FMO DATABASE

FMODB ID: LZ179

Calculation Name: 4JKM-C-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKM

Chain ID: C

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3072514.484085
FMO2-HF: Nuclear repulsion	2977142.231555
FMO2-HF: Total energy	-95372.25253
FMO2-MP2: Total energy	-95652.690271

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(C:111:LYS)

Summations of interaction energy for fragment #1(C:111: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.
-55.044	-49.504	0.02	-2.468	-3.09	-0.009

Interaction energy analysis for fragmet #1(C:111:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.950

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	C	113	ILE	0	0.060	0.047	3.490	1.381	5.460	-0.016	-2.002	-2.061	-0.006
4	C	114	ALA	0	0.012	-0.013	5.560	3.197	3.197	0.000	0.000	0.000	0.000
5	C	115	TYR	0	-0.002	0.006	3.228	1.346	2.506	0.036	-0.314	-0.881	-0.002
6	C	116	PRO	0	-0.034	0.013	3.824	-14.368	-14.104	0.001	-0.148	-0.116	-0.001
7	C	117	ILE	0	0.062	0.017	5.652	2.650	2.650	0.000	0.000	0.000	0.000
8	C	118	ALA	0	-0.031	-0.015	8.076	3.289	3.289	0.000	0.000	0.000	0.000
9	C	119	VAL	0	0.004	0.020	10.570	-0.862	-0.862	0.000	0.000	0.000	0.000
10	C	120	GLU	-1	-0.784	-0.924	13.498	-18.355	-18.355	0.000	0.000	0.000	0.000
11	C	121	ALA	0	0.011	0.004	15.553	0.137	0.137	0.000	0.000	0.000	0.000
12	C	122	LEU	0	0.005	0.014	19.215	0.227	0.227	0.000	0.000	0.000	0.000
13	C	123	SER	0	-0.030	-0.019	22.636	-0.034	-0.034	0.000	0.000	0.000	0.000
14	C	124	LEU	0	0.022	0.010	25.224	0.160	0.160	0.000	0.000	0.000	0.000
15	C	125	ILE	0	-0.038	-0.004	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
16	C	126	TYR	0	0.026	0.012	29.589	0.326	0.326	0.000	0.000	0.000	0.000
17	C	127	ASN	0	0.098	0.034	32.902	-0.274	-0.274	0.000	0.000	0.000	0.000
18	C	128	LYS	1	0.904	0.950	32.660	9.733	9.733	0.000	0.000	0.000	0.000
19	C	129	ASP	-1	-0.893	-0.939	36.706	-8.068	-8.068	0.000	0.000	0.000	0.000
20	C	130	LEU	0	-0.086	-0.053	39.135	0.244	0.244	0.000	0.000	0.000	0.000
21	C	131	LEU	0	-0.051	-0.032	37.411	0.115	0.115	0.000	0.000	0.000	0.000
22	C	132	PRO	0	-0.008	0.012	37.834	-0.216	-0.216	0.000	0.000	0.000	0.000
23	C	133	ASN	0	-0.025	-0.024	38.244	-0.292	-0.292	0.000	0.000	0.000	0.000
24	C	134	PRO	0	-0.019	0.013	34.104	0.146	0.146	0.000	0.000	0.000	0.000
25	C	135	PRO	0	0.052	0.020	36.641	-0.029	-0.029	0.000	0.000	0.000	0.000
