FMO DATABASE

FMODB ID: JQK79

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:

Apendix: None

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4150278.109823
FMO2-HF: Nuclear repulsion	4026883.373827
FMO2-HF: Total energy	-123394.735996
FMO2-MP2: Total energy	-123740.455061

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.
-56.339	-49.495	6.232	-5.733	-7.342	-0.019

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 : 0.994 / q_NPA : 0.996

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	0.002	0.001	2.251	2.194	5.243	0.660	-1.447	-2.262	0.001
4	B	29	LYS	1	0.843	0.907	1.694	34.107	33.744	5.255	-2.069	-2.823	0.002
5	B	30	GLU	-1	-0.878	-0.938	2.739	-45.615	-41.584	0.318	-2.211	-2.138	-0.022
6	B	31	THR	0	-0.053	-0.057	5.129	4.925	5.052	-0.001	-0.006	-0.119	0.000
7	B	32	GLU	-1	-0.867	-0.893	6.879	-26.870	-26.870	0.000	0.000	0.000	0.000
8	B	33	VAL	0	0.097	0.043	7.083	1.616	1.616	0.000	0.000	0.000	0.000
9	B	34	PHE	0	-0.040	-0.036	8.672	1.642	1.642	0.000	0.000	0.000	0.000
10	B	35	TYR	0	0.008	0.019	11.183	1.281	1.281	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.896	-0.953	10.203	-20.368	-20.368	0.000	0.000	0.000	0.000
12	B	37	LEU	0	-0.040	-0.026	13.190	1.021	1.021	0.000	0.000	0.000	0.000
13	B	38	ALA	0	-0.006	-0.020	14.959	0.933	0.933	0.000	0.000	0.000	0.000
14	B	39	HIS	0	-0.087	-0.061	16.940	1.083	1.083	0.000	0.000	0.000	0.000
15	B	40	GLU	-1	-0.880	-0.910	17.878	-12.690	-12.690	0.000	0.000	0.000	0.000
16	B	41	LEU	0	-0.076	-0.016	18.836	0.445	0.445	0.000	0.000	0.000	0.000
17	B	42	PRO	0	-0.022	0.004	21.093	0.156	0.156	0.000	0.000	0.000	0.000
18	B	43	LEU	0	-0.010	-0.025	22.163	0.292	0.292	0.000	0.000	0.000	0.000
19	B	44	PRO	0	0.016	0.022	24.075	-0.190	-0.190	0.000	0.000	0.000	0.000
20	B	45	HIS	0	0.117	0.079	21.505	-0.476	-0.476	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.048	-0.020	22.070	-0.533	-0.533	0.000	0.000	0.000	0.000
22	B	47	VAL	0	0.052	0.025	23.096	-0.339	-0.339	0.000	0.000	0.000	0.000
23	B	48	SER	0	0.016	-0.009	19.638	-0.471	-0.471	0.000	0.000	0.000	0.000
24	B	49	SER	0	-0.024	-0.046	18.446	-0.872	-0.872	0.000	0.000	0.000	0.000
25	B	50	HIS	0	-0.110	-0.057	18.280	-0.541	-0.541	0.000	0.000	0.000	0.000
26	B	51	LEU	0	-0.066	-0.004	17.888	0.035	0.035	0.000	0.000	0.000	0.000
27	B	52	ASP	-1	-0.772	-0.865	16.384	-15.851	-15.851	0.000	0.000	0.000	0.000
28	B	53	LYS	1	0.897	0.939	8.668	25.875	25.875	0.000	0.000	0.000	0.000
29	B	54	ALA	0	0.002	0.004	14.698	0.160	0.160	0.000	0.000	0.000	0.000
30	B	55	SER	0	0.009	-0.026	17.213	0.795	0.795	0.000	0.000	0.000	0.000
31	B	56	ILE	0	0.001	0.023	14.461	0.399	0.399	0.000	0.000	0.000	0.000
32	B	57	MET	0	-0.034	-0.012	13.491	0.330	0.330	0.000	0.000	0.000	0.000
33	B	58	ARG	1	0.855	0.909	17.517	12.249	12.249	0.000	0.000	0.000	0.000
