FMO DATABASE

FMODB ID: J2Q29

Calculation Name: 1XI8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XI8

Chain ID: B

ChEMBL ID:

UniProt ID: Q8U034

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3495183.2299
FMO2-HF: Nuclear repulsion	3392008.564384
FMO2-HF: Total energy	-103174.665516
FMO2-MP2: Total energy	-103482.027151

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(B:6:ARG)

Summations of interaction energy for fragment #1(B: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.
-76.87	-72.051	7.712	-5.636	-6.893	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.944

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	B	8	THR	0	0.059	0.042	1.893	-22.984	-22.076	6.956	-3.616	-4.248	-0.037
4	B	9	PRO	0	0.061	0.040	3.540	6.549	6.905	0.016	-0.115	-0.257	-0.001
5	B	10	TYR	0	-0.014	-0.030	7.091	-1.420	-1.420	0.000	0.000	0.000	0.000
6	B	11	GLU	-1	-0.890	-0.952	9.390	-20.472	-20.472	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.910	-0.959	5.203	-45.189	-45.189	0.000	0.000	0.000	0.000
8	B	13	ALA	0	-0.004	-0.008	6.072	0.191	0.191	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.025	-0.011	7.500	1.713	1.713	0.000	0.000	0.000	0.000
10	B	15	SER	0	0.029	0.012	11.053	1.588	1.588	0.000	0.000	0.000	0.000
11	B	16	ILE	0	-0.002	0.009	6.231	1.325	1.325	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.003	-0.010	10.259	1.634	1.634	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.001	0.004	12.131	1.704	1.704	0.000	0.000	0.000	0.000
14	B	19	ASN	0	-0.077	-0.042	13.324	2.609	2.609	0.000	0.000	0.000	0.000
15	B	20	ASP	-1	-0.878	-0.901	13.252	-20.089	-20.089	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.012	0.010	15.315	0.948	0.948	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.786	0.869	18.353	12.136	12.136	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.856	-0.895	21.942	-10.940	-10.940	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.057	0.011	24.635	0.172	0.172	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.847	-0.911	26.955	-10.693	-10.693	0.000	0.000	0.000	0.000
21	B	26	GLU	-1	-0.928	-0.953	30.358	-9.101	-9.101	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.012	-0.001	32.409	-0.071	-0.071	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.786	-0.871	35.267	-8.606	-8.606	0.000	0.000	0.000	0.000
24	B	29	TYR	0	0.021	0.011	37.788	0.077	0.077	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.012	0.008	39.318	0.146	0.146	0.000	0.000	0.000	0.000
26	B	31	PRO	0	-0.018	-0.015	42.144	0.071	0.071	0.000	0.000	0.000	0.000
