FMO DATABASE

FMODB ID: N2N2Q

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	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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3491130.623046
FMO2-HF: Nuclear repulsion	3387957.08465
FMO2-HF: Total energy	-103173.538396
FMO2-MP2: Total energy	-103480.886334

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.
-71.562	-67.292	6.897	-5.043	-6.127	-0.046

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 : 0.922 / q_NPA : 0.946

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	0.065	0.042	1.894	-25.582	-24.124	6.761	-3.801	-4.419	-0.039
4	B	9	PRO	0	0.048	0.026	3.499	6.946	7.357	0.018	-0.146	-0.284	-0.001
5	B	10	TYR	0	0.019	-0.001	7.045	-1.353	-1.353	0.000	0.000	0.000	0.000
6	B	11	GLU	-1	-0.898	-0.946	9.425	-20.547	-20.547	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.908	-0.959	5.422	-43.941	-43.941	0.000	0.000	0.000	0.000
8	B	13	ALA	0	-0.023	-0.020	6.219	0.129	0.129	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.013	-0.004	7.551	1.662	1.662	0.000	0.000	0.000	0.000
10	B	15	SER	0	0.018	0.005	11.045	1.721	1.721	0.000	0.000	0.000	0.000
11	B	16	ILE	0	-0.009	0.008	6.101	1.346	1.346	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.016	-0.017	10.303	1.661	1.661	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.001	0.001	12.257	1.646	1.646	0.000	0.000	0.000	0.000
14	B	19	ASN	0	-0.086	-0.058	13.690	2.211	2.211	0.000	0.000	0.000	0.000
15	B	20	ASP	-1	-0.882	-0.923	13.344	-19.696	-19.696	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.017	0.003	15.379	0.972	0.972	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.780	0.866	18.459	12.024	12.024	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.888	-0.918	22.021	-11.049	-11.049	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.039	0.006	24.730	0.174	0.174	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.861	-0.933	27.091	-10.704	-10.704	0.000	0.000	0.000	0.000
21	B	26	GLU	-1	-0.931	-0.961	30.503	-8.971	-8.971	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.015	0.000	32.563	-0.075	-0.075	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.871	-0.942	35.419	-8.413	-8.413	0.000	0.000	0.000	0.000
24	B	29	TYR	0	0.033	0.017	37.970	0.048	0.048	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.016	0.001	39.672	0.147	0.147	0.000	0.000	0.000	0.000
26	B	31	PRO	0	-0.012	-0.014	42.349	0.077	0.077	0.000	0.000	0.000	0.000
27	B	32	LEU	0	0.050	0.026	43.854	-0.088	-0.088	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.844	0.935	43.601	6.828	6.828	0.000	0.000	0.000	0.000