26	C	136	LYS	1	0.988	0.988	34.404	8.657	8.657	0.000	0.000	0.000	0.000
27	C	137	THR	0	-0.046	0.006	35.476	-0.167	-0.167	0.000	0.000	0.000	0.000
28	C	138	TRP	0	0.024	0.005	31.750	0.174	0.174	0.000	0.000	0.000	0.000
29	C	139	GLU	-1	-0.839	-0.946	37.499	-8.092	-8.092	0.000	0.000	0.000	0.000
30	C	140	GLU	-1	-0.920	-0.958	40.163	-7.694	-7.694	0.000	0.000	0.000	0.000
31	C	141	ILE	0	-0.003	-0.001	36.155	0.165	0.165	0.000	0.000	0.000	0.000
32	C	142	PRO	0	0.001	0.008	40.783	0.106	0.106	0.000	0.000	0.000	0.000
33	C	143	ALA	0	-0.039	-0.021	43.795	0.172	0.172	0.000	0.000	0.000	0.000
34	C	144	LEU	0	0.038	0.013	40.327	0.105	0.105	0.000	0.000	0.000	0.000
35	C	145	ASP	-1	-0.832	-0.932	42.354	-7.441	-7.441	0.000	0.000	0.000	0.000
36	C	146	LYS	1	0.953	0.965	43.907	6.550	6.550	0.000	0.000	0.000	0.000
37	C	147	GLU	-1	-0.979	-0.973	46.709	-6.741	-6.741	0.000	0.000	0.000	0.000
38	C	148	LEU	0	0.038	0.021	42.028	0.122	0.122	0.000	0.000	0.000	0.000
39	C	149	LYS	1	0.893	0.948	44.147	7.107	7.107	0.000	0.000	0.000	0.000
40	C	150	ALA	0	-0.037	-0.011	47.273	0.083	0.083	0.000	0.000	0.000	0.000
41	C	151	LYS	1	0.895	0.946	47.591	6.568	6.568	0.000	0.000	0.000	0.000
42	C	152	GLY	0	-0.006	0.007	48.011	-0.027	-0.027	0.000	0.000	0.000	0.000
43	C	153	LYS	1	0.831	0.932	42.137	7.445	7.445	0.000	0.000	0.000	0.000
44	C	154	SER	0	0.052	0.028	40.567	0.042	0.042	0.000	0.000	0.000	0.000
45	C	155	ALA	0	0.037	0.034	39.982	-0.119	-0.119	0.000	0.000	0.000	0.000
46	C	156	LEU	0	-0.015	-0.005	33.363	-0.224	-0.224	0.000	0.000	0.000	0.000
47	C	157	MET	0	0.029	0.017	35.090	0.170	0.170	0.000	0.000	0.000	0.000
48	C	158	PHE	0	0.002	-0.014	29.697	-0.257	-0.257	0.000	0.000	0.000	0.000
49	C	159	ASN	0	0.033	0.017	26.694	0.646	0.646	0.000	0.000	0.000	0.000
50	C	160	LEU	0	-0.004	-0.002	30.032	-0.173	-0.173	0.000	0.000	0.000	0.000
51	C	161	GLN	0	0.031	0.012	30.014	0.050	0.050	0.000	0.000	0.000	0.000
52	C	162	GLU	-1	-0.981	-0.992	25.113	-12.015	-12.015	0.000	0.000	0.000	0.000
53	C	163	PRO	0	0.004	-0.006	24.704	-0.147	-0.147	0.000	0.000	0.000	0.000
54	C	164	TYR	0	0.001	0.003	18.677	0.173	0.173	0.000	0.000	0.000	0.000
55	C	165	PHE	0	0.025	0.007	23.795	-0.225	-0.225	0.000	0.000	0.000	0.000
56	C	166	THR	0	0.004	0.008	26.658	0.087	0.087	0.000	0.000	0.000	0.000
57	C	167	TRP	0	-0.031	-0.007	24.672	0.541	0.541	0.000	0.000	0.000	0.000
58	C	168	PRO	0	-0.004	0.003	25.704	0.155	0.155	0.000	0.000	0.000	0.000
