FMO DATABASE

FMODB ID: NN6JQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4152584.456835
FMO2-HF: Nuclear repulsion	4029192.547847
FMO2-HF: Total energy	-123391.908988
FMO2-MP2: Total energy	-123737.916606

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.
-42.447	-38.387	6.893	-4.286	-6.667	-0.013

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 : 1.008 / q_NPA : 1.002

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	-0.016	0.007	1.991	3.068	5.916	1.864	-1.819	-2.893	-0.005
4	B	29	LYS	1	1.007	1.000	1.716	34.584	34.481	5.027	-2.060	-2.865	-0.007
5	B	30	GLU	-1	-0.908	-0.951	3.585	-34.672	-33.500	0.003	-0.400	-0.774	-0.001
6	B	31	THR	0	-0.105	-0.081	5.023	4.426	4.569	-0.001	-0.007	-0.135	0.000
7	B	32	GLU	-1	-0.966	-0.963	6.847	-25.254	-25.254	0.000	0.000	0.000	0.000
8	B	33	VAL	0	0.100	0.042	6.792	1.788	1.788	0.000	0.000	0.000	0.000
9	B	34	PHE	0	-0.057	-0.039	8.517	1.746	1.746	0.000	0.000	0.000	0.000
10	B	35	TYR	0	0.009	0.018	11.086	1.412	1.412	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.894	-0.954	10.122	-20.321	-20.321	0.000	0.000	0.000	0.000
12	B	37	LEU	0	-0.041	-0.024	13.109	1.033	1.033	0.000	0.000	0.000	0.000
13	B	38	ALA	0	-0.012	-0.023	14.876	0.932	0.932	0.000	0.000	0.000	0.000
14	B	39	HIS	0	-0.058	-0.035	16.874	1.209	1.209	0.000	0.000	0.000	0.000
15	B	40	GLU	-1	-0.886	-0.922	17.836	-12.644	-12.644	0.000	0.000	0.000	0.000
16	B	41	LEU	0	-0.085	-0.021	18.661	0.465	0.465	0.000	0.000	0.000	0.000
17	B	42	PRO	0	-0.026	0.004	21.004	0.172	0.172	0.000	0.000	0.000	0.000
18	B	43	LEU	0	-0.014	-0.030	22.319	0.300	0.300	0.000	0.000	0.000	0.000
19	B	44	PRO	0	0.015	0.030	24.005	-0.186	-0.186	0.000	0.000	0.000	0.000
20	B	45	HIS	0	0.126	0.063	22.018	-0.579	-0.579	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.065	-0.029	22.010	-0.514	-0.514	0.000	0.000	0.000	0.000
22	B	47	VAL	0	0.054	0.020	22.928	-0.354	-0.354	0.000	0.000	0.000	0.000
23	B	48	SER	0	-0.015	-0.022	19.830	-0.506	-0.506	0.000	0.000	0.000	0.000
24	B	49	SER	0	0.026	-0.016	18.374	-0.919	-0.919	0.000	0.000	0.000	0.000
25	B	50	HIS	0	-0.123	-0.055	18.010	-0.531	-0.531	0.000	0.000	0.000	0.000
26	B	51	LEU	0	-0.060	-0.001	17.640	0.048	0.048	0.000	0.000	0.000	0.000
27	B	52	ASP	-1	-0.815	-0.848	16.122	-15.632	-15.632	0.000	0.000	0.000	0.000
28	B	53	LYS	1	0.977	0.956	9.270	24.703	24.703	0.000	0.000	0.000	0.000
29	B	54	ALA	0	0.007	0.011	14.676	0.162	0.162	0.000	0.000	0.000	0.000
30	B	55	SER	0	0.017	-0.070	17.392	0.792	0.792	0.000	0.000	0.000	0.000
31	B	56	ILE	0	-0.008	0.022	14.355	0.440	0.440	0.000	0.000	0.000	0.000
32	B	57	MET	0	-0.033	-0.008	13.426	0.416	0.416	0.000	0.000	0.000	0.000
33	B	58	ARG	1	0.920	0.967	17.615	12.524	12.524	0.000	0.000	0.000	0.000
34	B	59	LEU	0	0.030	0.081	20.685	0.593	0.593	0.000	0.000	0.000	0.000
