FMO DATABASE

FMODB ID: 49RZN

Calculation Name: 4K51-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4K51

Chain ID: A

ChEMBL ID:
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UniProt ID: P38249

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2614518.823178
FMO2-HF: Nuclear repulsion	2528643.803158
FMO2-HF: Total energy	-85875.020019
FMO2-MP2: Total energy	-86130.561071

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(A:278:THR)

Summations of interaction energy for fragment #1(A:278:THR)

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.
-1.576	0.836	6.019	-2.731	-5.7	-0.017

Interaction energy analysis for fragmet #1(A:278:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.018

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	A	280	ALA	0	0.047	0.020	1.823	-0.574	-0.327	4.968	-2.124	-3.091	-0.010
4	A	281	ASN	0	0.092	0.030	2.400	-2.094	-0.296	1.050	-0.575	-2.273	-0.007
5	A	282	TYR	0	-0.016	0.001	3.815	1.175	1.453	0.002	-0.021	-0.259	0.000
6	A	283	TYR	0	0.029	-0.003	5.824	0.840	0.840	0.000	0.000	0.000	0.000
7	A	284	GLU	-1	-0.905	-0.950	6.853	-2.102	-2.102	0.000	0.000	0.000	0.000
8	A	285	ASN	0	-0.018	-0.021	7.604	0.429	0.429	0.000	0.000	0.000	0.000
9	A	286	LEU	0	-0.010	-0.007	9.469	0.256	0.256	0.000	0.000	0.000	0.000
10	A	287	VAL	0	0.016	0.016	11.153	0.174	0.174	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.931	0.973	10.913	1.246	1.246	0.000	0.000	0.000	0.000
12	A	289	VAL	0	0.008	0.012	13.515	0.098	0.098	0.000	0.000	0.000	0.000
13	A	290	PHE	0	0.038	0.008	14.758	0.075	0.075	0.000	0.000	0.000	0.000
14	A	291	PHE	0	-0.054	-0.007	17.076	0.046	0.046	0.000	0.000	0.000	0.000
15	A	292	VAL	0	-0.018	-0.019	18.141	0.041	0.041	0.000	0.000	0.000	0.000
16	A	293	SER	0	-0.073	-0.054	19.209	0.029	0.029	0.000	0.000	0.000	0.000
17	A	294	GLY	0	0.017	0.033	21.716	0.030	0.030	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.817	-0.882	20.751	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	296	PRO	0	0.048	0.011	20.510	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	297	LEU	0	0.073	0.029	20.507	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	298	LEU	0	0.001	0.035	17.887	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	299	HIS	0	-0.011	0.040	16.376	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	300	THR	0	0.024	0.013	15.723	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	301	THR	0	-0.028	-0.056	15.625	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	302	ALA	0	-0.013	-0.020	12.033	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	303	TRP	0	0.028	0.019	11.262	-0.189	-0.189	0.000	0.000	0.000	0.000
27	A	304	LYS	1	0.923	0.965	12.147	0.234	0.234	0.000	0.000	0.000	0.000
28	A	305	LYS	1	0.846	0.931	10.217	0.296	0.296	0.000	0.000	0.000	0.000
29	A	306	PHE	0	0.005	0.011	6.111	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	307	TYR	0	0.022	-0.015	8.323	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	308	LYS	1	0.968	0.996	11.133	0.365	0.365	0.000	0.000	0.000	0.000
32	A	309	LEU	0	0.000	0.009	4.304	-0.038	0.051	-0.001	-0.011	-0.077	0.000
33	A	310	TYR	0	0.017	0.059	7.860	0.140	0.140	0.000	0.000	0.000	0.000
34	A	311	SER	0	0.013	-0.018	8.789	0.080	0.080	0.000	0.000	0.000	0.000
35	A	312	THR	0	-0.153	-0.103	8.746	0.094	0.094	0.000	0.000	0.000	0.000
36	A	313	ASN	0	-0.018	-0.013	6.526	0.051	0.051	0.000	0.000	0.000	0.000
37	A	314	PRO	0	0.059	0.031	9.527	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	315	ARG	1	0.827	0.911	9.053	0.419	0.419	0.000	0.000	0.000	0.000