59	C	169	LEU	0	0.024	0.013	28.015	0.165	0.165	0.000	0.000	0.000	0.000
60	C	170	ILE	0	-0.038	-0.013	30.269	0.240	0.240	0.000	0.000	0.000	0.000
61	C	171	ALA	0	0.013	0.011	27.910	0.265	0.265	0.000	0.000	0.000	0.000
62	C	172	ALA	0	-0.014	-0.005	29.920	-0.162	-0.162	0.000	0.000	0.000	0.000
63	C	173	ASP	-1	-0.927	-0.963	31.346	-8.680	-8.680	0.000	0.000	0.000	0.000
64	C	174	GLY	0	0.005	-0.006	32.201	0.161	0.161	0.000	0.000	0.000	0.000
65	C	175	GLY	0	-0.041	-0.004	30.718	0.075	0.075	0.000	0.000	0.000	0.000
66	C	176	TYR	0	-0.044	-0.030	26.328	-0.238	-0.238	0.000	0.000	0.000	0.000
67	C	177	ALA	0	0.003	-0.002	23.051	0.307	0.307	0.000	0.000	0.000	0.000
68	C	178	PHE	0	0.000	-0.010	21.860	0.239	0.239	0.000	0.000	0.000	0.000
69	C	179	LYS	1	0.973	1.006	23.814	9.740	9.740	0.000	0.000	0.000	0.000
70	C	180	TYR	0	-0.011	-0.009	18.679	-0.503	-0.503	0.000	0.000	0.000	0.000
71	C	181	GLU	-1	-0.909	-0.960	23.505	-10.326	-10.326	0.000	0.000	0.000	0.000
72	C	182	ASN	0	-0.044	-0.035	23.436	0.135	0.135	0.000	0.000	0.000	0.000
73	C	183	GLY	0	0.018	0.016	19.804	-0.192	-0.192	0.000	0.000	0.000	0.000
74	C	184	LYS	1	0.874	0.936	19.080	12.246	12.246	0.000	0.000	0.000	0.000
75	C	185	TYR	0	0.053	0.018	17.304	-0.214	-0.214	0.000	0.000	0.000	0.000
76	C	186	ASP	-1	-0.863	-0.926	22.009	-10.346	-10.346	0.000	0.000	0.000	0.000
77	C	187	ILE	0	-0.059	-0.044	22.817	0.040	0.040	0.000	0.000	0.000	0.000
78	C	188	LYS	1	0.907	0.949	25.194	9.890	9.890	0.000	0.000	0.000	0.000
79	C	189	ASP	-1	-0.858	-0.914	28.125	-9.719	-9.719	0.000	0.000	0.000	0.000
80	C	190	VAL	0	0.032	0.008	27.016	-0.462	-0.462	0.000	0.000	0.000	0.000
81	C	191	GLY	0	0.015	0.024	28.481	0.368	0.368	0.000	0.000	0.000	0.000
82	C	192	VAL	0	-0.018	-0.029	28.339	0.003	0.003	0.000	0.000	0.000	0.000
83	C	193	ASP	-1	-0.798	-0.904	30.843	-8.088	-8.088	0.000	0.000	0.000	0.000
84	C	194	ASN	0	-0.038	-0.007	32.265	0.395	0.395	0.000	0.000	0.000	0.000
85	C	195	ALA	0	0.015	-0.001	35.210	0.080	0.080	0.000	0.000	0.000	0.000
86	C	196	GLY	0	0.047	0.023	35.677	0.123	0.123	0.000	0.000	0.000	0.000
87	C	197	ALA	0	0.028	0.016	32.500	-0.055	-0.055	0.000	0.000	0.000	0.000
88	C	198	LYS	1	0.935	0.960	34.089	7.845	7.845	0.000	0.000	0.000	0.000
89	C	199	ALA	0	-0.053	-0.005	37.405	0.149	0.149	0.000	0.000	0.000	0.000
90	C	200	GLY	0	0.050	0.027	34.705	0.084	0.084	0.000	0.000	0.000	0.000
91	C	201	LEU	0	0.005	0.004	34.186	0.021	0.021	0.000	0.000	0.000	0.000