27	B	32	LEU	0	0.034	0.020	43.647	-0.089	-0.089	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.814	0.896	43.399	6.864	6.864	0.000	0.000	0.000	0.000
29	B	34	ASP	-1	-0.822	-0.908	41.488	-7.274	-7.274	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.018	0.012	39.298	-0.197	-0.197	0.000	0.000	0.000	0.000
31	B	36	LEU	0	-0.018	-0.007	38.146	-0.190	-0.190	0.000	0.000	0.000	0.000
32	B	37	GLY	0	-0.015	-0.003	35.025	-0.067	-0.067	0.000	0.000	0.000	0.000
33	B	38	ARG	1	0.810	0.888	33.394	8.528	8.528	0.000	0.000	0.000	0.000
34	B	39	VAL	0	-0.018	-0.003	29.467	0.137	0.137	0.000	0.000	0.000	0.000
35	B	40	LEU	0	-0.048	-0.014	32.847	0.079	0.079	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.002	-0.011	33.394	-0.303	-0.303	0.000	0.000	0.000	0.000
37	B	42	GLU	-1	-0.870	-0.958	33.995	-8.524	-8.524	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.849	-0.944	36.018	-8.594	-8.594	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.020	0.003	38.278	0.166	0.166	0.000	0.000	0.000	0.000
40	B	45	VAL	0	0.019	0.007	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	46	ALA	0	0.027	0.035	44.464	0.116	0.116	0.000	0.000	0.000	0.000
42	B	47	SER	0	0.018	0.007	47.740	0.063	0.063	0.000	0.000	0.000	0.000
43	B	48	TYR	0	-0.074	-0.058	50.410	0.155	0.155	0.000	0.000	0.000	0.000
44	B	49	ASP	-1	-0.787	-0.886	51.738	-5.998	-5.998	0.000	0.000	0.000	0.000
45	B	50	LEU	0	0.000	0.009	50.017	0.107	0.107	0.000	0.000	0.000	0.000
46	B	142	SER	0	-0.091	-0.067	57.985	0.036	0.036	0.000	0.000	0.000	0.000
47	B	143	PHE	0	-0.030	-0.018	57.270	0.024	0.024	0.000	0.000	0.000	0.000
48	B	144	ALA	0	0.047	0.022	56.727	-0.084	-0.084	0.000	0.000	0.000	0.000
49	B	145	GLY	0	-0.034	-0.016	53.520	0.025	0.025	0.000	0.000	0.000	0.000
50	B	146	GLU	-1	-0.925	-0.948	52.247	-5.768	-5.768	0.000	0.000	0.000	0.000
51	B	147	ASP	-1	-0.976	-0.977	49.095	-6.585	-6.585	0.000	0.000	0.000	0.000
52	B	148	VAL	0	0.039	0.008	45.918	-0.153	-0.153	0.000	0.000	0.000	0.000
53	B	149	LYS	1	0.891	0.947	48.771	6.055	6.055	0.000	0.000	0.000	0.000
54	B	150	LYS	1	0.869	0.924	48.728	5.862	5.862	0.000	0.000	0.000	0.000
55	B	151	GLY	0	-0.066	-0.039	47.470	0.045	0.045	0.000	0.000	0.000	0.000
56	B	152	ASP	-1	-0.876	-0.925	45.057	-6.940	-6.940	0.000	0.000	0.000	0.000
57	B	153	ILE	0	-0.057	-0.043	38.261	0.020	0.020	0.000	0.000	0.000	0.000
58	B	154	ALA	0	-0.020	-0.009	42.198	-0.020	-0.020	0.000	0.000	0.000	0.000
59	B	155	LEU	0	-0.036	-0.022	38.838	-0.063	-0.063	0.000	0.000	0.000	0.000
60	B	156	LYS	1	0.992	1.005	34.602	8.904	8.904	0.000	0.000	0.000	0.000
61	B	157	LYS	1	0.897	0.943	29.003	10.460	10.460	0.000	0.000	0.000	0.000
