FMO DATABASE

FMODB ID: Q1LVY

Calculation Name: 3CUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

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	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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2018537.463336
FMO2-HF: Nuclear repulsion	1936030.664182
FMO2-HF: Total energy	-82506.799154
FMO2-MP2: Total energy	-82738.764657

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:172:LYS)

Summations of interaction energy for fragment #1(B:172: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.
-35.212	-29.497	0.717	-2.973	-3.459	-0.001

Interaction energy analysis for fragmet #1(B:172:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.946 / q_NPA : 0.947

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	174	ILE	0	0.046	0.040	2.851	-2.053	3.251	0.717	-2.890	-3.131	-0.001
4	B	175	SER	0	-0.026	-0.028	3.719	0.048	0.367	0.001	-0.079	-0.241	0.000
5	B	176	GLU	-1	-0.885	-0.922	5.376	-25.054	-24.962	-0.001	-0.004	-0.087	0.000
6	B	177	ALA	0	-0.006	0.002	7.359	2.176	2.176	0.000	0.000	0.000	0.000
7	B	178	PHE	0	-0.045	-0.048	7.802	1.306	1.306	0.000	0.000	0.000	0.000
8	B	179	GLU	-1	-0.908	-0.930	9.729	-17.295	-17.295	0.000	0.000	0.000	0.000
9	B	180	ASP	-1	-0.877	-0.945	11.150	-17.724	-17.724	0.000	0.000	0.000	0.000
10	B	181	LEU	0	-0.041	-0.017	12.633	1.171	1.171	0.000	0.000	0.000	0.000
11	B	182	SER	0	0.001	-0.015	14.197	1.318	1.318	0.000	0.000	0.000	0.000
12	B	183	LYS	1	0.918	0.959	15.128	17.136	17.136	0.000	0.000	0.000	0.000
13	B	184	LEU	0	-0.010	-0.008	16.805	0.849	0.849	0.000	0.000	0.000	0.000
14	B	185	MET	0	0.002	0.000	18.577	0.863	0.863	0.000	0.000	0.000	0.000
15	B	186	ILE	0	-0.007	0.013	20.298	0.549	0.549	0.000	0.000	0.000	0.000
16	B	187	LYS	1	0.958	0.977	21.352	12.331	12.331	0.000	0.000	0.000	0.000
17	B	188	ALA	0	0.038	0.026	23.374	0.410	0.410	0.000	0.000	0.000	0.000
18	B	189	LYS	1	0.960	0.969	24.966	10.559	10.559	0.000	0.000	0.000	0.000
19	B	190	GLU	-1	-0.848	-0.912	26.581	-9.779	-9.779	0.000	0.000	0.000	0.000
20	B	191	MET	0	-0.039	-0.021	26.905	0.319	0.319	0.000	0.000	0.000	0.000
21	B	192	VAL	0	-0.061	-0.009	28.290	0.318	0.318	0.000	0.000	0.000	0.000
22	B	193	GLU	-1	-0.956	-1.001	29.810	-9.011	-9.011	0.000	0.000	0.000	0.000
23	B	194	LEU	0	-0.012	-0.005	32.730	0.338	0.338	0.000	0.000	0.000	0.000
24	B	195	SER	0	-0.061	-0.064	33.488	0.101	0.101	0.000	0.000	0.000	0.000
25	B	196	LYS	1	0.929	0.957	33.476	8.472	8.472	0.000	0.000	0.000	0.000
26	B	197	SER	0	0.027	0.011	37.719	0.154	0.154	0.000	0.000	0.000	0.000
27	B	198	ILE	0	-0.072	-0.001	38.230	0.165	0.165	0.000	0.000	0.000	0.000
