FMO DATABASE

FMODB ID: 52RQZ

Calculation Name: 5T1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JKD8

Base Structure: X-ray

Registration Date: 2023-06-22

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2116283.757594
FMO2-HF: Nuclear repulsion	2038678.574435
FMO2-HF: Total energy	-77605.183159
FMO2-MP2: Total energy	-77830.339006

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:136:LYS)

Summations of interaction energy for fragment #1(A:136: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.
48.854	49.696	7.128	-2.894	-5.077	-0.029

Interaction energy analysis for fragmet #1(A:136:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.967

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	138	ARG	1	0.960	0.988	2.898	36.196	38.762	0.120	-1.144	-1.542	0.002
4	A	139	VAL	0	0.008	0.010	5.489	3.433	3.433	0.000	0.000	0.000	0.000
5	A	140	ALA	0	0.008	0.017	9.095	0.045	0.045	0.000	0.000	0.000	0.000
6	A	141	LEU	0	0.004	-0.009	11.442	0.405	0.405	0.000	0.000	0.000	0.000
7	A	142	SER	0	0.023	0.015	15.297	0.527	0.527	0.000	0.000	0.000	0.000
8	A	143	ASN	0	0.007	-0.014	18.009	0.213	0.213	0.000	0.000	0.000	0.000
9	A	144	HIS	0	0.030	0.029	16.814	0.926	0.926	0.000	0.000	0.000	0.000
10	A	145	LEU	0	0.081	0.040	20.344	0.223	0.223	0.000	0.000	0.000	0.000
11	A	146	LEU	0	0.011	-0.001	23.531	0.414	0.414	0.000	0.000	0.000	0.000
12	A	147	TRP	0	0.019	0.002	21.215	0.436	0.436	0.000	0.000	0.000	0.000
13	A	148	SER	0	-0.021	-0.010	22.651	0.166	0.166	0.000	0.000	0.000	0.000
14	A	149	LYS	1	0.821	0.901	25.089	9.852	9.852	0.000	0.000	0.000	0.000
15	A	150	PHE	0	-0.027	-0.021	27.628	0.395	0.395	0.000	0.000	0.000	0.000
16	A	151	ASN	0	0.031	0.014	24.663	0.405	0.405	0.000	0.000	0.000	0.000
17	A	152	GLN	0	-0.011	-0.010	27.594	0.423	0.423	0.000	0.000	0.000	0.000
18	A	153	HIS	1	0.805	0.912	29.812	9.469	9.469	0.000	0.000	0.000	0.000
19	A	154	GLN	0	0.006	0.006	30.821	0.452	0.452	0.000	0.000	0.000	0.000
20	A	155	THR	0	0.045	0.019	27.413	0.324	0.324	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.681	-0.812	30.516	-8.568	-8.568	0.000	0.000	0.000	0.000
22	A	157	MET	0	-0.055	-0.016	27.295	0.079	0.079	0.000	0.000	0.000	0.000
23	A	158	ILE	0	0.022	0.022	32.480	0.089	0.089	0.000	0.000	0.000	0.000
24	A	159	ILE	0	-0.005	0.003	33.464	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	160	THR	0	-0.026	-0.040	35.993	0.288	0.288	0.000	0.000	0.000	0.000
26	A	161	LYS	1	1.044	1.039	37.567	6.971	6.971	0.000	0.000	0.000	0.000
27	A	162	GLN	0	0.004	0.006	38.633	-0.252	-0.252	0.000	0.000	0.000	0.000
28	A	163	GLY	0	0.034	0.012	34.911	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	164	ARG	1	0.889	0.949	34.113	8.207	8.207	0.000	0.000	0.000	0.000
30	A	165	ARG	1	0.903	0.952	29.691	9.364	9.364	0.000	0.000	0.000	0.000
31	A	166	MET	0	0.007	0.013	24.004	0.081	0.081	0.000	0.000	0.000	0.000
32	A	167	PHE	0	-0.009	-0.004	28.500	0.049	0.049	0.000	0.000	0.000	0.000
33	A	168	PRO	0	0.079	0.041	25.194	0.347	0.347	0.000	0.000	0.000	0.000