62	B	158	GLY	0	-0.010	-0.012	30.663	-0.195	-0.195	0.000	0.000	0.000	0.000
63	B	159	THR	0	-0.058	-0.043	31.181	-0.196	-0.196	0.000	0.000	0.000	0.000
64	B	160	ILE	0	-0.027	-0.011	29.189	0.080	0.080	0.000	0.000	0.000	0.000
65	B	161	LEU	0	0.000	0.009	33.485	0.205	0.205	0.000	0.000	0.000	0.000
66	B	162	ARG	1	0.855	0.886	36.226	8.278	8.278	0.000	0.000	0.000	0.000
67	B	163	PRO	0	0.029	-0.004	39.127	0.118	0.118	0.000	0.000	0.000	0.000
68	B	164	GLN	0	0.045	0.013	41.355	0.115	0.115	0.000	0.000	0.000	0.000
69	B	165	ASP	-1	-0.726	-0.813	38.716	-8.020	-8.020	0.000	0.000	0.000	0.000
70	B	166	LEU	0	-0.015	-0.008	41.046	0.122	0.122	0.000	0.000	0.000	0.000
71	B	167	ALA	0	-0.034	-0.017	43.988	0.153	0.153	0.000	0.000	0.000	0.000
72	B	168	LEU	0	0.049	0.029	43.476	0.141	0.141	0.000	0.000	0.000	0.000
73	B	169	LEU	0	0.047	0.011	41.228	0.124	0.124	0.000	0.000	0.000	0.000
74	B	170	LYS	1	0.924	0.961	45.761	6.223	6.223	0.000	0.000	0.000	0.000
75	B	171	ALA	0	-0.013	0.010	49.009	0.135	0.135	0.000	0.000	0.000	0.000
76	B	172	LEU	0	0.013	0.022	45.980	0.116	0.116	0.000	0.000	0.000	0.000
77	B	173	GLY	0	-0.001	0.007	49.709	0.018	0.018	0.000	0.000	0.000	0.000
78	B	174	ILE	0	0.012	0.006	44.243	0.045	0.045	0.000	0.000	0.000	0.000
79	B	175	ARG	1	0.845	0.916	47.180	6.140	6.140	0.000	0.000	0.000	0.000
80	B	176	LYS	1	0.848	0.904	43.785	7.172	7.172	0.000	0.000	0.000	0.000
81	B	177	VAL	0	0.029	0.018	39.580	0.053	0.053	0.000	0.000	0.000	0.000
82	B	178	PRO	0	0.030	0.041	38.240	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	179	VAL	0	-0.036	-0.032	35.354	-0.134	-0.134	0.000	0.000	0.000	0.000
84	B	180	LYS	1	0.849	0.912	29.221	10.626	10.626	0.000	0.000	0.000	0.000
85	B	181	VAL	0	0.010	0.016	31.181	0.127	0.127	0.000	0.000	0.000	0.000
86	B	182	LYS	1	0.768	0.886	29.532	9.709	9.709	0.000	0.000	0.000	0.000
87	B	183	PRO	0	0.001	0.010	24.687	0.004	0.004	0.000	0.000	0.000	0.000
88	B	184	LYS	1	0.854	0.926	26.646	10.084	10.084	0.000	0.000	0.000	0.000
89	B	185	VAL	0	-0.016	-0.022	21.301	-0.550	-0.550	0.000	0.000	0.000	0.000
90	B	186	GLY	0	0.065	0.026	22.958	0.455	0.455	0.000	0.000	0.000	0.000
91	B	187	ILE	0	-0.088	-0.044	21.839	-0.729	-0.729	0.000	0.000	0.000	0.000
92	B	188	ILE	0	0.033	0.011	20.421	0.544	0.544	0.000	0.000	0.000	0.000
93	B	189	ILE	0	-0.042	-0.016	20.927	-0.622	-0.622	0.000	0.000	0.000	0.000
94	B	190	THR	0	0.001	0.006	19.204	0.721	0.721	0.000	0.000	0.000	0.000
95	B	191	GLY	0	-0.123	-0.081	21.807	0.327	0.327	0.000	0.000	0.000	0.000
96	B	210	ASP	-1	-0.861	-0.947	25.961	-11.679	-11.679	0.000	0.000	0.000	0.000