29	B	34	ASP	-1	-0.861	-0.943	41.486	-7.277	-7.277	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.011	0.005	39.503	-0.197	-0.197	0.000	0.000	0.000	0.000
31	B	36	LEU	0	-0.016	-0.008	38.342	-0.191	-0.191	0.000	0.000	0.000	0.000
32	B	37	GLY	0	-0.020	-0.006	35.231	-0.066	-0.066	0.000	0.000	0.000	0.000
33	B	38	ARG	1	0.889	0.955	33.601	8.515	8.515	0.000	0.000	0.000	0.000
34	B	39	VAL	0	-0.003	0.006	29.682	0.142	0.142	0.000	0.000	0.000	0.000
35	B	40	LEU	0	-0.040	-0.008	33.006	0.073	0.073	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.005	-0.018	33.506	-0.293	-0.293	0.000	0.000	0.000	0.000
37	B	42	GLU	-1	-0.940	-0.982	34.081	-8.383	-8.383	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.904	-0.962	36.279	-8.540	-8.540	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.005	0.007	38.324	0.162	0.162	0.000	0.000	0.000	0.000
40	B	45	VAL	0	0.012	0.005	41.794	0.000	0.000	0.000	0.000	0.000	0.000
41	B	46	ALA	0	0.036	0.034	44.498	0.118	0.118	0.000	0.000	0.000	0.000
42	B	47	SER	0	0.000	-0.001	47.780	0.077	0.077	0.000	0.000	0.000	0.000
43	B	48	TYR	0	-0.056	-0.049	50.451	0.146	0.146	0.000	0.000	0.000	0.000
44	B	49	ASP	-1	-0.772	-0.871	51.774	-5.999	-5.999	0.000	0.000	0.000	0.000
45	B	50	LEU	0	0.004	0.007	49.972	0.105	0.105	0.000	0.000	0.000	0.000
46	B	142	SER	0	-0.048	-0.029	57.867	0.035	0.035	0.000	0.000	0.000	0.000
47	B	143	PHE	0	-0.038	-0.021	57.065	0.026	0.026	0.000	0.000	0.000	0.000
48	B	144	ALA	0	0.048	0.022	56.739	-0.086	-0.086	0.000	0.000	0.000	0.000
49	B	145	GLY	0	-0.030	-0.015	53.536	0.026	0.026	0.000	0.000	0.000	0.000
50	B	146	GLU	-1	-0.968	-0.984	52.247	-5.809	-5.809	0.000	0.000	0.000	0.000
51	B	147	ASP	-1	-0.985	-0.976	48.878	-6.565	-6.565	0.000	0.000	0.000	0.000
52	B	148	VAL	0	0.047	0.007	45.972	-0.151	-0.151	0.000	0.000	0.000	0.000
53	B	149	LYS	1	0.892	0.943	48.776	6.061	6.061	0.000	0.000	0.000	0.000
54	B	150	LYS	1	0.866	0.921	48.733	5.873	5.873	0.000	0.000	0.000	0.000
55	B	151	GLY	0	-0.071	-0.043	47.465	0.044	0.044	0.000	0.000	0.000	0.000
56	B	152	ASP	-1	-0.883	-0.927	45.015	-6.972	-6.972	0.000	0.000	0.000	0.000
57	B	153	ILE	0	-0.057	-0.044	38.126	0.009	0.009	0.000	0.000	0.000	0.000
58	B	154	ALA	0	-0.017	-0.006	42.215	-0.021	-0.021	0.000	0.000	0.000	0.000
59	B	155	LEU	0	-0.028	-0.017	38.913	-0.067	-0.067	0.000	0.000	0.000	0.000
60	B	156	LYS	1	0.993	0.997	34.847	8.787	8.787	0.000	0.000	0.000	0.000
61	B	157	LYS	1	0.974	0.998	29.497	10.301	10.301	0.000	0.000	0.000	0.000
62	B	158	GLY	0	-0.002	-0.010	30.746	-0.190	-0.190	0.000	0.000	0.000	0.000
