FMO DATABASE

FMODB ID: 943M2

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3075444.467819
FMO2-HF: Nuclear repulsion	2980070.823151
FMO2-HF: Total energy	-95373.644668
FMO2-MP2: Total energy	-95654.114369

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.
-58.454	-52.797	0.016	-2.622	-3.051	-0.01

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 : 0.956 / q_NPA : 0.948

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	0.058	0.045	3.621	2.253	6.292	-0.021	-2.056	-1.961	-0.007
4	C	114	ALA	0	0.008	-0.012	5.608	2.930	2.930	0.000	0.000	0.000	0.000
5	C	115	TYR	0	-0.008	0.004	3.134	0.704	1.934	0.036	-0.368	-0.898	-0.002
6	C	116	PRO	0	-0.034	0.012	3.721	-15.523	-15.175	0.002	-0.194	-0.157	-0.001
7	C	117	ILE	0	0.046	0.013	5.551	2.348	2.348	0.000	0.000	0.000	0.000
8	C	118	ALA	0	-0.031	-0.009	7.916	3.499	3.499	0.000	0.000	0.000	0.000
9	C	119	VAL	0	0.009	0.014	10.459	-0.860	-0.860	0.000	0.000	0.000	0.000
10	C	120	GLU	-1	-0.753	-0.879	13.388	-18.566	-18.566	0.000	0.000	0.000	0.000
11	C	121	ALA	0	0.011	0.001	15.484	0.126	0.126	0.000	0.000	0.000	0.000
12	C	122	LEU	0	0.003	0.012	19.142	0.259	0.259	0.000	0.000	0.000	0.000
13	C	123	SER	0	-0.018	-0.013	22.578	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	124	LEU	0	0.022	0.012	25.158	0.177	0.177	0.000	0.000	0.000	0.000
15	C	125	ILE	0	-0.042	-0.006	25.573	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	126	TYR	0	0.014	0.007	29.550	0.327	0.327	0.000	0.000	0.000	0.000
17	C	127	ASN	0	0.090	0.033	32.872	-0.168	-0.168	0.000	0.000	0.000	0.000
18	C	128	LYS	1	0.892	0.937	31.766	10.039	10.039	0.000	0.000	0.000	0.000
19	C	129	ASP	-1	-0.858	-0.908	36.666	-8.130	-8.130	0.000	0.000	0.000	0.000
20	C	130	LEU	0	-0.087	-0.043	39.107	0.252	0.252	0.000	0.000	0.000	0.000
21	C	131	LEU	0	-0.056	-0.040	37.156	0.114	0.114	0.000	0.000	0.000	0.000
22	C	132	PRO	0	0.012	0.014	37.778	-0.217	-0.217	0.000	0.000	0.000	0.000
23	C	133	ASN	0	-0.038	-0.022	38.171	-0.286	-0.286	0.000	0.000	0.000	0.000
24	C	134	PRO	0	-0.007	0.016	33.976	0.148	0.148	0.000	0.000	0.000	0.000
25	C	135	PRO	0	0.046	0.020	36.566	-0.046	-0.046	0.000	0.000	0.000	0.000
26	C	136	LYS	1	0.919	0.952	34.676	8.649	8.649	0.000	0.000	0.000	0.000
27	C	137	THR	0	-0.071	-0.029	35.369	-0.167	-0.167	0.000	0.000	0.000	0.000
28	C	138	TRP	0	0.019	-0.011	31.415	0.175	0.175	0.000	0.000	0.000	0.000