28	B	199	ALA	0	0.011	0.015	40.960	0.099	0.099	0.000	0.000	0.000	0.000
29	B	200	ASN	0	-0.035	-0.014	42.696	0.004	0.004	0.000	0.000	0.000	0.000
30	B	201	LYS	1	0.998	1.010	45.931	6.084	6.084	0.000	0.000	0.000	0.000
31	B	212	ASP	-1	-0.900	-0.985	45.647	-6.417	-6.417	0.000	0.000	0.000	0.000
32	B	213	GLU	-1	-0.900	-0.934	47.621	-6.044	-6.044	0.000	0.000	0.000	0.000
33	B	214	THR	0	0.015	0.004	43.406	-0.132	-0.132	0.000	0.000	0.000	0.000
34	B	215	ILE	0	-0.004	0.008	42.824	-0.141	-0.141	0.000	0.000	0.000	0.000
35	B	216	ARG	1	0.922	0.941	40.490	6.680	6.680	0.000	0.000	0.000	0.000
36	B	217	PHE	0	0.052	0.018	38.144	-0.187	-0.187	0.000	0.000	0.000	0.000
37	B	218	LYS	1	0.846	0.939	37.907	6.663	6.663	0.000	0.000	0.000	0.000
38	B	219	SER	0	-0.024	0.001	36.971	-0.235	-0.235	0.000	0.000	0.000	0.000
39	B	220	TYR	0	-0.025	0.010	33.264	-0.244	-0.244	0.000	0.000	0.000	0.000
40	B	221	LEU	0	-0.001	-0.012	33.414	-0.200	-0.200	0.000	0.000	0.000	0.000
41	B	222	LEU	0	-0.058	-0.035	32.999	-0.193	-0.193	0.000	0.000	0.000	0.000
42	B	223	SER	0	-0.019	-0.017	30.553	-0.185	-0.185	0.000	0.000	0.000	0.000
43	B	224	MET	0	-0.056	-0.008	26.968	-0.342	-0.342	0.000	0.000	0.000	0.000
44	B	225	GLY	0	0.055	0.033	28.188	-0.294	-0.294	0.000	0.000	0.000	0.000
45	B	226	ILE	0	-0.051	-0.015	30.462	0.021	0.021	0.000	0.000	0.000	0.000
46	B	227	ALA	0	0.017	0.003	32.338	0.266	0.266	0.000	0.000	0.000	0.000
47	B	228	ASN	0	0.030	-0.012	35.447	0.173	0.173	0.000	0.000	0.000	0.000
48	B	229	PRO	0	0.075	0.040	38.359	0.130	0.130	0.000	0.000	0.000	0.000
49	B	230	VAL	0	0.039	0.024	41.531	0.117	0.117	0.000	0.000	0.000	0.000
50	B	231	THR	0	0.011	-0.013	41.014	0.074	0.074	0.000	0.000	0.000	0.000
51	B	232	ARG	1	0.857	0.929	37.987	7.563	7.563	0.000	0.000	0.000	0.000
52	B	233	GLU	-1	-0.962	-0.984	42.629	-6.661	-6.661	0.000	0.000	0.000	0.000
53	B	234	THR	0	-0.042	0.004	45.370	0.110	0.110	0.000	0.000	0.000	0.000
54	B	235	TYR	0	0.025	0.008	46.484	0.174	0.174	0.000	0.000	0.000	0.000
55	B	236	GLY	0	0.016	0.013	45.703	-0.147	-0.147	0.000	0.000	0.000	0.000
56	B	237	SER	0	-0.030	-0.015	45.054	-0.098	-0.098	0.000	0.000	0.000	0.000
57	B	238	GLY	0	0.114	0.061	42.415	-0.102	-0.102	0.000	0.000	0.000	0.000
58	B	239	THR	0	-0.038	-0.007	38.267	-0.044	-0.044	0.000	0.000	0.000	0.000
59	B	240	GLN	0	0.086	0.011	41.395	-0.061	-0.061	0.000	0.000	0.000	0.000
60	B	241	TYR	0	0.001	0.011	34.696	0.134	0.134	0.000	0.000	0.000	0.000
61	B	242	HIS	0	0.069	0.016	37.048	0.182	0.182	0.000	0.000	0.000	0.000
62	B	243	MET	0	0.049	0.022	40.856	0.085	0.085	0.000	0.000	0.000	0.000
63	B	244	GLN	0	-0.045	-0.029	40.929	0.181	0.181	0.000	0.000	0.000	0.000
