FMO DATABASE

FMODB ID: G6NY1

Calculation Name: 2ZIW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIW

Chain ID: B

ChEMBL ID:

UniProt ID: Q96AY2

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2395396.818767
FMO2-HF: Nuclear repulsion	2303283.431712
FMO2-HF: Total energy	-92113.387056
FMO2-MP2: Total energy	-92379.656173

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:250:LYS)

Summations of interaction energy for fragment #1(B:250:LYS)

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.
-199.095	-199.056	30.595	-12.929	-17.707	-0.135

Interaction energy analysis for fragmet #1(B:250:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.877

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	252	ILE	0	0.004	0.021	3.545	3.817	6.728	-0.016	-1.262	-1.632	-0.001
4	B	253	ILE	0	-0.013	-0.023	5.624	-5.365	-5.365	0.000	0.000	0.000	0.000
5	B	254	VAL	0	0.014	0.005	4.751	-0.800	-0.721	-0.001	-0.001	-0.076	0.000
6	B	255	VAL	0	-0.024	-0.001	7.650	0.361	0.361	0.000	0.000	0.000	0.000
7	B	256	LEU	0	0.029	0.006	8.834	0.004	0.004	0.000	0.000	0.000	0.000
8	B	257	ASP	-1	-0.744	-0.896	12.404	-15.468	-15.468	0.000	0.000	0.000	0.000
9	B	258	PRO	0	-0.004	-0.002	16.102	-0.080	-0.080	0.000	0.000	0.000	0.000
10	B	259	VAL	0	0.023	0.000	18.416	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	260	LEU	0	0.015	0.008	13.160	0.205	0.205	0.000	0.000	0.000	0.000
12	B	261	LEU	0	-0.040	-0.028	12.395	-0.196	-0.196	0.000	0.000	0.000	0.000
13	B	262	GLN	0	-0.084	-0.027	16.273	0.261	0.261	0.000	0.000	0.000	0.000
14	B	263	MET	0	-0.008	0.013	17.196	1.136	1.136	0.000	0.000	0.000	0.000
15	B	264	GLU	-1	-0.932	-0.973	19.244	-13.691	-13.691	0.000	0.000	0.000	0.000
16	B	265	GLY	0	0.034	0.024	17.111	0.072	0.072	0.000	0.000	0.000	0.000
17	B	266	GLY	0	-0.045	-0.016	14.772	-1.595	-1.595	0.000	0.000	0.000	0.000
18	B	267	GLY	0	0.018	0.002	13.803	-1.324	-1.324	0.000	0.000	0.000	0.000
19	B	268	GLN	0	-0.008	-0.015	13.594	-1.152	-1.152	0.000	0.000	0.000	0.000
20	B	269	LEU	0	0.002	0.003	9.312	-1.997	-1.997	0.000	0.000	0.000	0.000
21	B	270	LEU	0	0.039	0.018	9.070	-3.761	-3.761	0.000	0.000	0.000	0.000
22	B	271	GLY	0	0.008	0.005	9.224	-2.095	-2.095	0.000	0.000	0.000	0.000
23	B	272	ALA	0	-0.020	-0.010	7.880	-1.367	-1.367	0.000	0.000	0.000	0.000
24	B	273	LEU	0	0.015	-0.018	4.411	-6.559	-6.460	-0.001	-0.009	-0.089	0.000
25	B	274	GLN	0	0.018	0.006	4.767	-6.116	-6.071	-0.001	-0.005	-0.039	0.000
26	B	275	THR	0	-0.043	0.006	6.749	1.425	1.425	0.000	0.000	0.000	0.000
27	B	276	MET	0	-0.094	-0.023	2.343	-17.899	-22.503	13.599	-4.676	-4.320	-0.061