29	C	139	GLU	-1	-0.822	-0.939	37.414	-8.179	-8.179	0.000	0.000	0.000	0.000
30	C	140	GLU	-1	-0.826	-0.887	39.565	-7.931	-7.931	0.000	0.000	0.000	0.000
31	C	141	ILE	0	-0.011	-0.009	36.071	0.175	0.175	0.000	0.000	0.000	0.000
32	C	142	PRO	0	0.007	0.011	40.716	0.112	0.112	0.000	0.000	0.000	0.000
33	C	143	ALA	0	-0.040	-0.018	43.720	0.172	0.172	0.000	0.000	0.000	0.000
34	C	144	LEU	0	0.030	0.008	40.265	0.117	0.117	0.000	0.000	0.000	0.000
35	C	145	ASP	-1	-0.750	-0.872	42.205	-7.422	-7.422	0.000	0.000	0.000	0.000
36	C	146	LYS	1	0.959	0.971	43.863	6.591	6.591	0.000	0.000	0.000	0.000
37	C	147	GLU	-1	-0.839	-0.896	46.608	-6.655	-6.655	0.000	0.000	0.000	0.000
38	C	148	LEU	0	0.005	0.002	41.966	0.118	0.118	0.000	0.000	0.000	0.000
39	C	149	LYS	1	0.833	0.908	43.671	7.210	7.210	0.000	0.000	0.000	0.000
40	C	150	ALA	0	-0.056	-0.021	47.249	0.080	0.080	0.000	0.000	0.000	0.000
41	C	151	LYS	1	0.781	0.879	47.382	6.867	6.867	0.000	0.000	0.000	0.000
42	C	152	GLY	0	-0.008	0.009	48.004	-0.026	-0.026	0.000	0.000	0.000	0.000
43	C	153	LYS	1	0.819	0.917	42.133	7.434	7.434	0.000	0.000	0.000	0.000
44	C	154	SER	0	0.059	0.016	39.782	0.147	0.147	0.000	0.000	0.000	0.000
45	C	155	ALA	0	0.005	0.024	39.965	-0.131	-0.131	0.000	0.000	0.000	0.000
46	C	156	LEU	0	-0.014	-0.013	33.443	-0.231	-0.231	0.000	0.000	0.000	0.000
47	C	157	MET	0	0.016	0.007	34.977	0.157	0.157	0.000	0.000	0.000	0.000
48	C	158	PHE	0	0.017	0.001	29.867	-0.236	-0.236	0.000	0.000	0.000	0.000
49	C	159	ASN	0	0.032	0.017	26.805	0.625	0.625	0.000	0.000	0.000	0.000
50	C	160	LEU	0	0.003	-0.003	30.079	-0.193	-0.193	0.000	0.000	0.000	0.000
51	C	161	GLN	0	0.018	-0.001	30.461	0.023	0.023	0.000	0.000	0.000	0.000
52	C	162	GLU	-1	-0.897	-0.932	25.230	-12.238	-12.238	0.000	0.000	0.000	0.000
53	C	163	PRO	0	0.010	0.009	24.723	-0.153	-0.153	0.000	0.000	0.000	0.000
54	C	164	TYR	0	-0.009	-0.004	19.060	0.127	0.127	0.000	0.000	0.000	0.000
55	C	165	PHE	0	0.013	0.003	23.689	-0.230	-0.230	0.000	0.000	0.000	0.000
56	C	166	THR	0	0.014	0.008	26.545	0.081	0.081	0.000	0.000	0.000	0.000
57	C	167	TRP	0	-0.029	-0.013	24.212	0.559	0.559	0.000	0.000	0.000	0.000
58	C	168	PRO	0	-0.003	0.004	25.660	0.132	0.132	0.000	0.000	0.000	0.000
59	C	169	LEU	0	-0.004	0.010	27.742	0.173	0.173	0.000	0.000	0.000	0.000
60	C	170	ILE	0	-0.028	-0.010	29.832	0.246	0.246	0.000	0.000	0.000	0.000
61	C	171	ALA	0	0.035	0.022	27.279	0.267	0.267	0.000	0.000	0.000	0.000