35	B	60	ALA	0	0.037	0.024	18.464	0.427	0.427	0.000	0.000	0.000	0.000
36	B	61	ILE	0	-0.027	-0.026	18.649	0.503	0.503	0.000	0.000	0.000	0.000
37	B	62	SER	0	-0.034	-0.087	21.726	0.342	0.342	0.000	0.000	0.000	0.000
38	B	63	PHE	0	0.037	0.094	22.912	0.496	0.496	0.000	0.000	0.000	0.000
39	B	64	LEU	0	0.008	0.002	20.750	0.339	0.339	0.000	0.000	0.000	0.000
40	B	65	ARG	1	0.890	0.938	24.637	10.789	10.789	0.000	0.000	0.000	0.000
41	B	66	THR	0	-0.003	-0.069	27.287	0.336	0.336	0.000	0.000	0.000	0.000
42	B	67	HIS	0	-0.003	0.003	27.632	0.353	0.353	0.000	0.000	0.000	0.000
43	B	68	LYS	1	0.928	0.970	28.907	9.260	9.260	0.000	0.000	0.000	0.000
44	B	69	LEU	0	-0.010	-0.003	30.689	0.239	0.239	0.000	0.000	0.000	0.000
45	B	70	LEU	0	0.051	0.010	33.039	0.262	0.262	0.000	0.000	0.000	0.000
46	B	71	SER	0	0.047	0.037	32.725	0.227	0.227	0.000	0.000	0.000	0.000
47	B	72	SER	0	-0.077	-0.015	35.378	0.209	0.209	0.000	0.000	0.000	0.000
48	B	73	VAL	0	-0.043	-0.032	37.483	0.212	0.212	0.000	0.000	0.000	0.000
49	B	74	CYS	0	-0.059	-0.036	37.966	0.132	0.132	0.000	0.000	0.000	0.000
50	B	75	SER	0	-0.032	-0.008	38.522	0.172	0.172	0.000	0.000	0.000	0.000
51	B	87	MET	0	0.016	-0.016	38.502	-0.035	-0.035	0.000	0.000	0.000	0.000
52	B	88	ASP	-1	-0.802	-0.893	34.749	-7.939	-7.939	0.000	0.000	0.000	0.000
53	B	89	ASN	0	-0.037	-0.020	37.157	0.083	0.083	0.000	0.000	0.000	0.000
54	B	90	LEU	0	-0.053	-0.021	38.294	0.094	0.094	0.000	0.000	0.000	0.000
55	B	91	TYR	0	0.074	0.039	39.633	0.113	0.113	0.000	0.000	0.000	0.000
56	B	92	LEU	0	-0.020	-0.019	34.721	0.063	0.063	0.000	0.000	0.000	0.000
57	B	93	LYS	1	0.844	0.920	39.297	7.223	7.223	0.000	0.000	0.000	0.000
58	B	94	ALA	0	-0.033	-0.019	41.978	0.098	0.098	0.000	0.000	0.000	0.000
59	B	95	LEU	0	-0.032	0.010	39.754	0.098	0.098	0.000	0.000	0.000	0.000
60	B	96	GLU	-1	-0.879	-0.933	43.581	-6.447	-6.447	0.000	0.000	0.000	0.000
61	B	97	GLY	0	0.031	-0.010	42.368	0.046	0.046	0.000	0.000	0.000	0.000
62	B	98	PHE	0	-0.058	-0.026	36.861	-0.134	-0.134	0.000	0.000	0.000	0.000
63	B	99	ILE	0	0.038	0.009	36.541	0.098	0.098	0.000	0.000	0.000	0.000
64	B	100	ALA	0	-0.001	-0.008	35.239	-0.279	-0.279	0.000	0.000	0.000	0.000
65	B	101	VAL	0	-0.034	-0.015	33.011	0.198	0.198	0.000	0.000	0.000	0.000
66	B	102	VAL	0	-0.019	-0.015	33.659	-0.266	-0.266	0.000	0.000	0.000	0.000
67	B	103	THR	0	0.001	0.004	31.575	0.179	0.179	0.000	0.000	0.000	0.000
68	B	104	GLN	0	0.088	0.032	33.956	0.122	0.122	0.000	0.000	0.000	0.000
69	B	105	ASP	-1	-0.897	-0.956	32.185	-8.533	-8.533	0.000	0.000	0.000	0.000
70	B	106	GLY	0	0.013	-0.002	34.743	-0.044	-0.044	0.000	0.000	0.000	0.000
71	B	107	ASP	-1	-0.892	-0.927	28.014	-9.949	-9.949	0.000	0.000	0.000	0.000
72	B	108	MET	0	-0.017	0.004	30.712	0.326	0.326	0.000	0.000	0.000	0.000
73	B	109	ILE	0	-0.038	-0.014	28.227	-0.342	-0.342	0.000	0.000	0.000	0.000