64	B	245	LEU	0	-0.017	-0.003	37.655	0.043	0.043	0.000	0.000	0.000	0.000
65	B	246	ALA	0	0.023	0.009	41.517	0.035	0.035	0.000	0.000	0.000	0.000
66	B	247	LYS	1	0.965	0.966	44.728	6.285	6.285	0.000	0.000	0.000	0.000
67	B	248	GLN	0	-0.047	-0.002	39.144	0.191	0.191	0.000	0.000	0.000	0.000
68	B	249	LEU	0	0.010	-0.008	40.743	0.038	0.038	0.000	0.000	0.000	0.000
69	B	250	ALA	0	0.011	0.007	44.525	0.067	0.067	0.000	0.000	0.000	0.000
70	B	251	GLY	0	0.015	0.010	47.412	0.093	0.093	0.000	0.000	0.000	0.000
71	B	252	ILE	0	-0.056	-0.022	41.565	0.031	0.031	0.000	0.000	0.000	0.000
72	B	253	LEU	0	0.016	-0.009	43.819	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	254	GLN	0	-0.022	0.015	47.274	0.028	0.028	0.000	0.000	0.000	0.000
74	B	255	VAL	0	0.047	0.023	50.317	0.059	0.059	0.000	0.000	0.000	0.000
75	B	256	PRO	0	0.017	0.013	46.365	0.036	0.036	0.000	0.000	0.000	0.000
76	B	257	LEU	0	-0.011	-0.014	49.158	0.033	0.033	0.000	0.000	0.000	0.000
77	B	258	GLU	-1	-0.888	-0.939	51.220	-5.401	-5.401	0.000	0.000	0.000	0.000
78	B	259	GLU	-1	-0.970	-0.991	50.371	-5.954	-5.954	0.000	0.000	0.000	0.000
79	B	260	ARG	1	0.861	0.928	45.913	6.270	6.270	0.000	0.000	0.000	0.000
80	B	261	GLY	0	0.021	0.026	52.579	0.008	0.008	0.000	0.000	0.000	0.000
81	B	262	GLY	0	-0.056	-0.040	54.268	0.074	0.074	0.000	0.000	0.000	0.000
82	B	263	ILE	0	-0.046	-0.039	51.886	0.004	0.004	0.000	0.000	0.000	0.000
83	B	264	MET	0	-0.009	0.012	44.922	-0.039	-0.039	0.000	0.000	0.000	0.000
84	B	265	SER	0	0.049	0.028	45.234	-0.048	-0.048	0.000	0.000	0.000	0.000
85	B	266	LEU	0	0.054	-0.007	42.173	-0.085	-0.085	0.000	0.000	0.000	0.000
86	B	267	THR	0	-0.063	-0.011	40.144	-0.149	-0.149	0.000	0.000	0.000	0.000
87	B	268	GLU	-1	-0.842	-0.938	40.496	-6.527	-6.527	0.000	0.000	0.000	0.000
88	B	269	VAL	0	0.027	0.011	41.855	-0.064	-0.064	0.000	0.000	0.000	0.000
89	B	270	TYR	0	-0.037	-0.030	32.537	-0.122	-0.122	0.000	0.000	0.000	0.000
90	B	271	CYS	0	-0.053	-0.027	37.325	-0.225	-0.225	0.000	0.000	0.000	0.000
91	B	272	LEU	0	-0.058	-0.021	38.335	-0.095	-0.095	0.000	0.000	0.000	0.000
92	B	273	VAL	0	0.011	-0.002	37.717	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	274	ASN	0	0.039	0.019	33.366	-0.124	-0.124	0.000	0.000	0.000	0.000
94	B	275	ARG	1	0.989	1.002	33.967	7.313	7.313	0.000	0.000	0.000	0.000
95	B	276	ALA	0	-0.044	-0.008	35.569	-0.084	-0.084	0.000	0.000	0.000	0.000
96	B	277	ARG	1	0.936	0.963	33.177	8.331	8.331	0.000	0.000	0.000	0.000
97	B	278	GLY	0	0.009	0.026	31.009	-0.124	-0.124	0.000	0.000	0.000	0.000
98	B	279	MET	0	0.003	-0.011	23.787	-0.291	-0.291	0.000	0.000	0.000	0.000
99	B	280	GLU	-1	-0.923	-0.970	28.421	-9.154	-9.154	0.000	0.000	0.000	0.000