62	C	172	ALA	0	0.006	0.014	29.219	-0.190	-0.190	0.000	0.000	0.000	0.000
63	C	173	ASP	-1	-0.855	-0.919	30.943	-8.704	-8.704	0.000	0.000	0.000	0.000
64	C	174	GLY	0	0.009	-0.002	31.362	0.165	0.165	0.000	0.000	0.000	0.000
65	C	175	GLY	0	-0.042	-0.007	29.963	0.072	0.072	0.000	0.000	0.000	0.000
66	C	176	TYR	0	-0.057	-0.057	25.501	-0.265	-0.265	0.000	0.000	0.000	0.000
67	C	177	ALA	0	-0.011	-0.011	22.411	0.316	0.316	0.000	0.000	0.000	0.000
68	C	178	PHE	0	-0.005	-0.008	21.656	0.260	0.260	0.000	0.000	0.000	0.000
69	C	179	LYS	1	0.875	0.950	22.955	10.076	10.076	0.000	0.000	0.000	0.000
70	C	180	TYR	0	-0.011	-0.012	17.614	-0.499	-0.499	0.000	0.000	0.000	0.000
71	C	181	GLU	-1	-0.816	-0.906	22.521	-10.439	-10.439	0.000	0.000	0.000	0.000
72	C	182	ASN	0	-0.050	-0.042	22.470	0.145	0.145	0.000	0.000	0.000	0.000
73	C	183	GLY	0	0.024	0.028	18.808	-0.189	-0.189	0.000	0.000	0.000	0.000
74	C	184	LYS	1	0.887	0.940	18.110	12.508	12.508	0.000	0.000	0.000	0.000
75	C	185	TYR	0	0.056	0.020	16.353	-0.174	-0.174	0.000	0.000	0.000	0.000
76	C	186	ASP	-1	-0.860	-0.921	21.081	-10.504	-10.504	0.000	0.000	0.000	0.000
77	C	187	ILE	0	-0.051	-0.039	21.599	0.040	0.040	0.000	0.000	0.000	0.000
78	C	188	LYS	1	0.911	0.944	24.569	9.904	9.904	0.000	0.000	0.000	0.000
79	C	189	ASP	-1	-0.852	-0.890	27.379	-9.888	-9.888	0.000	0.000	0.000	0.000
80	C	190	VAL	0	0.013	-0.001	26.476	-0.446	-0.446	0.000	0.000	0.000	0.000
81	C	191	GLY	0	0.034	0.033	27.828	0.370	0.370	0.000	0.000	0.000	0.000
82	C	192	VAL	0	-0.010	-0.026	27.838	0.011	0.011	0.000	0.000	0.000	0.000
83	C	193	ASP	-1	-0.787	-0.890	30.352	-8.033	-8.033	0.000	0.000	0.000	0.000
84	C	194	ASN	0	-0.008	0.012	31.290	0.387	0.387	0.000	0.000	0.000	0.000
85	C	195	ALA	0	0.036	0.011	34.549	0.080	0.080	0.000	0.000	0.000	0.000
86	C	196	GLY	0	0.037	0.020	34.937	0.126	0.126	0.000	0.000	0.000	0.000
87	C	197	ALA	0	0.020	0.012	31.876	-0.054	-0.054	0.000	0.000	0.000	0.000
88	C	198	LYS	1	0.803	0.890	33.515	7.975	7.975	0.000	0.000	0.000	0.000
89	C	199	ALA	0	-0.044	-0.006	36.907	0.155	0.155	0.000	0.000	0.000	0.000
90	C	200	GLY	0	0.048	0.026	34.194	0.091	0.091	0.000	0.000	0.000	0.000
91	C	201	LEU	0	0.017	0.005	33.892	0.033	0.033	0.000	0.000	0.000	0.000
92	C	202	THR	0	-0.006	-0.032	35.807	0.148	0.148	0.000	0.000	0.000	0.000
93	C	203	PHE	0	0.003	0.012	37.666	0.184	0.184	0.000	0.000	0.000	0.000