28	B	277	GLU	-1	-0.785	-0.895	2.493	-48.008	-45.967	0.650	-0.808	-1.884	-0.008
29	B	278	CYS	0	-0.100	-0.027	2.285	-17.689	-22.282	12.738	-4.105	-4.041	-0.047
30	B	279	ARG	1	0.891	0.947	4.098	39.700	39.863	0.002	-0.047	-0.119	0.000
31	B	280	CYS	0	-0.044	-0.019	6.936	1.140	1.140	0.000	0.000	0.000	0.000
32	B	281	VAL	0	0.032	0.036	8.834	2.384	2.384	0.000	0.000	0.000	0.000
33	B	282	ILE	0	0.002	0.004	12.289	-0.593	-0.593	0.000	0.000	0.000	0.000
34	B	283	GLU	-1	-0.870	-0.921	14.725	-18.182	-18.182	0.000	0.000	0.000	0.000
35	B	284	ALA	0	0.009	0.003	17.326	-0.293	-0.293	0.000	0.000	0.000	0.000
36	B	285	GLN	0	-0.002	0.005	15.158	-0.909	-0.909	0.000	0.000	0.000	0.000
37	B	286	ALA	0	-0.023	-0.009	18.823	0.703	0.703	0.000	0.000	0.000	0.000
38	B	287	VAL	0	-0.028	-0.011	19.327	0.860	0.860	0.000	0.000	0.000	0.000
39	B	288	PRO	0	0.032	0.017	19.381	-0.775	-0.775	0.000	0.000	0.000	0.000
40	B	289	CYS	0	-0.041	-0.007	17.450	-0.128	-0.128	0.000	0.000	0.000	0.000
41	B	290	SER	0	0.013	-0.019	15.398	-0.362	-0.362	0.000	0.000	0.000	0.000
42	B	291	VAL	0	-0.030	-0.004	8.905	-0.181	-0.181	0.000	0.000	0.000	0.000
43	B	292	THR	0	0.012	0.003	11.688	-0.127	-0.127	0.000	0.000	0.000	0.000
44	B	293	TRP	0	0.002	-0.027	5.648	-1.013	-1.013	0.000	0.000	0.000	0.000
45	B	294	ARG	1	0.753	0.862	8.745	20.993	20.993	0.000	0.000	0.000	0.000
46	B	307	VAL	0	-0.030	-0.040	7.584	0.797	0.797	0.000	0.000	0.000	0.000
47	B	308	GLU	-1	-0.882	-0.920	8.538	-19.709	-19.709	0.000	0.000	0.000	0.000
48	B	309	GLU	-1	-0.900	-0.960	10.242	-21.148	-21.148	0.000	0.000	0.000	0.000
49	B	310	PRO	0	-0.026	0.000	8.975	1.212	1.212	0.000	0.000	0.000	0.000
50	B	311	THR	0	-0.016	-0.011	12.127	0.467	0.467	0.000	0.000	0.000	0.000
51	B	312	VAL	0	-0.066	-0.038	11.417	-1.145	-1.145	0.000	0.000	0.000	0.000
52	B	313	LEU	0	0.021	0.008	13.702	0.027	0.027	0.000	0.000	0.000	0.000
53	B	314	VAL	0	-0.009	0.024	11.171	1.194	1.194	0.000	0.000	0.000	0.000
54	B	315	LEU	0	-0.022	-0.018	14.021	0.377	0.377	0.000	0.000	0.000	0.000
55	B	316	LEU	0	0.042	0.008	13.937	-0.185	-0.185	0.000	0.000	0.000	0.000
56	B	317	ARG	1	0.901	0.970	17.949	12.661	12.661	0.000	0.000	0.000	0.000
57	B	318	ALA	0	0.074	0.036	21.334	-0.279	-0.279	0.000	0.000	0.000	0.000
58	B	319	GLU	-1	-0.868	-0.918	23.384	-11.237	-11.237	0.000	0.000	0.000	0.000
59	B	349	ASP	-1	-0.833	-0.914	26.310	-10.958	-10.958	0.000	0.000	0.000	0.000
60	B	350	ILE	0	0.022	-0.006	26.205	-0.430	-0.430	0.000	0.000	0.000	0.000
61	B	351	THR	0	-0.001	-0.004	27.385	-0.218	-0.218	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.047	0.031	21.920	-0.162	-0.162	0.000	0.000	0.000	0.000
