000	0.000
74	A	89	ASN	0	0.036	0.017	5.979	-1.785	-1.785	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.082	0.034	8.570	0.650	0.650	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.910	-0.959	11.931	-17.475	-17.475	0.000	0.000	0.000	0.000
77	A	92	ALA	0	0.009	0.006	10.644	0.950	0.950	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.007	0.005	11.841	0.715	0.715	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.045	-0.040	14.187	1.228	1.228	0.000	0.000	0.000	0.000
80	A	95	ASP	-1	-0.963	-0.972	15.686	-14.124	-14.124	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.026	0.025	16.111	0.648	0.648	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.058	-0.026	17.984	0.730	0.730	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.045	-0.031	20.861	0.632	0.632	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.015	-0.004	22.628	0.340	0.340	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.028	-0.003	24.267	0.439	0.439	0.000	0.000	0.000	0.000
86	A	101	ARG	1	0.961	0.973	27.022	8.823	8.823	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.011	0.012	29.567	0.131	0.131	0.000	0.000	0.000	0.000
88	A	103	ASN	0	-0.017	-0.019	28.120	-0.204	-0.204	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.879	0.932	25.404	10.149	10.149	0.000	0.000	0.000	0.000
90	A	105	MET	0	0.024	0.022	25.199	-0.386	-0.386	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.035	0.007	25.449	-0.323	-0.323	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.859	0.937	20.723	11.855	11.855	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.004	0.011	21.085	-0.635	-0.635	0.000	0.000	0.000	0.000
94	A	109	MET	0	-0.031	0.019	20.714	-0.293	-0.293	0.000	0.000	0.000	0.000
95	A	110	VAL	0	0.037	0.013	17.483	-0.508	-0.508	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.741	-0.854	16.503	-15.467	-15.467	0.000	0.000	0.000	0.000
97	A	112	MET	0	0.013	-0.006	15.816	-0.674	-0.674	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.001	0.013	16.454	-0.497	-0.497	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.024	0.003	12.711	-0.980	-0.980	0.000	0.000	0.000	0.000
100	A	115	TRP	0	-0.049	-0.038	11.677	-1.986	-1.986	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.772	-0.856	12.027	-16.913	-16.913	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.005	0.007	10.292	-0.575	-0.575	0.000	0.000	0.000	0.000
103	A	118	TRP	0	-0.007	0.002	3.368	-1.444	-1.096	0.004	-0.088	-0.264	0.000
104	A	119	ALA	0	0.021	0.011	7.620	-2.139	-2.139	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.828	0.897	9.731	15.810	15.810	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.082	-0.040	5.386	-1.936	-1.936	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.063	-0.028	3.513	-3.032	-2.796	0.004	-0.049	-0.191	0.000
108	A	123	GLY	0	-0.013	0.007	7.046	0.986	0.986	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.047	-0.024	9.458	1.413	1.413	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.034	0.020	11.897	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.025	0.004	13.940	-0.532	-0.532	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.030	0.006	14.990	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.023	-0.013	14.277	0.142	0.142	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.013	0.011	9.485	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.055	-0.024	12.963	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	131	GLY	0	0.004	0.002	15.920	0.580	0.580	0.000	0.000	0.000	0.000
117	A	132	GLY	0	-0.031	-0.007	17.652	0.614	0.614	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.058	-0.036	19.229	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.820	0.940	21.685	10.438	10.438	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.883	-0.942	23.384	-11.031	-11.031	0.000	0.000	0.000	0.000