100	B	281	LEU	0	-0.089	-0.032	29.543	0.326	0.326	0.000	0.000	0.000	0.000
101	B	282	LEU	0	-0.055	-0.026	31.685	0.031	0.031	0.000	0.000	0.000	0.000
102	B	283	SER	0	0.031	0.022	31.838	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	284	PRO	0	0.049	-0.002	32.859	0.227	0.227	0.000	0.000	0.000	0.000
104	B	285	GLU	-1	-0.877	-0.940	33.869	-8.298	-8.298	0.000	0.000	0.000	0.000
105	B	286	ASP	-1	-0.895	-0.942	34.401	-8.153	-8.153	0.000	0.000	0.000	0.000
106	B	287	LEU	0	0.009	0.005	37.076	0.212	0.212	0.000	0.000	0.000	0.000
107	B	288	VAL	0	0.033	0.021	39.317	0.234	0.234	0.000	0.000	0.000	0.000
108	B	289	ASN	0	-0.006	-0.017	38.749	0.346	0.346	0.000	0.000	0.000	0.000
109	B	290	ALA	0	-0.032	-0.023	41.033	0.156	0.156	0.000	0.000	0.000	0.000
110	B	291	CYS	0	-0.044	-0.030	42.768	0.186	0.186	0.000	0.000	0.000	0.000
111	B	292	LYS	1	0.942	0.975	44.210	6.688	6.688	0.000	0.000	0.000	0.000
112	B	293	MET	0	-0.055	-0.008	44.012	0.119	0.119	0.000	0.000	0.000	0.000
113	B	294	LEU	0	-0.027	-0.017	46.894	0.072	0.072	0.000	0.000	0.000	0.000
114	B	295	GLU	-1	-0.871	-0.934	49.446	-5.424	-5.424	0.000	0.000	0.000	0.000
115	B	296	ALA	0	-0.002	0.004	51.377	0.092	0.092	0.000	0.000	0.000	0.000
116	B	297	LEU	0	-0.052	-0.033	47.515	0.042	0.042	0.000	0.000	0.000	0.000
117	B	298	LYS	1	0.888	0.946	52.086	5.247	5.247	0.000	0.000	0.000	0.000
118	B	299	LEU	0	-0.039	-0.016	48.992	0.054	0.054	0.000	0.000	0.000	0.000
119	B	300	PRO	0	0.020	0.009	52.543	0.018	0.018	0.000	0.000	0.000	0.000
120	B	301	LEU	0	0.018	0.026	48.156	0.036	0.036	0.000	0.000	0.000	0.000
121	B	302	ARG	1	0.998	1.004	51.704	5.471	5.471	0.000	0.000	0.000	0.000
122	B	303	LEU	0	-0.009	-0.002	45.844	-0.037	-0.037	0.000	0.000	0.000	0.000
123	B	304	ARG	1	0.878	0.928	49.776	5.539	5.539	0.000	0.000	0.000	0.000
124	B	305	VAL	0	-0.008	-0.007	48.691	-0.143	-0.143	0.000	0.000	0.000	0.000
125	B	306	PHE	0	0.000	0.007	50.769	0.126	0.126	0.000	0.000	0.000	0.000
126	B	307	ASP	-1	-0.853	-0.934	51.589	-5.499	-5.499	0.000	0.000	0.000	0.000
127	B	308	SER	0	-0.088	-0.052	50.626	-0.072	-0.072	0.000	0.000	0.000	0.000
128	B	309	GLY	0	0.004	0.003	48.044	-0.105	-0.105	0.000	0.000	0.000	0.000
129	B	310	VAL	0	-0.047	-0.011	46.739	-0.173	-0.173	0.000	0.000	0.000	0.000
130	B	311	MET	0	-0.023	-0.013	44.854	0.069	0.069	0.000	0.000	0.000	0.000
131	B	312	VAL	0	0.008	0.007	46.787	-0.090	-0.090	0.000	0.000	0.000	0.000
132	B	313	ILE	0	-0.039	-0.018	46.041	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	314	GLU	-1	-0.816	-0.923	49.350	-5.440	-5.440	0.000	0.000	0.000	0.000
