FMO DATABASE

FMODB ID: MV59Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3081884.810975
FMO2-HF: Nuclear repulsion	2986510.237196
FMO2-HF: Total energy	-95374.573779
FMO2-MP2: Total energy	-95655.014061

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.
-66.268	-60.94	0.154	-2.461	-3.02	-0.013

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 : 0.975 / q_NPA : 0.969

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	0.043	0.031	3.607	5.462	8.180	0.003	-1.340	-1.381	-0.004
4	C	114	ALA	0	0.020	0.007	6.201	2.587	2.587	0.000	0.000	0.000	0.000
5	C	115	TYR	0	-0.019	0.004	3.014	0.119	1.397	0.077	-0.428	-0.928	-0.003
6	C	116	PRO	0	-0.035	0.002	3.167	-23.394	-22.173	0.076	-0.689	-0.607	-0.006
7	C	117	ILE	0	0.051	0.019	4.824	3.673	3.751	-0.001	-0.002	-0.075	0.000
8	C	118	ALA	0	-0.033	-0.015	6.952	4.143	4.143	0.000	0.000	0.000	0.000
9	C	119	VAL	0	0.005	0.017	9.626	-1.110	-1.110	0.000	0.000	0.000	0.000
10	C	120	GLU	-1	-0.742	-0.869	12.481	-19.023	-19.023	0.000	0.000	0.000	0.000
11	C	121	ALA	0	0.005	-0.014	14.796	0.157	0.157	0.000	0.000	0.000	0.000
12	C	122	LEU	0	-0.016	0.009	18.486	0.253	0.253	0.000	0.000	0.000	0.000
13	C	123	SER	0	0.004	0.000	21.959	0.015	0.015	0.000	0.000	0.000	0.000
14	C	124	LEU	0	0.018	0.012	24.531	0.205	0.205	0.000	0.000	0.000	0.000
15	C	125	ILE	0	-0.038	-0.009	24.872	-0.132	-0.132	0.000	0.000	0.000	0.000
16	C	126	TYR	0	-0.003	-0.007	28.897	0.198	0.198	0.000	0.000	0.000	0.000
17	C	127	ASN	0	0.084	0.034	32.311	-0.064	-0.064	0.000	0.000	0.000	0.000
18	C	128	LYS	1	0.879	0.919	31.440	10.054	10.054	0.000	0.000	0.000	0.000
19	C	129	ASP	-1	-0.861	-0.910	36.513	-8.140	-8.140	0.000	0.000	0.000	0.000
20	C	130	LEU	0	-0.068	-0.030	38.902	0.234	0.234	0.000	0.000	0.000	0.000
21	C	131	LEU	0	-0.033	-0.024	36.728	0.145	0.145	0.000	0.000	0.000	0.000
22	C	132	PRO	0	0.022	0.008	37.222	-0.242	-0.242	0.000	0.000	0.000	0.000
23	C	133	ASN	0	-0.051	-0.027	37.664	-0.275	-0.275	0.000	0.000	0.000	0.000
24	C	134	PRO	0	0.017	0.029	33.370	0.163	0.163	0.000	0.000	0.000	0.000
25	C	135	PRO	0	0.016	0.011	35.881	0.008	0.008	0.000	0.000	0.000	0.000
26	C	136	LYS	1	0.893	0.929	34.531	8.618	8.618	0.000	0.000	0.000	0.000
27	C	137	THR	0	-0.087	-0.034	34.893	-0.150	-0.150	0.000	0.000	0.000	0.000
28	C	138	TRP	0	0.027	-0.010	30.864	0.152	0.152	0.000	0.000	0.000	0.000
29	C	139	GLU	-1	-0.782	-0.916	36.700	-8.308	-8.308	0.000	0.000	0.000	0.000
30	C	140	GLU	-1	-0.792	-0.867	38.852	-8.065	-8.065	0.000	0.000	0.000	0.000
31	C	141	ILE	0	-0.021	-0.006	35.528	0.184	0.184	0.000	0.000	0.000	0.000
32	C	142	PRO	0	-0.010	-0.010	40.161	0.119	0.119	0.000	0.000	0.000	0.000
33	C	143	ALA	0	-0.043	-0.012	43.260	0.208	0.208	0.000	0.000	0.000	0.000
34	C	144	LEU	0	0.030	0.003	39.664	0.110	0.110	0.000	0.000	0.000	0.000
35	C	145	ASP	-1	-0.708	-0.853	41.450	-7.508	-7.508	0.000	0.000	0.000	0.000
36	C	146	LYS	1	0.948	0.973	43.134	6.747	6.747	0.000	0.000	0.000	0.000