34	B	59	LEU	0	0.019	0.015	20.737	0.576	0.576	0.000	0.000	0.000	0.000
35	B	60	ALA	0	0.039	0.023	18.511	0.428	0.428	0.000	0.000	0.000	0.000
36	B	61	ILE	0	-0.025	-0.024	18.440	0.464	0.464	0.000	0.000	0.000	0.000
37	B	62	SER	0	0.004	-0.005	21.640	0.493	0.493	0.000	0.000	0.000	0.000
38	B	63	PHE	0	0.027	0.042	22.823	0.479	0.479	0.000	0.000	0.000	0.000
39	B	64	LEU	0	0.002	0.000	20.661	0.331	0.331	0.000	0.000	0.000	0.000
40	B	65	ARG	1	0.839	0.913	25.011	10.525	10.525	0.000	0.000	0.000	0.000
41	B	66	THR	0	0.017	-0.014	27.190	0.405	0.405	0.000	0.000	0.000	0.000
42	B	67	HIS	0	-0.013	-0.004	27.743	0.327	0.327	0.000	0.000	0.000	0.000
43	B	68	LYS	1	0.928	0.967	28.794	9.294	9.294	0.000	0.000	0.000	0.000
44	B	69	LEU	0	0.001	0.001	30.669	0.240	0.240	0.000	0.000	0.000	0.000
45	B	70	LEU	0	0.058	0.016	33.206	0.263	0.263	0.000	0.000	0.000	0.000
46	B	71	SER	0	0.023	0.024	32.729	0.222	0.222	0.000	0.000	0.000	0.000
47	B	72	SER	0	-0.063	-0.025	35.479	0.227	0.227	0.000	0.000	0.000	0.000
48	B	73	VAL	0	-0.048	-0.029	37.467	0.203	0.203	0.000	0.000	0.000	0.000
49	B	74	CYS	0	-0.057	-0.031	37.901	0.157	0.157	0.000	0.000	0.000	0.000
50	B	75	SER	0	-0.030	0.005	38.535	0.168	0.168	0.000	0.000	0.000	0.000
51	B	87	MET	0	0.005	-0.017	38.611	-0.029	-0.029	0.000	0.000	0.000	0.000
52	B	88	ASP	-1	-0.819	-0.904	34.976	-7.923	-7.923	0.000	0.000	0.000	0.000
53	B	89	ASN	0	-0.039	-0.027	37.139	0.128	0.128	0.000	0.000	0.000	0.000
54	B	90	LEU	0	-0.032	-0.009	38.374	0.095	0.095	0.000	0.000	0.000	0.000
55	B	91	TYR	0	0.079	0.044	39.774	0.124	0.124	0.000	0.000	0.000	0.000
56	B	92	LEU	0	-0.021	-0.024	34.666	0.059	0.059	0.000	0.000	0.000	0.000
57	B	93	LYS	1	0.876	0.939	39.394	7.157	7.157	0.000	0.000	0.000	0.000
58	B	94	ALA	0	-0.038	-0.018	42.071	0.107	0.107	0.000	0.000	0.000	0.000
59	B	95	LEU	0	-0.034	0.000	39.979	0.106	0.106	0.000	0.000	0.000	0.000
60	B	96	GLU	-1	-0.805	-0.894	43.688	-6.591	-6.591	0.000	0.000	0.000	0.000
61	B	97	GLY	0	0.045	-0.004	42.493	0.051	0.051	0.000	0.000	0.000	0.000
62	B	98	PHE	0	-0.052	-0.026	36.803	-0.133	-0.133	0.000	0.000	0.000	0.000
63	B	99	ILE	0	0.036	0.008	36.928	0.099	0.099	0.000	0.000	0.000	0.000
64	B	100	ALA	0	0.004	-0.003	35.274	-0.284	-0.284	0.000	0.000	0.000	0.000
65	B	101	VAL	0	-0.010	-0.010	33.041	0.194	0.194	0.000	0.000	0.000	0.000
66	B	102	VAL	0	-0.048	-0.023	33.535	-0.265	-0.265	0.000	0.000	0.000	0.000
67	B	103	THR	0	0.025	-0.003	31.247	0.196	0.196	0.000	0.000	0.000	0.000
68	B	104	GLN	0	0.055	0.018	33.729	0.147	0.147	0.000	0.000	0.000	0.000
69	B	105	ASP	-1	-0.874	-0.929	32.786	-8.441	-8.441	0.000	0.000	0.000	0.000
70	B	106	GLY	0	0.017	0.003	34.611	-0.042	-0.042	0.000	0.000	0.000	0.000
71	B	107	ASP	-1	-0.849	-0.910	28.028	-9.940	-9.940	0.000	0.000	0.000	0.000
72	B	108	MET	0	-0.007	0.014	30.536	0.333	0.333	0.000	0.000	0.000	0.000