63	B	159	THR	0	-0.046	-0.023	31.283	-0.194	-0.194	0.000	0.000	0.000	0.000
64	B	160	ILE	0	-0.021	-0.008	29.328	0.083	0.083	0.000	0.000	0.000	0.000
65	B	161	LEU	0	-0.009	0.005	33.633	0.198	0.198	0.000	0.000	0.000	0.000
66	B	162	ARG	1	0.884	0.931	36.393	8.266	8.266	0.000	0.000	0.000	0.000
67	B	163	PRO	0	0.031	-0.002	39.291	0.112	0.112	0.000	0.000	0.000	0.000
68	B	164	GLN	0	0.054	0.015	41.216	0.150	0.150	0.000	0.000	0.000	0.000
69	B	165	ASP	-1	-0.737	-0.849	38.724	-7.998	-7.998	0.000	0.000	0.000	0.000
70	B	166	LEU	0	-0.027	-0.016	41.450	0.120	0.120	0.000	0.000	0.000	0.000
71	B	167	ALA	0	-0.030	-0.015	44.143	0.152	0.152	0.000	0.000	0.000	0.000
72	B	168	LEU	0	0.052	0.031	43.734	0.141	0.141	0.000	0.000	0.000	0.000
73	B	169	LEU	0	0.044	0.010	41.438	0.124	0.124	0.000	0.000	0.000	0.000
74	B	170	LYS	1	0.932	0.963	45.882	6.225	6.225	0.000	0.000	0.000	0.000
75	B	171	ALA	0	-0.018	0.007	49.148	0.134	0.134	0.000	0.000	0.000	0.000
76	B	172	LEU	0	0.007	0.018	46.144	0.112	0.112	0.000	0.000	0.000	0.000
77	B	173	GLY	0	-0.010	0.004	49.805	0.018	0.018	0.000	0.000	0.000	0.000
78	B	174	ILE	0	0.016	0.003	44.418	0.049	0.049	0.000	0.000	0.000	0.000
79	B	175	ARG	1	0.843	0.918	47.328	6.103	6.103	0.000	0.000	0.000	0.000
80	B	176	LYS	1	0.862	0.922	44.037	7.143	7.143	0.000	0.000	0.000	0.000
81	B	177	VAL	0	0.025	0.016	39.785	0.052	0.052	0.000	0.000	0.000	0.000
82	B	178	PRO	0	0.057	0.050	38.354	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	179	VAL	0	-0.043	-0.034	35.496	-0.144	-0.144	0.000	0.000	0.000	0.000
84	B	180	LYS	1	0.824	0.888	28.800	10.689	10.689	0.000	0.000	0.000	0.000
85	B	181	VAL	0	0.010	0.016	31.388	0.131	0.131	0.000	0.000	0.000	0.000
86	B	182	LYS	1	0.899	0.952	29.696	9.309	9.309	0.000	0.000	0.000	0.000
87	B	183	PRO	0	0.024	0.021	24.703	0.010	0.010	0.000	0.000	0.000	0.000
88	B	184	LYS	1	0.931	0.993	26.736	10.083	10.083	0.000	0.000	0.000	0.000
89	B	185	VAL	0	-0.014	-0.016	21.514	-0.521	-0.521	0.000	0.000	0.000	0.000
90	B	186	GLY	0	0.064	0.024	23.141	0.454	0.454	0.000	0.000	0.000	0.000
91	B	187	ILE	0	-0.076	-0.040	22.092	-0.714	-0.714	0.000	0.000	0.000	0.000
92	B	188	ILE	0	0.029	0.009	20.743	0.524	0.524	0.000	0.000	0.000	0.000
93	B	189	ILE	0	-0.058	-0.027	21.284	-0.665	-0.665	0.000	0.000	0.000	0.000
94	B	190	THR	0	0.024	0.032	19.757	0.772	0.772	0.000	0.000	0.000	0.000
95	B	191	GLY	0	-0.130	-0.077	22.244	0.260	0.260	0.000	0.000	0.000	0.000
96	B	210	ASP	-1	-0.875	-0.954	26.763	-11.358	-11.358	0.000	0.000	0.000	0.000
97	B	211	THR	0	0.001	-0.011	26.792	0.076	0.076	0.000	0.000	0.000	0.000
98	B	212	ASN	0	0.023	-0.008	21.836	0.181	0.181	0.000	0.000	0.000	0.000