121	A	136	GLN	0	-0.021	-0.019	25.351	0.132	0.132	0.000	0.000	0.000	0.000
122	A	137	VAL	0	-0.017	-0.005	26.043	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.826	-0.914	29.059	-7.865	-7.865	0.000	0.000	0.000	0.000
124	A	139	VAL	0	-0.044	-0.012	31.823	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.003	-0.001	34.172	0.235	0.235	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.074	-0.029	36.889	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.011	-0.011	38.216	0.085	0.085	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.057	-0.014	41.042	0.003	0.003	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.035	0.012	44.698	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.005	0.002	46.425	0.064	0.064	0.000	0.000	0.000	0.000
131	A	146	GLN	0	-0.043	-0.027	48.894	0.043	0.043	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.019	-0.008	52.522	0.034	0.034	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.810	-0.905	56.070	-5.120	-5.120	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.796	-0.903	55.713	-5.207	-5.207	0.000	0.000	0.000	0.000
135	A	150	GLN	0	0.000	0.006	55.673	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	151	ALA	0	0.013	0.006	54.739	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.044	-0.039	50.575	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.025	0.015	51.189	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.870	-0.922	52.141	-5.735	-5.735	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.020	-0.009	47.223	-0.127	-0.127	0.000	0.000	0.000	0.000
141	A	156	VAL	0	-0.009	-0.018	47.221	-0.163	-0.163	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.975	0.994	47.632	5.466	5.466	0.000	0.000	0.000	0.000
143	A	158	ARG	1	0.865	0.932	47.237	5.915	5.915	0.000	0.000	0.000	0.000
144	A	159	HIS	1	0.842	0.907	43.349	6.549	6.549	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.045	0.012	43.693	-0.155	-0.155	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.930	-0.951	45.015	-6.162	-6.162	0.000	0.000	0.000	0.000
147	A	162	GLN	0	-0.072	-0.034	42.042	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.080	0.049	41.100	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	164	TYR	0	-0.118	-0.056	37.093	-0.229	-0.229	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.875	0.944	35.994	7.928	7.928	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.797	0.884	35.259	7.779	7.779	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.013	0.002	40.165	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.859	0.945	36.839	7.658	7.658	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.005	-0.008	42.523	0.019	0.019	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.820	0.892	42.811	6.757	6.757	0.000	0.000	0.000	0.000
156	A	171	ILE	0	-0.040	-0.007	46.002	0.142	0.142	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.946	0.979	48.268	5.498	5.498	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.087	0.040	50.854	0.091	0.091	0.000	0.000	0.000	0.000
159	A	174	GLY	0	-0.026	-0.008	53.996	0.032	0.032	0.000	0.000	0.000	0.000
160	A	175	TRP	0	-0.077	-0.037	52.205	0.129	0.129	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.680	-0.822	51.857	-5.616	-5.616	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.010	-0.004	52.715	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	178	GLN	0	-0.036	-0.020	54.865	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.014	0.015	51.607	0.016	0.016	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.012	0.017	49.445	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	181	ARG	1	0.901	0.958	51.978	5.055	5.055	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.012	0.010	55.270	0.012	0.012	0.000	0.000	0.000	0.000
