FMO DATABASE

FMODB ID: 3JG8L

Calculation Name: 4ZP4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: B

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-23

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4151867.648094
FMO2-HF: Nuclear repulsion	4028471.374933
FMO2-HF: Total energy	-123396.273161
FMO2-MP2: Total energy	-123741.876346

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:26:ARG)

Summations of interaction energy for fragment #1(B:26: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.
-63.173	-56.093	5.192	-5.166	-7.106	-0.049

Interaction energy analysis for fragmet #1(B:26:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.998 / q_NPA : 1.001

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	28	SER	0	0.003	0.025	2.272	3.388	6.463	0.483	-1.537	-2.021	0.002
4	B	29	LYS	1	0.814	0.897	2.790	32.159	33.405	0.094	-0.376	-0.964	-0.001
5	B	30	GLU	-1	-0.848	-0.932	2.099	-50.946	-48.308	4.616	-3.247	-4.006	-0.050
6	B	31	THR	0	-0.011	-0.034	5.239	4.790	4.911	-0.001	-0.006	-0.115	0.000
7	B	32	GLU	-1	-0.856	-0.893	7.714	-27.027	-27.027	0.000	0.000	0.000	0.000
8	B	33	VAL	0	0.043	0.021	7.129	1.768	1.768	0.000	0.000	0.000	0.000
9	B	34	PHE	0	-0.037	-0.031	8.747	1.590	1.590	0.000	0.000	0.000	0.000
10	B	35	TYR	0	0.003	0.009	11.358	1.283	1.283	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.841	-0.928	10.126	-21.575	-21.575	0.000	0.000	0.000	0.000
12	B	37	LEU	0	-0.024	-0.016	13.231	1.055	1.055	0.000	0.000	0.000	0.000
13	B	38	ALA	0	-0.013	-0.015	15.057	0.916	0.916	0.000	0.000	0.000	0.000
14	B	39	HIS	0	-0.106	-0.068	17.012	1.082	1.082	0.000	0.000	0.000	0.000
15	B	40	GLU	-1	-0.887	-0.924	18.095	-12.675	-12.675	0.000	0.000	0.000	0.000
16	B	41	LEU	0	-0.040	-0.008	19.166	0.424	0.424	0.000	0.000	0.000	0.000
17	B	42	PRO	0	-0.023	-0.003	21.512	0.175	0.175	0.000	0.000	0.000	0.000
18	B	43	LEU	0	-0.024	-0.020	22.763	0.332	0.332	0.000	0.000	0.000	0.000
19	B	44	PRO	0	0.015	0.005	24.384	-0.229	-0.229	0.000	0.000	0.000	0.000
20	B	45	HIS	0	0.111	0.055	20.957	-0.325	-0.325	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.038	0.000	22.499	-0.528	-0.528	0.000	0.000	0.000	0.000
22	B	47	VAL	0	0.031	0.016	23.684	-0.221	-0.221	0.000	0.000	0.000	0.000
23	B	48	SER	0	0.054	0.018	19.727	-0.298	-0.298	0.000	0.000	0.000	0.000
24	B	49	SER	0	-0.030	-0.040	18.631	-0.910	-0.910	0.000	0.000	0.000	0.000
25	B	50	HIS	0	-0.094	-0.047	18.540	-0.574	-0.574	0.000	0.000	0.000	0.000
26	B	51	LEU	0	-0.051	0.002	18.387	0.202	0.202	0.000	0.000	0.000	0.000
27	B	52	ASP	-1	-0.790	-0.868	16.535	-15.690	-15.690	0.000	0.000	0.000	0.000
28	B	53	LYS	1	0.878	0.926	8.067	26.255	26.255	0.000	0.000	0.000	0.000
29	B	54	ALA	0	0.015	0.005	14.245	0.067	0.067	0.000	0.000	0.000	0.000
30	B	55	SER	0	0.000	-0.028	16.876	0.814	0.814	0.000	0.000	0.000	0.000