99	B	213	SER	0	0.075	0.047	24.493	-0.182	-0.182	0.000	0.000	0.000	0.000
100	B	214	ILE	0	0.043	0.014	26.306	0.061	0.061	0.000	0.000	0.000	0.000
101	B	215	MET	0	-0.054	-0.024	24.587	-0.057	-0.057	0.000	0.000	0.000	0.000
102	B	216	LEU	0	0.013	-0.007	20.123	-0.074	-0.074	0.000	0.000	0.000	0.000
103	B	217	SER	0	0.034	0.024	24.201	-0.057	-0.057	0.000	0.000	0.000	0.000
104	B	218	ALA	0	0.025	0.003	27.234	0.135	0.135	0.000	0.000	0.000	0.000
105	B	219	LEU	0	-0.080	-0.039	22.374	0.125	0.125	0.000	0.000	0.000	0.000
106	B	220	VAL	0	0.021	0.009	23.967	-0.114	-0.114	0.000	0.000	0.000	0.000
107	B	221	GLU	-1	-0.935	-0.948	25.510	-9.457	-9.457	0.000	0.000	0.000	0.000
108	B	222	ARG	1	0.825	0.903	27.930	10.694	10.694	0.000	0.000	0.000	0.000
109	B	223	TYR	0	-0.079	-0.045	24.801	0.057	0.057	0.000	0.000	0.000	0.000
110	B	224	PHE	0	0.033	-0.002	25.573	-0.381	-0.381	0.000	0.000	0.000	0.000
111	B	225	GLY	0	0.040	0.021	26.205	0.077	0.077	0.000	0.000	0.000	0.000
112	B	226	GLU	-1	-0.906	-0.974	27.203	-9.389	-9.389	0.000	0.000	0.000	0.000
113	B	227	PRO	0	-0.023	0.004	26.795	-0.362	-0.362	0.000	0.000	0.000	0.000
114	B	228	ILE	0	0.004	0.004	26.759	0.481	0.481	0.000	0.000	0.000	0.000
115	B	229	LEU	0	-0.040	-0.023	26.725	-0.441	-0.441	0.000	0.000	0.000	0.000
116	B	230	TYR	0	-0.053	-0.054	25.149	0.183	0.183	0.000	0.000	0.000	0.000
117	B	231	GLY	0	-0.014	0.003	27.937	0.140	0.140	0.000	0.000	0.000	0.000
118	B	232	VAL	0	-0.014	-0.016	26.116	-0.403	-0.403	0.000	0.000	0.000	0.000
119	B	233	VAL	0	-0.014	-0.006	23.950	0.318	0.318	0.000	0.000	0.000	0.000
120	B	234	PRO	0	0.015	-0.002	24.699	-0.342	-0.342	0.000	0.000	0.000	0.000
121	B	235	ASP	-1	-0.827	-0.891	21.840	-13.913	-13.913	0.000	0.000	0.000	0.000
122	B	236	ASN	0	0.009	-0.008	23.635	0.290	0.290	0.000	0.000	0.000	0.000
123	B	237	GLU	-1	-0.907	-0.950	20.475	-14.421	-14.421	0.000	0.000	0.000	0.000
124	B	238	ASP	-1	-0.918	-0.948	21.890	-12.113	-12.113	0.000	0.000	0.000	0.000
125	B	239	LEU	0	0.006	-0.011	24.626	-0.114	-0.114	0.000	0.000	0.000	0.000
126	B	240	ILE	0	0.032	0.015	19.191	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	241	ARG	1	0.949	0.985	18.894	14.565	14.565	0.000	0.000	0.000	0.000
128	B	242	SER	0	-0.004	-0.005	22.040	0.090	0.090	0.000	0.000	0.000	0.000
129	B	243	ALA	0	0.030	0.016	24.155	0.085	0.085	0.000	0.000	0.000	0.000
130	B	244	LEU	0	0.032	0.010	17.149	0.025	0.025	0.000	0.000	0.000	0.000
131	B	245	GLU	-1	-0.846	-0.929	20.443	-15.004	-15.004	0.000	0.000	0.000	0.000
132	B	246	LYS	1	0.754	0.875	23.223	10.648	10.648	0.000	0.000	0.000	0.000