74	B	110	PHE	0	0.014	-0.015	28.664	-0.264	-0.264	0.000	0.000	0.000	0.000
75	B	111	LEU	0	0.013	0.000	30.409	0.258	0.258	0.000	0.000	0.000	0.000
76	B	112	SER	0	0.011	0.019	31.490	-0.173	-0.173	0.000	0.000	0.000	0.000
77	B	113	GLU	-1	-0.900	-0.964	31.200	-8.737	-8.737	0.000	0.000	0.000	0.000
78	B	114	ASN	0	0.000	0.004	32.776	-0.176	-0.176	0.000	0.000	0.000	0.000
79	B	115	ILE	0	0.048	0.022	33.361	0.179	0.179	0.000	0.000	0.000	0.000
80	B	116	SER	0	-0.010	0.024	33.216	0.235	0.235	0.000	0.000	0.000	0.000
81	B	117	LYS	1	0.930	0.977	35.217	7.245	7.245	0.000	0.000	0.000	0.000
82	B	118	PHE	0	0.006	0.005	38.467	0.180	0.180	0.000	0.000	0.000	0.000
83	B	119	MET	0	0.018	-0.020	36.703	0.207	0.207	0.000	0.000	0.000	0.000
84	B	120	GLY	0	-0.008	0.019	36.602	-0.046	-0.046	0.000	0.000	0.000	0.000
85	B	121	LEU	0	-0.020	-0.022	32.195	-0.219	-0.219	0.000	0.000	0.000	0.000
86	B	122	THR	0	0.040	0.007	28.923	0.058	0.058	0.000	0.000	0.000	0.000
87	B	123	GLN	0	0.077	0.038	27.774	-0.111	-0.111	0.000	0.000	0.000	0.000
88	B	124	VAL	0	0.006	0.026	23.524	-0.127	-0.127	0.000	0.000	0.000	0.000
89	B	125	GLU	-1	-0.957	-0.984	25.410	-10.290	-10.290	0.000	0.000	0.000	0.000
90	B	126	LEU	0	-0.009	0.000	27.449	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	127	THR	0	-0.016	-0.055	25.412	0.115	0.115	0.000	0.000	0.000	0.000
92	B	128	GLY	0	-0.060	-0.025	25.418	-0.439	-0.439	0.000	0.000	0.000	0.000
93	B	129	HIS	0	-0.028	0.019	24.535	-0.060	-0.060	0.000	0.000	0.000	0.000
94	B	130	SER	0	0.068	0.035	28.476	0.298	0.298	0.000	0.000	0.000	0.000
95	B	131	ILE	0	0.070	0.005	31.769	0.027	0.027	0.000	0.000	0.000	0.000
96	B	132	PHE	0	-0.067	-0.026	34.912	0.126	0.126	0.000	0.000	0.000	0.000
97	B	133	ASP	-1	-0.933	-0.959	31.232	-8.968	-8.968	0.000	0.000	0.000	0.000
98	B	134	PHE	0	-0.135	-0.091	30.287	-0.063	-0.063	0.000	0.000	0.000	0.000
99	B	135	THR	0	0.032	0.014	36.265	0.131	0.131	0.000	0.000	0.000	0.000
100	B	136	HIS	0	0.030	0.012	39.751	-0.085	-0.085	0.000	0.000	0.000	0.000
101	B	137	PRO	0	0.055	0.019	41.216	0.071	0.071	0.000	0.000	0.000	0.000
102	B	138	CYS	0	-0.078	-0.041	42.995	0.103	0.103	0.000	0.000	0.000	0.000
103	B	139	ASP	-1	-0.705	-0.815	44.062	-6.367	-6.367	0.000	0.000	0.000	0.000
104	B	140	HIS	0	-0.063	-0.021	38.766	0.019	0.019	0.000	0.000	0.000	0.000
105	B	141	GLU	-1	-0.942	-0.964	42.489	-6.246	-6.246	0.000	0.000	0.000	0.000
106	B	142	GLU	-1	-0.780	-0.895	44.957	-6.199	-6.199	0.000	0.000	0.000	0.000
107	B	143	ILE	0	-0.001	0.002	39.783	-0.012	-0.012	0.000	0.000	0.000	0.000
108	B	144	ARG	1	0.961	0.982	38.470	7.239	7.239	0.000	0.000	0.000	0.000
109	B	145	GLU	-1	-0.911	-0.942	42.146	-6.437	-6.437	0.000	0.000	0.000	0.000
110	B	146	ASN	0	-0.051	-0.022	44.133	0.138	0.138	0.000	0.000	0.000	0.000