34	A	169	PHE	0	0.005	-0.001	23.991	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	170	LEU	0	0.043	0.025	18.336	-0.109	-0.109	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.012	-0.021	19.058	0.484	0.484	0.000	0.000	0.000	0.000
37	A	172	PHE	0	-0.038	-0.013	13.020	0.232	0.232	0.000	0.000	0.000	0.000
38	A	173	THR	0	0.058	0.036	11.519	0.779	0.779	0.000	0.000	0.000	0.000
39	A	174	VAL	0	0.016	0.009	7.763	-0.883	-0.883	0.000	0.000	0.000	0.000
40	A	175	ALA	0	0.047	0.025	6.084	1.338	1.338	0.000	0.000	0.000	0.000
41	A	176	GLY	0	-0.027	-0.013	2.357	-0.219	-1.144	3.978	-1.840	-1.213	0.003
42	A	177	LEU	0	-0.001	0.020	2.369	-11.883	-12.726	3.031	0.095	-2.284	-0.034
43	A	178	GLU	-1	-0.804	-0.876	5.019	-26.046	-26.002	-0.001	-0.005	-0.038	0.000
44	A	179	PRO	0	0.001	-0.016	8.055	1.197	1.197	0.000	0.000	0.000	0.000
45	A	180	THR	0	0.047	0.010	11.124	0.805	0.805	0.000	0.000	0.000	0.000
46	A	181	SER	0	0.020	0.024	10.266	1.692	1.692	0.000	0.000	0.000	0.000
47	A	182	HIS	0	-0.007	-0.017	12.420	0.691	0.691	0.000	0.000	0.000	0.000
48	A	183	TYR	0	-0.017	-0.010	8.031	-1.417	-1.417	0.000	0.000	0.000	0.000
49	A	184	ARG	1	0.916	0.954	13.203	16.121	16.121	0.000	0.000	0.000	0.000
50	A	185	MET	0	-0.018	0.020	10.493	-0.836	-0.836	0.000	0.000	0.000	0.000
51	A	186	PHE	0	0.032	0.001	15.403	1.383	1.383	0.000	0.000	0.000	0.000
52	A	187	VAL	0	-0.002	0.019	17.223	-0.998	-0.998	0.000	0.000	0.000	0.000
53	A	188	ASP	-1	-0.764	-0.842	19.553	-14.952	-14.952	0.000	0.000	0.000	0.000
54	A	189	VAL	0	-0.006	-0.014	21.242	-0.346	-0.346	0.000	0.000	0.000	0.000
55	A	190	VAL	0	0.015	0.023	21.609	0.473	0.473	0.000	0.000	0.000	0.000
56	A	191	LEU	0	-0.032	-0.014	24.349	0.055	0.055	0.000	0.000	0.000	0.000
57	A	192	VAL	0	-0.044	-0.024	24.411	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	193	ASP	-1	-0.849	-0.945	26.627	-10.370	-10.370	0.000	0.000	0.000	0.000
59	A	194	GLN	0	-0.018	-0.020	28.850	0.241	0.241	0.000	0.000	0.000	0.000
60	A	195	HIS	0	-0.015	0.006	32.789	0.478	0.478	0.000	0.000	0.000	0.000
61	A	196	HIS	0	0.008	0.016	35.190	-0.214	-0.214	0.000	0.000	0.000	0.000
62	A	197	TRP	0	0.009	-0.007	32.808	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	198	ARG	1	0.907	0.928	37.876	7.310	7.310	0.000	0.000	0.000	0.000
64	A	199	TYR	0	0.046	0.029	39.099	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	200	GLN	0	0.051	0.020	41.509	0.208	0.208	0.000	0.000	0.000	0.000
66	A	201	SER	0	0.012	0.002	43.534	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	202	GLY	0	0.060	0.045	42.597	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	203	LYS	1	0.915	0.964	37.258	8.061	8.061	0.000	0.000	0.000	0.000
69	A	204	TRP	0	-0.027	-0.018	36.131	0.094	0.094	0.000	0.000	0.000	0.000
70	A	205	VAL	0	-0.041	-0.025	37.571	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	206	GLN	0	0.041	0.029	34.338	0.131	0.131	0.000	0.000	0.000	0.000
72	A	207	CYS	0	-0.049	-0.036	38.358	0.337	0.337	0.000	0.000	0.000	0.000
73	A	208	GLY	0	0.007	0.006	40.315	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	209	LYS	1	0.975	0.978	39.498	7.666	7.666	0.000	0.000	0.000	0.000