73	B	109	ILE	0	-0.027	-0.010	28.208	-0.340	-0.340	0.000	0.000	0.000	0.000
74	B	110	PHE	0	0.009	-0.010	28.631	-0.239	-0.239	0.000	0.000	0.000	0.000
75	B	111	LEU	0	0.023	0.006	30.718	0.265	0.265	0.000	0.000	0.000	0.000
76	B	112	SER	0	0.014	0.023	31.612	-0.199	-0.199	0.000	0.000	0.000	0.000
77	B	113	GLU	-1	-0.903	-0.971	31.563	-8.626	-8.626	0.000	0.000	0.000	0.000
78	B	114	ASN	0	0.016	0.014	32.885	-0.199	-0.199	0.000	0.000	0.000	0.000
79	B	115	ILE	0	0.031	0.020	33.344	0.176	0.176	0.000	0.000	0.000	0.000
80	B	116	SER	0	0.013	0.030	33.279	0.231	0.231	0.000	0.000	0.000	0.000
81	B	117	LYS	1	0.818	0.931	35.333	7.065	7.065	0.000	0.000	0.000	0.000
82	B	118	PHE	0	-0.007	-0.005	38.584	0.178	0.178	0.000	0.000	0.000	0.000
83	B	119	MET	0	0.036	-0.012	36.813	0.221	0.221	0.000	0.000	0.000	0.000
84	B	120	GLY	0	-0.029	0.014	36.722	-0.043	-0.043	0.000	0.000	0.000	0.000
85	B	121	LEU	0	-0.053	-0.036	32.486	-0.221	-0.221	0.000	0.000	0.000	0.000
86	B	122	THR	0	0.003	-0.047	29.081	0.051	0.051	0.000	0.000	0.000	0.000
87	B	123	GLN	0	0.012	-0.001	27.815	-0.320	-0.320	0.000	0.000	0.000	0.000
88	B	124	VAL	0	0.028	0.020	23.630	-0.122	-0.122	0.000	0.000	0.000	0.000
89	B	125	GLU	-1	-0.865	-0.897	25.493	-10.059	-10.059	0.000	0.000	0.000	0.000
90	B	126	LEU	0	-0.030	-0.011	27.524	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	127	THR	0	0.000	-0.018	25.283	0.098	0.098	0.000	0.000	0.000	0.000
92	B	128	GLY	0	-0.041	-0.007	25.253	-0.441	-0.441	0.000	0.000	0.000	0.000
93	B	129	HIS	0	-0.032	0.005	24.318	-0.120	-0.120	0.000	0.000	0.000	0.000
94	B	130	SER	0	0.059	0.029	28.311	0.288	0.288	0.000	0.000	0.000	0.000
95	B	131	ILE	0	0.083	0.013	31.614	0.027	0.027	0.000	0.000	0.000	0.000
96	B	132	PHE	0	-0.045	-0.011	34.749	0.124	0.124	0.000	0.000	0.000	0.000
97	B	133	ASP	-1	-0.916	-0.954	30.982	-8.955	-8.955	0.000	0.000	0.000	0.000
98	B	134	PHE	0	-0.090	-0.073	30.285	-0.061	-0.061	0.000	0.000	0.000	0.000
99	B	135	THR	0	0.030	0.009	36.090	0.169	0.169	0.000	0.000	0.000	0.000
100	B	136	HIS	0	0.039	0.022	39.580	-0.097	-0.097	0.000	0.000	0.000	0.000
101	B	137	PRO	0	0.058	0.022	40.861	0.073	0.073	0.000	0.000	0.000	0.000
102	B	138	CYS	0	-0.067	-0.036	42.840	0.068	0.068	0.000	0.000	0.000	0.000
103	B	139	ASP	-1	-0.726	-0.847	43.851	-6.349	-6.349	0.000	0.000	0.000	0.000
104	B	140	HIS	0	-0.056	-0.012	38.544	0.012	0.012	0.000	0.000	0.000	0.000
105	B	141	GLU	-1	-0.953	-0.969	42.338	-6.242	-6.242	0.000	0.000	0.000	0.000
106	B	142	GLU	-1	-0.767	-0.879	44.815	-6.164	-6.164	0.000	0.000	0.000	0.000
107	B	143	ILE	0	0.010	0.006	39.583	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	144	ARG	1	0.930	0.968	37.848	7.300	7.300	0.000	0.000	0.000	0.000
109	B	145	GLU	-1	-0.893	-0.944	42.007	-6.431	-6.431	0.000	0.000	0.000	0.000