97	B	211	THR	0	0.010	-0.010	26.364	0.100	0.100	0.000	0.000	0.000	0.000
98	B	212	ASN	0	0.007	-0.014	21.504	0.185	0.185	0.000	0.000	0.000	0.000
99	B	213	SER	0	0.058	0.041	24.121	-0.134	-0.134	0.000	0.000	0.000	0.000
100	B	214	ILE	0	0.041	0.004	25.951	0.063	0.063	0.000	0.000	0.000	0.000
101	B	215	MET	0	-0.044	-0.016	24.074	-0.085	-0.085	0.000	0.000	0.000	0.000
102	B	216	LEU	0	0.020	-0.004	19.828	-0.072	-0.072	0.000	0.000	0.000	0.000
103	B	217	SER	0	0.021	0.020	23.906	-0.032	-0.032	0.000	0.000	0.000	0.000
104	B	218	ALA	0	0.023	0.003	26.956	0.144	0.144	0.000	0.000	0.000	0.000
105	B	219	LEU	0	-0.076	-0.036	22.133	0.134	0.134	0.000	0.000	0.000	0.000
106	B	220	VAL	0	0.035	0.009	23.756	-0.093	-0.093	0.000	0.000	0.000	0.000
107	B	221	GLU	-1	-0.874	-0.911	25.310	-9.677	-9.677	0.000	0.000	0.000	0.000
108	B	222	ARG	1	0.847	0.913	27.805	10.807	10.807	0.000	0.000	0.000	0.000
109	B	223	TYR	0	-0.066	-0.041	24.568	0.021	0.021	0.000	0.000	0.000	0.000
110	B	224	PHE	0	0.044	0.003	25.553	-0.409	-0.409	0.000	0.000	0.000	0.000
111	B	225	GLY	0	0.059	0.034	26.058	0.083	0.083	0.000	0.000	0.000	0.000
112	B	226	GLU	-1	-0.828	-0.912	27.065	-9.498	-9.498	0.000	0.000	0.000	0.000
113	B	227	PRO	0	-0.020	0.003	26.571	-0.363	-0.363	0.000	0.000	0.000	0.000
114	B	228	ILE	0	0.001	0.006	26.521	0.471	0.471	0.000	0.000	0.000	0.000
115	B	229	LEU	0	-0.033	-0.023	26.459	-0.459	-0.459	0.000	0.000	0.000	0.000
116	B	230	TYR	0	-0.039	-0.044	24.803	0.251	0.251	0.000	0.000	0.000	0.000
117	B	231	GLY	0	-0.012	0.003	27.606	0.144	0.144	0.000	0.000	0.000	0.000
118	B	232	VAL	0	-0.015	-0.019	25.723	-0.403	-0.403	0.000	0.000	0.000	0.000
119	B	233	VAL	0	-0.012	-0.006	23.541	0.325	0.325	0.000	0.000	0.000	0.000
120	B	234	PRO	0	0.020	0.001	24.293	-0.365	-0.365	0.000	0.000	0.000	0.000
121	B	235	ASP	-1	-0.826	-0.883	20.844	-14.550	-14.550	0.000	0.000	0.000	0.000
122	B	236	ASN	0	-0.008	-0.016	23.320	0.453	0.453	0.000	0.000	0.000	0.000
123	B	237	GLU	-1	-0.823	-0.888	20.203	-14.882	-14.882	0.000	0.000	0.000	0.000
124	B	238	ASP	-1	-0.891	-0.933	21.637	-12.354	-12.354	0.000	0.000	0.000	0.000
125	B	239	LEU	0	0.001	-0.011	24.415	-0.117	-0.117	0.000	0.000	0.000	0.000
126	B	240	ILE	0	0.024	0.004	18.987	0.018	0.018	0.000	0.000	0.000	0.000
127	B	241	ARG	1	0.875	0.931	18.838	14.614	14.614	0.000	0.000	0.000	0.000
128	B	242	SER	0	-0.036	-0.015	21.811	0.142	0.142	0.000	0.000	0.000	0.000
129	B	243	ALA	0	0.040	0.016	23.879	0.078	0.078	0.000	0.000	0.000	0.000
130	B	244	LEU	0	0.036	0.013	16.940	0.027	0.027	0.000	0.000	0.000	0.000
131	B	245	GLU	-1	-0.842	-0.933	20.079	-15.277	-15.277	0.000	0.000	0.000	0.000