75	A	210	ALA	0	-0.002	0.001	35.759	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	211	GLU	-1	-0.801	-0.889	36.635	-8.456	-8.456	0.000	0.000	0.000	0.000
77	A	212	GLY	0	-0.015	0.000	33.883	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	213	SER	0	-0.085	-0.054	34.594	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	214	MET	0	0.011	0.006	27.777	0.085	0.085	0.000	0.000	0.000	0.000
80	A	215	PRO	0	0.090	0.037	26.822	0.122	0.122	0.000	0.000	0.000	0.000
81	A	216	GLY	0	-0.066	-0.028	27.525	-0.287	-0.287	0.000	0.000	0.000	0.000
82	A	217	ASN	0	0.049	-0.002	22.876	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	218	ARG	1	0.897	0.945	26.294	10.554	10.554	0.000	0.000	0.000	0.000
84	A	219	LEU	0	0.049	0.034	21.756	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	220	TYR	0	-0.027	-0.008	22.798	0.572	0.572	0.000	0.000	0.000	0.000
86	A	221	VAL	0	0.019	0.005	20.431	-0.755	-0.755	0.000	0.000	0.000	0.000
87	A	222	HIS	0	-0.024	-0.006	18.971	0.384	0.384	0.000	0.000	0.000	0.000
88	A	223	PRO	0	-0.033	-0.039	20.915	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	224	ASP	-1	-0.854	-0.902	20.079	-12.036	-12.036	0.000	0.000	0.000	0.000
90	A	225	SER	0	-0.020	-0.002	18.135	-0.827	-0.827	0.000	0.000	0.000	0.000
91	A	226	PRO	0	-0.021	-0.028	17.299	0.546	0.546	0.000	0.000	0.000	0.000
92	A	227	ASN	0	0.013	-0.003	16.034	0.627	0.627	0.000	0.000	0.000	0.000
93	A	228	THR	0	0.066	0.025	14.297	-1.002	-1.002	0.000	0.000	0.000	0.000
94	A	229	GLY	0	0.037	-0.003	10.472	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	230	ALA	0	-0.018	-0.015	11.170	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	231	HIS	0	0.016	0.009	13.279	0.475	0.475	0.000	0.000	0.000	0.000
97	A	232	TRP	0	-0.006	-0.015	11.416	0.814	0.814	0.000	0.000	0.000	0.000
98	A	233	MET	0	-0.063	-0.028	8.210	-0.623	-0.623	0.000	0.000	0.000	0.000
99	A	234	ARG	1	0.808	0.918	11.847	14.299	14.299	0.000	0.000	0.000	0.000
100	A	235	GLN	0	-0.019	-0.014	15.376	0.552	0.552	0.000	0.000	0.000	0.000
101	A	236	GLU	-1	-0.896	-0.934	15.862	-13.302	-13.302	0.000	0.000	0.000	0.000
102	A	237	VAL	0	0.022	0.038	13.675	0.210	0.210	0.000	0.000	0.000	0.000
103	A	238	SER	0	-0.031	-0.038	16.974	0.042	0.042	0.000	0.000	0.000	0.000
104	A	239	PHE	0	0.061	0.017	17.322	0.364	0.364	0.000	0.000	0.000	0.000
105	A	240	GLY	0	0.042	0.023	22.538	0.397	0.397	0.000	0.000	0.000	0.000
106	A	241	LYS	1	0.902	0.933	25.812	10.771	10.771	0.000	0.000	0.000	0.000
107	A	242	LEU	0	0.004	0.032	23.661	0.299	0.299	0.000	0.000	0.000	0.000
108	A	243	LYS	1	0.845	0.922	27.136	8.970	8.970	0.000	0.000	0.000	0.000
109	A	244	LEU	0	0.052	0.029	28.053	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	245	THR	0	0.015	-0.011	31.811	0.396	0.396	0.000	0.000	0.000	0.000
111	A	246	ASN	0	0.029	0.015	34.776	-0.185	-0.185	0.000	0.000	0.000	0.000
112	A	247	ASN	0	-0.029	-0.029	37.258	0.343	0.343	0.000	0.000	0.000	0.000
113	A	248	LYS	1	1.002	0.995	35.098	8.721	8.721	0.000	0.000	0.000	0.000