37	C	147	GLU	-1	-0.810	-0.874	46.192	-6.706	-6.706	0.000	0.000	0.000	0.000
38	C	148	LEU	0	0.008	0.001	41.322	0.098	0.098	0.000	0.000	0.000	0.000
39	C	149	LYS	1	0.834	0.918	43.054	7.394	7.394	0.000	0.000	0.000	0.000
40	C	150	ALA	0	-0.057	-0.016	46.999	0.080	0.080	0.000	0.000	0.000	0.000
41	C	151	LYS	1	0.759	0.859	46.501	6.987	6.987	0.000	0.000	0.000	0.000
42	C	152	GLY	0	-0.012	0.010	47.311	-0.061	-0.061	0.000	0.000	0.000	0.000
43	C	153	LYS	1	0.826	0.911	41.720	7.434	7.434	0.000	0.000	0.000	0.000
44	C	154	SER	0	0.057	0.018	39.054	0.153	0.153	0.000	0.000	0.000	0.000
45	C	155	ALA	0	-0.014	0.002	39.170	-0.122	-0.122	0.000	0.000	0.000	0.000
46	C	156	LEU	0	-0.032	-0.025	32.691	-0.222	-0.222	0.000	0.000	0.000	0.000
47	C	157	MET	0	0.026	0.012	34.390	0.154	0.154	0.000	0.000	0.000	0.000
48	C	158	PHE	0	0.009	-0.010	29.520	-0.225	-0.225	0.000	0.000	0.000	0.000
49	C	159	ASN	0	0.017	0.002	26.589	0.651	0.651	0.000	0.000	0.000	0.000
50	C	160	LEU	0	0.028	-0.001	29.779	-0.246	-0.246	0.000	0.000	0.000	0.000
51	C	161	GLN	0	-0.020	-0.021	30.350	-0.068	-0.068	0.000	0.000	0.000	0.000
52	C	162	GLU	-1	-0.844	-0.904	24.940	-12.501	-12.501	0.000	0.000	0.000	0.000
53	C	163	PRO	0	0.005	0.009	24.801	-0.087	-0.087	0.000	0.000	0.000	0.000
54	C	164	TYR	0	-0.046	-0.017	18.920	0.070	0.070	0.000	0.000	0.000	0.000
55	C	165	PHE	0	0.039	0.011	23.421	-0.211	-0.211	0.000	0.000	0.000	0.000
56	C	166	THR	0	-0.018	-0.001	26.219	0.245	0.245	0.000	0.000	0.000	0.000
57	C	167	TRP	0	-0.030	-0.030	24.644	0.601	0.601	0.000	0.000	0.000	0.000
58	C	168	PRO	0	0.003	0.005	25.216	0.126	0.126	0.000	0.000	0.000	0.000
59	C	169	LEU	0	-0.012	0.021	27.490	0.170	0.170	0.000	0.000	0.000	0.000
60	C	170	ILE	0	-0.026	-0.013	30.313	0.185	0.185	0.000	0.000	0.000	0.000
61	C	171	ALA	0	0.042	0.019	27.645	0.275	0.275	0.000	0.000	0.000	0.000
62	C	172	ALA	0	-0.010	0.017	29.751	-0.114	-0.114	0.000	0.000	0.000	0.000
63	C	173	ASP	-1	-0.837	-0.903	30.677	-8.837	-8.837	0.000	0.000	0.000	0.000
64	C	174	GLY	0	-0.005	-0.015	31.662	0.150	0.150	0.000	0.000	0.000	0.000
65	C	175	GLY	0	-0.004	0.012	30.733	0.068	0.068	0.000	0.000	0.000	0.000
66	C	176	TYR	0	-0.110	-0.078	26.167	-0.259	-0.259	0.000	0.000	0.000	0.000
67	C	177	ALA	0	-0.028	-0.018	23.019	0.355	0.355	0.000	0.000	0.000	0.000
68	C	178	PHE	0	0.008	-0.014	22.375	0.303	0.303	0.000	0.000	0.000	0.000
69	C	179	LYS	1	0.852	0.945	23.975	10.298	10.298	0.000	0.000	0.000	0.000
70	C	180	TYR	0	-0.008	-0.006	17.640	-0.173	-0.173	0.000	0.000	0.000	0.000
71	C	181	GLU	-1	-0.819	-0.916	23.483	-10.550	-10.550	0.000	0.000	0.000	0.000
72	C	182	ASN	0	-0.051	-0.038	23.660	0.083	0.083	0.000	0.000	0.000	0.000
73	C	183	GLY	0	0.011	0.016	19.586	-0.086	-0.086	0.000	0.000	0.000	0.000
74	C	184	LYS	1	0.877	0.945	18.911	12.623	12.623	0.000	0.000	0.000	0.000
75	C	185	TYR	0	0.057	0.025	17.237	-0.209	-0.209	0.000	0.000	0.000	0.000