92	C	202	THR	0	-0.009	-0.039	36.150	0.126	0.126	0.000	0.000	0.000	0.000
93	C	203	PHE	0	0.025	0.027	37.679	0.147	0.147	0.000	0.000	0.000	0.000
94	C	204	LEU	0	-0.005	-0.009	33.435	0.023	0.023	0.000	0.000	0.000	0.000
95	C	205	VAL	0	-0.006	-0.012	37.603	0.076	0.076	0.000	0.000	0.000	0.000
96	C	206	ASP	-1	-0.882	-0.940	40.096	-7.132	-7.132	0.000	0.000	0.000	0.000
97	C	207	LEU	0	-0.031	-0.024	38.217	0.186	0.186	0.000	0.000	0.000	0.000
98	C	208	ILE	0	0.012	0.031	37.459	0.033	0.033	0.000	0.000	0.000	0.000
99	C	209	LYS	1	0.941	0.965	41.822	7.171	7.171	0.000	0.000	0.000	0.000
100	C	210	ASN	0	-0.071	-0.030	44.805	0.313	0.313	0.000	0.000	0.000	0.000
101	C	211	LYS	1	0.838	0.920	44.907	6.803	6.803	0.000	0.000	0.000	0.000
102	C	212	HIS	0	-0.075	-0.040	41.971	0.092	0.092	0.000	0.000	0.000	0.000
103	C	213	MET	0	-0.023	0.005	35.732	-0.251	-0.251	0.000	0.000	0.000	0.000
104	C	214	ASN	0	0.009	-0.005	39.083	0.294	0.294	0.000	0.000	0.000	0.000
105	C	215	ALA	0	0.039	0.011	37.840	-0.245	-0.245	0.000	0.000	0.000	0.000
106	C	216	ASP	-1	-0.923	-0.955	36.810	-8.014	-8.014	0.000	0.000	0.000	0.000
107	C	217	THR	0	-0.093	-0.033	34.042	-0.072	-0.072	0.000	0.000	0.000	0.000
108	C	218	ASP	-1	-0.740	-0.864	31.113	-9.748	-9.748	0.000	0.000	0.000	0.000
109	C	219	TYR	0	-0.005	-0.019	24.719	-0.178	-0.178	0.000	0.000	0.000	0.000
110	C	220	SER	0	0.014	0.008	29.609	-0.107	-0.107	0.000	0.000	0.000	0.000
111	C	221	ILE	0	-0.040	-0.033	31.483	0.130	0.130	0.000	0.000	0.000	0.000
112	C	222	ALA	0	-0.004	0.007	31.706	0.203	0.203	0.000	0.000	0.000	0.000
113	C	223	GLU	-1	-0.925	-0.955	27.464	-11.470	-11.470	0.000	0.000	0.000	0.000
114	C	224	ALA	0	-0.011	-0.009	31.470	0.124	0.124	0.000	0.000	0.000	0.000
115	C	225	ALA	0	0.048	0.025	34.470	0.167	0.167	0.000	0.000	0.000	0.000
116	C	226	PHE	0	-0.039	-0.030	31.285	0.188	0.188	0.000	0.000	0.000	0.000
117	C	227	ASN	0	-0.058	-0.044	30.377	-0.087	-0.087	0.000	0.000	0.000	0.000
118	C	228	LYS	1	0.889	0.968	34.008	8.551	8.551	0.000	0.000	0.000	0.000
119	C	229	GLY	0	0.022	0.028	37.224	0.213	0.213	0.000	0.000	0.000	0.000
120	C	230	GLU	-1	-0.930	-0.982	38.621	-7.704	-7.704	0.000	0.000	0.000	0.000
121	C	231	THR	0	-0.046	-0.028	35.600	0.124	0.124	0.000	0.000	0.000	0.000
122	C	232	ALA	0	-0.025	-0.008	37.541	-0.103	-0.103	0.000	0.000	0.000	0.000
123	C	233	MET	0	-0.035	-0.036	33.848	-0.238	-0.238	0.000	0.000	0.000	0.000