63	B	353	LYS	1	0.898	0.953	22.633	12.645	12.645	0.000	0.000	0.000	0.000
64	B	354	THR	0	-0.117	-0.084	24.283	0.123	0.123	0.000	0.000	0.000	0.000
65	B	355	ALA	0	-0.016	-0.023	24.312	0.009	0.009	0.000	0.000	0.000	0.000
66	B	356	GLY	0	0.041	0.043	21.133	-0.151	-0.151	0.000	0.000	0.000	0.000
67	B	357	LYS	1	0.887	0.970	21.504	11.619	11.619	0.000	0.000	0.000	0.000
68	B	358	ALA	0	-0.033	-0.043	20.709	-0.162	-0.162	0.000	0.000	0.000	0.000
69	B	359	LEU	0	0.032	0.007	18.437	-0.594	-0.594	0.000	0.000	0.000	0.000
70	B	360	SER	0	-0.005	0.014	18.209	-0.927	-0.927	0.000	0.000	0.000	0.000
71	B	361	LEU	0	0.013	0.010	15.443	-0.876	-0.876	0.000	0.000	0.000	0.000
72	B	362	VAL	0	0.007	-0.003	16.200	-1.101	-1.101	0.000	0.000	0.000	0.000
73	B	363	ILE	0	0.011	0.006	13.759	0.575	0.575	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.057	-0.045	16.546	-0.380	-0.380	0.000	0.000	0.000	0.000
75	B	365	ASP	-1	-0.795	-0.895	14.979	-20.261	-20.261	0.000	0.000	0.000	0.000
76	B	366	GLN	0	-0.048	-0.027	17.164	0.472	0.472	0.000	0.000	0.000	0.000
77	B	367	GLU	-1	-0.676	-0.848	17.442	-17.777	-17.777	0.000	0.000	0.000	0.000
78	B	368	LYS	1	0.780	0.868	20.298	13.319	13.319	0.000	0.000	0.000	0.000
79	B	404	SER	0	0.010	-0.007	35.419	-0.069	-0.069	0.000	0.000	0.000	0.000
80	B	405	ARG	1	0.847	0.917	27.888	10.724	10.724	0.000	0.000	0.000	0.000
81	B	406	VAL	0	0.041	0.007	31.551	-0.274	-0.274	0.000	0.000	0.000	0.000
82	B	407	ASP	-1	-0.859	-0.921	33.208	-9.082	-9.082	0.000	0.000	0.000	0.000
83	B	408	ALA	0	-0.062	-0.034	28.303	-0.204	-0.204	0.000	0.000	0.000	0.000
84	B	409	GLU	-1	-0.818	-0.906	29.035	-10.658	-10.658	0.000	0.000	0.000	0.000
85	B	410	GLU	-1	-0.919	-0.961	30.024	-8.950	-8.950	0.000	0.000	0.000	0.000
86	B	411	ALA	0	0.037	0.032	29.895	-0.049	-0.049	0.000	0.000	0.000	0.000
87	B	412	LEU	0	0.006	0.006	24.218	-0.220	-0.220	0.000	0.000	0.000	0.000
88	B	413	VAL	0	-0.033	-0.028	27.393	-0.206	-0.206	0.000	0.000	0.000	0.000
89	B	414	ASP	-1	-0.908	-0.969	29.607	-9.599	-9.599	0.000	0.000	0.000	0.000
90	B	415	LEU	0	-0.039	-0.013	23.940	-0.070	-0.070	0.000	0.000	0.000	0.000
91	B	416	GLN	0	-0.054	-0.037	25.211	-0.244	-0.244	0.000	0.000	0.000	0.000
92	B	417	LEU	0	-0.070	-0.021	26.635	0.032	0.032	0.000	0.000	0.000	0.000
93	B	418	HIS	0	-0.079	-0.028	29.188	0.510	0.510	0.000	0.000	0.000	0.000
94	B	419	THR	0	-0.111	-0.059	24.180	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	420	GLU	-1	-0.865	-0.925	22.239	-12.886	-12.886	0.000	0.000	0.000	0.000