94	C	204	LEU	0	0.001	-0.002	33.199	0.034	0.034	0.000	0.000	0.000	0.000
95	C	205	VAL	0	0.011	-0.007	37.345	0.087	0.087	0.000	0.000	0.000	0.000
96	C	206	ASP	-1	-0.871	-0.936	39.922	-7.070	-7.070	0.000	0.000	0.000	0.000
97	C	207	LEU	0	-0.029	-0.014	37.943	0.195	0.195	0.000	0.000	0.000	0.000
98	C	208	ILE	0	0.023	0.029	37.284	0.036	0.036	0.000	0.000	0.000	0.000
99	C	209	LYS	1	0.900	0.956	41.763	7.298	7.298	0.000	0.000	0.000	0.000
100	C	210	ASN	0	-0.082	-0.040	44.654	0.311	0.311	0.000	0.000	0.000	0.000
101	C	211	LYS	1	0.856	0.932	44.847	6.822	6.822	0.000	0.000	0.000	0.000
102	C	212	HIS	0	-0.058	-0.046	41.981	0.090	0.090	0.000	0.000	0.000	0.000
103	C	213	MET	0	-0.035	0.006	35.235	-0.238	-0.238	0.000	0.000	0.000	0.000
104	C	214	ASN	0	-0.017	-0.027	39.181	0.285	0.285	0.000	0.000	0.000	0.000
105	C	215	ALA	0	0.053	0.040	37.985	-0.260	-0.260	0.000	0.000	0.000	0.000
106	C	216	ASP	-1	-0.880	-0.920	37.049	-7.932	-7.932	0.000	0.000	0.000	0.000
107	C	217	THR	0	-0.092	-0.054	34.420	-0.065	-0.065	0.000	0.000	0.000	0.000
108	C	218	ASP	-1	-0.709	-0.854	31.708	-9.942	-9.942	0.000	0.000	0.000	0.000
109	C	219	TYR	0	-0.055	-0.041	25.106	-0.186	-0.186	0.000	0.000	0.000	0.000
110	C	220	SER	0	-0.022	-0.027	29.942	-0.110	-0.110	0.000	0.000	0.000	0.000
111	C	221	ILE	0	-0.041	-0.024	31.706	0.132	0.132	0.000	0.000	0.000	0.000
112	C	222	ALA	0	-0.013	0.005	31.657	0.203	0.203	0.000	0.000	0.000	0.000
113	C	223	GLU	-1	-0.830	-0.892	27.331	-11.668	-11.668	0.000	0.000	0.000	0.000
114	C	224	ALA	0	0.016	0.003	31.543	0.108	0.108	0.000	0.000	0.000	0.000
115	C	225	ALA	0	0.014	0.012	34.670	0.181	0.181	0.000	0.000	0.000	0.000
116	C	226	PHE	0	-0.029	-0.023	31.153	0.187	0.187	0.000	0.000	0.000	0.000
117	C	227	ASN	0	-0.030	-0.032	30.150	0.010	0.010	0.000	0.000	0.000	0.000
118	C	228	LYS	1	0.803	0.903	34.155	8.408	8.408	0.000	0.000	0.000	0.000
119	C	229	GLY	0	0.023	0.028	37.240	0.209	0.209	0.000	0.000	0.000	0.000
120	C	230	GLU	-1	-0.873	-0.929	38.631	-7.773	-7.773	0.000	0.000	0.000	0.000
121	C	231	THR	0	0.001	0.007	35.794	0.240	0.240	0.000	0.000	0.000	0.000
122	C	232	ALA	0	-0.017	0.000	37.530	-0.108	-0.108	0.000	0.000	0.000	0.000
123	C	233	MET	0	-0.041	-0.037	33.772	-0.235	-0.235	0.000	0.000	0.000	0.000
124	C	234	THR	0	-0.018	-0.025	29.553	0.008	0.008	0.000	0.000	0.000	0.000
125	C	235	ILE	0	0.000	0.002	26.941	-0.191	-0.191	0.000	0.000	0.000	0.000