124	C	234	THR	0	0.010	-0.004	29.472	-0.017	-0.017	0.000	0.000	0.000	0.000
125	C	235	ILE	0	-0.001	0.000	27.107	-0.192	-0.192	0.000	0.000	0.000	0.000
126	C	236	ASN	0	0.041	-0.010	24.227	-0.587	-0.587	0.000	0.000	0.000	0.000
127	C	237	GLY	0	0.045	0.027	21.022	0.036	0.036	0.000	0.000	0.000	0.000
128	C	238	PRO	0	-0.004	-0.022	18.255	0.298	0.298	0.000	0.000	0.000	0.000
129	C	239	TRP	0	-0.028	-0.009	18.267	-0.268	-0.268	0.000	0.000	0.000	0.000
130	C	240	ALA	0	-0.001	0.012	19.971	0.208	0.208	0.000	0.000	0.000	0.000
131	C	241	TRP	0	0.009	-0.001	20.790	0.370	0.370	0.000	0.000	0.000	0.000
132	C	242	SER	0	0.079	0.033	22.443	0.294	0.294	0.000	0.000	0.000	0.000
133	C	243	ASN	0	-0.058	-0.035	24.405	0.102	0.102	0.000	0.000	0.000	0.000
134	C	244	ILE	0	0.041	0.033	27.075	0.451	0.451	0.000	0.000	0.000	0.000
135	C	245	ASP	-1	-0.874	-0.934	26.019	-11.645	-11.645	0.000	0.000	0.000	0.000
136	C	246	THR	0	-0.137	-0.079	27.785	0.465	0.465	0.000	0.000	0.000	0.000
137	C	247	SER	0	-0.036	-0.006	30.359	0.313	0.313	0.000	0.000	0.000	0.000
138	C	248	LYS	1	0.827	0.918	31.804	10.137	10.137	0.000	0.000	0.000	0.000
139	C	249	VAL	0	0.087	0.052	32.338	0.307	0.307	0.000	0.000	0.000	0.000
140	C	250	ASN	0	-0.023	-0.001	32.907	-0.590	-0.590	0.000	0.000	0.000	0.000
141	C	251	TYR	0	0.069	0.043	25.793	0.084	0.084	0.000	0.000	0.000	0.000
142	C	252	GLY	0	-0.013	-0.018	29.657	0.028	0.028	0.000	0.000	0.000	0.000
143	C	253	VAL	0	-0.038	0.000	24.486	0.087	0.087	0.000	0.000	0.000	0.000
144	C	254	THR	0	0.010	0.002	26.505	-0.227	-0.227	0.000	0.000	0.000	0.000
145	C	255	VAL	0	-0.011	-0.021	27.607	-0.199	-0.199	0.000	0.000	0.000	0.000
146	C	256	LEU	0	-0.017	-0.007	26.079	0.365	0.365	0.000	0.000	0.000	0.000
147	C	257	PRO	0	-0.017	0.006	29.556	0.084	0.084	0.000	0.000	0.000	0.000
148	C	258	THR	0	-0.042	-0.034	32.537	-0.105	-0.105	0.000	0.000	0.000	0.000
149	C	259	PHE	0	0.051	0.008	34.025	0.245	0.245	0.000	0.000	0.000	0.000
150	C	260	LYS	1	0.940	0.978	35.867	7.910	7.910	0.000	0.000	0.000	0.000
151	C	261	GLY	0	-0.023	-0.004	37.410	0.024	0.024	0.000	0.000	0.000	0.000
152	C	262	GLN	0	0.002	0.006	32.971	-0.257	-0.257	0.000	0.000	0.000	0.000
153	C	263	PRO	0	-0.026	-0.021	29.004	0.018	0.018	0.000	0.000	0.000	0.000
154	C	264	SER	0	0.012	0.004	28.740	0.058	0.058	0.000	0.000	0.000	0.000
155	C	265	LYS	1	0.886	0.947	25.302	10.868	10.868	0.000	0.000	0.000	0.000
156	C	266	PRO	0	0.002	0.000	22.838	0.054	0.054	0.000	0.000	0.000	0.000