133	B	247	ALA	0	0.003	-0.012	22.529	0.180	0.180	0.000	0.000	0.000	0.000
134	B	248	LYS	1	0.848	0.911	17.646	16.677	16.677	0.000	0.000	0.000	0.000
135	B	249	ARG	1	0.899	0.964	22.656	11.369	11.369	0.000	0.000	0.000	0.000
136	B	250	GLU	-1	-0.844	-0.889	26.189	-10.186	-10.186	0.000	0.000	0.000	0.000
137	B	251	CYS	0	-0.063	-0.008	23.766	0.376	0.376	0.000	0.000	0.000	0.000
138	B	252	ASP	-1	-0.865	-0.923	23.575	-12.332	-12.332	0.000	0.000	0.000	0.000
139	B	253	LEU	0	-0.038	-0.025	17.234	-0.807	-0.807	0.000	0.000	0.000	0.000
140	B	254	VAL	0	-0.016	0.005	18.783	0.702	0.702	0.000	0.000	0.000	0.000
141	B	255	LEU	0	-0.026	-0.019	17.431	-1.219	-1.219	0.000	0.000	0.000	0.000
142	B	256	ILE	0	0.039	0.027	16.043	0.809	0.809	0.000	0.000	0.000	0.000
143	B	257	THR	0	-0.038	-0.007	16.404	-1.039	-1.039	0.000	0.000	0.000	0.000
144	B	258	GLY	0	0.018	0.007	16.232	0.655	0.655	0.000	0.000	0.000	0.000
145	B	272	VAL	0	0.008	0.007	12.183	0.645	0.645	0.000	0.000	0.000	0.000
146	B	273	ASN	0	-0.031	-0.029	11.807	-1.908	-1.908	0.000	0.000	0.000	0.000
147	B	274	LEU	0	-0.078	-0.031	7.372	0.039	0.039	0.000	0.000	0.000	0.000
148	B	275	LEU	0	0.038	0.019	7.568	-3.144	-3.144	0.000	0.000	0.000	0.000
149	B	276	PHE	0	-0.033	-0.020	3.439	-7.435	-7.020	0.005	-0.090	-0.330	0.000
150	B	277	HIS	0	0.053	0.016	3.067	7.928	8.358	0.010	-0.121	-0.320	0.001
151	B	278	GLY	0	-0.062	-0.009	2.986	-15.037	-13.857	0.101	-0.670	-0.611	-0.006
152	B	279	THR	0	-0.064	-0.007	3.535	-9.832	-9.456	0.002	-0.215	-0.163	-0.001
153	B	280	THR	0	-0.043	-0.102	6.185	2.766	2.766	0.000	0.000	0.000	0.000
154	B	281	ILE	0	0.037	0.032	9.145	2.905	2.905	0.000	0.000	0.000	0.000
155	B	282	ARG	1	0.813	0.948	11.827	17.214	17.214	0.000	0.000	0.000	0.000
156	B	283	PRO	0	0.011	-0.029	14.679	0.841	0.841	0.000	0.000	0.000	0.000
157	B	284	GLY	0	0.077	0.014	13.249	-0.275	-0.275	0.000	0.000	0.000	0.000
158	B	285	ARG	1	1.004	0.998	5.439	28.605	28.605	0.000	0.000	0.000	0.000
159	B	286	PRO	0	-0.046	-0.038	7.959	-3.307	-3.307	0.000	0.000	0.000	0.000
160	B	287	ILE	0	-0.007	0.030	8.573	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	288	GLY	0	0.053	0.027	7.063	-5.076	-5.076	0.000	0.000	0.000	0.000
162	B	289	TYR	0	-0.055	-0.018	8.045	3.823	3.823	0.000	0.000	0.000	0.000
163	B	290	GLY	0	0.014	-0.002	9.240	-3.020	-3.020	0.000	0.000	0.000	0.000
164	B	291	GLU	-1	-0.865	-0.924	11.703	-17.492	-17.492	0.000	0.000	0.000	0.000
165	B	292	ARG	1	0.940	0.978	15.355	16.049	16.049	0.000	0.000	0.000	0.000
166	B	293	VAL	0	0.002	0.007	14.264	1.050	1.050	0.000	0.000	0.000	0.000
167	B	294	PHE	0	-0.010	-0.011	12.524	-1.903	-1.903	0.000	0.000	0.000	0.000