126	C	236	ASN	0	0.039	-0.013	24.332	-0.522	-0.522	0.000	0.000	0.000	0.000
127	C	237	GLY	0	0.059	0.031	20.998	0.024	0.024	0.000	0.000	0.000	0.000
128	C	238	PRO	0	0.005	-0.026	18.273	0.360	0.360	0.000	0.000	0.000	0.000
129	C	239	TRP	0	-0.041	-0.007	17.942	-0.239	-0.239	0.000	0.000	0.000	0.000
130	C	240	ALA	0	0.003	0.014	20.020	0.233	0.233	0.000	0.000	0.000	0.000
131	C	241	TRP	0	0.013	0.011	20.975	0.455	0.455	0.000	0.000	0.000	0.000
132	C	242	SER	0	0.079	0.036	22.721	0.307	0.307	0.000	0.000	0.000	0.000
133	C	243	ASN	0	-0.079	-0.053	24.618	0.091	0.091	0.000	0.000	0.000	0.000
134	C	244	ILE	0	0.032	0.030	27.316	0.443	0.443	0.000	0.000	0.000	0.000
135	C	245	ASP	-1	-0.855	-0.922	25.760	-11.674	-11.674	0.000	0.000	0.000	0.000
136	C	246	THR	0	-0.137	-0.076	27.980	0.451	0.451	0.000	0.000	0.000	0.000
137	C	247	SER	0	-0.030	-0.002	30.570	0.316	0.316	0.000	0.000	0.000	0.000
138	C	248	LYS	1	0.821	0.905	31.719	10.173	10.173	0.000	0.000	0.000	0.000
139	C	249	VAL	0	0.087	0.051	32.617	0.302	0.302	0.000	0.000	0.000	0.000
140	C	250	ASN	0	-0.048	-0.024	32.904	-0.603	-0.603	0.000	0.000	0.000	0.000
141	C	251	TYR	0	0.072	0.041	25.590	0.090	0.090	0.000	0.000	0.000	0.000
142	C	252	GLY	0	-0.013	-0.016	29.609	0.021	0.021	0.000	0.000	0.000	0.000
143	C	253	VAL	0	-0.018	0.002	24.487	0.127	0.127	0.000	0.000	0.000	0.000
144	C	254	THR	0	0.014	-0.007	26.433	-0.204	-0.204	0.000	0.000	0.000	0.000
145	C	255	VAL	0	0.006	-0.003	27.500	-0.201	-0.201	0.000	0.000	0.000	0.000
146	C	256	LEU	0	-0.026	-0.011	25.742	0.367	0.367	0.000	0.000	0.000	0.000
147	C	257	PRO	0	-0.003	0.011	29.465	0.073	0.073	0.000	0.000	0.000	0.000
148	C	258	THR	0	-0.039	-0.031	32.459	-0.112	-0.112	0.000	0.000	0.000	0.000
149	C	259	PHE	0	0.021	-0.003	33.914	0.260	0.260	0.000	0.000	0.000	0.000
150	C	260	LYS	1	0.850	0.922	35.774	8.101	8.101	0.000	0.000	0.000	0.000
151	C	261	GLY	0	-0.022	-0.004	37.279	0.015	0.015	0.000	0.000	0.000	0.000
152	C	262	GLN	0	-0.019	-0.004	32.958	-0.248	-0.248	0.000	0.000	0.000	0.000
153	C	263	PRO	0	-0.014	-0.016	28.845	0.041	0.041	0.000	0.000	0.000	0.000
154	C	264	SER	0	-0.002	0.001	28.668	0.055	0.055	0.000	0.000	0.000	0.000
155	C	265	LYS	1	0.852	0.925	24.871	10.909	10.909	0.000	0.000	0.000	0.000
156	C	266	PRO	0	-0.004	0.005	22.723	0.079	0.079	0.000	0.000	0.000	0.000
157	C	267	PHE	0	0.020	-0.006	19.058	-0.363	-0.363	0.000	0.000	0.000	0.000