134	B	315	LEU	0	-0.023	0.002	52.772	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	316	GLN	0	0.042	0.021	54.759	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	317	SER	0	-0.057	-0.038	57.427	0.036	0.036	0.000	0.000	0.000	0.000
137	B	318	HIS	1	0.820	0.912	56.658	5.381	5.381	0.000	0.000	0.000	0.000
138	B	319	LYS	1	1.033	1.012	58.434	4.774	4.774	0.000	0.000	0.000	0.000
139	B	320	GLU	-1	-0.791	-0.888	56.740	-5.267	-5.267	0.000	0.000	0.000	0.000
140	B	321	GLU	-1	-0.933	-0.962	59.761	-4.820	-4.820	0.000	0.000	0.000	0.000
141	B	322	GLU	-1	-0.930	-0.974	63.130	-4.655	-4.655	0.000	0.000	0.000	0.000
142	B	323	MET	0	-0.087	-0.036	59.994	0.023	0.023	0.000	0.000	0.000	0.000
143	B	324	VAL	0	-0.009	0.002	63.014	0.008	0.008	0.000	0.000	0.000	0.000
144	B	325	ALA	0	0.025	0.022	64.830	0.030	0.030	0.000	0.000	0.000	0.000
145	B	326	SER	0	-0.020	-0.013	64.556	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	327	ALA	0	0.035	0.003	62.823	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	328	LEU	0	-0.015	-0.002	64.643	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	329	GLU	-1	-0.890	-0.951	67.942	-4.287	-4.287	0.000	0.000	0.000	0.000
149	B	330	THR	0	-0.029	-0.005	63.490	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	331	VAL	0	-0.018	-0.021	64.907	0.010	0.010	0.000	0.000	0.000	0.000
151	B	332	SER	0	-0.029	-0.032	67.183	0.041	0.041	0.000	0.000	0.000	0.000
152	B	333	GLU	-1	-0.981	-0.967	69.244	-4.405	-4.405	0.000	0.000	0.000	0.000
153	B	334	LYS	1	0.869	0.933	65.630	4.651	4.651	0.000	0.000	0.000	0.000
154	B	335	GLY	0	-0.022	0.019	68.904	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	336	SER	0	-0.035	-0.039	67.231	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	337	LEU	0	-0.014	0.000	61.557	-0.031	-0.031	0.000	0.000	0.000	0.000
157	B	338	THR	0	0.046	0.027	58.603	-0.054	-0.054	0.000	0.000	0.000	0.000
158	B	339	SER	0	0.008	-0.026	55.678	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	340	GLU	-1	-0.923	-0.967	52.317	-5.822	-5.822	0.000	0.000	0.000	0.000
160	B	341	GLU	-1	-0.889	-0.930	55.850	-5.004	-5.004	0.000	0.000	0.000	0.000
161	B	342	PHE	0	0.016	0.016	58.364	0.011	0.011	0.000	0.000	0.000	0.000
162	B	343	ALA	0	0.009	-0.004	54.170	0.014	0.014	0.000	0.000	0.000	0.000
163	B	344	LYS	1	0.931	0.953	54.913	5.447	5.447	0.000	0.000	0.000	0.000
164	B	345	LEU	0	-0.050	-0.020	56.791	0.017	0.017	0.000	0.000	0.000	0.000
165	B	346	VAL	0	-0.024	-0.007	58.884	0.038	0.038	0.000	0.000	0.000	0.000
166	B	347	GLY	0	-0.020	0.016	55.538	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	348	MET	0	-0.041	-0.019	53.390	-0.011	-0.011	0.000	0.000	0.000	0.000
168	B	349	SER	0	0.018	0.003	49.109	0.014	0.014	0.000	0.000	0.000	0.000
169	B	350	VAL	0	0.099	0.029	50.347	0.073	0.073	0.000	0.000	0.000	0.000