110	B	146	ASN	0	-0.068	-0.043	43.996	0.144	0.144	0.000	0.000	0.000	0.000
111	B	147	LEU	0	-0.069	-0.015	37.674	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	148	THR	0	-0.037	-0.014	40.907	-0.137	-0.137	0.000	0.000	0.000	0.000
113	B	149	LEU	0	-0.015	-0.006	42.966	0.147	0.147	0.000	0.000	0.000	0.000
114	B	162	VAL	0	-0.015	-0.027	48.447	0.009	0.009	0.000	0.000	0.000	0.000
115	B	163	SER	0	-0.012	0.000	49.170	-0.076	-0.076	0.000	0.000	0.000	0.000
116	B	164	THR	0	0.036	0.011	45.634	-0.044	-0.044	0.000	0.000	0.000	0.000
117	B	165	GLU	-1	-0.855	-0.877	45.978	-6.208	-6.208	0.000	0.000	0.000	0.000
118	B	166	ARG	1	0.793	0.887	44.434	6.339	6.339	0.000	0.000	0.000	0.000
119	B	167	ASP	-1	-0.833	-0.920	47.265	-5.943	-5.943	0.000	0.000	0.000	0.000
120	B	168	PHE	0	-0.016	0.002	42.481	0.037	0.037	0.000	0.000	0.000	0.000
121	B	169	PHE	0	0.085	0.049	47.338	-0.088	-0.088	0.000	0.000	0.000	0.000
122	B	170	MET	0	-0.020	-0.015	40.285	-0.077	-0.077	0.000	0.000	0.000	0.000
123	B	171	ARG	1	0.805	0.899	44.227	6.267	6.267	0.000	0.000	0.000	0.000
124	B	172	MET	0	0.022	0.000	35.564	-0.096	-0.096	0.000	0.000	0.000	0.000
125	B	173	LYS	1	0.854	0.927	34.602	8.428	8.428	0.000	0.000	0.000	0.000
126	B	174	CYS	0	-0.011	0.066	38.411	-0.064	-0.064	0.000	0.000	0.000	0.000
127	B	175	THR	0	-0.023	-0.037	35.294	0.132	0.132	0.000	0.000	0.000	0.000
128	B	176	VAL	0	0.058	0.013	37.874	-0.157	-0.157	0.000	0.000	0.000	0.000
129	B	177	THR	0	-0.117	-0.058	40.124	0.194	0.194	0.000	0.000	0.000	0.000
130	B	178	ASN	0	0.038	-0.005	43.459	0.052	0.052	0.000	0.000	0.000	0.000
131	B	179	ARG	1	0.980	0.980	46.640	6.328	6.328	0.000	0.000	0.000	0.000
132	B	180	GLY	0	0.028	0.018	42.687	0.023	0.023	0.000	0.000	0.000	0.000
133	B	181	ARG	1	0.963	0.989	40.518	6.794	6.794	0.000	0.000	0.000	0.000
134	B	182	THR	0	0.070	0.057	35.071	0.053	0.053	0.000	0.000	0.000	0.000
135	B	183	VAL	0	-0.034	0.002	37.814	0.068	0.068	0.000	0.000	0.000	0.000
136	B	184	ASN	0	0.060	0.031	34.441	-0.072	-0.072	0.000	0.000	0.000	0.000
137	B	185	LEU	0	0.082	0.033	31.704	0.217	0.217	0.000	0.000	0.000	0.000
138	B	186	LYS	1	0.920	0.957	35.122	8.421	8.421	0.000	0.000	0.000	0.000
139	B	187	SER	0	-0.090	-0.046	37.466	0.225	0.225	0.000	0.000	0.000	0.000
140	B	188	ALA	0	0.020	0.016	38.124	0.036	0.036	0.000	0.000	0.000	0.000
141	B	189	THR	0	-0.036	-0.009	40.164	0.185	0.185	0.000	0.000	0.000	0.000
142	B	190	TRP	0	0.016	-0.006	40.293	-0.151	-0.151	0.000	0.000	0.000	0.000
143	B	191	LYS	1	0.845	0.897	42.676	7.139	7.139	0.000	0.000	0.000	0.000
144	B	192	VAL	0	-0.005	0.010	43.952	-0.119	-0.119	0.000	0.000	0.000	0.000
145	B	193	LEU	0	-0.038	-0.026	40.620	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	194	HIS	0	0.018	-0.019	45.109	0.011	0.011	0.000	0.000	0.000	0.000
147	B	195	CYS	0	-0.058	0.000	43.396	-0.167	-0.167	0.000	0.000	0.000	0.000