132	B	246	LYS	1	0.718	0.839	23.020	10.801	10.801	0.000	0.000	0.000	0.000
133	B	247	ALA	0	0.003	-0.011	22.344	0.183	0.183	0.000	0.000	0.000	0.000
134	B	248	LYS	1	0.824	0.905	17.214	17.030	17.030	0.000	0.000	0.000	0.000
135	B	249	ARG	1	0.891	0.966	22.498	11.670	11.670	0.000	0.000	0.000	0.000
136	B	250	GLU	-1	-0.835	-0.874	26.056	-10.336	-10.336	0.000	0.000	0.000	0.000
137	B	251	CYS	0	-0.060	-0.003	23.644	0.369	0.369	0.000	0.000	0.000	0.000
138	B	252	ASP	-1	-0.827	-0.888	23.458	-12.418	-12.418	0.000	0.000	0.000	0.000
139	B	253	LEU	0	-0.021	-0.019	17.053	-0.832	-0.832	0.000	0.000	0.000	0.000
140	B	254	VAL	0	-0.014	0.008	18.619	0.714	0.714	0.000	0.000	0.000	0.000
141	B	255	LEU	0	-0.017	-0.013	17.131	-1.251	-1.251	0.000	0.000	0.000	0.000
142	B	256	ILE	0	0.043	0.029	15.670	0.837	0.837	0.000	0.000	0.000	0.000
143	B	257	THR	0	-0.005	0.008	16.044	-0.904	-0.904	0.000	0.000	0.000	0.000
144	B	258	GLY	0	-0.014	0.002	15.788	0.709	0.709	0.000	0.000	0.000	0.000
145	B	272	VAL	0	0.011	0.009	12.050	0.519	0.519	0.000	0.000	0.000	0.000
146	B	273	ASN	0	-0.083	-0.058	11.847	-2.159	-2.159	0.000	0.000	0.000	0.000
147	B	274	LEU	0	-0.071	-0.032	7.273	0.052	0.052	0.000	0.000	0.000	0.000
148	B	275	LEU	0	0.038	0.021	7.589	-3.247	-3.247	0.000	0.000	0.000	0.000
149	B	276	PHE	0	-0.028	-0.018	3.440	-7.380	-6.906	0.008	-0.111	-0.371	0.000
150	B	277	HIS	0	0.056	0.018	2.856	8.158	8.763	0.029	-0.202	-0.431	0.001
151	B	278	GLY	0	-0.064	-0.012	2.530	-19.446	-17.734	0.690	-1.167	-1.234	-0.016
152	B	279	THR	0	-0.051	-0.027	3.259	-11.113	-10.349	0.013	-0.425	-0.352	-0.004
153	B	280	THR	0	-0.007	-0.046	5.981	2.507	2.507	0.000	0.000	0.000	0.000
154	B	281	ILE	0	0.036	0.037	9.010	3.124	3.124	0.000	0.000	0.000	0.000
155	B	282	ARG	1	0.747	0.897	11.635	16.909	16.909	0.000	0.000	0.000	0.000
156	B	283	PRO	0	0.015	-0.031	14.419	0.870	0.870	0.000	0.000	0.000	0.000
157	B	284	GLY	0	0.071	0.016	12.892	-0.244	-0.244	0.000	0.000	0.000	0.000
158	B	285	ARG	1	1.006	1.005	5.336	29.348	29.348	0.000	0.000	0.000	0.000
159	B	286	PRO	0	-0.050	-0.040	7.587	-3.538	-3.538	0.000	0.000	0.000	0.000
160	B	287	ILE	0	-0.013	0.030	8.255	-0.089	-0.089	0.000	0.000	0.000	0.000
161	B	288	GLY	0	0.066	0.033	6.732	-5.503	-5.503	0.000	0.000	0.000	0.000
162	B	289	TYR	0	-0.079	-0.057	7.886	4.027	4.027	0.000	0.000	0.000	0.000
163	B	290	GLY	0	0.032	0.007	9.184	-3.058	-3.058	0.000	0.000	0.000	0.000
164	B	291	GLU	-1	-0.806	-0.888	11.637	-18.015	-18.015	0.000	0.000	0.000	0.000
165	B	292	ARG	1	0.903	0.947	15.324	16.052	16.052	0.000	0.000	0.000	0.000
166	B	293	VAL	0	0.017	0.010	14.461	1.064	1.064	0.000	0.000	0.000	0.000