96	B	421	ALA	0	-0.028	-0.004	20.820	-0.787	-0.787	0.000	0.000	0.000	0.000
97	B	422	GLN	0	-0.016	0.002	17.192	0.329	0.329	0.000	0.000	0.000	0.000
98	B	423	ALA	0	-0.001	-0.018	19.575	-0.147	-0.147	0.000	0.000	0.000	0.000
99	B	424	GLN	0	-0.058	-0.007	14.880	1.138	1.138	0.000	0.000	0.000	0.000
100	B	425	ILE	0	-0.010	-0.020	19.588	0.035	0.035	0.000	0.000	0.000	0.000
101	B	426	VAL	0	-0.016	0.010	16.045	-0.142	-0.142	0.000	0.000	0.000	0.000
102	B	427	GLN	0	-0.022	-0.026	19.348	0.857	0.857	0.000	0.000	0.000	0.000
103	B	428	SER	0	-0.079	-0.062	18.112	0.127	0.127	0.000	0.000	0.000	0.000
104	B	429	TRP	0	0.034	0.052	16.243	-0.332	-0.332	0.000	0.000	0.000	0.000
105	B	430	LYS	1	0.794	0.867	12.127	22.199	22.199	0.000	0.000	0.000	0.000
106	B	431	GLU	-1	-0.811	-0.884	13.189	-18.760	-18.760	0.000	0.000	0.000	0.000
107	B	432	LEU	0	0.045	0.039	12.346	-2.220	-2.220	0.000	0.000	0.000	0.000
108	B	433	ALA	0	0.001	0.012	10.210	-2.616	-2.616	0.000	0.000	0.000	0.000
109	B	434	ASP	-1	-0.812	-0.902	8.758	-30.591	-30.591	0.000	0.000	0.000	0.000
110	B	435	PHE	0	-0.022	-0.004	8.805	-3.381	-3.381	0.000	0.000	0.000	0.000
111	B	436	THR	0	0.045	0.002	7.290	-1.949	-1.949	0.000	0.000	0.000	0.000
112	B	437	CYS	0	-0.093	-0.045	4.657	-7.271	-7.182	-0.001	-0.006	-0.082	0.000
113	B	438	ALA	0	-0.021	-0.014	3.858	-12.739	-12.507	0.000	-0.092	-0.141	-0.001
114	B	439	PHE	0	-0.007	-0.008	6.220	-0.962	-0.962	0.000	0.000	0.000	0.000
115	B	440	THR	0	0.003	-0.011	2.124	-1.459	-1.456	1.898	-0.562	-1.338	-0.008
116	B	441	LYS	1	0.762	0.855	2.258	40.010	41.774	1.359	-0.869	-2.254	-0.005
117	B	442	ALA	0	0.003	0.009	3.642	5.496	5.842	0.011	-0.023	-0.334	-0.001
118	B	443	VAL	0	-0.002	0.005	6.687	2.839	2.839	0.000	0.000	0.000	0.000
119	B	444	ALA	0	-0.049	-0.017	2.849	1.959	2.650	0.357	-0.313	-0.735	-0.002
120	B	445	GLU	-1	-0.885	-0.923	4.010	-45.517	-44.920	0.001	-0.125	-0.473	-0.001
121	B	446	ALA	0	-0.001	0.018	6.264	3.280	3.280	0.000	0.000	0.000	0.000
122	B	447	PRO	0	-0.227	0.017	9.687	0.449	0.449	0.000	0.000	0.000	0.000
123	B	448	PHE	0	0.227	0.083	3.786	1.404	1.580	0.000	-0.026	-0.150	0.000
124	B	449	LYS	1	0.960	0.884	8.794	16.194	16.194	0.000	0.000	0.000	0.000
125	B	450	LYS	1	0.861	0.901	13.060	15.649	15.649	0.000	0.000	0.000	0.000
126	B	451	LEU	0	0.099	0.068	14.896	0.484	0.484	0.000	0.000	0.000	0.000
127	B	452	ARG	1	0.804	0.892	17.860	11.352	11.352	0.000	0.000	0.000	0.000
128	B	453	ASP	-1	-0.820	-0.901	21.003	-11.485	-11.485	0.000	0.000	0.000	0.000
129	B	454	GLU	-1	-0.885	-0.932	19.916	-13.598	-13.598	0.000	0.000	0.000	0.000
130	B	455	THR	0	-0.012	-0.015	23.607	0.406	0.406	0.000	0.000	0.000	0.000