148	B	196	THR	0	0.090	0.060	45.095	0.088	0.088	0.000	0.000	0.000	0.000
149	B	197	GLY	0	0.024	0.000	43.645	-0.160	-0.160	0.000	0.000	0.000	0.000
150	B	198	GLN	0	-0.068	-0.044	43.135	0.023	0.023	0.000	0.000	0.000	0.000
151	B	199	VAL	0	-0.046	-0.014	41.069	-0.199	-0.199	0.000	0.000	0.000	0.000
152	B	200	ARG	1	0.929	0.955	40.084	7.097	7.097	0.000	0.000	0.000	0.000
153	B	201	VAL	0	0.014	0.019	37.333	-0.235	-0.235	0.000	0.000	0.000	0.000
154	B	219	LEU	0	-0.097	-0.054	31.353	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	220	SER	0	0.028	0.011	35.722	0.119	0.119	0.000	0.000	0.000	0.000
156	B	221	CYS	0	-0.055	-0.038	34.695	-0.351	-0.351	0.000	0.000	0.000	0.000
157	B	222	LEU	0	0.020	0.029	37.106	0.213	0.213	0.000	0.000	0.000	0.000
158	B	223	ILE	0	-0.045	-0.023	37.603	-0.228	-0.228	0.000	0.000	0.000	0.000
159	B	224	ILE	0	0.028	0.007	39.287	0.191	0.191	0.000	0.000	0.000	0.000
160	B	225	MET	0	-0.013	-0.008	40.025	-0.227	-0.227	0.000	0.000	0.000	0.000
161	B	226	CYS	0	-0.063	-0.050	40.599	0.094	0.094	0.000	0.000	0.000	0.000
162	B	227	GLU	-1	-0.847	-0.926	42.446	-6.436	-6.436	0.000	0.000	0.000	0.000
163	B	228	PRO	0	-0.056	-0.016	43.780	0.041	0.041	0.000	0.000	0.000	0.000
164	B	229	ILE	0	0.062	0.035	46.059	0.083	0.083	0.000	0.000	0.000	0.000
165	B	230	GLN	0	-0.027	-0.025	49.782	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	231	HIS	0	0.039	0.028	50.817	0.125	0.125	0.000	0.000	0.000	0.000
167	B	232	PRO	0	0.101	0.043	52.537	0.005	0.005	0.000	0.000	0.000	0.000
168	B	233	SER	0	-0.088	-0.061	54.486	0.038	0.038	0.000	0.000	0.000	0.000
169	B	234	HIS	1	0.762	0.860	50.587	5.942	5.942	0.000	0.000	0.000	0.000
170	B	235	MET	0	0.053	0.036	52.125	-0.052	-0.052	0.000	0.000	0.000	0.000
171	B	236	ASP	-1	-0.906	-0.925	48.822	-6.242	-6.242	0.000	0.000	0.000	0.000
172	B	237	ILE	0	-0.018	-0.005	49.709	0.034	0.034	0.000	0.000	0.000	0.000
173	B	238	PRO	0	-0.037	-0.015	53.549	0.080	0.080	0.000	0.000	0.000	0.000
174	B	239	LEU	0	0.014	0.004	57.019	-0.012	-0.012	0.000	0.000	0.000	0.000
175	B	240	ASP	-1	-0.819	-0.905	59.864	-4.874	-4.874	0.000	0.000	0.000	0.000
176	B	241	SER	0	-0.014	-0.021	62.645	0.019	0.019	0.000	0.000	0.000	0.000
177	B	242	LYS	1	0.849	0.930	64.427	4.556	4.556	0.000	0.000	0.000	0.000
178	B	243	THR	0	0.002	-0.001	60.762	-0.056	-0.056	0.000	0.000	0.000	0.000
179	B	244	PHE	0	-0.021	-0.002	63.954	0.043	0.043	0.000	0.000	0.000	0.000
180	B	245	LEU	0	-0.016	-0.020	61.534	-0.084	-0.084	0.000	0.000	0.000	0.000
181	B	246	SER	0	0.039	0.007	64.016	0.071	0.071	0.000	0.000	0.000	0.000
182	B	247	ARG	1	0.878	0.931	63.969	4.623	4.623	0.000	0.000	0.000	0.000
183	B	248	HIS	0	0.039	0.019	64.041	0.046	0.046	0.000	0.000	0.000	0.000
184	B	249	SER	0	-0.026	-0.048	64.740	-0.060	-0.060	0.000	0.000	0.000	0.000