111	B	147	LEU	0	-0.076	-0.012	37.937	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	148	THR	0	-0.055	-0.045	41.039	-0.143	-0.143	0.000	0.000	0.000	0.000
113	B	149	LEU	0	-0.016	-0.010	43.092	0.142	0.142	0.000	0.000	0.000	0.000
114	B	162	VAL	0	-0.007	-0.017	48.559	0.008	0.008	0.000	0.000	0.000	0.000
115	B	163	SER	0	0.003	0.003	49.292	-0.078	-0.078	0.000	0.000	0.000	0.000
116	B	164	THR	0	0.042	0.013	45.747	-0.029	-0.029	0.000	0.000	0.000	0.000
117	B	165	GLU	-1	-0.862	-0.896	46.120	-6.146	-6.146	0.000	0.000	0.000	0.000
118	B	166	ARG	1	0.763	0.854	44.611	6.378	6.378	0.000	0.000	0.000	0.000
119	B	167	ASP	-1	-0.796	-0.895	47.388	-5.996	-5.996	0.000	0.000	0.000	0.000
120	B	168	PHE	0	-0.040	-0.003	42.779	0.046	0.046	0.000	0.000	0.000	0.000
121	B	169	PHE	0	0.081	0.048	47.437	-0.079	-0.079	0.000	0.000	0.000	0.000
122	B	170	MET	0	-0.025	-0.024	39.875	-0.065	-0.065	0.000	0.000	0.000	0.000
123	B	171	ARG	1	0.797	0.872	44.380	6.339	6.339	0.000	0.000	0.000	0.000
124	B	172	MET	0	0.037	0.005	35.602	-0.091	-0.091	0.000	0.000	0.000	0.000
125	B	173	LYS	1	0.922	0.966	35.589	8.346	8.346	0.000	0.000	0.000	0.000
126	B	174	CYS	0	-0.032	0.048	38.407	-0.077	-0.077	0.000	0.000	0.000	0.000
127	B	175	THR	0	-0.028	-0.041	35.654	0.082	0.082	0.000	0.000	0.000	0.000
128	B	176	VAL	0	0.066	0.020	37.622	-0.159	-0.159	0.000	0.000	0.000	0.000
129	B	177	THR	0	-0.127	-0.067	39.868	0.187	0.187	0.000	0.000	0.000	0.000
130	B	178	ASN	0	0.039	0.003	43.204	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	179	ARG	1	0.982	0.987	46.382	6.397	6.397	0.000	0.000	0.000	0.000
132	B	180	GLY	0	0.026	0.013	42.424	0.023	0.023	0.000	0.000	0.000	0.000
133	B	181	ARG	1	0.957	0.982	40.289	6.809	6.809	0.000	0.000	0.000	0.000
134	B	182	THR	0	0.051	0.046	34.822	-0.015	-0.015	0.000	0.000	0.000	0.000
135	B	183	VAL	0	-0.046	0.015	37.545	0.075	0.075	0.000	0.000	0.000	0.000
136	B	184	ASN	0	0.100	0.097	34.205	-0.044	-0.044	0.000	0.000	0.000	0.000
137	B	185	LEU	0	0.080	0.032	31.503	0.233	0.233	0.000	0.000	0.000	0.000
138	B	186	LYS	1	0.907	0.949	34.680	8.489	8.489	0.000	0.000	0.000	0.000
139	B	187	SER	0	-0.109	-0.109	37.250	0.187	0.187	0.000	0.000	0.000	0.000
140	B	188	ALA	0	0.025	0.020	37.969	0.036	0.036	0.000	0.000	0.000	0.000
141	B	189	THR	0	-0.039	-0.012	39.931	0.182	0.182	0.000	0.000	0.000	0.000
142	B	190	TRP	0	0.020	0.000	40.890	-0.149	-0.149	0.000	0.000	0.000	0.000
143	B	191	LYS	1	0.905	0.934	42.601	7.075	7.075	0.000	0.000	0.000	0.000
144	B	192	VAL	0	-0.007	0.007	44.000	-0.118	-0.118	0.000	0.000	0.000	0.000
145	B	193	LEU	0	-0.046	-0.029	40.730	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	194	HIS	0	-0.001	-0.032	45.104	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	195	CYS	0	-0.060	-0.017	43.406	-0.171	-0.171	0.000	0.000	0.000	0.000