39	A	316	ALA	0	0.033	0.021	11.435	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	317	THR	0	0.039	0.033	13.118	0.060	0.060	0.000	0.000	0.000	0.000
41	A	318	GLU	-1	-0.853	-0.935	15.564	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	319	GLU	-1	-0.898	-0.957	17.367	-0.406	-0.406	0.000	0.000	0.000	0.000
43	A	320	GLU	-1	-0.901	-0.948	13.058	-0.774	-0.774	0.000	0.000	0.000	0.000
44	A	321	PHE	0	0.017	0.011	13.470	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.970	1.050	16.382	0.276	0.276	0.000	0.000	0.000	0.000
46	A	323	THR	0	0.015	0.063	16.729	0.028	0.028	0.000	0.000	0.000	0.000
47	A	324	TYR	0	-0.028	0.011	10.865	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	325	SER	0	-0.014	-0.062	15.821	0.005	0.005	0.000	0.000	0.000	0.000
49	A	326	SER	0	-0.011	-0.054	18.271	0.037	0.037	0.000	0.000	0.000	0.000
50	A	327	THR	0	-0.041	-0.064	16.944	0.019	0.019	0.000	0.000	0.000	0.000
51	A	328	ILE	0	-0.051	-0.025	14.449	0.016	0.016	0.000	0.000	0.000	0.000
52	A	329	PHE	0	0.004	-0.002	18.480	0.026	0.026	0.000	0.000	0.000	0.000
53	A	330	LEU	0	0.032	0.025	22.069	0.024	0.024	0.000	0.000	0.000	0.000
54	A	331	SER	0	-0.002	0.017	19.362	0.031	0.031	0.000	0.000	0.000	0.000
55	A	332	ALA	0	-0.006	0.011	21.895	0.018	0.018	0.000	0.000	0.000	0.000
56	A	333	ILE	0	0.012	0.011	23.543	0.022	0.022	0.000	0.000	0.000	0.000
57	A	334	SER	0	-0.093	-0.055	24.777	0.014	0.014	0.000	0.000	0.000	0.000
58	A	335	THR	0	-0.031	-0.027	24.195	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	336	GLN	0	0.039	0.015	26.421	0.003	0.003	0.000	0.000	0.000	0.000
60	A	337	LEU	0	-0.002	-0.014	29.129	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	338	ASP	-1	-0.827	-0.929	29.062	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	339	GLU	-1	-0.908	-0.937	30.737	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	340	ILE	0	0.004	-0.008	32.791	0.001	0.001	0.000	0.000	0.000	0.000
64	A	341	PRO	0	-0.007	0.015	31.653	0.007	0.007	0.000	0.000	0.000	0.000
65	A	342	SER	0	-0.044	-0.047	34.875	0.003	0.003	0.000	0.000	0.000	0.000
66	A	343	ILE	0	-0.018	-0.009	36.471	0.005	0.005	0.000	0.000	0.000	0.000
67	A	344	GLY	0	0.022	0.030	34.465	0.003	0.003	0.000	0.000	0.000	0.000
68	A	345	TYR	0	-0.026	-0.018	27.960	0.006	0.006	0.000	0.000	0.000	0.000
69	A	346	ASP	-1	-0.778	-0.909	26.848	-0.122	-0.122	0.000	0.000	0.000	0.000
70	A	347	PRO	0	-0.005	-0.008	25.763	0.011	0.011	0.000	0.000	0.000	0.000
71	A	348	HIS	1	0.855	0.917	22.374	0.169	0.169	0.000	0.000	0.000	0.000
72	A	349	LEU	0	0.017	0.020	21.838	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	350	ARG	1	0.939	0.951	18.970	0.020	0.020	0.000	0.000	0.000	0.000
74	A	351	MET	0	0.038	0.033	16.359	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	352	TYR	0	0.024	-0.001	17.736	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	353	ARG	1	0.958	0.978	18.293	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	354	LEU	0	-0.051	-0.017	12.038	0.030	0.030	0.000	0.000	0.000	0.000
78	A	355	LEU	0	-0.035	-0.017	13.190	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	356	ASN	0	-0.084	-0.042	14.784	0.003	0.003	0.000	0.000	0.000	0.000
80	A	357	LEU	0	-0.027	0.009	17.496	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	358	ASP	-1	-0.896	-0.954	20.334	0.010	0.010	0.000	0.000	0.000	0.000
82	A	359	ALA	0	-0.056	-0.029	23.682	0.011	0.011	0.000	0.000	0.000	0.000
83	A	360	LYS	1	0.924	0.963	24.139	0.088	0.088	0.000	0.000	0.000	0.000