168	B	295	VAL	0	0.007	0.003	11.031	1.454	1.454	0.000	0.000	0.000	0.000
169	B	296	MET	0	-0.017	-0.020	11.827	-1.350	-1.350	0.000	0.000	0.000	0.000
170	B	297	SER	0	-0.035	-0.036	14.332	0.362	0.362	0.000	0.000	0.000	0.000
171	B	298	GLY	0	0.137	0.059	15.555	0.596	0.596	0.000	0.000	0.000	0.000
172	B	299	TYR	0	-0.074	-0.045	16.819	0.608	0.608	0.000	0.000	0.000	0.000
173	B	300	PRO	0	0.095	0.049	19.533	-0.588	-0.588	0.000	0.000	0.000	0.000
174	B	301	VAL	0	0.011	0.016	20.423	-0.284	-0.284	0.000	0.000	0.000	0.000
175	B	302	ALA	0	-0.053	-0.031	15.854	-0.457	-0.457	0.000	0.000	0.000	0.000
176	B	303	VAL	0	0.032	0.024	16.587	-0.902	-0.902	0.000	0.000	0.000	0.000
177	B	304	PHE	0	0.028	-0.001	18.372	-0.206	-0.206	0.000	0.000	0.000	0.000
178	B	305	THR	0	-0.024	-0.018	15.418	0.135	0.135	0.000	0.000	0.000	0.000
179	B	306	GLN	0	0.017	0.007	12.199	0.798	0.798	0.000	0.000	0.000	0.000
180	B	307	PHE	0	0.046	0.021	15.338	-0.527	-0.527	0.000	0.000	0.000	0.000
181	B	308	HIS	0	0.012	0.002	18.269	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	309	LEU	0	-0.059	-0.012	14.372	0.301	0.301	0.000	0.000	0.000	0.000
183	B	310	PHE	0	0.038	0.014	9.589	-0.866	-0.866	0.000	0.000	0.000	0.000
184	B	311	VAL	0	0.030	0.024	15.027	0.555	0.555	0.000	0.000	0.000	0.000
185	B	312	LYS	1	0.854	0.949	17.545	14.600	14.600	0.000	0.000	0.000	0.000
186	B	313	HIS	0	0.038	0.046	16.984	0.897	0.897	0.000	0.000	0.000	0.000
187	B	314	ALA	0	0.000	0.005	16.487	0.323	0.323	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.023	-0.019	18.368	0.468	0.468	0.000	0.000	0.000	0.000
189	B	316	ALA	0	0.025	0.022	21.889	0.599	0.599	0.000	0.000	0.000	0.000
190	B	317	LYS	1	0.875	0.943	18.568	16.355	16.355	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.011	0.002	21.014	0.433	0.433	0.000	0.000	0.000	0.000
192	B	319	VAL	0	0.035	0.032	23.343	0.511	0.511	0.000	0.000	0.000	0.000
193	B	320	GLY	0	0.021	0.022	25.503	0.507	0.507	0.000	0.000	0.000	0.000
194	B	321	ALA	0	-0.047	-0.014	26.334	0.385	0.385	0.000	0.000	0.000	0.000
195	B	322	LYS	1	0.903	0.950	26.634	10.758	10.758	0.000	0.000	0.000	0.000
196	B	323	ASP	-1	-0.940	-0.963	28.318	-9.888	-9.888	0.000	0.000	0.000	0.000
197	B	324	TYR	0	-0.018	-0.049	20.847	0.420	0.420	0.000	0.000	0.000	0.000
198	B	325	GLU	-1	-0.919	-0.963	21.940	-14.082	-14.082	0.000	0.000	0.000	0.000
199	B	326	VAL	0	0.011	0.007	26.496	0.271	0.271	0.000	0.000	0.000	0.000
200	B	327	LYS	1	0.955	0.980	24.076	12.129	12.129	0.000	0.000	0.000	0.000
201	B	328	VAL	0	-0.017	-0.012	28.012	0.373	0.373	0.000	0.000	0.000	0.000