148	B	196	THR	0	0.097	0.067	45.136	0.121	0.121	0.000	0.000	0.000	0.000
149	B	197	GLY	0	0.002	-0.012	43.683	-0.166	-0.166	0.000	0.000	0.000	0.000
150	B	198	GLN	0	-0.047	-0.031	43.208	0.030	0.030	0.000	0.000	0.000	0.000
151	B	199	VAL	0	-0.061	0.010	41.256	-0.195	-0.195	0.000	0.000	0.000	0.000
152	B	200	ARG	1	0.949	0.955	39.576	7.131	7.131	0.000	0.000	0.000	0.000
153	B	201	VAL	0	0.000	0.012	37.447	-0.240	-0.240	0.000	0.000	0.000	0.000
154	B	219	LEU	0	-0.088	-0.052	31.634	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	220	SER	0	0.007	0.005	35.825	0.117	0.117	0.000	0.000	0.000	0.000
156	B	221	CYS	0	-0.028	-0.030	35.314	-0.331	-0.331	0.000	0.000	0.000	0.000
157	B	222	LEU	0	0.024	0.031	37.241	0.218	0.218	0.000	0.000	0.000	0.000
158	B	223	ILE	0	-0.047	-0.021	37.605	-0.225	-0.225	0.000	0.000	0.000	0.000
159	B	224	ILE	0	0.024	0.006	39.315	0.190	0.190	0.000	0.000	0.000	0.000
160	B	225	MET	0	-0.007	-0.007	39.973	-0.202	-0.202	0.000	0.000	0.000	0.000
161	B	226	CYS	0	-0.034	-0.022	40.529	0.078	0.078	0.000	0.000	0.000	0.000
162	B	227	GLU	-1	-0.861	-0.932	42.318	-6.440	-6.440	0.000	0.000	0.000	0.000
163	B	228	PRO	0	-0.059	-0.021	43.443	0.044	0.044	0.000	0.000	0.000	0.000
164	B	229	ILE	0	0.057	0.032	45.930	0.084	0.084	0.000	0.000	0.000	0.000
165	B	230	GLN	0	0.032	0.017	49.213	0.048	0.048	0.000	0.000	0.000	0.000
166	B	231	HIS	0	0.032	0.021	50.741	0.107	0.107	0.000	0.000	0.000	0.000
167	B	232	PRO	0	0.100	0.044	52.413	0.004	0.004	0.000	0.000	0.000	0.000
168	B	233	SER	0	-0.096	-0.068	54.161	0.037	0.037	0.000	0.000	0.000	0.000
169	B	234	HIS	1	0.770	0.867	50.837	5.964	5.964	0.000	0.000	0.000	0.000
170	B	235	MET	0	0.065	0.042	52.010	-0.048	-0.048	0.000	0.000	0.000	0.000
171	B	236	ASP	-1	-0.959	-0.964	48.720	-6.283	-6.283	0.000	0.000	0.000	0.000
172	B	237	ILE	0	-0.022	-0.013	49.898	0.029	0.029	0.000	0.000	0.000	0.000
173	B	238	PRO	0	-0.040	-0.022	53.444	0.084	0.084	0.000	0.000	0.000	0.000
174	B	239	LEU	0	0.030	0.025	56.916	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	240	ASP	-1	-0.859	-0.918	59.757	-4.969	-4.969	0.000	0.000	0.000	0.000
176	B	241	SER	0	-0.041	-0.045	62.539	0.027	0.027	0.000	0.000	0.000	0.000
177	B	242	LYS	1	0.971	0.997	64.183	4.643	4.643	0.000	0.000	0.000	0.000
178	B	243	THR	0	0.048	0.033	60.710	-0.053	-0.053	0.000	0.000	0.000	0.000
179	B	244	PHE	0	-0.027	-0.001	63.836	0.042	0.042	0.000	0.000	0.000	0.000
180	B	245	LEU	0	-0.006	0.003	61.822	-0.081	-0.081	0.000	0.000	0.000	0.000
181	B	246	SER	0	0.031	-0.003	63.889	0.067	0.067	0.000	0.000	0.000	0.000
182	B	247	ARG	1	0.874	0.942	63.851	4.637	4.637	0.000	0.000	0.000	0.000
183	B	248	HIS	0	0.050	0.047	64.033	0.044	0.044	0.000	0.000	0.000	0.000
184	B	249	SER	0	-0.075	-0.103	64.761	-0.057	-0.057	0.000	0.000	0.000	0.000
185	B	250	MET	0	0.069	0.014	59.619	-0.023	-0.023	0.000	0.000	0.000	0.000