168	A	183	THR	0	-0.065	-0.056	49.089	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	184	ARG	1	0.782	0.882	47.147	6.018	6.018	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.932	-0.969	52.540	-5.085	-5.085	0.000	0.000	0.000	0.000
171	A	186	ALA	0	-0.070	-0.025	53.804	0.038	0.038	0.000	0.000	0.000	0.000
172	A	187	PHE	0	-0.070	-0.044	49.618	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	188	PRO	0	0.063	0.022	50.588	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.882	-0.936	48.503	-5.884	-5.884	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.085	-0.021	45.419	-0.161	-0.161	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.902	0.954	37.454	7.562	7.562	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.023	0.011	43.169	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	193	THR	0	0.001	-0.002	40.217	0.015	0.015	0.000	0.000	0.000	0.000
179	A	194	VAL	0	0.035	0.019	43.446	0.083	0.083	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.805	-0.898	41.259	-7.074	-7.074	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.018	-0.010	43.124	0.134	0.134	0.000	0.000	0.000	0.000
182	A	197	ASN	0	0.002	0.010	42.826	0.015	0.015	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.031	-0.014	42.745	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.058	-0.017	44.855	0.092	0.092	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.061	-0.052	48.169	0.121	0.121	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.015	-0.029	49.383	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.041	0.005	49.696	0.050	0.050	0.000	0.000	0.000	0.000
188	A	203	ALA	0	-0.045	-0.019	52.527	0.059	0.059	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.839	-0.902	52.684	-5.453	-5.453	0.000	0.000	0.000	0.000
190	A	205	ALA	0	0.007	0.004	52.787	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	206	GLY	0	0.005	0.001	53.816	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.821	0.899	54.804	5.300	5.300	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.046	0.007	49.194	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.908	0.951	52.078	5.381	5.381	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.029	-0.014	53.839	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.016	0.001	49.481	0.026	0.026	0.000	0.000	0.000	0.000
197	A	212	ASP	-1	-0.775	-0.868	50.884	-5.851	-5.851	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.929	-0.929	51.867	-5.213	-5.213	0.000	0.000	0.000	0.000
199	A	214	TYR	0	-0.050	-0.054	51.618	0.021	0.021	0.000	0.000	0.000	0.000
200	A	215	ASP	-1	-0.908	-0.930	48.531	-5.957	-5.957	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.040	-0.019	45.646	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.049	-0.039	40.028	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	218	TYR	0	-0.012	-0.028	37.520	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	219	ILE	0	0.021	0.010	42.499	0.053	0.053	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.799	-0.913	37.479	-7.705	-7.705	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.028	0.021	38.663	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	222	PRO	0	0.049	0.018	41.497	0.070	0.070	0.000	0.000	0.000	0.000
208	A	223	LEU	0	-0.005	0.015	44.496	0.146	0.146	0.000	0.000	0.000	0.000
209	A	224	ALA	0	0.036	0.022	43.997	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	225	TRP	0	0.096	0.031	36.600	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	226	ASP	-1	-0.914	-0.962	38.530	-7.261	-7.261	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.773	-0.879	39.591	-6.763	-6.763	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.048	-0.029	36.223	-0.124	-0.124	0.000	0.000	0.000	0.000
214	A	229	VAL	0	-0.014	-0.009	40.842	0.061	0.061	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.874	-0.947	44.054	-6.027	-6.027	0.000	0.000	0.000	0.000