31	B	56	ILE	0	-0.013	0.007	14.680	0.422	0.422	0.000	0.000	0.000	0.000
32	B	57	MET	0	-0.032	-0.010	13.329	0.346	0.346	0.000	0.000	0.000	0.000
33	B	58	ARG	1	0.822	0.899	17.309	12.083	12.083	0.000	0.000	0.000	0.000
34	B	59	LEU	0	0.033	0.022	20.786	0.529	0.529	0.000	0.000	0.000	0.000
35	B	60	ALA	0	0.028	0.017	18.412	0.417	0.417	0.000	0.000	0.000	0.000
36	B	61	ILE	0	-0.020	-0.017	18.251	0.419	0.419	0.000	0.000	0.000	0.000
37	B	62	SER	0	-0.006	-0.016	21.638	0.522	0.522	0.000	0.000	0.000	0.000
38	B	63	PHE	0	0.017	0.033	23.058	0.467	0.467	0.000	0.000	0.000	0.000
39	B	64	LEU	0	0.012	0.004	20.920	0.369	0.369	0.000	0.000	0.000	0.000
40	B	65	ARG	1	0.818	0.901	25.205	10.446	10.446	0.000	0.000	0.000	0.000
41	B	66	THR	0	0.033	0.003	27.483	0.399	0.399	0.000	0.000	0.000	0.000
42	B	67	HIS	0	0.028	0.019	28.037	0.286	0.286	0.000	0.000	0.000	0.000
43	B	68	LYS	1	0.941	0.975	28.880	9.358	9.358	0.000	0.000	0.000	0.000
44	B	69	LEU	0	0.013	0.010	30.771	0.244	0.244	0.000	0.000	0.000	0.000
45	B	70	LEU	0	0.058	0.011	33.201	0.260	0.260	0.000	0.000	0.000	0.000
46	B	71	SER	0	0.002	0.001	32.563	0.219	0.219	0.000	0.000	0.000	0.000
47	B	72	SER	0	-0.064	-0.019	35.243	0.233	0.233	0.000	0.000	0.000	0.000
48	B	73	VAL	0	-0.038	-0.018	37.351	0.216	0.216	0.000	0.000	0.000	0.000
49	B	74	CYS	0	-0.040	-0.023	37.829	0.168	0.168	0.000	0.000	0.000	0.000
50	B	75	SER	0	-0.057	-0.013	38.309	0.168	0.168	0.000	0.000	0.000	0.000
51	B	87	MET	0	0.015	-0.004	38.733	-0.030	-0.030	0.000	0.000	0.000	0.000
52	B	88	ASP	-1	-0.841	-0.916	35.641	-7.908	-7.908	0.000	0.000	0.000	0.000
53	B	89	ASN	0	-0.029	-0.025	37.341	0.114	0.114	0.000	0.000	0.000	0.000
54	B	90	LEU	0	-0.046	-0.019	38.669	0.111	0.111	0.000	0.000	0.000	0.000
55	B	91	TYR	0	0.067	0.028	39.971	0.131	0.131	0.000	0.000	0.000	0.000
56	B	92	LEU	0	0.003	-0.006	34.850	0.086	0.086	0.000	0.000	0.000	0.000
57	B	93	LYS	1	0.866	0.947	39.542	7.160	7.160	0.000	0.000	0.000	0.000
58	B	94	ALA	0	-0.003	-0.008	42.270	0.098	0.098	0.000	0.000	0.000	0.000
59	B	95	LEU	0	-0.024	0.004	40.308	0.107	0.107	0.000	0.000	0.000	0.000
60	B	96	GLU	-1	-0.796	-0.894	43.608	-6.714	-6.714	0.000	0.000	0.000	0.000
61	B	97	GLY	0	0.079	0.023	42.662	0.071	0.071	0.000	0.000	0.000	0.000
62	B	98	PHE	0	-0.056	-0.026	36.787	-0.119	-0.119	0.000	0.000	0.000	0.000
63	B	99	ILE	0	0.043	0.015	36.772	0.115	0.115	0.000	0.000	0.000	0.000
64	B	100	ALA	0	-0.009	-0.015	35.132	-0.273	-0.273	0.000	0.000	0.000	0.000
65	B	101	VAL	0	-0.022	-0.011	32.956	0.175	0.175	0.000	0.000	0.000	0.000
66	B	102	VAL	0	-0.015	-0.002	33.195	-0.271	-0.271	0.000	0.000	0.000	0.000
67	B	103	THR	0	-0.019	-0.029	30.810	0.171	0.171	0.000	0.000	0.000	0.000
68	B	104	GLN	0	0.031	-0.006	33.014	0.152	0.152	0.000	0.000	0.000	0.000
69	B	105	ASP	-1	-0.850	-0.894	32.689	-8.361	-8.361	0.000	0.000	0.000	0.000