186	B	251	ASP	-1	-0.816	-0.841	63.495	-4.617	-4.617	0.000	0.000	0.000	0.000
187	B	252	MET	0	0.011	-0.017	63.275	0.017	0.017	0.000	0.000	0.000	0.000
188	B	253	LYS	1	0.930	0.985	65.978	4.444	4.444	0.000	0.000	0.000	0.000
189	B	254	PHE	0	0.072	0.052	68.284	-0.081	-0.081	0.000	0.000	0.000	0.000
190	B	255	THR	0	-0.066	-0.046	67.730	0.033	0.033	0.000	0.000	0.000	0.000
191	B	256	TYR	0	-0.023	-0.032	67.020	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	257	CYS	0	0.013	0.014	68.597	-0.063	-0.063	0.000	0.000	0.000	0.000
193	B	258	ASP	-1	-0.827	-0.911	67.522	-4.559	-4.559	0.000	0.000	0.000	0.000
194	B	259	ASP	-1	-0.842	-0.943	69.821	-4.221	-4.221	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.862	0.931	63.820	4.750	4.750	0.000	0.000	0.000	0.000
196	B	261	ILE	0	-0.054	-0.020	69.749	0.009	0.009	0.000	0.000	0.000	0.000
197	B	262	LEU	0	0.013	0.021	71.520	0.033	0.033	0.000	0.000	0.000	0.000
198	B	263	GLU	-1	-0.939	-0.973	72.686	-4.240	-4.240	0.000	0.000	0.000	0.000
199	B	264	LEU	0	-0.084	-0.035	67.806	0.004	0.004	0.000	0.000	0.000	0.000
200	B	265	ILE	0	-0.038	-0.019	69.417	0.003	0.003	0.000	0.000	0.000	0.000
201	B	266	GLY	0	0.051	0.020	73.669	0.047	0.047	0.000	0.000	0.000	0.000
202	B	267	TYR	0	-0.141	-0.137	74.139	0.072	0.072	0.000	0.000	0.000	0.000
203	B	268	HIS	0	0.037	0.004	75.901	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	269	PRO	0	0.055	0.037	73.583	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	270	GLU	-1	-0.899	-0.963	75.043	-4.055	-4.055	0.000	0.000	0.000	0.000
206	B	271	GLU	-1	-0.807	-0.872	77.895	-3.889	-3.889	0.000	0.000	0.000	0.000
207	B	272	LEU	0	0.016	-0.013	71.832	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	273	LEU	0	-0.058	-0.018	73.040	-0.057	-0.057	0.000	0.000	0.000	0.000
209	B	274	GLY	0	-0.070	-0.038	73.087	0.047	0.047	0.000	0.000	0.000	0.000
210	B	275	ARG	1	0.849	0.934	73.961	4.061	4.061	0.000	0.000	0.000	0.000
211	B	276	SER	0	-0.036	-0.023	70.828	-0.101	-0.101	0.000	0.000	0.000	0.000
212	B	277	ALA	0	0.074	0.030	67.233	0.039	0.039	0.000	0.000	0.000	0.000
213	B	278	TYR	0	-0.050	-0.090	64.244	0.000	0.000	0.000	0.000	0.000	0.000
214	B	279	GLU	-1	-0.969	-0.973	69.800	-4.106	-4.106	0.000	0.000	0.000	0.000
215	B	280	PHE	0	0.019	0.019	71.269	0.050	0.050	0.000	0.000	0.000	0.000
216	B	281	TYR	0	-0.012	0.020	65.382	-0.044	-0.044	0.000	0.000	0.000	0.000
217	B	282	HIS	0	0.074	0.044	69.894	0.028	0.028	0.000	0.000	0.000	0.000
218	B	283	ALA	0	0.044	0.004	69.804	-0.051	-0.051	0.000	0.000	0.000	0.000
219	B	284	LEU	0	-0.113	-0.063	68.683	-0.031	-0.031	0.000	0.000	0.000	0.000
220	B	285	ASP	-1	-0.733	-0.832	65.636	-4.680	-4.680	0.000	0.000	0.000	0.000
221	B	286	SER	0	0.006	-0.006	65.192	-0.076	-0.076	0.000	0.000	0.000	0.000