114	A	249	GLY	0	0.030	0.026	37.028	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	250	ALA	0	-0.005	-0.007	35.721	0.221	0.221	0.000	0.000	0.000	0.000
116	A	251	SER	0	0.029	0.007	37.511	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	252	ASN	0	-0.023	-0.008	38.943	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	253	ASN	0	0.001	0.008	33.626	-0.355	-0.355	0.000	0.000	0.000	0.000
119	A	254	VAL	0	0.038	0.026	34.944	0.037	0.037	0.000	0.000	0.000	0.000
120	A	255	THR	0	-0.023	-0.024	33.801	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	256	GLN	0	-0.029	-0.011	25.007	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	257	MET	0	0.001	0.000	29.181	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	258	ILE	0	0.020	0.009	25.249	0.114	0.114	0.000	0.000	0.000	0.000
124	A	259	VAL	0	-0.063	-0.025	29.783	0.236	0.236	0.000	0.000	0.000	0.000
125	A	260	LEU	0	0.002	-0.002	28.787	-0.286	-0.286	0.000	0.000	0.000	0.000
126	A	261	GLN	0	0.014	0.020	32.766	0.297	0.297	0.000	0.000	0.000	0.000
127	A	262	SER	0	0.014	-0.018	34.657	-0.213	-0.213	0.000	0.000	0.000	0.000
128	A	263	LEU	0	-0.004	0.010	37.071	0.034	0.034	0.000	0.000	0.000	0.000
129	A	264	HIS	1	0.797	0.882	32.863	8.999	8.999	0.000	0.000	0.000	0.000
130	A	265	LYS	1	0.931	0.987	29.092	10.622	10.622	0.000	0.000	0.000	0.000
131	A	266	TYR	0	0.001	0.010	26.965	0.116	0.116	0.000	0.000	0.000	0.000
132	A	267	GLN	0	0.064	0.018	20.332	-0.228	-0.228	0.000	0.000	0.000	0.000
133	A	268	PRO	0	-0.050	-0.013	20.721	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	269	ARG	1	0.849	0.897	16.826	15.592	15.592	0.000	0.000	0.000	0.000
135	A	270	LEU	0	-0.017	0.004	13.112	0.912	0.912	0.000	0.000	0.000	0.000
136	A	271	HIS	1	0.793	0.890	13.060	16.787	16.787	0.000	0.000	0.000	0.000
137	A	272	ILE	0	0.007	0.001	7.246	1.399	1.399	0.000	0.000	0.000	0.000
138	A	273	VAL	0	0.026	0.023	10.296	-1.909	-1.909	0.000	0.000	0.000	0.000
139	A	274	GLU	-1	-0.807	-0.908	6.767	-37.073	-37.073	0.000	0.000	0.000	0.000
140	A	275	VAL	0	-0.073	-0.033	11.207	0.555	0.555	0.000	0.000	0.000	0.000
141	A	276	ASN	0	0.007	-0.016	12.960	-0.258	-0.258	0.000	0.000	0.000	0.000
142	A	277	ASP	-1	-0.890	-0.924	15.020	-15.693	-15.693	0.000	0.000	0.000	0.000
143	A	278	GLY	0	0.046	0.000	17.970	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	279	GLU	-1	-1.000	-0.988	18.729	-14.359	-14.359	0.000	0.000	0.000	0.000
145	A	280	PRO	0	-0.004	0.019	20.031	0.681	0.681	0.000	0.000	0.000	0.000
146	A	281	GLU	-1	-0.907	-0.956	21.556	-12.653	-12.653	0.000	0.000	0.000	0.000
147	A	282	ALA	0	-0.065	-0.049	19.832	0.105	0.105	0.000	0.000	0.000	0.000
148	A	283	ALA	0	-0.034	-0.022	15.414	-1.026	-1.026	0.000	0.000	0.000	0.000
149	A	284	CYS	0	-0.033	0.011	15.395	0.601	0.601	0.000	0.000	0.000	0.000
150	A	285	SER	0	-0.023	-0.013	14.316	0.611	0.611	0.000	0.000	0.000	0.000
151	A	286	ALA	0	-0.034	-0.023	11.198	-1.839	-1.839	0.000	0.000	0.000	0.000
152	A	287	SER	0	0.058	0.029	11.464	1.612	1.612	0.000	0.000	0.000	0.000
153	A	288	ASN	0	-0.065	-0.047	8.056	-2.115	-2.115	0.000	0.000	0.000	0.000