157	C	267	PHE	0	0.015	-0.005	19.443	-0.342	-0.342	0.000	0.000	0.000	0.000
158	C	268	VAL	0	-0.008	0.014	15.837	-0.371	-0.371	0.000	0.000	0.000	0.000
159	C	269	GLY	0	-0.005	-0.016	14.522	-0.358	-0.358	0.000	0.000	0.000	0.000
160	C	270	VAL	0	-0.001	-0.018	9.306	-0.389	-0.389	0.000	0.000	0.000	0.000
161	C	271	LEU	0	-0.011	0.005	9.034	-3.268	-3.268	0.000	0.000	0.000	0.000
162	C	272	SER	0	0.016	0.029	8.949	-1.066	-1.066	0.000	0.000	0.000	0.000
163	C	273	ALA	0	-0.013	-0.018	4.663	0.274	0.311	-0.001	-0.004	-0.032	0.000
164	C	274	GLY	0	-0.046	-0.009	5.968	-0.961	-0.961	0.000	0.000	0.000	0.000
165	C	275	ILE	0	0.063	0.026	8.121	1.797	1.797	0.000	0.000	0.000	0.000
166	C	276	ASN	0	-0.017	-0.002	10.086	-0.863	-0.863	0.000	0.000	0.000	0.000
167	C	277	ALA	0	-0.014	-0.016	11.219	1.025	1.025	0.000	0.000	0.000	0.000
168	C	278	ALA	0	-0.023	-0.008	7.750	0.216	0.216	0.000	0.000	0.000	0.000
169	C	279	SER	0	-0.028	-0.019	8.740	0.637	0.637	0.000	0.000	0.000	0.000
170	C	280	PRO	0	-0.009	0.009	7.179	-2.542	-2.542	0.000	0.000	0.000	0.000
171	C	281	ASN	0	-0.024	-0.028	7.265	3.525	3.525	0.000	0.000	0.000	0.000
172	C	282	LYS	1	0.900	0.954	9.000	19.863	19.863	0.000	0.000	0.000	0.000
173	C	283	GLU	-1	-0.843	-0.918	8.030	-34.368	-34.368	0.000	0.000	0.000	0.000
174	C	284	LEU	0	-0.017	-0.013	11.465	2.303	2.303	0.000	0.000	0.000	0.000
175	C	285	ALA	0	0.013	0.016	14.229	-0.286	-0.286	0.000	0.000	0.000	0.000
176	C	302	VAL	0	0.079	0.024	15.305	-0.175	-0.175	0.000	0.000	0.000	0.000
177	C	303	ASN	0	0.002	-0.002	9.837	0.894	0.894	0.000	0.000	0.000	0.000
178	C	304	LYS	1	0.792	0.892	9.624	24.766	24.766	0.000	0.000	0.000	0.000
179	C	305	ASP	-1	-0.936	-0.958	11.537	-17.114	-17.114	0.000	0.000	0.000	0.000
180	C	306	LYS	1	1.030	1.018	10.323	26.466	26.466	0.000	0.000	0.000	0.000
181	C	307	PRO	0	-0.083	-0.047	9.011	0.697	0.697	0.000	0.000	0.000	0.000
182	C	308	LEU	0	0.059	0.029	11.674	0.223	0.223	0.000	0.000	0.000	0.000
183	C	309	GLY	0	0.054	0.028	14.431	0.990	0.990	0.000	0.000	0.000	0.000
184	C	310	ALA	0	-0.109	-0.050	12.965	0.505	0.505	0.000	0.000	0.000	0.000
185	C	311	VAL	0	-0.016	-0.026	10.801	0.450	0.450	0.000	0.000	0.000	0.000
186	C	312	ALA	0	-0.017	0.024	14.117	0.750	0.750	0.000	0.000	0.000	0.000
187	C	313	LEU	0	-0.055	-0.031	9.441	-1.610	-1.610	0.000	0.000	0.000	0.000
188	C	314	LYS	1	0.871	0.965	13.121	21.248	21.248	0.000	0.000	0.000	0.000