222	B	287	GLU	-1	-0.901	-0.941	63.332	-4.796	-4.796	0.000	0.000	0.000	0.000
223	B	288	ASN	0	0.015	0.050	60.922	-0.011	-0.011	0.000	0.000	0.000	0.000
224	B	289	MET	0	0.026	0.023	60.536	-0.128	-0.128	0.000	0.000	0.000	0.000
225	B	290	THR	0	-0.078	-0.084	61.502	-0.070	-0.070	0.000	0.000	0.000	0.000
226	B	291	LYS	1	0.984	0.992	57.323	5.111	5.111	0.000	0.000	0.000	0.000
227	B	292	SER	0	0.044	0.014	57.115	-0.123	-0.123	0.000	0.000	0.000	0.000
228	B	293	HIS	0	-0.010	0.040	57.474	-0.047	-0.047	0.000	0.000	0.000	0.000
229	B	294	GLN	0	0.021	-0.004	57.492	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	295	ASN	0	0.047	0.034	52.842	-0.147	-0.147	0.000	0.000	0.000	0.000
231	B	296	LEU	0	-0.037	0.021	53.781	-0.095	-0.095	0.000	0.000	0.000	0.000
232	B	297	CYS	0	-0.074	-0.047	54.990	-0.050	-0.050	0.000	0.000	0.000	0.000
233	B	298	THR	0	-0.061	-0.037	51.708	-0.047	-0.047	0.000	0.000	0.000	0.000
234	B	299	LYS	1	0.781	0.883	48.619	6.015	6.015	0.000	0.000	0.000	0.000
235	B	300	GLY	0	-0.006	0.001	50.273	-0.121	-0.121	0.000	0.000	0.000	0.000
236	B	301	GLN	0	-0.074	-0.083	50.020	-0.037	-0.037	0.000	0.000	0.000	0.000
237	B	302	VAL	0	-0.063	-0.015	52.544	-0.039	-0.039	0.000	0.000	0.000	0.000
238	B	303	VAL	0	0.030	0.019	51.929	0.033	0.033	0.000	0.000	0.000	0.000
239	B	304	SER	0	-0.013	0.000	54.719	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	305	GLY	0	0.058	0.038	56.972	-0.056	-0.056	0.000	0.000	0.000	0.000
241	B	306	GLN	0	0.045	0.012	58.534	-0.027	-0.027	0.000	0.000	0.000	0.000
242	B	307	TYR	0	-0.109	-0.109	61.252	0.057	0.057	0.000	0.000	0.000	0.000
243	B	308	ARG	1	0.843	0.901	64.540	4.534	4.534	0.000	0.000	0.000	0.000
244	B	309	MET	0	-0.018	-0.009	68.201	-0.019	-0.019	0.000	0.000	0.000	0.000
245	B	310	LEU	0	-0.021	-0.016	70.009	0.033	0.033	0.000	0.000	0.000	0.000
246	B	311	ALA	0	0.017	0.058	73.781	-0.020	-0.020	0.000	0.000	0.000	0.000
247	B	312	LYS	1	0.818	0.885	75.403	3.934	3.934	0.000	0.000	0.000	0.000
248	B	313	HIS	0	-0.001	-0.006	78.515	0.023	0.023	0.000	0.000	0.000	0.000
249	B	314	GLY	0	0.045	0.041	79.235	0.041	0.041	0.000	0.000	0.000	0.000
250	B	315	GLY	0	-0.049	-0.041	76.434	-0.042	-0.042	0.000	0.000	0.000	0.000
251	B	316	TYR	0	-0.037	-0.037	70.616	0.017	0.017	0.000	0.000	0.000	0.000
252	B	317	VAL	0	0.025	0.018	68.398	0.011	0.011	0.000	0.000	0.000	0.000
253	B	318	TRP	0	-0.015	-0.001	64.464	-0.053	-0.053	0.000	0.000	0.000	0.000
254	B	319	LEU	0	-0.040	-0.008	63.878	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	320	GLU	-1	-0.881	-0.935	56.094	-5.419	-5.419	0.000	0.000	0.000	0.000
256	B	321	THR	0	0.005	0.045	59.684	0.028	0.028	0.000	0.000	0.000	0.000
257	B	322	GLN	0	0.020	0.022	53.532	-0.052	-0.052	0.000	0.000	0.000	0.000
258	B	323	GLY	0	0.034	0.029	56.356	0.092	0.092	0.000	0.000	0.000	0.000
259	B	324	THR	0	-0.032	-0.021	53.699	-0.171	-0.171	0.000	0.000	0.000	0.000