70	B	106	GLY	0	0.043	0.009	34.005	0.076	0.076	0.000	0.000	0.000	0.000
71	B	107	ASP	-1	-0.844	-0.897	27.671	-9.903	-9.903	0.000	0.000	0.000	0.000
72	B	108	MET	0	-0.005	0.020	30.448	0.294	0.294	0.000	0.000	0.000	0.000
73	B	109	ILE	0	-0.036	-0.021	28.028	-0.323	-0.323	0.000	0.000	0.000	0.000
74	B	110	PHE	0	0.016	-0.004	28.682	-0.219	-0.219	0.000	0.000	0.000	0.000
75	B	111	LEU	0	0.035	0.019	30.749	0.260	0.260	0.000	0.000	0.000	0.000
76	B	112	SER	0	0.007	0.007	31.611	-0.233	-0.233	0.000	0.000	0.000	0.000
77	B	113	GLU	-1	-0.905	-0.976	31.591	-8.550	-8.550	0.000	0.000	0.000	0.000
78	B	114	ASN	0	0.027	0.019	32.779	-0.183	-0.183	0.000	0.000	0.000	0.000
79	B	115	ILE	0	-0.004	0.011	32.964	0.180	0.180	0.000	0.000	0.000	0.000
80	B	116	SER	0	0.006	0.006	33.600	0.227	0.227	0.000	0.000	0.000	0.000
81	B	117	LYS	1	0.785	0.896	35.563	6.982	6.982	0.000	0.000	0.000	0.000
82	B	118	PHE	0	-0.011	0.009	38.919	0.154	0.154	0.000	0.000	0.000	0.000
83	B	119	MET	0	0.029	-0.002	36.573	0.232	0.232	0.000	0.000	0.000	0.000
84	B	120	GLY	0	-0.037	-0.004	36.353	-0.032	-0.032	0.000	0.000	0.000	0.000
85	B	121	LEU	0	-0.067	-0.036	32.350	-0.220	-0.220	0.000	0.000	0.000	0.000
86	B	122	THR	0	0.009	-0.039	29.000	0.018	0.018	0.000	0.000	0.000	0.000
87	B	123	GLN	0	0.021	-0.001	27.863	-0.314	-0.314	0.000	0.000	0.000	0.000
88	B	124	VAL	0	0.026	0.026	23.530	-0.170	-0.170	0.000	0.000	0.000	0.000
89	B	125	GLU	-1	-0.857	-0.898	25.324	-9.933	-9.933	0.000	0.000	0.000	0.000
90	B	126	LEU	0	-0.022	-0.008	27.514	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	127	THR	0	-0.016	-0.025	25.477	0.162	0.162	0.000	0.000	0.000	0.000
92	B	128	GLY	0	-0.016	0.000	24.947	-0.465	-0.465	0.000	0.000	0.000	0.000
93	B	129	HIS	0	-0.038	0.004	24.171	-0.261	-0.261	0.000	0.000	0.000	0.000
94	B	130	SER	0	0.045	0.019	28.040	0.293	0.293	0.000	0.000	0.000	0.000
95	B	131	ILE	0	0.072	0.010	31.423	0.011	0.011	0.000	0.000	0.000	0.000
96	B	132	PHE	0	-0.035	-0.002	34.654	0.107	0.107	0.000	0.000	0.000	0.000
97	B	133	ASP	-1	-0.868	-0.924	30.413	-8.989	-8.989	0.000	0.000	0.000	0.000
98	B	134	PHE	0	-0.047	-0.039	29.982	-0.016	-0.016	0.000	0.000	0.000	0.000
99	B	135	THR	0	0.031	0.003	35.507	0.177	0.177	0.000	0.000	0.000	0.000
100	B	136	HIS	0	0.024	0.016	39.113	-0.102	-0.102	0.000	0.000	0.000	0.000
101	B	137	PRO	0	0.017	-0.004	40.665	0.067	0.067	0.000	0.000	0.000	0.000
102	B	138	CYS	0	-0.041	-0.025	42.562	0.056	0.056	0.000	0.000	0.000	0.000
103	B	139	ASP	-1	-0.693	-0.815	43.632	-6.320	-6.320	0.000	0.000	0.000	0.000
104	B	140	HIS	0	-0.064	-0.031	38.145	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	141	GLU	-1	-0.937	-0.963	42.159	-6.221	-6.221	0.000	0.000	0.000	0.000
106	B	142	GLU	-1	-0.761	-0.875	44.759	-6.111	-6.111	0.000	0.000	0.000	0.000
107	B	143	ILE	0	-0.006	-0.004	39.342	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	144	ARG	1	0.882	0.950	37.093	7.326	7.326	0.000	0.000	0.000	0.000