216	A	231	HIS	0	-0.070	-0.051	42.463	0.107	0.107	0.000	0.000	0.000	0.000
217	A	232	ALA	0	-0.001	0.007	43.208	0.052	0.052	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.837	-0.892	44.800	-5.674	-5.674	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.013	-0.022	46.808	0.122	0.122	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.012	0.005	44.784	0.091	0.091	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.861	0.941	46.110	6.245	6.245	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.783	0.880	49.682	5.724	5.724	0.000	0.000	0.000	0.000
223	A	238	ILE	0	-0.080	-0.021	47.809	0.150	0.150	0.000	0.000	0.000	0.000
224	A	239	ARG	1	0.928	0.952	49.256	5.554	5.554	0.000	0.000	0.000	0.000
225	A	240	THR	0	-0.027	-0.019	45.728	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	241	PRO	0	-0.008	0.004	41.968	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	242	LEU	0	0.026	0.017	42.223	0.012	0.012	0.000	0.000	0.000	0.000
228	A	243	CYS	0	-0.030	-0.010	36.899	-0.201	-0.201	0.000	0.000	0.000	0.000
229	A	244	LEU	0	0.004	0.024	35.714	0.100	0.100	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.701	-0.820	34.387	-8.495	-8.495	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.870	-0.934	34.050	-7.863	-7.863	0.000	0.000	0.000	0.000
232	A	247	SER	0	0.022	0.011	34.794	-0.214	-0.214	0.000	0.000	0.000	0.000
233	A	248	VAL	0	-0.043	-0.016	30.431	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	249	ALA	0	0.037	0.021	29.827	-0.186	-0.186	0.000	0.000	0.000	0.000
235	A	250	SER	0	0.005	-0.037	26.951	-0.353	-0.353	0.000	0.000	0.000	0.000
236	A	251	ALA	0	0.054	0.027	25.249	0.286	0.286	0.000	0.000	0.000	0.000
237	A	252	SER	0	-0.040	-0.019	27.356	0.351	0.351	0.000	0.000	0.000	0.000
238	A	253	ASP	-1	-0.789	-0.875	30.094	-8.643	-8.643	0.000	0.000	0.000	0.000
239	A	254	ALA	0	0.055	0.038	29.809	0.259	0.259	0.000	0.000	0.000	0.000
240	A	255	ARG	1	0.959	0.983	31.002	8.643	8.643	0.000	0.000	0.000	0.000
241	A	256	LYS	1	0.787	0.886	32.602	8.821	8.821	0.000	0.000	0.000	0.000
242	A	257	ALA	0	0.067	0.032	35.183	0.219	0.219	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.010	0.003	32.768	0.189	0.189	0.000	0.000	0.000	0.000
244	A	259	ALA	0	-0.048	-0.024	36.539	0.160	0.160	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.066	-0.033	38.245	0.182	0.182	0.000	0.000	0.000	0.000
246	A	261	GLY	0	0.001	0.006	40.122	0.190	0.190	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.028	-0.013	39.365	0.133	0.133	0.000	0.000	0.000	0.000
248	A	263	GLY	0	0.034	-0.007	39.592	0.084	0.084	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.029	-0.002	38.444	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	265	VAL	0	-0.032	-0.017	35.423	-0.112	-0.112	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.007	-0.002	31.187	0.060	0.060	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.028	0.021	32.484	-0.396	-0.396	0.000	0.000	0.000	0.000
253	A	268	LEU	0	-0.017	-0.013	25.346	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.822	0.909	28.300	8.305	8.305	0.000	0.000	0.000	0.000
255	A	270	VAL	0	0.049	0.016	21.718	0.035	0.035	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.045	0.010	24.223	-0.228	-0.228	0.000	0.000	0.000	0.000
257	A	272	ARG	1	0.765	0.868	25.515	8.873	8.873	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.035	-0.010	24.155	0.138	0.138	0.000	0.000	0.000	0.000
259	A	274	GLY	0	-0.026	-0.003	23.658	-0.158	-0.158	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.036	0.015	20.206	-0.486	-0.486	0.000	0.000	0.000	0.000
261	A	276	HIS	0	-0.024	-0.021	17.081	0.615	0.615	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.019	-0.004	16.166	0.268	0.268	0.000	0.000	0.000	0.000
263	A	278	GLU	-1	-0.807	-0.899	18.025	-11.031	-11.031	0.000	0.000	0.000	0.000