84	A	361	PRO	0	-0.006	0.009	22.031	0.005	0.005	0.000	0.000	0.000	0.000
85	A	362	THR	0	0.032	0.034	24.585	0.001	0.001	0.000	0.000	0.000	0.000
86	A	363	ARG	1	0.787	0.867	25.954	0.168	0.168	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.989	0.990	26.897	0.109	0.109	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.913	-0.983	26.114	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	366	MET	0	-0.039	-0.002	20.492	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	367	LEU	0	0.045	0.017	23.278	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	368	GLN	0	-0.025	-0.001	25.586	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	369	SER	0	-0.070	-0.051	21.949	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	370	ILE	0	-0.041	-0.030	20.176	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	371	ILE	0	-0.020	-0.001	22.303	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	372	GLU	-1	-0.939	-0.974	25.443	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	373	ASP	-1	-0.865	-0.854	18.924	-0.214	-0.214	0.000	0.000	0.000	0.000
97	A	374	GLU	-1	-0.933	-0.979	21.966	-0.186	-0.186	0.000	0.000	0.000	0.000
98	A	375	SER	0	-0.082	-0.093	17.510	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	376	ILE	0	-0.020	0.013	16.983	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	377	TYR	0	0.091	0.023	19.308	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	378	GLY	0	0.029	0.026	22.552	0.011	0.011	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.785	0.869	18.856	0.265	0.265	0.000	0.000	0.000	0.000
103	A	380	VAL	0	-0.036	-0.011	21.830	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	381	ASP	-1	-0.863	-0.928	23.314	-0.281	-0.281	0.000	0.000	0.000	0.000
105	A	382	GLU	-1	-0.833	-0.948	25.874	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	383	GLU	-1	-0.863	-0.932	28.886	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	384	LEU	0	-0.015	-0.011	24.060	0.005	0.005	0.000	0.000	0.000	0.000
108	A	385	LYS	1	0.825	0.939	26.433	0.199	0.199	0.000	0.000	0.000	0.000
109	A	386	GLU	-1	-0.925	-0.954	29.763	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	387	LEU	0	-0.017	-0.015	28.762	0.007	0.007	0.000	0.000	0.000	0.000
111	A	388	TYR	0	-0.013	-0.019	29.234	0.003	0.003	0.000	0.000	0.000	0.000
112	A	389	ASP	-1	-0.877	-0.949	31.245	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	390	ILE	0	0.016	-0.001	34.595	0.007	0.007	0.000	0.000	0.000	0.000
114	A	391	ILE	0	-0.054	-0.038	31.200	0.006	0.006	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.865	-0.897	30.939	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	393	VAL	0	-0.085	-0.024	34.308	0.006	0.006	0.000	0.000	0.000	0.000
117	A	394	ASN	0	-0.066	-0.019	36.785	0.013	0.013	0.000	0.000	0.000	0.000
118	A	395	PHE	0	-0.004	0.009	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	396	ASP	-1	-0.804	-0.907	39.924	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	397	VAL	0	-0.018	-0.008	42.801	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	398	ASP	-1	-0.945	-0.968	44.026	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	399	THR	0	-0.029	-0.031	42.920	0.003	0.003	0.000	0.000	0.000	0.000
123	A	400	VAL	0	-0.005	0.003	39.434	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	401	LYS	1	0.787	0.887	40.298	0.102	0.102	0.000	0.000	0.000	0.000