109	B	145	GLU	-1	-0.881	-0.939	41.695	-6.465	-6.465	0.000	0.000	0.000	0.000
110	B	146	ASN	0	-0.039	-0.029	43.684	0.099	0.099	0.000	0.000	0.000	0.000
111	B	147	LEU	0	-0.069	-0.026	37.112	-0.027	-0.027	0.000	0.000	0.000	0.000
112	B	148	THR	0	-0.036	-0.014	40.338	-0.148	-0.148	0.000	0.000	0.000	0.000
113	B	149	LEU	0	-0.032	-0.009	42.717	0.098	0.098	0.000	0.000	0.000	0.000
114	B	162	VAL	0	-0.011	-0.027	48.285	0.010	0.010	0.000	0.000	0.000	0.000
115	B	163	SER	0	-0.002	0.008	49.058	-0.073	-0.073	0.000	0.000	0.000	0.000
116	B	164	THR	0	0.044	-0.004	45.393	-0.054	-0.054	0.000	0.000	0.000	0.000
117	B	165	GLU	-1	-0.851	-0.877	46.055	-6.175	-6.175	0.000	0.000	0.000	0.000
118	B	166	ARG	1	0.781	0.883	44.357	6.337	6.337	0.000	0.000	0.000	0.000
119	B	167	ASP	-1	-0.820	-0.909	47.235	-5.905	-5.905	0.000	0.000	0.000	0.000
120	B	168	PHE	0	-0.032	-0.004	42.248	0.034	0.034	0.000	0.000	0.000	0.000
121	B	169	PHE	0	0.062	0.029	47.105	-0.062	-0.062	0.000	0.000	0.000	0.000
122	B	170	MET	0	-0.012	0.004	40.363	-0.068	-0.068	0.000	0.000	0.000	0.000
123	B	171	ARG	1	0.774	0.871	43.848	6.262	6.262	0.000	0.000	0.000	0.000
124	B	172	MET	0	0.026	0.002	35.281	-0.082	-0.082	0.000	0.000	0.000	0.000
125	B	173	LYS	1	0.812	0.903	33.727	8.462	8.462	0.000	0.000	0.000	0.000
126	B	174	CYS	0	0.002	0.058	37.734	-0.123	-0.123	0.000	0.000	0.000	0.000
127	B	175	THR	0	-0.003	-0.009	34.932	0.148	0.148	0.000	0.000	0.000	0.000
128	B	176	VAL	0	0.040	0.018	38.147	-0.077	-0.077	0.000	0.000	0.000	0.000
129	B	177	THR	0	-0.059	-0.049	40.106	0.219	0.219	0.000	0.000	0.000	0.000
130	B	178	ASN	0	0.033	0.000	43.666	0.057	0.057	0.000	0.000	0.000	0.000
131	B	179	ARG	1	0.972	0.981	46.836	6.292	6.292	0.000	0.000	0.000	0.000
132	B	180	GLY	0	0.044	0.028	42.859	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	181	ARG	1	0.934	0.981	40.713	6.757	6.757	0.000	0.000	0.000	0.000
134	B	182	THR	0	0.053	0.041	35.191	0.098	0.098	0.000	0.000	0.000	0.000
135	B	183	VAL	0	-0.041	-0.008	38.026	0.054	0.054	0.000	0.000	0.000	0.000
136	B	184	ASN	0	0.035	0.017	34.739	-0.071	-0.071	0.000	0.000	0.000	0.000
137	B	185	LEU	0	0.090	0.031	31.299	0.213	0.213	0.000	0.000	0.000	0.000
138	B	186	LYS	1	0.903	0.940	34.838	8.419	8.419	0.000	0.000	0.000	0.000
139	B	187	SER	0	-0.030	-0.015	37.136	0.185	0.185	0.000	0.000	0.000	0.000
140	B	188	ALA	0	-0.014	0.009	37.388	0.101	0.101	0.000	0.000	0.000	0.000
141	B	189	THR	0	-0.054	-0.026	39.482	0.185	0.185	0.000	0.000	0.000	0.000
142	B	190	TRP	0	0.012	-0.003	39.519	-0.133	-0.133	0.000	0.000	0.000	0.000
143	B	191	LYS	1	0.862	0.923	42.187	7.148	7.148	0.000	0.000	0.000	0.000
144	B	192	VAL	0	-0.001	0.000	43.611	-0.118	-0.118	0.000	0.000	0.000	0.000
145	B	193	LEU	0	-0.024	-0.023	40.410	-0.037	-0.037	0.000	0.000	0.000	0.000