131	B	456	THR	0	0.051	0.005	24.746	-0.229	-0.229	0.000	0.000	0.000	0.000
132	B	457	PHE	0	-0.006	-0.004	25.965	-0.119	-0.119	0.000	0.000	0.000	0.000
133	B	458	SER	0	0.037	0.017	21.971	0.037	0.037	0.000	0.000	0.000	0.000
134	B	459	PHE	0	0.050	0.034	19.034	-0.109	-0.109	0.000	0.000	0.000	0.000
135	B	460	CYS	0	-0.120	-0.059	20.838	-0.219	-0.219	0.000	0.000	0.000	0.000
136	B	461	LEU	0	-0.063	-0.027	20.803	0.049	0.049	0.000	0.000	0.000	0.000
137	B	462	GLU	-1	-0.932	-0.943	16.139	-16.748	-16.748	0.000	0.000	0.000	0.000
138	B	463	SER	0	-0.086	-0.051	14.917	0.426	0.426	0.000	0.000	0.000	0.000
139	B	464	ASP	-1	-0.844	-0.927	16.220	-16.053	-16.053	0.000	0.000	0.000	0.000
140	B	465	TRP	0	0.015	-0.003	11.341	-0.408	-0.408	0.000	0.000	0.000	0.000
141	B	466	ALA	0	-0.024	0.001	17.100	0.220	0.220	0.000	0.000	0.000	0.000
142	B	467	GLY	0	0.033	0.032	18.173	0.299	0.299	0.000	0.000	0.000	0.000
143	B	468	GLY	0	0.008	-0.004	18.778	0.734	0.734	0.000	0.000	0.000	0.000
144	B	469	VAL	0	-0.070	-0.040	21.459	-0.297	-0.297	0.000	0.000	0.000	0.000
145	B	470	LYS	1	0.971	0.980	19.394	14.182	14.182	0.000	0.000	0.000	0.000
146	B	471	VAL	0	-0.012	-0.008	24.403	0.305	0.305	0.000	0.000	0.000	0.000
147	B	472	ASP	-1	-0.778	-0.863	27.617	-9.238	-9.238	0.000	0.000	0.000	0.000
148	B	473	LEU	0	0.054	0.006	29.470	0.129	0.129	0.000	0.000	0.000	0.000
149	B	474	ALA	0	-0.056	-0.012	31.826	0.218	0.218	0.000	0.000	0.000	0.000
150	B	475	GLY	0	0.033	0.022	32.241	0.211	0.211	0.000	0.000	0.000	0.000
151	B	476	ARG	1	0.870	0.913	32.369	8.591	8.591	0.000	0.000	0.000	0.000
152	B	477	GLY	0	0.065	0.020	29.705	-0.297	-0.297	0.000	0.000	0.000	0.000
153	B	478	LEU	0	0.037	0.012	30.070	-0.203	-0.203	0.000	0.000	0.000	0.000
154	B	479	ALA	0	-0.010	0.007	31.783	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	480	LEU	0	-0.029	-0.015	27.073	0.025	0.025	0.000	0.000	0.000	0.000
156	B	481	VAL	0	0.009	0.003	27.193	-0.227	-0.227	0.000	0.000	0.000	0.000
157	B	482	TRP	0	-0.010	-0.023	29.346	-0.118	-0.118	0.000	0.000	0.000	0.000
158	B	483	ARG	1	0.948	0.958	28.843	10.117	10.117	0.000	0.000	0.000	0.000
159	B	484	ARG	1	0.857	0.910	21.974	12.642	12.642	0.000	0.000	0.000	0.000
160	B	485	GLN	0	0.004	0.012	28.745	-0.017	-0.017	0.000	0.000	0.000	0.000
161	B	486	ILE	0	0.021	0.018	30.289	0.022	0.022	0.000	0.000	0.000	0.000
162	B	487	GLN	0	-0.007	-0.012	29.142	0.045	0.045	0.000	0.000	0.000	0.000
163	B	488	GLN	0	-0.031	0.004	25.586	-0.422	-0.422	0.000	0.000	0.000	0.000
164	B	489	LEU	0	-0.015	0.014	29.047	0.031	0.031	0.000	0.000	0.000	0.000