125	A	402	GLN	0	0.062	0.029	41.515	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	403	GLN	0	-0.009	0.007	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	404	LEU	0	0.004	-0.008	34.908	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	405	GLU	-1	-0.949	-0.963	36.915	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	406	ASN	0	0.022	-0.013	38.157	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	407	LEU	0	-0.008	0.020	32.636	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	408	LEU	0	0.055	0.014	32.299	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	409	VAL	0	-0.012	0.029	32.918	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	410	LYS	1	0.942	0.970	32.067	0.152	0.152	0.000	0.000	0.000	0.000
134	A	411	LEU	0	0.027	0.000	27.561	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	412	SER	0	-0.045	-0.038	28.243	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	413	SER	0	-0.069	-0.029	28.551	0.001	0.001	0.000	0.000	0.000	0.000
137	A	414	LYS	1	0.861	0.956	24.431	0.251	0.251	0.000	0.000	0.000	0.000
138	A	415	THR	0	0.008	-0.010	20.220	0.003	0.003	0.000	0.000	0.000	0.000
139	A	416	TYR	0	-0.017	-0.017	19.877	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	417	PHE	0	0.033	0.011	21.285	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.051	0.010	24.694	0.000	0.000	0.000	0.000	0.000	0.000
142	A	419	GLN	0	-0.040	-0.015	18.817	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	420	TYR	0	0.001	-0.058	18.816	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	421	ILE	0	0.004	0.019	25.166	0.020	0.020	0.000	0.000	0.000	0.000
145	A	422	ALA	0	-0.022	-0.015	27.907	0.015	0.015	0.000	0.000	0.000	0.000
146	A	423	PRO	0	0.035	0.031	25.184	0.013	0.013	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.035	0.005	28.268	0.013	0.013	0.000	0.000	0.000	0.000
148	A	425	ARG	1	0.902	0.960	29.733	0.202	0.202	0.000	0.000	0.000	0.000
149	A	426	ASP	-1	-0.889	-0.948	31.170	-0.172	-0.172	0.000	0.000	0.000	0.000
150	A	427	VAL	0	-0.031	-0.003	29.647	0.015	0.015	0.000	0.000	0.000	0.000
151	A	428	ILE	0	0.004	0.005	32.932	0.012	0.012	0.000	0.000	0.000	0.000
152	A	429	MET	0	0.025	0.013	35.475	0.008	0.008	0.000	0.000	0.000	0.000
153	A	430	ARG	1	0.842	0.947	34.696	0.146	0.146	0.000	0.000	0.000	0.000
154	A	431	ARG	1	0.864	0.908	33.554	0.142	0.142	0.000	0.000	0.000	0.000
155	A	432	VAL	0	-0.006	-0.008	38.377	0.007	0.007	0.000	0.000	0.000	0.000
156	A	433	PHE	0	0.028	0.002	40.035	0.007	0.007	0.000	0.000	0.000	0.000
157	A	434	VAL	0	0.050	0.038	39.571	0.006	0.006	0.000	0.000	0.000	0.000
158	A	435	ALA	0	0.023	0.053	42.479	0.006	0.006	0.000	0.000	0.000	0.000
159	A	436	ALA	0	-0.006	-0.010	44.275	0.005	0.005	0.000	0.000	0.000	0.000
160	A	437	SER	0	-0.141	-0.113	45.294	0.005	0.005	0.000	0.000	0.000	0.000
161	A	438	GLN	0	-0.014	-0.013	44.202	0.004	0.004	0.000	0.000	0.000	0.000
162	A	439	LYS	1	0.865	0.961	48.760	0.078	0.078	0.000	0.000	0.000	0.000
163	A	440	PHE	0	-0.022	-0.028	49.445	0.003	0.003	0.000	0.000	0.000	0.000
164	A	441	THR	0	0.024	0.036	52.064	0.001	0.001	0.000	0.000	0.000	0.000
165	A	442	THR	0	-0.007	-0.025	53.931	0.000	0.000	0.000	0.000	0.000	0.000
166	A	443	VAL	0	-0.006	0.018	51.093	0.002	0.002	0.000	0.000	0.000	0.000
167	A	444	SER	0	-0.005	0.011	53.546	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	445	GLN	0	0.112	0.035	50.297	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	446	SER	0	-0.047	-0.008	49.910	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	447	GLU	-1	-0.928	-0.985	50.599	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	448	LEU	0	0.018	0.015	46.818	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	449	TYR	0	0.068	0.006	45.768	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	450	LYS	1	0.962	1.043	45.384	0.083	0.083	0.000	0.000	0.000	0.000