146	B	194	HIS	0	0.035	0.012	44.926	0.009	0.009	0.000	0.000	0.000	0.000
147	B	195	CYS	0	-0.082	-0.017	43.246	-0.188	-0.188	0.000	0.000	0.000	0.000
148	B	196	THR	0	0.064	0.034	44.808	0.071	0.071	0.000	0.000	0.000	0.000
149	B	197	GLY	0	0.016	0.003	43.667	-0.163	-0.163	0.000	0.000	0.000	0.000
150	B	198	GLN	0	-0.064	-0.046	43.085	0.018	0.018	0.000	0.000	0.000	0.000
151	B	199	VAL	0	-0.032	0.005	40.632	-0.206	-0.206	0.000	0.000	0.000	0.000
152	B	200	ARG	1	0.895	0.935	39.547	7.122	7.122	0.000	0.000	0.000	0.000
153	B	201	VAL	0	0.005	0.011	36.849	-0.258	-0.258	0.000	0.000	0.000	0.000
154	B	219	LEU	0	-0.081	-0.045	31.221	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	220	SER	0	0.011	-0.006	35.503	0.158	0.158	0.000	0.000	0.000	0.000
156	B	221	CYS	0	-0.025	-0.020	34.323	-0.327	-0.327	0.000	0.000	0.000	0.000
157	B	222	LEU	0	0.039	0.035	36.843	0.174	0.174	0.000	0.000	0.000	0.000
158	B	223	ILE	0	-0.034	-0.025	37.297	-0.208	-0.208	0.000	0.000	0.000	0.000
159	B	224	ILE	0	0.007	-0.002	38.989	0.190	0.190	0.000	0.000	0.000	0.000
160	B	225	MET	0	-0.010	0.001	39.692	-0.246	-0.246	0.000	0.000	0.000	0.000
161	B	226	CYS	0	-0.042	-0.035	40.321	0.102	0.102	0.000	0.000	0.000	0.000
162	B	227	GLU	-1	-0.851	-0.929	42.234	-6.445	-6.445	0.000	0.000	0.000	0.000
163	B	228	PRO	0	-0.075	-0.030	43.420	0.058	0.058	0.000	0.000	0.000	0.000
164	B	229	ILE	0	0.035	0.026	45.953	0.077	0.077	0.000	0.000	0.000	0.000
165	B	230	GLN	0	-0.008	-0.018	49.725	-0.023	-0.023	0.000	0.000	0.000	0.000
166	B	231	HIS	0	0.048	0.045	50.724	0.138	0.138	0.000	0.000	0.000	0.000
167	B	232	PRO	0	0.074	0.031	52.468	0.007	0.007	0.000	0.000	0.000	0.000
168	B	233	SER	0	-0.083	-0.056	54.354	0.048	0.048	0.000	0.000	0.000	0.000
169	B	234	HIS	1	0.768	0.859	50.738	5.896	5.896	0.000	0.000	0.000	0.000
170	B	235	MET	0	0.057	0.047	52.208	-0.060	-0.060	0.000	0.000	0.000	0.000
171	B	236	ASP	-1	-0.906	-0.936	49.117	-6.202	-6.202	0.000	0.000	0.000	0.000
172	B	237	ILE	0	-0.011	0.007	49.682	0.011	0.011	0.000	0.000	0.000	0.000
173	B	238	PRO	0	-0.047	-0.018	53.398	0.075	0.075	0.000	0.000	0.000	0.000
174	B	239	LEU	0	0.021	0.005	57.123	-0.015	-0.015	0.000	0.000	0.000	0.000
175	B	240	ASP	-1	-0.812	-0.899	59.820	-4.858	-4.858	0.000	0.000	0.000	0.000
176	B	241	SER	0	-0.040	-0.030	62.956	0.021	0.021	0.000	0.000	0.000	0.000
177	B	242	LYS	1	0.844	0.898	64.655	4.539	4.539	0.000	0.000	0.000	0.000
178	B	243	THR	0	-0.005	-0.001	60.268	-0.028	-0.028	0.000	0.000	0.000	0.000
179	B	244	PHE	0	0.014	0.010	63.545	0.009	0.009	0.000	0.000	0.000	0.000
180	B	245	LEU	0	-0.016	-0.024	61.207	-0.092	-0.092	0.000	0.000	0.000	0.000
181	B	246	SER	0	0.019	-0.011	63.660	0.075	0.075	0.000	0.000	0.000	0.000
182	B	247	ARG	1	0.889	0.934	63.448	4.619	4.619	0.000	0.000	0.000	0.000
183	B	248	HIS	0	0.009	0.015	63.898	0.057	0.057	0.000	0.000	0.000	0.000