167	B	294	PHE	0	-0.008	-0.004	12.067	-1.916	-1.916	0.000	0.000	0.000	0.000
168	B	295	VAL	0	0.007	0.005	10.686	1.477	1.477	0.000	0.000	0.000	0.000
169	B	296	MET	0	-0.031	-0.022	11.471	-1.453	-1.453	0.000	0.000	0.000	0.000
170	B	297	SER	0	-0.018	-0.032	13.966	0.270	0.270	0.000	0.000	0.000	0.000
171	B	298	GLY	0	0.116	0.050	15.137	0.654	0.654	0.000	0.000	0.000	0.000
172	B	299	TYR	0	-0.063	-0.034	16.727	0.647	0.647	0.000	0.000	0.000	0.000
173	B	300	PRO	0	0.107	0.053	19.139	-0.613	-0.613	0.000	0.000	0.000	0.000
174	B	301	VAL	0	0.012	0.017	19.791	-0.279	-0.279	0.000	0.000	0.000	0.000
175	B	302	ALA	0	-0.050	-0.025	15.487	-0.481	-0.481	0.000	0.000	0.000	0.000
176	B	303	VAL	0	0.039	0.026	16.256	-0.915	-0.915	0.000	0.000	0.000	0.000
177	B	304	PHE	0	0.018	-0.006	18.025	-0.200	-0.200	0.000	0.000	0.000	0.000
178	B	305	THR	0	-0.041	-0.032	15.279	0.161	0.161	0.000	0.000	0.000	0.000
179	B	306	GLN	0	0.013	0.001	11.727	0.862	0.862	0.000	0.000	0.000	0.000
180	B	307	PHE	0	0.048	0.021	15.080	-0.527	-0.527	0.000	0.000	0.000	0.000
181	B	308	HIS	0	0.028	0.017	18.047	-0.078	-0.078	0.000	0.000	0.000	0.000
182	B	309	LEU	0	-0.048	-0.001	14.267	0.291	0.291	0.000	0.000	0.000	0.000
183	B	310	PHE	0	0.032	0.025	9.134	-0.969	-0.969	0.000	0.000	0.000	0.000
184	B	311	VAL	0	0.031	0.023	14.789	0.576	0.576	0.000	0.000	0.000	0.000
185	B	312	LYS	1	0.816	0.921	17.404	14.778	14.778	0.000	0.000	0.000	0.000
186	B	313	HIS	0	0.050	0.033	16.212	1.139	1.139	0.000	0.000	0.000	0.000
187	B	314	ALA	0	0.000	0.002	16.221	0.355	0.355	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.024	-0.015	18.180	0.481	0.481	0.000	0.000	0.000	0.000
189	B	316	ALA	0	0.018	0.018	21.702	0.621	0.621	0.000	0.000	0.000	0.000
190	B	317	LYS	1	0.830	0.902	18.263	16.581	16.581	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.002	0.001	20.405	0.458	0.458	0.000	0.000	0.000	0.000
192	B	319	VAL	0	0.037	0.031	23.190	0.501	0.501	0.000	0.000	0.000	0.000
193	B	320	GLY	0	0.025	0.020	25.385	0.478	0.478	0.000	0.000	0.000	0.000
194	B	321	ALA	0	-0.016	0.013	26.207	0.385	0.385	0.000	0.000	0.000	0.000
195	B	322	LYS	1	0.839	0.909	26.501	10.921	10.921	0.000	0.000	0.000	0.000
196	B	323	ASP	-1	-0.941	-0.968	28.253	-9.981	-9.981	0.000	0.000	0.000	0.000
197	B	324	TYR	0	0.002	-0.018	20.737	0.427	0.427	0.000	0.000	0.000	0.000
198	B	325	GLU	-1	-0.907	-0.957	21.859	-14.202	-14.202	0.000	0.000	0.000	0.000
199	B	326	VAL	0	0.013	0.008	26.375	0.267	0.267	0.000	0.000	0.000	0.000
200	B	327	LYS	1	0.948	0.979	23.843	12.201	12.201	0.000	0.000	0.000	0.000