202	B	329	ARG	1	0.923	0.976	29.126	9.966	9.966	0.000	0.000	0.000	0.000
203	B	330	ALA	0	-0.012	-0.010	30.715	0.263	0.263	0.000	0.000	0.000	0.000
204	B	331	VAL	0	0.047	0.035	31.521	-0.259	-0.259	0.000	0.000	0.000	0.000
205	B	332	LEU	0	-0.035	-0.006	27.911	0.089	0.089	0.000	0.000	0.000	0.000
206	B	333	GLU	-1	-0.838	-0.924	32.319	-8.365	-8.365	0.000	0.000	0.000	0.000
207	B	334	ASP	-1	-0.908	-0.953	30.852	-9.187	-9.187	0.000	0.000	0.000	0.000
208	B	335	ASP	-1	-0.713	-0.821	28.057	-10.058	-10.058	0.000	0.000	0.000	0.000
209	B	336	VAL	0	-0.080	-0.054	23.241	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	337	PRO	0	-0.018	0.005	22.816	-0.257	-0.257	0.000	0.000	0.000	0.000
211	B	338	SER	0	0.022	-0.007	18.389	-0.566	-0.566	0.000	0.000	0.000	0.000
212	B	339	GLN	0	-0.016	-0.024	13.211	-0.543	-0.543	0.000	0.000	0.000	0.000
213	B	340	LEU	0	0.061	0.067	14.294	-0.687	-0.687	0.000	0.000	0.000	0.000
214	B	341	GLY	0	-0.005	-0.016	10.577	-0.257	-0.257	0.000	0.000	0.000	0.000
215	B	342	ARG	1	0.759	0.866	10.033	21.283	21.283	0.000	0.000	0.000	0.000
216	B	343	TYR	0	0.080	0.069	12.198	1.303	1.303	0.000	0.000	0.000	0.000
217	B	344	GLU	-1	-0.837	-0.923	13.914	-15.800	-15.800	0.000	0.000	0.000	0.000
218	B	345	PHE	0	0.050	0.035	17.035	0.733	0.733	0.000	0.000	0.000	0.000
219	B	346	VAL	0	-0.012	-0.027	18.898	0.327	0.327	0.000	0.000	0.000	0.000
220	B	347	ARG	1	0.855	0.936	20.655	14.032	14.032	0.000	0.000	0.000	0.000
221	B	348	VAL	0	0.005	-0.004	25.191	0.253	0.253	0.000	0.000	0.000	0.000
222	B	349	MET	0	-0.005	0.008	28.591	0.058	0.058	0.000	0.000	0.000	0.000
223	B	350	TYR	0	-0.005	-0.014	31.226	0.136	0.136	0.000	0.000	0.000	0.000
224	B	351	ARG	1	0.957	0.955	32.975	8.414	8.414	0.000	0.000	0.000	0.000
225	B	352	ASP	-1	-0.887	-0.935	36.703	-7.751	-7.751	0.000	0.000	0.000	0.000
226	B	353	GLY	0	0.025	0.018	36.038	0.085	0.085	0.000	0.000	0.000	0.000
227	B	354	LYS	1	0.877	0.951	35.073	8.132	8.132	0.000	0.000	0.000	0.000
228	B	355	ALA	0	0.050	0.017	30.318	-0.101	-0.101	0.000	0.000	0.000	0.000
229	B	356	LYS	1	0.853	0.916	32.458	8.944	8.944	0.000	0.000	0.000	0.000
230	B	357	VAL	0	0.012	0.003	27.142	-0.228	-0.228	0.000	0.000	0.000	0.000
231	B	358	ILE	0	-0.028	-0.004	28.295	0.259	0.259	0.000	0.000	0.000	0.000
232	B	359	LYS	1	0.874	0.959	27.529	10.081	10.081	0.000	0.000	0.000	0.000
233	B	360	LYS	1	0.992	0.971	26.435	10.583	10.583	0.000	0.000	0.000	0.000
234	B	361	LYS	1	0.813	0.900	20.168	13.975	13.975	0.000	0.000	0.000	0.000
235	B	362	GLY	0	0.027	0.018	20.977	-0.641	-0.641	0.000	0.000	0.000	0.000
236	B	363	SER	0	0.035	0.014	20.514	0.294	0.294	0.000	0.000	0.000	0.000