158	C	268	VAL	0	-0.017	0.006	15.893	-0.373	-0.373	0.000	0.000	0.000	0.000
159	C	269	GLY	0	0.001	-0.009	14.223	-0.380	-0.380	0.000	0.000	0.000	0.000
160	C	270	VAL	0	-0.004	-0.018	9.309	-0.393	-0.393	0.000	0.000	0.000	0.000
161	C	271	LEU	0	0.000	0.006	8.939	-3.582	-3.582	0.000	0.000	0.000	0.000
162	C	272	SER	0	0.018	0.038	8.165	-1.421	-1.421	0.000	0.000	0.000	0.000
163	C	273	ALA	0	-0.004	-0.019	4.524	0.637	0.677	-0.001	-0.004	-0.035	0.000
164	C	274	GLY	0	-0.053	-0.016	5.872	-0.727	-0.727	0.000	0.000	0.000	0.000
165	C	275	ILE	0	0.059	0.024	7.639	1.978	1.978	0.000	0.000	0.000	0.000
166	C	276	ASN	0	-0.007	0.002	9.973	-0.938	-0.938	0.000	0.000	0.000	0.000
167	C	277	ALA	0	-0.027	-0.022	11.222	1.080	1.080	0.000	0.000	0.000	0.000
168	C	278	ALA	0	-0.019	-0.004	7.803	0.310	0.310	0.000	0.000	0.000	0.000
169	C	279	SER	0	0.014	-0.001	8.771	1.222	1.222	0.000	0.000	0.000	0.000
170	C	280	PRO	0	-0.043	-0.006	7.223	-2.807	-2.807	0.000	0.000	0.000	0.000
171	C	281	ASN	0	-0.033	-0.033	7.315	4.470	4.470	0.000	0.000	0.000	0.000
172	C	282	LYS	1	0.900	0.951	9.082	20.458	20.458	0.000	0.000	0.000	0.000
173	C	283	GLU	-1	-0.842	-0.914	7.560	-37.062	-37.062	0.000	0.000	0.000	0.000
174	C	284	LEU	0	-0.017	-0.009	11.236	2.460	2.460	0.000	0.000	0.000	0.000
175	C	285	ALA	0	0.016	0.016	13.998	-0.309	-0.309	0.000	0.000	0.000	0.000
176	C	302	VAL	0	0.057	0.010	15.057	-0.114	-0.114	0.000	0.000	0.000	0.000
177	C	303	ASN	0	0.001	0.002	9.608	1.181	1.181	0.000	0.000	0.000	0.000
178	C	304	LYS	1	0.769	0.867	9.349	25.395	25.395	0.000	0.000	0.000	0.000
179	C	305	ASP	-1	-0.936	-0.954	11.451	-17.211	-17.211	0.000	0.000	0.000	0.000
180	C	306	LYS	1	1.015	1.010	10.723	25.780	25.780	0.000	0.000	0.000	0.000
181	C	307	PRO	0	-0.066	-0.043	8.892	0.819	0.819	0.000	0.000	0.000	0.000
182	C	308	LEU	0	0.044	0.027	11.693	0.299	0.299	0.000	0.000	0.000	0.000
183	C	309	GLY	0	0.059	0.027	14.419	1.024	1.024	0.000	0.000	0.000	0.000
184	C	310	ALA	0	-0.114	-0.051	13.002	0.563	0.563	0.000	0.000	0.000	0.000
185	C	311	VAL	0	-0.021	-0.026	10.823	0.470	0.470	0.000	0.000	0.000	0.000
186	C	312	ALA	0	-0.012	0.025	14.235	0.747	0.747	0.000	0.000	0.000	0.000
187	C	313	LEU	0	-0.056	-0.030	9.531	-1.573	-1.573	0.000	0.000	0.000	0.000
188	C	314	LYS	1	0.843	0.942	13.087	21.471	21.471	0.000	0.000	0.000	0.000
189	C	315	SER	0	0.039	0.014	13.355	-0.508	-0.508	0.000	0.000	0.000	0.000