170	B	351	LEU	0	-0.039	-0.015	46.768	0.077	0.077	0.000	0.000	0.000	0.000
171	B	352	LEU	0	0.014	-0.009	49.932	0.064	0.064	0.000	0.000	0.000	0.000
172	B	353	ALA	0	0.047	0.040	52.840	0.105	0.105	0.000	0.000	0.000	0.000
173	B	354	LYS	1	0.972	0.979	53.040	5.701	5.701	0.000	0.000	0.000	0.000
174	B	355	GLU	-1	-0.883	-0.922	52.224	-5.649	-5.649	0.000	0.000	0.000	0.000
175	B	356	ARG	1	0.901	0.947	55.849	5.299	5.299	0.000	0.000	0.000	0.000
176	B	357	LEU	0	0.026	0.010	58.646	0.092	0.092	0.000	0.000	0.000	0.000
177	B	358	LEU	0	0.019	0.008	56.146	0.074	0.074	0.000	0.000	0.000	0.000
178	B	359	LEU	0	-0.061	-0.012	59.695	0.063	0.063	0.000	0.000	0.000	0.000
179	B	360	ALA	0	0.058	0.012	61.355	0.075	0.075	0.000	0.000	0.000	0.000
180	B	361	GLU	-1	-0.816	-0.849	62.478	-4.831	-4.831	0.000	0.000	0.000	0.000
181	B	362	LYS	1	0.904	0.953	59.691	5.134	5.134	0.000	0.000	0.000	0.000
182	B	363	MET	0	-0.093	-0.034	64.659	0.026	0.026	0.000	0.000	0.000	0.000
183	B	364	GLY	0	0.008	0.012	67.306	0.072	0.072	0.000	0.000	0.000	0.000
184	B	365	HIS	0	0.022	0.010	67.966	0.084	0.084	0.000	0.000	0.000	0.000
185	B	366	LEU	0	-0.023	-0.005	64.293	0.030	0.030	0.000	0.000	0.000	0.000
186	B	367	CYS	0	-0.048	-0.008	67.488	-0.012	-0.012	0.000	0.000	0.000	0.000
187	B	368	ARG	1	0.817	0.845	60.088	4.945	4.945	0.000	0.000	0.000	0.000
188	B	369	ASP	-1	-0.912	-0.954	65.130	-4.578	-4.578	0.000	0.000	0.000	0.000
189	B	370	ASP	-1	-0.978	-0.980	60.792	-5.153	-5.153	0.000	0.000	0.000	0.000
190	B	371	SER	0	0.038	0.023	62.734	0.051	0.051	0.000	0.000	0.000	0.000
191	B	372	VAL	0	-0.014	-0.024	60.856	-0.078	-0.078	0.000	0.000	0.000	0.000
192	B	373	GLU	-1	-0.935	-0.960	60.232	-4.778	-4.778	0.000	0.000	0.000	0.000
193	B	374	GLY	0	0.002	0.013	59.404	-0.063	-0.063	0.000	0.000	0.000	0.000
194	B	375	LEU	0	-0.048	-0.018	58.027	0.061	0.061	0.000	0.000	0.000	0.000
195	B	376	ARG	1	0.891	0.934	60.629	4.721	4.721	0.000	0.000	0.000	0.000
196	B	377	PHE	0	-0.048	-0.023	59.624	0.011	0.011	0.000	0.000	0.000	0.000
197	B	378	TYR	0	0.074	0.022	64.934	0.003	0.003	0.000	0.000	0.000	0.000
198	B	379	PRO	0	0.057	0.031	68.609	-0.024	-0.024	0.000	0.000	0.000	0.000
199	B	380	ASN	0	-0.024	-0.035	70.871	0.041	0.041	0.000	0.000	0.000	0.000
200	B	381	LEU	0	-0.015	-0.024	72.296	0.048	0.048	0.000	0.000	0.000	0.000
201	B	382	PHE	0	-0.005	0.007	72.281	0.059	0.059	0.000	0.000	0.000	0.000
202	B	383	MET	0	-0.058	-0.015	73.948	0.054	0.054	0.000	0.000	0.000	0.000
203	B	384	THR	0	-0.027	-0.011	76.583	0.022	0.022	0.000	0.000	0.000	0.000
204	B	385	GLN	0	-0.004	0.004	79.081	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:172:LYS)