165	B	490	ASN	0	0.047	0.010	30.635	-0.254	-0.254	0.000	0.000	0.000	0.000
166	B	491	ARG	1	0.846	0.885	32.535	8.698	8.698	0.000	0.000	0.000	0.000
167	B	492	VAL	0	0.020	0.038	33.118	0.250	0.250	0.000	0.000	0.000	0.000
168	B	493	SER	0	0.042	0.018	32.096	-0.296	-0.296	0.000	0.000	0.000	0.000
169	B	494	LEU	0	0.018	0.000	30.170	0.089	0.089	0.000	0.000	0.000	0.000
170	B	495	GLU	-1	-0.889	-0.964	32.402	-8.437	-8.437	0.000	0.000	0.000	0.000
171	B	496	MET	0	-0.045	-0.020	35.984	0.172	0.172	0.000	0.000	0.000	0.000
172	B	497	ALA	0	0.070	0.034	33.826	0.190	0.190	0.000	0.000	0.000	0.000
173	B	498	SER	0	-0.054	-0.016	35.349	0.101	0.101	0.000	0.000	0.000	0.000
174	B	499	ALA	0	-0.009	-0.006	36.686	0.161	0.161	0.000	0.000	0.000	0.000
175	B	500	VAL	0	0.011	0.009	38.318	0.184	0.184	0.000	0.000	0.000	0.000
176	B	501	VAL	0	0.016	0.002	35.344	0.133	0.133	0.000	0.000	0.000	0.000
177	B	502	ASN	0	-0.093	-0.036	38.465	0.182	0.182	0.000	0.000	0.000	0.000
178	B	503	ALA	0	-0.010	0.009	40.917	0.154	0.154	0.000	0.000	0.000	0.000
179	B	504	TYR	0	0.008	-0.001	41.641	0.202	0.202	0.000	0.000	0.000	0.000
180	B	505	PRO	0	0.026	0.024	39.290	-0.201	-0.201	0.000	0.000	0.000	0.000
181	B	506	SER	0	-0.005	-0.024	38.099	-0.110	-0.110	0.000	0.000	0.000	0.000
182	B	507	PRO	0	0.067	0.033	36.002	0.154	0.154	0.000	0.000	0.000	0.000
183	B	508	GLN	0	0.034	0.011	38.833	0.223	0.223	0.000	0.000	0.000	0.000
184	B	509	LEU	0	0.003	0.011	42.042	0.176	0.176	0.000	0.000	0.000	0.000
185	B	510	LEU	0	-0.030	-0.015	39.847	0.127	0.127	0.000	0.000	0.000	0.000
186	B	511	VAL	0	0.029	0.009	40.958	0.090	0.090	0.000	0.000	0.000	0.000
187	B	512	GLN	0	0.017	0.008	43.724	0.071	0.071	0.000	0.000	0.000	0.000
188	B	513	ALA	0	0.004	0.023	46.201	0.163	0.163	0.000	0.000	0.000	0.000
189	B	514	TYR	0	0.063	0.024	42.061	0.057	0.057	0.000	0.000	0.000	0.000
190	B	515	GLN	0	-0.064	-0.042	47.136	0.000	0.000	0.000	0.000	0.000	0.000
191	B	516	GLN	0	-0.056	-0.025	50.023	0.203	0.203	0.000	0.000	0.000	0.000
192	B	517	CYS	0	-0.084	-0.008	50.768	0.040	0.040	0.000	0.000	0.000	0.000
193	B	518	PHE	0	0.009	-0.013	53.058	0.053	0.053	0.000	0.000	0.000	0.000
194	B	519	SER	0	-0.022	-0.036	54.343	0.044	0.044	0.000	0.000	0.000	0.000
195	B	520	ASP	-1	-0.770	-0.882	49.492	-6.212	-6.212	0.000	0.000	0.000	0.000
196	B	521	LYS	1	0.888	0.956	50.270	5.818	5.818	0.000	0.000	0.000	0.000
197	B	522	GLU	-1	-0.832	-0.898	51.009	-5.770	-5.770	0.000	0.000	0.000	0.000
198	B	523	ARG	1	0.878	0.943	47.870	5.888	5.888	0.000	0.000	0.000	0.000
199	B	524	GLN	0	-0.021	-0.018	45.960	-0.209	-0.209	0.000	0.000	0.000	0.000