190	C	316	TYR	0	0.015	0.015	12.625	-2.556	-2.556	0.000	0.000	0.000	0.000
191	C	317	GLU	-1	-0.925	-0.987	10.987	-27.186	-27.186	0.000	0.000	0.000	0.000
192	C	318	GLU	-1	-0.926	-0.949	13.796	-18.089	-18.089	0.000	0.000	0.000	0.000
193	C	319	GLU	-1	-0.906	-0.963	16.630	-17.554	-17.554	0.000	0.000	0.000	0.000
194	C	320	LEU	0	-0.075	-0.038	17.151	0.584	0.584	0.000	0.000	0.000	0.000
195	C	321	ALA	0	0.059	0.023	17.548	0.910	0.910	0.000	0.000	0.000	0.000
196	C	322	LYN	0	-0.036	-0.042	14.510	-0.739	-0.739	0.000	0.000	0.000	0.000
197	C	323	ASP	-1	-0.828	-0.906	20.266	-12.792	-12.792	0.000	0.000	0.000	0.000
198	C	324	PRO	0	0.028	-0.013	23.068	-0.348	-0.348	0.000	0.000	0.000	0.000
199	C	325	ARG	1	0.855	0.937	22.946	13.028	13.028	0.000	0.000	0.000	0.000
200	C	326	ILE	0	0.006	0.005	17.754	-0.302	-0.302	0.000	0.000	0.000	0.000
201	C	327	ALA	0	0.005	0.001	20.455	-0.486	-0.486	0.000	0.000	0.000	0.000
202	C	328	ALA	0	-0.003	0.007	22.307	0.204	0.204	0.000	0.000	0.000	0.000
203	C	329	THR	0	-0.046	-0.023	18.742	0.097	0.097	0.000	0.000	0.000	0.000
204	C	330	MET	0	-0.004	-0.007	16.328	-0.121	-0.121	0.000	0.000	0.000	0.000
205	C	331	GLU	-1	-0.829	-0.913	20.127	-11.520	-11.520	0.000	0.000	0.000	0.000
206	C	332	ASN	0	-0.050	-0.029	22.925	0.589	0.589	0.000	0.000	0.000	0.000
207	C	333	ALA	0	-0.016	0.004	17.987	-0.141	-0.141	0.000	0.000	0.000	0.000
208	C	334	GLN	0	-0.018	-0.020	20.083	0.319	0.319	0.000	0.000	0.000	0.000
209	C	335	LYS	1	0.816	0.917	21.533	11.759	11.759	0.000	0.000	0.000	0.000
210	C	336	GLY	0	0.053	0.029	22.709	0.580	0.580	0.000	0.000	0.000	0.000
211	C	337	GLU	-1	-0.834	-0.894	21.071	-13.071	-13.071	0.000	0.000	0.000	0.000
212	C	338	ILE	0	0.025	-0.006	15.664	-0.526	-0.526	0.000	0.000	0.000	0.000
213	C	339	MET	0	-0.027	-0.004	15.036	0.560	0.560	0.000	0.000	0.000	0.000
214	C	340	PRO	0	0.030	0.009	15.398	-0.907	-0.907	0.000	0.000	0.000	0.000
215	C	341	ASN	0	-0.031	-0.022	11.785	0.700	0.700	0.000	0.000	0.000	0.000
216	C	342	ILE	0	-0.005	0.012	13.659	-0.200	-0.200	0.000	0.000	0.000	0.000
217	C	343	PRO	0	0.052	0.023	15.918	-0.008	-0.008	0.000	0.000	0.000	0.000
218	C	344	GLN	0	0.041	0.003	17.376	-0.110	-0.110	0.000	0.000	0.000	0.000
219	C	345	MET	0	0.028	0.024	17.614	0.732	0.732	0.000	0.000	0.000	0.000
220	C	346	SER	0	-0.059	-0.021	19.186	0.440	0.440	0.000	0.000	0.000	0.000
221	C	347	ALA	0	0.030	0.004	20.670	0.301	0.301	0.000	0.000	0.000	0.000