174	A	451	LEU	0	-0.016	-0.012	45.752	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	452	ALA	0	0.021	0.016	42.140	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	453	THR	0	-0.060	-0.069	41.242	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	454	LEU	0	-0.031	-0.014	36.429	0.004	0.004	0.000	0.000	0.000	0.000
178	A	455	PRO	0	0.015	0.012	38.333	0.000	0.000	0.000	0.000	0.000	0.000
179	A	456	ALA	0	0.026	-0.010	36.269	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	457	PRO	0	0.024	0.033	32.257	0.001	0.001	0.000	0.000	0.000	0.000
181	A	458	LEU	0	-0.104	-0.053	31.973	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.925	-0.942	35.349	-0.143	-0.143	0.000	0.000	0.000	0.000
183	A	460	LEU	0	0.013	-0.002	35.777	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	461	SER	0	0.024	0.007	39.492	0.008	0.008	0.000	0.000	0.000	0.000
185	A	462	ALA	0	0.027	-0.006	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	463	TRP	0	0.063	0.028	41.651	0.004	0.004	0.000	0.000	0.000	0.000
187	A	464	ASP	-1	-0.892	-0.942	38.800	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	465	ILE	0	-0.056	-0.022	40.080	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	466	GLU	-1	-0.891	-0.947	41.912	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	467	LYS	1	0.951	0.973	37.184	0.130	0.130	0.000	0.000	0.000	0.000
191	A	468	SER	0	-0.001	-0.007	36.848	0.001	0.001	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.007	0.005	39.044	0.000	0.000	0.000	0.000	0.000	0.000
193	A	470	LEU	0	-0.004	-0.019	42.054	0.003	0.003	0.000	0.000	0.000	0.000
194	A	471	GLN	0	-0.089	-0.028	34.970	0.005	0.005	0.000	0.000	0.000	0.000
195	A	472	ALA	0	0.012	-0.012	38.513	0.000	0.000	0.000	0.000	0.000	0.000
196	A	473	ALA	0	-0.039	-0.014	39.446	0.004	0.004	0.000	0.000	0.000	0.000
197	A	474	VAL	0	-0.019	0.001	38.253	0.004	0.004	0.000	0.000	0.000	0.000
198	A	475	GLU	-1	-0.899	-0.948	34.278	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	476	ASP	-1	-0.959	-0.978	38.334	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	477	TYR	0	-0.041	-0.016	34.326	0.000	0.000	0.000	0.000	0.000	0.000
201	A	478	VAL	0	-0.018	-0.021	40.833	0.002	0.002	0.000	0.000	0.000	0.000
202	A	479	SER	0	0.005	0.007	44.171	0.002	0.002	0.000	0.000	0.000	0.000
203	A	480	ILE	0	0.010	0.008	45.850	0.002	0.002	0.000	0.000	0.000	0.000
204	A	481	THR	0	-0.056	-0.041	48.975	0.003	0.003	0.000	0.000	0.000	0.000
205	A	482	ILE	0	0.015	-0.001	47.691	0.001	0.001	0.000	0.000	0.000	0.000
206	A	483	ASP	-1	-0.881	-0.903	50.588	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	484	HIS	0	-0.006	-0.005	52.336	0.002	0.002	0.000	0.000	0.000	0.000
208	A	485	GLU	-1	-0.835	-0.924	55.796	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	486	SER	0	-0.144	-0.074	58.300	0.001	0.001	0.000	0.000	0.000	0.000
210	A	487	ALA	0	0.003	0.008	54.671	0.000	0.000	0.000	0.000	0.000	0.000
211	A	488	LYS	1	0.850	0.904	54.140	0.056	0.056	0.000	0.000	0.000	0.000
212	A	489	VAL	0	0.083	0.054	48.713	0.000	0.000	0.000	0.000	0.000	0.000
213	A	490	THR	0	-0.072	-0.051	52.081	0.002	0.002	0.000	0.000	0.000	0.000
214	A	491	PHE	0	-0.023	0.006	46.036	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	492	ALA	0	-0.003	-0.002	50.402	0.003	0.003	0.000	0.000	0.000	0.000
216	A	493	LYS	1	0.981	0.993	49.668	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:278:THR)