200	B	525	ASN	0	-0.055	-0.042	46.351	-0.036	-0.036	0.000	0.000	0.000	0.000
201	B	526	LEU	0	0.017	0.024	46.403	0.034	0.034	0.000	0.000	0.000	0.000
202	B	527	LEU	0	0.006	-0.004	41.399	-0.016	-0.016	0.000	0.000	0.000	0.000
203	B	528	ALA	0	-0.049	-0.024	44.861	-0.105	-0.105	0.000	0.000	0.000	0.000
204	B	529	ASP	-1	-0.929	-0.954	46.397	-6.351	-6.351	0.000	0.000	0.000	0.000
205	B	530	ILE	0	-0.008	0.023	43.283	0.075	0.075	0.000	0.000	0.000	0.000
206	B	531	GLN	0	0.043	0.013	44.943	-0.221	-0.221	0.000	0.000	0.000	0.000
207	B	532	VAL	0	0.015	-0.002	39.331	-0.030	-0.030	0.000	0.000	0.000	0.000
208	B	533	ARG	1	0.930	0.964	41.786	6.853	6.853	0.000	0.000	0.000	0.000
209	B	534	ARG	1	1.015	1.023	41.807	6.849	6.849	0.000	0.000	0.000	0.000
210	B	544	ARG	1	0.886	0.918	42.775	7.189	7.189	0.000	0.000	0.000	0.000
211	B	545	ILE	0	0.005	0.032	40.454	0.007	0.007	0.000	0.000	0.000	0.000
212	B	546	GLY	0	0.026	0.007	42.625	-0.051	-0.051	0.000	0.000	0.000	0.000
213	B	547	PRO	0	0.048	-0.001	44.781	-0.062	-0.062	0.000	0.000	0.000	0.000
214	B	548	GLU	-1	-0.767	-0.828	39.814	-8.033	-8.033	0.000	0.000	0.000	0.000
215	B	549	LEU	0	0.028	0.006	36.995	-0.066	-0.066	0.000	0.000	0.000	0.000
216	B	550	SER	0	0.029	0.019	40.457	-0.068	-0.068	0.000	0.000	0.000	0.000
217	B	551	ARG	1	0.919	0.958	43.086	6.984	6.984	0.000	0.000	0.000	0.000
218	B	552	ARG	1	0.799	0.869	35.461	8.273	8.273	0.000	0.000	0.000	0.000
219	B	553	ILE	0	0.019	0.013	37.355	-0.132	-0.132	0.000	0.000	0.000	0.000
220	B	554	TYR	0	-0.013	-0.018	39.133	-0.045	-0.045	0.000	0.000	0.000	0.000
221	B	555	LEU	0	-0.018	-0.012	39.598	0.016	0.016	0.000	0.000	0.000	0.000
222	B	556	GLN	0	-0.005	-0.017	34.355	0.022	0.022	0.000	0.000	0.000	0.000
223	B	557	MET	0	-0.052	-0.005	36.835	-0.173	-0.173	0.000	0.000	0.000	0.000
224	B	558	THR	0	-0.087	-0.051	38.684	0.138	0.138	0.000	0.000	0.000	0.000
225	B	559	THR	0	0.042	0.018	39.362	0.172	0.172	0.000	0.000	0.000	0.000
226	B	560	LEU	0	-0.013	-0.002	39.838	-0.138	-0.138	0.000	0.000	0.000	0.000
227	B	561	GLN	0	-0.036	-0.016	40.169	-0.067	-0.067	0.000	0.000	0.000	0.000
228	B	562	PRO	0	0.019	0.005	34.895	-0.065	-0.065	0.000	0.000	0.000	0.000
229	B	563	HIS	0	0.014	0.008	33.676	-0.258	-0.258	0.000	0.000	0.000	0.000
230	B	564	LEU	0	-0.012	0.012	36.669	0.048	0.048	0.000	0.000	0.000	0.000
231	B	565	SER	0	-0.013	-0.009	36.696	-0.272	-0.272	0.000	0.000	0.000	0.000
232	B	566	LEU	0	-0.043	-0.029	34.685	0.174	0.174	0.000	0.000	0.000	0.000
233	B	567	ASP	-1	-0.912	-0.941	38.207	-7.519	-7.519	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:250:LYS)