184	B	249	SER	0	-0.016	-0.042	64.396	-0.066	-0.066	0.000	0.000	0.000	0.000
185	B	250	MET	0	0.022	-0.007	58.786	-0.036	-0.036	0.000	0.000	0.000	0.000
186	B	251	ASP	-1	-0.838	-0.876	62.817	-4.564	-4.564	0.000	0.000	0.000	0.000
187	B	252	MET	0	0.027	0.011	62.532	0.024	0.024	0.000	0.000	0.000	0.000
188	B	253	LYS	1	0.901	0.964	65.699	4.392	4.392	0.000	0.000	0.000	0.000
189	B	254	PHE	0	0.043	0.037	68.039	-0.081	-0.081	0.000	0.000	0.000	0.000
190	B	255	THR	0	-0.100	-0.058	67.480	0.023	0.023	0.000	0.000	0.000	0.000
191	B	256	TYR	0	0.000	-0.003	67.023	-0.008	-0.008	0.000	0.000	0.000	0.000
192	B	257	CYS	0	0.024	0.011	68.225	-0.071	-0.071	0.000	0.000	0.000	0.000
193	B	258	ASP	-1	-0.805	-0.874	67.317	-4.572	-4.572	0.000	0.000	0.000	0.000
194	B	259	ASP	-1	-0.868	-0.949	69.444	-4.262	-4.262	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.841	0.921	64.913	4.699	4.699	0.000	0.000	0.000	0.000
196	B	261	ILE	0	-0.026	-0.013	69.834	0.001	0.001	0.000	0.000	0.000	0.000
197	B	262	LEU	0	-0.001	0.010	71.842	0.034	0.034	0.000	0.000	0.000	0.000
198	B	263	GLU	-1	-0.923	-0.979	73.255	-4.199	-4.199	0.000	0.000	0.000	0.000
199	B	264	LEU	0	-0.089	-0.035	68.079	0.003	0.003	0.000	0.000	0.000	0.000
200	B	265	ILE	0	-0.044	-0.022	69.046	-0.015	-0.015	0.000	0.000	0.000	0.000
201	B	266	GLY	0	0.039	0.026	73.609	0.042	0.042	0.000	0.000	0.000	0.000
202	B	267	TYR	0	-0.060	-0.046	74.022	0.068	0.068	0.000	0.000	0.000	0.000
203	B	268	HIS	0	-0.010	-0.009	75.970	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	269	PRO	0	0.031	0.010	73.284	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	270	GLU	-1	-0.893	-0.967	74.855	-4.072	-4.072	0.000	0.000	0.000	0.000
206	B	271	GLU	-1	-0.852	-0.909	77.711	-3.876	-3.876	0.000	0.000	0.000	0.000
207	B	272	LEU	0	-0.001	0.004	71.916	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	273	LEU	0	-0.052	-0.021	72.561	-0.053	-0.053	0.000	0.000	0.000	0.000
209	B	274	GLY	0	-0.037	-0.020	72.792	0.057	0.057	0.000	0.000	0.000	0.000
210	B	275	ARG	1	0.762	0.866	73.752	4.026	4.026	0.000	0.000	0.000	0.000
211	B	276	SER	0	-0.023	-0.022	70.057	-0.100	-0.100	0.000	0.000	0.000	0.000
212	B	277	ALA	0	0.049	0.020	66.823	0.038	0.038	0.000	0.000	0.000	0.000
213	B	278	TYR	0	-0.034	-0.052	63.546	0.002	0.002	0.000	0.000	0.000	0.000
214	B	279	GLU	-1	-0.866	-0.914	69.490	-4.106	-4.106	0.000	0.000	0.000	0.000
215	B	280	PHE	0	0.029	0.015	71.066	0.045	0.045	0.000	0.000	0.000	0.000
216	B	281	TYR	0	-0.001	0.012	64.413	-0.028	-0.028	0.000	0.000	0.000	0.000
217	B	282	HIS	0	0.063	0.042	69.281	0.026	0.026	0.000	0.000	0.000	0.000
218	B	283	ALA	0	0.025	0.008	69.230	-0.059	-0.059	0.000	0.000	0.000	0.000
219	B	284	LEU	0	-0.062	-0.038	68.340	-0.036	-0.036	0.000	0.000	0.000	0.000
220	B	285	ASP	-1	-0.739	-0.832	64.982	-4.663	-4.663	0.000	0.000	0.000	0.000