222	C	348	PHE	0	0.042	0.031	22.352	0.361	0.361	0.000	0.000	0.000	0.000
223	C	349	TRP	0	0.011	-0.005	18.208	0.600	0.600	0.000	0.000	0.000	0.000
224	C	350	TYR	0	-0.034	-0.025	22.269	0.205	0.205	0.000	0.000	0.000	0.000
225	C	351	ALA	0	0.027	0.029	26.524	0.369	0.369	0.000	0.000	0.000	0.000
226	C	352	VAL	0	0.043	0.017	26.662	0.343	0.343	0.000	0.000	0.000	0.000
227	C	353	ARG	1	0.842	0.899	23.701	11.843	11.843	0.000	0.000	0.000	0.000
228	C	354	THR	0	-0.030	-0.029	29.008	0.289	0.289	0.000	0.000	0.000	0.000
229	C	355	ALA	0	0.036	0.039	31.556	0.312	0.312	0.000	0.000	0.000	0.000
230	C	356	VAL	0	0.003	-0.010	30.617	0.264	0.264	0.000	0.000	0.000	0.000
231	C	357	ILE	0	-0.014	0.000	32.346	0.271	0.271	0.000	0.000	0.000	0.000
232	C	358	ASN	0	-0.010	-0.009	34.862	0.253	0.253	0.000	0.000	0.000	0.000
233	C	359	ALA	0	0.019	0.022	36.931	0.237	0.237	0.000	0.000	0.000	0.000
234	C	360	ALA	0	-0.018	-0.004	36.679	0.197	0.197	0.000	0.000	0.000	0.000
235	C	361	SER	0	-0.049	-0.031	38.662	0.167	0.167	0.000	0.000	0.000	0.000
236	C	362	GLY	0	-0.020	0.001	41.049	0.194	0.194	0.000	0.000	0.000	0.000
237	C	363	ARG	1	0.839	0.920	37.522	8.024	8.024	0.000	0.000	0.000	0.000
238	C	364	GLN	0	-0.008	-0.004	38.174	-0.046	-0.046	0.000	0.000	0.000	0.000
239	C	365	THR	0	-0.031	-0.050	41.422	-0.096	-0.096	0.000	0.000	0.000	0.000
240	C	366	VAL	0	0.028	-0.007	37.495	-0.133	-0.133	0.000	0.000	0.000	0.000
241	C	367	ASP	-1	-0.856	-0.929	38.115	-7.737	-7.737	0.000	0.000	0.000	0.000
242	C	368	GLU	-1	-0.865	-0.902	39.201	-7.115	-7.115	0.000	0.000	0.000	0.000
243	C	369	ALA	0	0.000	0.013	35.841	-0.108	-0.108	0.000	0.000	0.000	0.000
244	C	370	LEU	0	0.005	-0.011	32.595	-0.186	-0.186	0.000	0.000	0.000	0.000
245	C	371	LYS	1	0.863	0.931	34.107	7.774	7.774	0.000	0.000	0.000	0.000
246	C	372	ASP	-1	-0.822	-0.899	34.983	-8.096	-8.096	0.000	0.000	0.000	0.000
247	C	373	ALA	0	-0.027	-0.010	30.303	-0.202	-0.202	0.000	0.000	0.000	0.000
248	C	374	GLN	0	0.017	0.021	30.117	-0.424	-0.424	0.000	0.000	0.000	0.000
249	C	375	THR	0	-0.042	-0.029	31.150	-0.167	-0.167	0.000	0.000	0.000	0.000
250	C	376	ASN	0	-0.084	-0.056	30.166	-0.076	-0.076	0.000	0.000	0.000	0.000
251	C	377	SER	0	-0.049	-0.024	26.533	-0.430	-0.430	0.000	0.000	0.000	0.000
252	C	378	SER	0	-0.083	-0.028	27.017	-0.115	-0.115	0.000	0.000	0.000	0.000

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