154	A	289	THR	0	-0.008	-0.015	10.165	1.954	1.954	0.000	0.000	0.000	0.000
155	A	290	HIS	0	0.012	0.031	5.451	2.081	2.081	0.000	0.000	0.000	0.000
156	A	291	VAL	0	-0.046	-0.049	10.053	2.958	2.958	0.000	0.000	0.000	0.000
157	A	292	PHE	0	0.017	0.020	6.775	-0.926	-0.926	0.000	0.000	0.000	0.000
158	A	293	THR	0	-0.021	-0.023	12.892	1.573	1.573	0.000	0.000	0.000	0.000
159	A	294	PHE	0	0.045	0.031	13.103	-0.515	-0.515	0.000	0.000	0.000	0.000
160	A	295	GLN	0	0.037	0.040	17.991	0.607	0.607	0.000	0.000	0.000	0.000
161	A	296	GLU	-1	-0.883	-0.956	18.150	-15.607	-15.607	0.000	0.000	0.000	0.000
162	A	297	THR	0	-0.058	-0.066	20.181	0.512	0.512	0.000	0.000	0.000	0.000
163	A	298	GLN	0	-0.010	-0.006	22.887	0.276	0.276	0.000	0.000	0.000	0.000
164	A	299	PHE	0	-0.046	-0.026	25.277	0.337	0.337	0.000	0.000	0.000	0.000
165	A	300	ILE	0	0.016	0.013	28.798	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	301	ALA	0	-0.004	0.012	32.173	0.091	0.091	0.000	0.000	0.000	0.000
167	A	302	VAL	0	0.012	-0.001	33.536	0.220	0.220	0.000	0.000	0.000	0.000
168	A	303	THR	0	0.024	0.003	37.147	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	304	ALA	0	0.002	0.001	40.055	0.102	0.102	0.000	0.000	0.000	0.000
170	A	305	TYR	0	-0.011	-0.003	34.753	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	306	GLN	0	-0.079	-0.038	39.042	0.303	0.303	0.000	0.000	0.000	0.000
172	A	307	ASN	0	0.019	-0.003	36.395	0.387	0.387	0.000	0.000	0.000	0.000
173	A	308	ALA	0	0.052	0.018	38.733	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	309	GLU	-1	-0.799	-0.890	35.885	-8.534	-8.534	0.000	0.000	0.000	0.000
175	A	310	ILE	0	-0.001	0.012	32.320	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	311	THR	0	-0.042	-0.031	35.571	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	312	GLN	0	0.040	0.031	38.079	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	313	LEU	0	0.037	0.022	32.526	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	314	LYS	1	0.783	0.892	31.621	9.332	9.332	0.000	0.000	0.000	0.000
180	A	315	ILE	0	0.008	0.020	34.537	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	316	ASP	-1	-0.802	-0.900	33.602	-8.773	-8.773	0.000	0.000	0.000	0.000
182	A	317	ASN	0	-0.036	-0.016	30.256	-0.292	-0.292	0.000	0.000	0.000	0.000
183	A	318	ASN	0	-0.016	-0.004	31.492	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	319	PRO	0	0.025	0.008	31.675	0.260	0.260	0.000	0.000	0.000	0.000
185	A	320	PHE	0	-0.003	-0.007	32.207	0.153	0.153	0.000	0.000	0.000	0.000
186	A	321	ALA	0	-0.019	0.004	36.724	0.208	0.208	0.000	0.000	0.000	0.000
187	A	322	LYS	1	0.824	0.881	35.045	8.432	8.432	0.000	0.000	0.000	0.000
188	A	323	GLY	0	0.006	0.016	39.891	0.111	0.111	0.000	0.000	0.000	0.000
189	A	324	PHE	0	-0.026	-0.006	41.943	0.125	0.125	0.000	0.000	0.000	0.000
190	A	325	ARG	1	0.865	0.918	38.615	7.576	7.576	0.000	0.000	0.000	0.000
191	A	326	GLU	-1	-0.891	-0.940	42.703	-6.316	-6.316	0.000	0.000	0.000	0.000
192	A	327	ASN	0	-0.046	-0.011	45.220	0.163	0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:LYS)