185	B	250	MET	0	0.050	0.007	59.255	-0.027	-0.027	0.000	0.000	0.000	0.000
186	B	251	ASP	-1	-0.848	-0.875	63.335	-4.577	-4.577	0.000	0.000	0.000	0.000
187	B	252	MET	0	0.020	-0.006	62.882	0.016	0.016	0.000	0.000	0.000	0.000
188	B	253	LYS	1	0.906	0.964	65.892	4.411	4.411	0.000	0.000	0.000	0.000
189	B	254	PHE	0	0.048	0.043	68.156	-0.081	-0.081	0.000	0.000	0.000	0.000
190	B	255	THR	0	-0.086	-0.034	67.739	0.026	0.026	0.000	0.000	0.000	0.000
191	B	256	TYR	0	-0.014	-0.024	67.176	-0.007	-0.007	0.000	0.000	0.000	0.000
192	B	257	CYS	0	0.023	0.017	68.711	-0.068	-0.068	0.000	0.000	0.000	0.000
193	B	258	ASP	-1	-0.801	-0.893	67.810	-4.560	-4.560	0.000	0.000	0.000	0.000
194	B	259	ASP	-1	-0.869	-0.949	69.942	-4.243	-4.243	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.892	0.966	63.967	4.737	4.737	0.000	0.000	0.000	0.000
196	B	261	ILE	0	-0.026	-0.014	69.869	0.008	0.008	0.000	0.000	0.000	0.000
197	B	262	LEU	0	0.012	0.023	71.642	0.031	0.031	0.000	0.000	0.000	0.000
198	B	263	GLU	-1	-0.945	-0.977	72.980	-4.207	-4.207	0.000	0.000	0.000	0.000
199	B	264	LEU	0	-0.095	-0.042	67.936	0.007	0.007	0.000	0.000	0.000	0.000
200	B	265	ILE	0	-0.054	-0.035	69.339	0.001	0.001	0.000	0.000	0.000	0.000
201	B	266	GLY	0	0.039	0.020	73.793	0.047	0.047	0.000	0.000	0.000	0.000
202	B	267	TYR	0	-0.088	-0.065	74.117	0.069	0.069	0.000	0.000	0.000	0.000
203	B	268	HIS	0	0.000	-0.010	76.025	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	269	PRO	0	0.059	0.035	73.641	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	270	GLU	-1	-0.914	-0.958	75.170	-4.060	-4.060	0.000	0.000	0.000	0.000
206	B	271	GLU	-1	-0.828	-0.906	78.018	-3.888	-3.888	0.000	0.000	0.000	0.000
207	B	272	LEU	0	-0.011	-0.011	72.078	-0.010	-0.010	0.000	0.000	0.000	0.000
208	B	273	LEU	0	-0.048	-0.017	72.911	-0.058	-0.058	0.000	0.000	0.000	0.000
209	B	274	GLY	0	-0.076	-0.043	73.085	0.046	0.046	0.000	0.000	0.000	0.000
210	B	275	ARG	1	0.800	0.885	73.960	4.052	4.052	0.000	0.000	0.000	0.000
211	B	276	SER	0	-0.037	-0.020	70.735	-0.101	-0.101	0.000	0.000	0.000	0.000
212	B	277	ALA	0	0.069	0.024	67.151	0.037	0.037	0.000	0.000	0.000	0.000
213	B	278	TYR	0	-0.026	-0.056	63.949	0.000	0.000	0.000	0.000	0.000	0.000
214	B	279	GLU	-1	-0.930	-0.946	69.689	-4.120	-4.120	0.000	0.000	0.000	0.000
215	B	280	PHE	0	0.033	0.021	71.200	0.048	0.048	0.000	0.000	0.000	0.000
216	B	281	TYR	0	-0.018	0.016	65.047	-0.040	-0.040	0.000	0.000	0.000	0.000
217	B	282	HIS	0	0.072	0.044	69.892	0.025	0.025	0.000	0.000	0.000	0.000
218	B	283	ALA	0	0.039	0.004	69.709	-0.055	-0.055	0.000	0.000	0.000	0.000
219	B	284	LEU	0	-0.099	-0.053	68.675	-0.036	-0.036	0.000	0.000	0.000	0.000
220	B	285	ASP	-1	-0.720	-0.826	65.510	-4.662	-4.662	0.000	0.000	0.000	0.000
221	B	286	SER	0	-0.010	-0.011	65.052	-0.055	-0.055	0.000	0.000	0.000	0.000