201	B	328	VAL	0	-0.011	-0.012	27.940	0.379	0.379	0.000	0.000	0.000	0.000
202	B	329	ARG	1	0.903	0.973	29.626	9.880	9.880	0.000	0.000	0.000	0.000
203	B	330	ALA	0	-0.016	-0.011	30.575	0.263	0.263	0.000	0.000	0.000	0.000
204	B	331	VAL	0	0.042	0.032	31.473	-0.253	-0.253	0.000	0.000	0.000	0.000
205	B	332	LEU	0	-0.023	0.001	27.869	0.082	0.082	0.000	0.000	0.000	0.000
206	B	333	GLU	-1	-0.801	-0.898	32.239	-8.343	-8.343	0.000	0.000	0.000	0.000
207	B	334	ASP	-1	-0.888	-0.945	30.628	-9.304	-9.304	0.000	0.000	0.000	0.000
208	B	335	ASP	-1	-0.720	-0.827	28.080	-10.124	-10.124	0.000	0.000	0.000	0.000
209	B	336	VAL	0	-0.072	-0.050	23.226	-0.012	-0.012	0.000	0.000	0.000	0.000
210	B	337	PRO	0	-0.005	0.008	22.850	-0.256	-0.256	0.000	0.000	0.000	0.000
211	B	338	SER	0	0.007	-0.033	18.448	-0.583	-0.583	0.000	0.000	0.000	0.000
212	B	339	GLN	0	0.021	0.013	14.204	-0.193	-0.193	0.000	0.000	0.000	0.000
213	B	340	LEU	0	0.064	0.060	14.400	-0.712	-0.712	0.000	0.000	0.000	0.000
214	B	341	GLY	0	-0.023	-0.022	10.605	-0.285	-0.285	0.000	0.000	0.000	0.000
215	B	342	ARG	1	0.729	0.836	10.058	21.308	21.308	0.000	0.000	0.000	0.000
216	B	343	TYR	0	0.085	0.069	12.228	1.386	1.386	0.000	0.000	0.000	0.000
217	B	344	GLU	-1	-0.809	-0.868	13.837	-16.171	-16.171	0.000	0.000	0.000	0.000
218	B	345	PHE	0	0.052	0.038	16.898	0.743	0.743	0.000	0.000	0.000	0.000
219	B	346	VAL	0	-0.020	-0.027	18.715	0.320	0.320	0.000	0.000	0.000	0.000
220	B	347	ARG	1	0.858	0.936	20.355	14.213	14.213	0.000	0.000	0.000	0.000
221	B	348	VAL	0	0.010	-0.008	24.967	0.263	0.263	0.000	0.000	0.000	0.000
222	B	349	MET	0	-0.005	0.012	28.394	0.099	0.099	0.000	0.000	0.000	0.000
223	B	350	TYR	0	0.005	-0.005	30.999	0.136	0.136	0.000	0.000	0.000	0.000
224	B	351	ARG	1	0.948	0.951	32.813	8.457	8.457	0.000	0.000	0.000	0.000
225	B	352	ASP	-1	-0.884	-0.938	36.548	-7.821	-7.821	0.000	0.000	0.000	0.000
226	B	353	GLY	0	0.031	0.021	35.953	0.094	0.094	0.000	0.000	0.000	0.000
227	B	354	LYS	1	0.833	0.921	34.987	8.161	8.161	0.000	0.000	0.000	0.000
228	B	355	ALA	0	0.047	0.017	30.165	-0.108	-0.108	0.000	0.000	0.000	0.000
229	B	356	LYS	1	0.857	0.923	32.326	9.035	9.035	0.000	0.000	0.000	0.000
230	B	357	VAL	0	0.006	-0.001	26.955	-0.243	-0.243	0.000	0.000	0.000	0.000
231	B	358	ILE	0	-0.049	-0.004	28.062	0.256	0.256	0.000	0.000	0.000	0.000
232	B	359	LYS	1	0.870	0.958	27.351	10.153	10.153	0.000	0.000	0.000	0.000
233	B	360	LYS	1	1.008	0.982	26.253	10.650	10.650	0.000	0.000	0.000	0.000
234	B	361	LYS	1	0.836	0.910	19.986	14.153	14.153	0.000	0.000	0.000	0.000
235	B	362	GLY	0	0.007	0.011	20.913	-0.686	-0.686	0.000	0.000	0.000	0.000