189	C	315	SER	0	0.032	0.016	13.427	-0.521	-0.521	0.000	0.000	0.000	0.000
190	C	316	TYR	0	0.000	0.002	12.736	-2.556	-2.556	0.000	0.000	0.000	0.000
191	C	317	GLU	-1	-0.958	-1.000	11.794	-24.692	-24.692	0.000	0.000	0.000	0.000
192	C	318	GLU	-1	-0.922	-0.952	13.956	-17.406	-17.406	0.000	0.000	0.000	0.000
193	C	319	GLU	-1	-0.927	-0.966	16.924	-16.917	-16.917	0.000	0.000	0.000	0.000
194	C	320	LEU	0	-0.073	-0.041	16.752	0.551	0.551	0.000	0.000	0.000	0.000
195	C	321	ALA	0	0.061	0.023	17.670	0.870	0.870	0.000	0.000	0.000	0.000
196	C	322	LYN	0	-0.030	-0.029	14.689	-0.834	-0.834	0.000	0.000	0.000	0.000
197	C	323	ASP	-1	-0.845	-0.923	20.359	-12.730	-12.730	0.000	0.000	0.000	0.000
198	C	324	PRO	0	0.026	-0.016	23.153	-0.325	-0.325	0.000	0.000	0.000	0.000
199	C	325	ARG	1	0.904	0.963	22.932	13.100	13.100	0.000	0.000	0.000	0.000
200	C	326	ILE	0	0.009	0.005	17.881	-0.318	-0.318	0.000	0.000	0.000	0.000
201	C	327	ALA	0	0.010	-0.001	20.552	-0.452	-0.452	0.000	0.000	0.000	0.000
202	C	328	ALA	0	0.011	0.023	22.416	0.211	0.211	0.000	0.000	0.000	0.000
203	C	329	THR	0	-0.033	-0.006	18.564	0.115	0.115	0.000	0.000	0.000	0.000
204	C	330	MET	0	-0.015	-0.022	16.306	-0.194	-0.194	0.000	0.000	0.000	0.000
205	C	331	GLU	-1	-0.883	-0.942	20.250	-11.443	-11.443	0.000	0.000	0.000	0.000
206	C	332	ASN	0	-0.064	-0.047	22.948	0.613	0.613	0.000	0.000	0.000	0.000
207	C	333	ALA	0	-0.015	0.005	18.183	-0.148	-0.148	0.000	0.000	0.000	0.000
208	C	334	GLN	0	0.003	-0.006	20.208	0.337	0.337	0.000	0.000	0.000	0.000
209	C	335	LYS	1	0.865	0.948	21.683	11.431	11.431	0.000	0.000	0.000	0.000
210	C	336	GLY	0	0.057	0.031	22.802	0.549	0.549	0.000	0.000	0.000	0.000
211	C	337	GLU	-1	-0.838	-0.903	21.877	-12.885	-12.885	0.000	0.000	0.000	0.000
212	C	338	ILE	0	0.025	-0.001	16.385	-0.533	-0.533	0.000	0.000	0.000	0.000
213	C	339	MET	0	-0.034	-0.008	15.771	0.501	0.501	0.000	0.000	0.000	0.000
214	C	340	PRO	0	0.037	0.019	16.191	-0.835	-0.835	0.000	0.000	0.000	0.000
215	C	341	ASN	0	-0.043	-0.029	12.464	0.233	0.233	0.000	0.000	0.000	0.000
216	C	342	ILE	0	0.002	0.014	14.191	-0.244	-0.244	0.000	0.000	0.000	0.000
217	C	343	PRO	0	0.050	0.022	16.363	-0.053	-0.053	0.000	0.000	0.000	0.000
218	C	344	GLN	0	0.027	-0.009	17.497	-0.074	-0.074	0.000	0.000	0.000	0.000
219	C	345	MET	0	0.030	0.025	17.929	0.739	0.739	0.000	0.000	0.000	0.000
220	C	346	SER	0	-0.049	-0.008	18.989	0.413	0.413	0.000	0.000	0.000	0.000