222	B	287	GLU	-1	-0.860	-0.917	62.827	-4.853	-4.853	0.000	0.000	0.000	0.000
223	B	288	ASN	0	0.016	0.005	60.980	-0.025	-0.025	0.000	0.000	0.000	0.000
224	B	289	MET	0	0.035	0.038	60.372	-0.128	-0.128	0.000	0.000	0.000	0.000
225	B	290	THR	0	-0.046	-0.023	61.353	-0.066	-0.066	0.000	0.000	0.000	0.000
226	B	291	LYS	1	0.896	0.941	57.217	4.975	4.975	0.000	0.000	0.000	0.000
227	B	292	SER	0	0.055	0.018	56.986	-0.121	-0.121	0.000	0.000	0.000	0.000
228	B	293	HIS	0	0.001	0.016	57.343	-0.051	-0.051	0.000	0.000	0.000	0.000
229	B	294	GLN	0	0.040	0.013	57.339	-0.053	-0.053	0.000	0.000	0.000	0.000
230	B	295	ASN	0	-0.002	0.002	52.311	-0.187	-0.187	0.000	0.000	0.000	0.000
231	B	296	LEU	0	-0.017	0.029	53.608	-0.094	-0.094	0.000	0.000	0.000	0.000
232	B	297	CYS	0	-0.083	-0.052	54.857	-0.039	-0.039	0.000	0.000	0.000	0.000
233	B	298	THR	0	-0.065	-0.037	51.548	-0.050	-0.050	0.000	0.000	0.000	0.000
234	B	299	LYS	1	0.746	0.841	48.287	6.022	6.022	0.000	0.000	0.000	0.000
235	B	300	GLY	0	0.000	0.003	50.140	-0.119	-0.119	0.000	0.000	0.000	0.000
236	B	301	GLN	0	-0.083	-0.071	49.722	-0.038	-0.038	0.000	0.000	0.000	0.000
237	B	302	VAL	0	-0.050	-0.012	52.469	-0.038	-0.038	0.000	0.000	0.000	0.000
238	B	303	VAL	0	0.021	0.016	52.123	0.034	0.034	0.000	0.000	0.000	0.000
239	B	304	SER	0	-0.021	-0.004	54.740	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	305	GLY	0	0.054	0.032	56.998	-0.057	-0.057	0.000	0.000	0.000	0.000
241	B	306	GLN	0	0.040	0.013	58.528	0.000	0.000	0.000	0.000	0.000	0.000
242	B	307	TYR	0	-0.093	-0.064	61.301	0.059	0.059	0.000	0.000	0.000	0.000
243	B	308	ARG	1	0.839	0.900	64.559	4.522	4.522	0.000	0.000	0.000	0.000
244	B	309	MET	0	-0.034	-0.013	68.238	-0.016	-0.016	0.000	0.000	0.000	0.000
245	B	310	LEU	0	-0.035	-0.028	70.059	0.032	0.032	0.000	0.000	0.000	0.000
246	B	311	ALA	0	0.034	0.027	73.827	-0.019	-0.019	0.000	0.000	0.000	0.000
247	B	312	LYS	1	0.869	0.932	75.514	3.900	3.900	0.000	0.000	0.000	0.000
248	B	313	HIS	0	0.020	0.003	78.637	0.021	0.021	0.000	0.000	0.000	0.000
249	B	314	GLY	0	0.033	0.027	79.357	0.042	0.042	0.000	0.000	0.000	0.000
250	B	315	GLY	0	-0.054	-0.038	76.568	-0.041	-0.041	0.000	0.000	0.000	0.000
251	B	316	TYR	0	-0.080	-0.064	70.338	0.023	0.023	0.000	0.000	0.000	0.000
252	B	317	VAL	0	0.025	0.018	68.915	0.010	0.010	0.000	0.000	0.000	0.000
253	B	318	TRP	0	-0.016	-0.014	64.673	-0.055	-0.055	0.000	0.000	0.000	0.000
254	B	319	LEU	0	-0.043	-0.007	64.046	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	320	GLU	-1	-0.890	-0.946	56.150	-5.415	-5.415	0.000	0.000	0.000	0.000
256	B	321	THR	0	-0.013	-0.010	59.766	0.027	0.027	0.000	0.000	0.000	0.000
257	B	322	GLN	0	0.022	0.031	53.631	-0.050	-0.050	0.000	0.000	0.000	0.000
258	B	323	GLY	0	0.045	0.029	56.407	0.091	0.091	0.000	0.000	0.000	0.000
259	B	324	THR	0	-0.037	-0.033	53.859	-0.169	-0.169	0.000	0.000	0.000	0.000