221	B	286	SER	0	-0.017	-0.018	64.537	-0.066	-0.066	0.000	0.000	0.000	0.000
222	B	287	GLU	-1	-0.842	-0.907	62.852	-4.816	-4.816	0.000	0.000	0.000	0.000
223	B	288	ASN	0	0.038	0.020	60.546	-0.110	-0.110	0.000	0.000	0.000	0.000
224	B	289	MET	0	0.026	0.039	60.094	-0.120	-0.120	0.000	0.000	0.000	0.000
225	B	290	THR	0	-0.050	-0.028	61.143	-0.065	-0.065	0.000	0.000	0.000	0.000
226	B	291	LYS	1	0.869	0.924	57.113	4.929	4.929	0.000	0.000	0.000	0.000
227	B	292	SER	0	0.024	0.017	56.609	-0.130	-0.130	0.000	0.000	0.000	0.000
228	B	293	HIS	0	0.003	0.001	56.864	-0.056	-0.056	0.000	0.000	0.000	0.000
229	B	294	GLN	0	0.031	0.007	56.914	-0.059	-0.059	0.000	0.000	0.000	0.000
230	B	295	ASN	0	0.011	0.013	51.841	-0.186	-0.186	0.000	0.000	0.000	0.000
231	B	296	LEU	0	-0.019	0.021	53.220	-0.086	-0.086	0.000	0.000	0.000	0.000
232	B	297	CYS	0	-0.068	-0.044	54.591	-0.034	-0.034	0.000	0.000	0.000	0.000
233	B	298	THR	0	-0.065	-0.037	51.069	-0.046	-0.046	0.000	0.000	0.000	0.000
234	B	299	LYS	1	0.733	0.837	48.201	5.958	5.958	0.000	0.000	0.000	0.000
235	B	300	GLY	0	-0.003	0.009	49.636	-0.118	-0.118	0.000	0.000	0.000	0.000
236	B	301	GLN	0	-0.086	-0.080	49.200	-0.040	-0.040	0.000	0.000	0.000	0.000
237	B	302	VAL	0	-0.039	-0.011	52.040	-0.041	-0.041	0.000	0.000	0.000	0.000
238	B	303	VAL	0	0.030	0.019	51.913	0.027	0.027	0.000	0.000	0.000	0.000
239	B	304	SER	0	-0.025	-0.016	54.598	-0.015	-0.015	0.000	0.000	0.000	0.000
240	B	305	GLY	0	0.070	0.038	56.670	-0.058	-0.058	0.000	0.000	0.000	0.000
241	B	306	GLN	0	0.015	0.011	57.986	0.017	0.017	0.000	0.000	0.000	0.000
242	B	307	TYR	0	-0.079	-0.051	60.879	0.059	0.059	0.000	0.000	0.000	0.000
243	B	308	ARG	1	0.807	0.882	64.133	4.517	4.517	0.000	0.000	0.000	0.000
244	B	309	MET	0	-0.015	-0.002	67.847	-0.019	-0.019	0.000	0.000	0.000	0.000
245	B	310	LEU	0	-0.017	-0.015	69.889	0.022	0.022	0.000	0.000	0.000	0.000
246	B	311	ALA	0	0.034	0.028	73.706	-0.017	-0.017	0.000	0.000	0.000	0.000
247	B	312	LYS	1	0.825	0.927	75.340	3.869	3.869	0.000	0.000	0.000	0.000
248	B	313	HIS	0	-0.008	-0.010	78.463	0.019	0.019	0.000	0.000	0.000	0.000
249	B	314	GLY	0	0.033	0.023	79.640	0.034	0.034	0.000	0.000	0.000	0.000
250	B	315	GLY	0	-0.010	-0.011	76.589	-0.037	-0.037	0.000	0.000	0.000	0.000
251	B	316	TYR	0	-0.111	-0.093	70.176	0.014	0.014	0.000	0.000	0.000	0.000
252	B	317	VAL	0	0.027	0.029	68.891	0.013	0.013	0.000	0.000	0.000	0.000
253	B	318	TRP	0	-0.030	-0.036	64.442	-0.047	-0.047	0.000	0.000	0.000	0.000
254	B	319	LEU	0	-0.029	-0.011	63.976	0.000	0.000	0.000	0.000	0.000	0.000
255	B	320	GLU	-1	-0.898	-0.950	56.111	-5.397	-5.397	0.000	0.000	0.000	0.000
256	B	321	THR	0	-0.025	-0.018	59.445	0.049	0.049	0.000	0.000	0.000	0.000
257	B	322	GLN	0	0.048	0.055	53.800	-0.053	-0.053	0.000	0.000	0.000	0.000
258	B	323	GLY	0	0.048	0.022	55.804	0.095	0.095	0.000	0.000	0.000	0.000