264	A	279	SER	0	0.033	-0.011	21.548	0.654	0.654	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.886	0.964	14.252	15.608	15.608	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.920	0.957	17.822	13.585	13.585	0.000	0.000	0.000	0.000
267	A	282	VAL	0	-0.012	-0.005	22.958	0.409	0.409	0.000	0.000	0.000	0.000
268	A	283	HIS	0	-0.003	0.000	23.842	0.521	0.521	0.000	0.000	0.000	0.000
269	A	284	ASP	-1	-0.857	-0.927	21.877	-11.535	-11.535	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.033	-0.016	25.512	0.295	0.295	0.000	0.000	0.000	0.000
271	A	286	ALA	0	0.034	0.022	28.291	0.306	0.306	0.000	0.000	0.000	0.000
272	A	287	GLN	0	0.026	0.020	27.701	0.161	0.161	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.121	-0.065	28.965	0.239	0.239	0.000	0.000	0.000	0.000
274	A	289	PHE	0	-0.010	-0.015	30.722	0.187	0.187	0.000	0.000	0.000	0.000
275	A	290	GLY	0	-0.044	-0.009	32.966	0.237	0.237	0.000	0.000	0.000	0.000
276	A	291	ALA	0	-0.013	0.004	33.371	0.233	0.233	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.014	0.007	32.139	-0.299	-0.299	0.000	0.000	0.000	0.000
278	A	293	VAL	0	-0.002	-0.010	27.594	0.070	0.070	0.000	0.000	0.000	0.000
279	A	294	TRP	0	-0.042	-0.026	30.660	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	295	CYS	0	-0.009	0.008	26.587	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.028	0.024	29.556	0.250	0.250	0.000	0.000	0.000	0.000
282	A	297	GLY	0	-0.017	-0.006	30.006	-0.276	-0.276	0.000	0.000	0.000	0.000
283	A	298	MET	0	-0.053	-0.039	30.557	0.284	0.284	0.000	0.000	0.000	0.000
284	A	299	LEU	0	-0.021	-0.006	32.541	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.800	-0.878	27.790	-9.374	-9.374	0.000	0.000	0.000	0.000
286	A	301	SER	0	0.035	-0.005	27.875	0.128	0.128	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.042	-0.008	27.490	-0.152	-0.152	0.000	0.000	0.000	0.000
288	A	303	ILE	0	0.015	0.015	22.104	-0.324	-0.324	0.000	0.000	0.000	0.000
289	A	304	GLY	0	0.018	0.005	23.387	-0.354	-0.354	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.823	0.908	25.123	9.122	9.122	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.054	0.026	22.266	0.013	0.013	0.000	0.000	0.000	0.000
292	A	307	HIS	0	-0.002	-0.013	17.601	-0.257	-0.257	0.000	0.000	0.000	0.000
293	A	308	ASN	0	-0.026	-0.021	21.635	-0.433	-0.433	0.000	0.000	0.000	0.000
294	A	309	ILE	0	-0.003	0.016	24.003	0.102	0.102	0.000	0.000	0.000	0.000
295	A	310	HIS	0	0.062	0.030	18.744	-0.200	-0.200	0.000	0.000	0.000	0.000
296	A	311	LEU	0	0.000	0.020	20.812	-0.098	-0.098	0.000	0.000	0.000	0.000
297	A	312	SER	0	-0.023	-0.037	21.735	0.269	0.269	0.000	0.000	0.000	0.000
298	A	313	THR	0	-0.032	-0.036	21.060	0.273	0.273	0.000	0.000	0.000	0.000
299	A	314	LEU	0	-0.005	0.000	19.354	0.060	0.060	0.000	0.000	0.000	0.000
300	A	315	SER	0	0.005	-0.015	23.281	0.440	0.440	0.000	0.000	0.000	0.000
301	A	316	ASN	0	-0.024	-0.036	26.142	0.549	0.549	0.000	0.000	0.000	0.000
302	A	317	PHE	0	-0.013	0.004	24.160	0.307	0.307	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.835	0.910	28.819	9.212	9.212	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.035	-0.008	32.095	0.295	0.295	0.000	0.000	0.000	0.000
305	A	320	PRO	0	0.017	0.006	32.557	-0.218	-0.218	0.000	0.000	0.000	0.000
306	A	321	GLY	0	0.030	0.024	31.205	0.081	0.081	0.000	0.000	0.000	0.000
307	A	322	ASP	-1	-0.844	-0.923	32.276	-7.804	-7.804	0.000	0.000	0.000	0.000
308	A	323	THR	0	-0.004	-0.004	27.759	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	324	SER	0	0.030	0.024	31.013	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	325	SER	0	0.036	0.015	32.798	-0.215	-0.215	0.000	0.000	0.000	0.000
311	A	326	ALA	0	0.070	0.041	31.287	0.182	0.182	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.054	-0.052	33.377	0.234	0.234	0.000	0.000	0.000	0.000