260	B	325	VAL	0	0.020	0.013	55.292	0.113	0.113	0.000	0.000	0.000	0.000
261	B	326	ILE	0	-0.056	-0.026	55.482	-0.113	-0.113	0.000	0.000	0.000	0.000
262	B	327	TYR	0	0.033	0.011	54.397	0.071	0.071	0.000	0.000	0.000	0.000
263	B	328	ASN	0	-0.001	0.001	56.987	-0.047	-0.047	0.000	0.000	0.000	0.000
264	B	329	PRO	0	0.001	0.000	54.950	-0.052	-0.052	0.000	0.000	0.000	0.000
265	B	330	ARG	1	0.928	0.964	55.237	5.095	5.095	0.000	0.000	0.000	0.000
266	B	331	ASN	0	0.009	-0.021	57.554	-0.058	-0.058	0.000	0.000	0.000	0.000
267	B	332	LEU	0	0.007	0.008	52.489	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	333	GLN	0	0.007	0.020	56.312	-0.066	-0.066	0.000	0.000	0.000	0.000
269	B	334	PRO	0	0.033	0.017	57.298	-0.018	-0.018	0.000	0.000	0.000	0.000
270	B	335	GLN	0	-0.071	-0.034	59.003	0.044	0.044	0.000	0.000	0.000	0.000
271	B	336	CYS	0	-0.078	-0.041	60.676	0.098	0.098	0.000	0.000	0.000	0.000
272	B	337	ILE	0	0.036	0.031	59.528	-0.118	-0.118	0.000	0.000	0.000	0.000
273	B	338	MET	0	-0.021	-0.002	59.213	0.105	0.105	0.000	0.000	0.000	0.000
274	B	339	CYS	0	-0.043	-0.032	59.315	-0.124	-0.124	0.000	0.000	0.000	0.000
275	B	340	VAL	0	0.017	0.011	57.760	0.068	0.068	0.000	0.000	0.000	0.000
276	B	341	ASN	0	-0.015	0.009	59.917	-0.084	-0.084	0.000	0.000	0.000	0.000
277	B	342	TYR	0	0.032	-0.007	56.120	0.039	0.039	0.000	0.000	0.000	0.000
278	B	343	VAL	0	0.005	-0.003	61.781	0.009	0.009	0.000	0.000	0.000	0.000
279	B	344	LEU	0	-0.058	-0.036	60.495	-0.008	-0.008	0.000	0.000	0.000	0.000
280	B	345	SER	0	-0.057	-0.043	64.252	-0.010	-0.010	0.000	0.000	0.000	0.000
281	B	346	GLU	-1	-0.824	-0.899	67.753	-4.366	-4.366	0.000	0.000	0.000	0.000
282	B	347	ILE	0	0.016	0.015	71.320	-0.036	-0.036	0.000	0.000	0.000	0.000
283	B	348	GLU	-1	-0.838	-0.905	69.626	-4.362	-4.362	0.000	0.000	0.000	0.000
284	B	349	LYS	1	0.930	0.949	74.014	4.097	4.097	0.000	0.000	0.000	0.000
285	B	350	ASN	0	0.007	0.008	76.989	0.001	0.001	0.000	0.000	0.000	0.000
286	B	351	ASP	-1	-0.908	-0.945	78.803	-3.834	-3.834	0.000	0.000	0.000	0.000
287	B	352	VAL	0	-0.053	-0.019	78.795	0.040	0.040	0.000	0.000	0.000	0.000
288	B	353	VAL	0	0.053	0.040	79.740	-0.038	-0.038	0.000	0.000	0.000	0.000
289	B	354	PHE	0	-0.067	-0.046	76.232	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	355	SER	0	-0.017	-0.036	77.682	0.003	0.003	0.000	0.000	0.000	0.000
291	B	356	MET	0	0.020	-0.008	79.816	0.030	0.030	0.000	0.000	0.000	0.000
292	B	357	ASP	-1	-0.784	-0.846	78.614	-3.932	-3.932	0.000	0.000	0.000	0.000
293	B	358	GLN	0	0.001	0.007	77.342	0.057	0.057	0.000	0.000	0.000	0.000
294	B	359	THR	0	-0.133	-0.069	81.652	0.042	0.042	0.000	0.000	0.000	0.000
295	B	360	GLU	-1	-0.971	-0.968	83.864	-3.602	-3.602	0.000	0.000	0.000	0.000

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