260	B	325	VAL	0	0.029	0.019	55.303	0.115	0.115	0.000	0.000	0.000	0.000
261	B	326	ILE	0	-0.063	-0.029	55.478	-0.111	-0.111	0.000	0.000	0.000	0.000
262	B	327	TYR	0	0.034	0.012	54.119	0.075	0.075	0.000	0.000	0.000	0.000
263	B	328	ASN	0	-0.004	0.003	56.821	-0.049	-0.049	0.000	0.000	0.000	0.000
264	B	329	PRO	0	-0.001	-0.002	54.751	-0.053	-0.053	0.000	0.000	0.000	0.000
265	B	330	ARG	1	0.929	0.961	55.007	5.099	5.099	0.000	0.000	0.000	0.000
266	B	331	ASN	0	0.015	-0.006	57.332	-0.072	-0.072	0.000	0.000	0.000	0.000
267	B	332	LEU	0	0.020	0.005	52.249	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	333	GLN	0	0.007	0.012	56.088	-0.077	-0.077	0.000	0.000	0.000	0.000
269	B	334	PRO	0	0.018	0.012	57.508	-0.015	-0.015	0.000	0.000	0.000	0.000
270	B	335	GLN	0	-0.059	-0.026	59.065	0.027	0.027	0.000	0.000	0.000	0.000
271	B	336	CYS	0	-0.103	-0.049	60.691	0.105	0.105	0.000	0.000	0.000	0.000
272	B	337	ILE	0	0.038	0.035	59.635	-0.119	-0.119	0.000	0.000	0.000	0.000
273	B	338	MET	0	-0.024	-0.006	59.129	0.106	0.106	0.000	0.000	0.000	0.000
274	B	339	CYS	0	-0.048	-0.033	59.225	-0.124	-0.124	0.000	0.000	0.000	0.000
275	B	340	VAL	0	0.029	0.015	57.565	0.070	0.070	0.000	0.000	0.000	0.000
276	B	341	ASN	0	-0.025	-0.016	59.789	-0.075	-0.075	0.000	0.000	0.000	0.000
277	B	342	TYR	0	0.024	0.002	55.974	0.025	0.025	0.000	0.000	0.000	0.000
278	B	343	VAL	0	0.012	-0.005	61.659	0.007	0.007	0.000	0.000	0.000	0.000
279	B	344	LEU	0	-0.068	-0.045	60.553	-0.010	-0.010	0.000	0.000	0.000	0.000
280	B	345	SER	0	-0.048	-0.025	64.132	-0.014	-0.014	0.000	0.000	0.000	0.000
281	B	346	GLU	-1	-0.906	-0.947	67.634	-4.336	-4.336	0.000	0.000	0.000	0.000
282	B	347	ILE	0	0.002	-0.002	71.199	-0.029	-0.029	0.000	0.000	0.000	0.000
283	B	348	GLU	-1	-0.914	-0.958	69.503	-4.380	-4.380	0.000	0.000	0.000	0.000
284	B	349	LYS	1	0.915	0.947	73.890	4.101	4.101	0.000	0.000	0.000	0.000
285	B	350	ASN	0	0.021	0.016	76.880	0.031	0.031	0.000	0.000	0.000	0.000
286	B	351	ASP	-1	-0.886	-0.935	78.678	-3.837	-3.837	0.000	0.000	0.000	0.000
287	B	352	VAL	0	-0.072	-0.034	78.788	0.038	0.038	0.000	0.000	0.000	0.000
288	B	353	VAL	0	0.057	0.035	79.683	-0.038	-0.038	0.000	0.000	0.000	0.000
289	B	354	PHE	0	-0.096	-0.056	76.400	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	355	SER	0	0.004	-0.011	77.738	0.007	0.007	0.000	0.000	0.000	0.000
291	B	356	MET	0	0.045	0.005	79.860	0.032	0.032	0.000	0.000	0.000	0.000
292	B	357	ASP	-1	-0.836	-0.852	78.775	-3.931	-3.931	0.000	0.000	0.000	0.000
293	B	358	GLN	0	0.021	0.035	77.404	0.057	0.057	0.000	0.000	0.000	0.000
294	B	359	THR	0	-0.151	-0.119	81.602	0.032	0.032	0.000	0.000	0.000	0.000
295	B	360	GLU	-1	-0.977	-0.972	83.869	-3.585	-3.585	0.000	0.000	0.000	0.000

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