221	C	347	ALA	0	0.031	0.002	20.549	0.294	0.294	0.000	0.000	0.000	0.000
222	C	348	PHE	0	0.033	0.030	22.374	0.374	0.374	0.000	0.000	0.000	0.000
223	C	349	TRP	0	0.012	-0.009	18.367	0.610	0.610	0.000	0.000	0.000	0.000
224	C	350	TYR	0	-0.048	-0.034	21.266	0.312	0.312	0.000	0.000	0.000	0.000
225	C	351	ALA	0	0.031	0.033	26.333	0.367	0.367	0.000	0.000	0.000	0.000
226	C	352	VAL	0	0.048	0.022	26.749	0.345	0.345	0.000	0.000	0.000	0.000
227	C	353	ARG	1	0.932	0.968	23.517	11.774	11.774	0.000	0.000	0.000	0.000
228	C	354	THR	0	-0.026	-0.030	28.897	0.283	0.283	0.000	0.000	0.000	0.000
229	C	355	ALA	0	0.026	0.034	31.520	0.322	0.322	0.000	0.000	0.000	0.000
230	C	356	VAL	0	0.005	-0.009	30.575	0.260	0.260	0.000	0.000	0.000	0.000
231	C	357	ILE	0	-0.020	0.001	32.079	0.272	0.272	0.000	0.000	0.000	0.000
232	C	358	ASN	0	-0.006	-0.013	34.723	0.338	0.338	0.000	0.000	0.000	0.000
233	C	359	ALA	0	0.025	0.025	36.927	0.235	0.235	0.000	0.000	0.000	0.000
234	C	360	ALA	0	-0.019	-0.004	36.722	0.199	0.199	0.000	0.000	0.000	0.000
235	C	361	SER	0	-0.058	-0.023	38.645	0.187	0.187	0.000	0.000	0.000	0.000
236	C	362	GLY	0	-0.028	-0.009	40.914	0.197	0.197	0.000	0.000	0.000	0.000
237	C	363	ARG	1	0.864	0.932	37.457	8.042	8.042	0.000	0.000	0.000	0.000
238	C	364	GLN	0	0.006	0.003	38.125	-0.066	-0.066	0.000	0.000	0.000	0.000
239	C	365	THR	0	-0.028	-0.015	41.474	-0.103	-0.103	0.000	0.000	0.000	0.000
240	C	366	VAL	0	0.029	-0.003	37.898	-0.131	-0.131	0.000	0.000	0.000	0.000
241	C	367	ASP	-1	-0.911	-0.962	38.390	-7.590	-7.590	0.000	0.000	0.000	0.000
242	C	368	GLU	-1	-0.930	-0.972	39.488	-7.109	-7.109	0.000	0.000	0.000	0.000
243	C	369	ALA	0	0.016	0.022	35.873	-0.110	-0.110	0.000	0.000	0.000	0.000
244	C	370	LEU	0	-0.017	-0.018	32.908	-0.199	-0.199	0.000	0.000	0.000	0.000
245	C	371	LYS	1	0.894	0.956	34.417	7.733	7.733	0.000	0.000	0.000	0.000
246	C	372	ASP	-1	-0.838	-0.918	34.957	-8.092	-8.092	0.000	0.000	0.000	0.000
247	C	373	ALA	0	-0.050	-0.029	30.487	-0.213	-0.213	0.000	0.000	0.000	0.000
248	C	374	GLN	0	0.009	0.014	30.360	-0.443	-0.443	0.000	0.000	0.000	0.000
249	C	375	THR	0	-0.055	-0.033	31.479	-0.160	-0.160	0.000	0.000	0.000	0.000
250	C	376	ASN	0	-0.035	-0.022	30.200	0.016	0.016	0.000	0.000	0.000	0.000
251	C	377	SER	0	-0.055	-0.027	26.863	-0.447	-0.447	0.000	0.000	0.000	0.000
252	C	378	SER	0	-0.088	-0.027	27.342	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:111:LYS)