237	B	364	GLY	0	0.060	0.034	22.091	-0.073	-0.073	0.000	0.000	0.000	0.000
238	B	365	ILE	0	-0.059	-0.029	24.943	0.593	0.593	0.000	0.000	0.000	0.000
239	B	366	ILE	0	0.104	0.030	26.565	-0.107	-0.107	0.000	0.000	0.000	0.000
240	B	367	SER	0	0.043	-0.012	27.688	0.011	0.011	0.000	0.000	0.000	0.000
241	B	368	SER	0	-0.029	-0.006	25.952	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	369	LEU	0	0.024	0.005	23.127	-0.074	-0.074	0.000	0.000	0.000	0.000
243	B	370	VAL	0	0.006	0.041	27.235	0.125	0.125	0.000	0.000	0.000	0.000
244	B	371	GLN	0	-0.047	-0.020	30.840	0.071	0.071	0.000	0.000	0.000	0.000
245	B	372	SER	0	-0.057	-0.009	27.581	-0.134	-0.134	0.000	0.000	0.000	0.000
246	B	373	ASN	0	0.013	0.007	29.914	-0.157	-0.157	0.000	0.000	0.000	0.000
247	B	374	ALA	0	0.031	0.020	27.238	0.043	0.043	0.000	0.000	0.000	0.000
248	B	375	TYR	0	0.011	0.002	20.122	0.002	0.002	0.000	0.000	0.000	0.000
249	B	376	LEU	0	0.023	0.025	23.075	0.135	0.135	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.013	-0.007	18.107	-0.326	-0.326	0.000	0.000	0.000	0.000
251	B	378	VAL	0	-0.019	-0.023	18.709	0.750	0.750	0.000	0.000	0.000	0.000
252	B	379	PRO	0	0.041	0.023	15.772	-0.943	-0.943	0.000	0.000	0.000	0.000
253	B	380	GLU	-1	-0.751	-0.818	10.702	-25.556	-25.556	0.000	0.000	0.000	0.000
254	B	381	ASP	-1	-0.863	-0.938	13.803	-17.080	-17.080	0.000	0.000	0.000	0.000
255	B	382	VAL	0	-0.025	-0.003	16.172	1.116	1.116	0.000	0.000	0.000	0.000
256	B	383	GLU	-1	-0.939	-0.973	18.258	-14.114	-14.114	0.000	0.000	0.000	0.000
257	B	384	GLY	0	-0.052	-0.038	19.622	-0.059	-0.059	0.000	0.000	0.000	0.000
258	B	385	TYR	0	-0.005	0.006	22.341	-0.071	-0.071	0.000	0.000	0.000	0.000
259	B	386	ARG	1	0.816	0.874	25.811	10.309	10.309	0.000	0.000	0.000	0.000
260	B	387	ARG	1	0.900	0.934	29.248	8.580	8.580	0.000	0.000	0.000	0.000
261	B	388	GLY	0	-0.025	-0.017	32.262	0.167	0.167	0.000	0.000	0.000	0.000
262	B	389	GLU	-1	-0.821	-0.887	28.545	-10.664	-10.664	0.000	0.000	0.000	0.000
263	B	390	GLU	-1	-0.925	-0.976	31.618	-9.322	-9.322	0.000	0.000	0.000	0.000
264	B	391	VAL	0	-0.012	-0.019	26.324	-0.326	-0.326	0.000	0.000	0.000	0.000
265	B	392	TRP	0	-0.007	-0.014	25.036	0.364	0.364	0.000	0.000	0.000	0.000
266	B	393	VAL	0	-0.022	-0.002	25.334	-0.437	-0.437	0.000	0.000	0.000	0.000
267	B	394	THR	0	0.010	0.002	23.724	0.301	0.301	0.000	0.000	0.000	0.000
268	B	395	LEU	0	-0.011	-0.001	25.817	-0.104	-0.104	0.000	0.000	0.000	0.000
269	B	396	TYR	0	-0.043	-0.021	24.478	-0.444	-0.444	0.000	0.000	0.000	0.000

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