313	A	328	ARG	1	0.873	0.932	36.700	7.756	7.756	0.000	0.000	0.000	0.000
314	A	329	TYR	0	-0.093	-0.046	34.851	0.234	0.234	0.000	0.000	0.000	0.000
315	A	330	TRP	0	-0.016	-0.017	32.208	0.194	0.194	0.000	0.000	0.000	0.000
316	A	331	GLU	-1	-0.916	-0.944	36.865	-7.923	-7.923	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.839	0.905	32.692	8.780	8.780	0.000	0.000	0.000	0.000
318	A	333	ASP	-1	-0.774	-0.878	30.370	-9.621	-9.621	0.000	0.000	0.000	0.000
319	A	334	LEU	0	0.000	-0.019	28.325	0.009	0.009	0.000	0.000	0.000	0.000
320	A	335	ILE	0	-0.063	-0.015	24.905	-0.341	-0.341	0.000	0.000	0.000	0.000
321	A	336	GLN	0	-0.044	-0.031	24.544	0.446	0.446	0.000	0.000	0.000	0.000
322	A	337	GLU	-1	-0.790	-0.863	23.564	-11.636	-11.636	0.000	0.000	0.000	0.000
323	A	338	PRO	0	-0.030	-0.007	27.591	0.092	0.092	0.000	0.000	0.000	0.000
324	A	339	LEU	0	0.029	0.011	25.734	-0.139	-0.139	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.779	-0.882	29.861	-8.049	-8.049	0.000	0.000	0.000	0.000
326	A	341	ALA	0	-0.008	-0.006	32.682	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	342	VAL	0	-0.014	-0.018	33.932	0.236	0.236	0.000	0.000	0.000	0.000
328	A	343	ASP	-1	-0.851	-0.926	36.109	-7.477	-7.477	0.000	0.000	0.000	0.000
329	A	344	GLY	0	0.024	0.019	36.774	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	345	LEU	0	-0.038	-0.014	32.448	-0.153	-0.153	0.000	0.000	0.000	0.000
331	A	346	MET	0	-0.017	0.001	28.313	0.054	0.054	0.000	0.000	0.000	0.000
332	A	347	PRO	0	0.019	0.002	27.920	-0.234	-0.234	0.000	0.000	0.000	0.000
333	A	348	VAL	0	-0.012	-0.006	21.324	-0.050	-0.050	0.000	0.000	0.000	0.000
334	A	349	PRO	0	-0.051	-0.003	22.156	0.037	0.037	0.000	0.000	0.000	0.000
335	A	350	GLN	0	0.002	-0.011	21.022	-0.954	-0.954	0.000	0.000	0.000	0.000
336	A	351	GLY	0	0.079	0.039	18.128	0.107	0.107	0.000	0.000	0.000	0.000
337	A	352	PRO	0	-0.042	-0.021	13.043	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	353	GLY	0	0.035	0.006	13.551	0.495	0.495	0.000	0.000	0.000	0.000
339	A	354	THR	0	-0.011	-0.040	14.666	0.654	0.654	0.000	0.000	0.000	0.000
340	A	355	GLY	0	-0.027	0.007	17.740	0.666	0.666	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.034	-0.013	19.539	0.591	0.591	0.000	0.000	0.000	0.000
342	A	357	THR	0	-0.024	-0.042	20.395	-0.975	-0.975	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.007	-0.003	22.298	0.503	0.503	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.799	-0.878	24.483	-9.936	-9.936	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.829	0.864	22.970	12.236	12.236	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.936	-0.962	27.695	-8.668	-8.668	0.000	0.000	0.000	0.000
347	A	362	PHE	0	0.049	0.023	31.201	0.254	0.254	0.000	0.000	0.000	0.000
348	A	363	LEU	0	0.020	0.008	26.972	0.171	0.171	0.000	0.000	0.000	0.000
349	A	364	ALA	0	-0.010	0.015	30.841	0.155	0.155	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.086	-0.051	32.410	0.306	0.306	0.000	0.000	0.000	0.000
351	A	366	VAL	0	-0.032	-0.008	33.092	0.257	0.257	0.000	0.000	0.000	0.000
352	A	367	THR	0	-0.047	-0.032	31.393	-0.174	-0.174	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.870	-0.908	33.700	-7.583	-7.583	0.000	0.000	0.000	0.000
354	A	369	ALA	0	-0.030	-0.019	33.405	0.146	0.146	0.000	0.000	0.000	0.000
355	A	370	GLN	0	-0.003	-0.005	28.370	-0.467	-0.467	0.000	0.000	0.000	0.000
356	A	371	GLU	-1	-0.791	-0.850	27.073	-9.911	-9.911	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.859	-0.916	22.312	-13.440	-13.440	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.050	-0.033	22.382	0.159	0.159	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.888	0.914	17.987	13.840	13.840	0.000	0.000	0.000	0.000
360	A	375	ALA	0	0.011	0.018	17.653	0.612	0.612	0.000	0.000	0.000	0.000

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