259	B	324	THR	0	-0.048	-0.047	53.548	-0.177	-0.177	0.000	0.000	0.000	0.000
260	B	325	VAL	0	0.004	0.018	55.010	0.112	0.112	0.000	0.000	0.000	0.000
261	B	326	ILE	0	-0.028	-0.010	55.160	-0.113	-0.113	0.000	0.000	0.000	0.000
262	B	327	TYR	0	0.029	0.008	53.923	0.065	0.065	0.000	0.000	0.000	0.000
263	B	328	ASN	0	0.026	0.018	56.765	-0.051	-0.051	0.000	0.000	0.000	0.000
264	B	329	PRO	0	0.005	-0.009	55.045	-0.042	-0.042	0.000	0.000	0.000	0.000
265	B	330	ARG	1	0.927	0.955	55.762	5.077	5.077	0.000	0.000	0.000	0.000
266	B	331	ASN	0	-0.019	-0.022	58.173	-0.016	-0.016	0.000	0.000	0.000	0.000
267	B	332	LEU	0	0.004	0.012	52.042	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	333	GLN	0	0.030	0.029	55.953	-0.076	-0.076	0.000	0.000	0.000	0.000
269	B	334	PRO	0	0.019	0.007	56.905	-0.012	-0.012	0.000	0.000	0.000	0.000
270	B	335	GLN	0	-0.071	-0.039	58.770	0.035	0.035	0.000	0.000	0.000	0.000
271	B	336	CYS	0	-0.086	-0.037	60.571	0.098	0.098	0.000	0.000	0.000	0.000
272	B	337	ILE	0	0.039	0.029	59.094	-0.118	-0.118	0.000	0.000	0.000	0.000
273	B	338	MET	0	-0.029	-0.014	58.843	0.114	0.114	0.000	0.000	0.000	0.000
274	B	339	CYS	0	-0.051	-0.023	58.812	-0.124	-0.124	0.000	0.000	0.000	0.000
275	B	340	VAL	0	0.032	0.016	57.661	0.064	0.064	0.000	0.000	0.000	0.000
276	B	341	ASN	0	-0.001	0.015	59.673	-0.108	-0.108	0.000	0.000	0.000	0.000
277	B	342	TYR	0	0.025	-0.005	56.112	0.058	0.058	0.000	0.000	0.000	0.000
278	B	343	VAL	0	0.004	-0.010	61.943	0.007	0.007	0.000	0.000	0.000	0.000
279	B	344	LEU	0	-0.034	-0.019	60.581	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	345	SER	0	-0.062	-0.037	64.333	-0.012	-0.012	0.000	0.000	0.000	0.000
281	B	346	GLU	-1	-0.799	-0.876	67.986	-4.380	-4.380	0.000	0.000	0.000	0.000
282	B	347	ILE	0	0.008	0.011	71.403	-0.040	-0.040	0.000	0.000	0.000	0.000
283	B	348	GLU	-1	-0.821	-0.884	69.614	-4.344	-4.344	0.000	0.000	0.000	0.000
284	B	349	LYS	1	0.921	0.950	73.661	4.109	4.109	0.000	0.000	0.000	0.000
285	B	350	ASN	0	0.005	0.007	76.745	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	351	ASP	-1	-0.902	-0.944	78.812	-3.841	-3.841	0.000	0.000	0.000	0.000
287	B	352	VAL	0	-0.051	-0.023	78.602	0.048	0.048	0.000	0.000	0.000	0.000
288	B	353	VAL	0	0.025	0.016	79.527	-0.041	-0.041	0.000	0.000	0.000	0.000
289	B	354	PHE	0	-0.016	-0.015	75.773	0.006	0.006	0.000	0.000	0.000	0.000
290	B	355	SER	0	-0.044	-0.046	77.605	-0.014	-0.014	0.000	0.000	0.000	0.000
291	B	356	MET	0	0.013	-0.007	79.739	0.026	0.026	0.000	0.000	0.000	0.000
292	B	357	ASP	-1	-0.763	-0.834	78.492	-3.917	-3.917	0.000	0.000	0.000	0.000
293	B	358	GLN	0	-0.039	-0.023	77.116	0.050	0.050	0.000	0.000	0.000	0.000
294	B	359	THR	0	-0.115	-0.061	81.663	0.041	0.041	0.000	0.000	0.000	0.000
295	B	360	GLU	-1	-0.918	-0.950	83.578	-3.646	-3.646	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ARG)