236	B	363	SER	0	0.029	0.005	20.266	0.407	0.407	0.000	0.000	0.000	0.000
237	B	364	GLY	0	0.055	0.041	21.648	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	365	ILE	0	-0.048	-0.031	24.545	0.624	0.624	0.000	0.000	0.000	0.000
239	B	366	ILE	0	0.093	0.031	26.105	-0.096	-0.096	0.000	0.000	0.000	0.000
240	B	367	SER	0	0.033	0.004	27.321	-0.010	-0.010	0.000	0.000	0.000	0.000
241	B	368	SER	0	-0.025	-0.004	25.675	-0.012	-0.012	0.000	0.000	0.000	0.000
242	B	369	LEU	0	0.031	0.015	22.813	-0.057	-0.057	0.000	0.000	0.000	0.000
243	B	370	VAL	0	0.008	0.022	26.936	0.147	0.147	0.000	0.000	0.000	0.000
244	B	371	GLN	0	-0.048	-0.024	30.529	0.030	0.030	0.000	0.000	0.000	0.000
245	B	372	SER	0	-0.047	-0.004	27.466	-0.119	-0.119	0.000	0.000	0.000	0.000
246	B	373	ASN	0	-0.005	-0.007	29.670	-0.151	-0.151	0.000	0.000	0.000	0.000
247	B	374	ALA	0	0.030	0.021	27.051	0.041	0.041	0.000	0.000	0.000	0.000
248	B	375	TYR	0	0.009	-0.002	19.931	-0.028	-0.028	0.000	0.000	0.000	0.000
249	B	376	LEU	0	0.025	0.030	23.045	0.132	0.132	0.000	0.000	0.000	0.000
250	B	377	VAL	0	0.000	-0.001	18.033	-0.300	-0.300	0.000	0.000	0.000	0.000
251	B	378	VAL	0	-0.028	-0.027	18.620	0.748	0.748	0.000	0.000	0.000	0.000
252	B	379	PRO	0	0.036	0.022	15.771	-0.923	-0.923	0.000	0.000	0.000	0.000
253	B	380	GLU	-1	-0.752	-0.855	10.579	-25.600	-25.600	0.000	0.000	0.000	0.000
254	B	381	ASP	-1	-0.875	-0.941	13.829	-17.125	-17.125	0.000	0.000	0.000	0.000
255	B	382	VAL	0	-0.036	-0.006	16.195	1.116	1.116	0.000	0.000	0.000	0.000
256	B	383	GLU	-1	-0.913	-0.963	18.282	-14.362	-14.362	0.000	0.000	0.000	0.000
257	B	384	GLY	0	-0.051	-0.039	19.644	-0.075	-0.075	0.000	0.000	0.000	0.000
258	B	385	TYR	0	0.005	0.011	22.364	-0.049	-0.049	0.000	0.000	0.000	0.000
259	B	386	ARG	1	0.819	0.879	25.836	10.382	10.382	0.000	0.000	0.000	0.000
260	B	387	ARG	1	0.888	0.918	29.272	8.579	8.579	0.000	0.000	0.000	0.000
261	B	388	GLY	0	-0.023	-0.014	32.286	0.170	0.170	0.000	0.000	0.000	0.000
262	B	389	GLU	-1	-0.840	-0.902	28.312	-10.707	-10.707	0.000	0.000	0.000	0.000
263	B	390	GLU	-1	-0.920	-0.975	31.592	-9.453	-9.453	0.000	0.000	0.000	0.000
264	B	391	VAL	0	-0.002	-0.017	26.348	-0.307	-0.307	0.000	0.000	0.000	0.000
265	B	392	TRP	0	-0.003	-0.010	25.042	0.375	0.375	0.000	0.000	0.000	0.000
266	B	393	VAL	0	-0.023	-0.004	25.267	-0.431	-0.431	0.000	0.000	0.000	0.000
267	B	394	THR	0	0.011	0.002	23.088	0.425	0.425	0.000	0.000	0.000	0.000
268	B	395	LEU	0	-0.009	0.002	25.687	-0.103	-0.103	0.000	0.000	0.000	0.000
269	B	396	TYR	0	-0.048	-0.032	24.398	-0.440	-0.440	0.000	0.000	0.000	0.000

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