76	C	186	ASP	-1	-0.814	-0.891	21.860	-10.872	-10.872	0.000	0.000	0.000	0.000
77	C	187	ILE	0	-0.029	-0.027	22.259	-0.208	-0.208	0.000	0.000	0.000	0.000
78	C	188	LYS	1	0.889	0.949	25.385	10.141	10.141	0.000	0.000	0.000	0.000
79	C	189	ASP	-1	-0.815	-0.886	28.483	-10.160	-10.160	0.000	0.000	0.000	0.000
80	C	190	VAL	0	0.002	0.010	26.720	-0.466	-0.466	0.000	0.000	0.000	0.000
81	C	191	GLY	0	0.039	0.029	28.314	0.428	0.428	0.000	0.000	0.000	0.000
82	C	192	VAL	0	-0.019	-0.027	28.576	0.003	0.003	0.000	0.000	0.000	0.000
83	C	193	ASP	-1	-0.780	-0.870	31.223	-8.128	-8.128	0.000	0.000	0.000	0.000
84	C	194	ASN	0	-0.007	0.003	32.233	0.424	0.424	0.000	0.000	0.000	0.000
85	C	195	ALA	0	0.018	-0.002	35.418	0.026	0.026	0.000	0.000	0.000	0.000
86	C	196	GLY	0	0.043	0.025	36.051	0.150	0.150	0.000	0.000	0.000	0.000
87	C	197	ALA	0	0.033	0.019	32.696	-0.044	-0.044	0.000	0.000	0.000	0.000
88	C	198	LYS	1	0.801	0.891	34.334	8.197	8.197	0.000	0.000	0.000	0.000
89	C	199	ALA	0	-0.023	0.009	37.633	0.156	0.156	0.000	0.000	0.000	0.000
90	C	200	GLY	0	0.055	0.027	34.840	0.101	0.101	0.000	0.000	0.000	0.000
91	C	201	LEU	0	0.000	-0.006	34.034	0.041	0.041	0.000	0.000	0.000	0.000
92	C	202	THR	0	-0.039	-0.047	36.307	0.173	0.173	0.000	0.000	0.000	0.000
93	C	203	PHE	0	0.016	0.021	37.497	0.148	0.148	0.000	0.000	0.000	0.000
94	C	204	LEU	0	0.012	-0.002	33.343	0.081	0.081	0.000	0.000	0.000	0.000
95	C	205	VAL	0	0.033	0.013	37.419	0.091	0.091	0.000	0.000	0.000	0.000
96	C	206	ASP	-1	-0.855	-0.931	40.098	-7.105	-7.105	0.000	0.000	0.000	0.000
97	C	207	LEU	0	-0.023	-0.005	37.232	0.193	0.193	0.000	0.000	0.000	0.000
98	C	208	ILE	0	0.003	0.021	37.763	0.065	0.065	0.000	0.000	0.000	0.000
99	C	209	LYS	1	0.836	0.902	42.001	7.476	7.476	0.000	0.000	0.000	0.000
100	C	210	ASN	0	-0.030	-0.016	44.831	0.306	0.306	0.000	0.000	0.000	0.000
101	C	211	LYS	1	0.814	0.912	44.308	7.041	7.041	0.000	0.000	0.000	0.000
102	C	212	HIS	0	-0.070	-0.047	41.208	0.074	0.074	0.000	0.000	0.000	0.000
103	C	213	MET	0	-0.025	0.016	34.939	-0.217	-0.217	0.000	0.000	0.000	0.000
104	C	214	ASN	0	-0.016	-0.034	39.067	0.329	0.329	0.000	0.000	0.000	0.000
105	C	215	ALA	0	0.055	0.042	38.311	-0.263	-0.263	0.000	0.000	0.000	0.000
106	C	216	ASP	-1	-0.887	-0.915	37.050	-8.086	-8.086	0.000	0.000	0.000	0.000
107	C	217	THR	0	-0.069	-0.048	34.185	-0.033	-0.033	0.000	0.000	0.000	0.000
108	C	218	ASP	-1	-0.706	-0.839	31.429	-10.232	-10.232	0.000	0.000	0.000	0.000
109	C	219	TYR	0	-0.062	-0.045	24.646	-0.107	-0.107	0.000	0.000	0.000	0.000
110	C	220	SER	0	-0.050	-0.044	29.688	-0.096	-0.096	0.000	0.000	0.000	0.000
111	C	221	ILE	0	-0.027	-0.014	31.584	0.150	0.150	0.000	0.000	0.000	0.000
112	C	222	ALA	0	0.002	0.012	31.391	0.165	0.165	0.000	0.000	0.000	0.000
113	C	223	GLU	-1	-0.813	-0.882	26.895	-11.807	-11.807	0.000	0.000	0.000	0.000
114	C	224	ALA	0	0.023	0.007	31.114	0.094	0.094	0.000	0.000	0.000	0.000
115	C	225	ALA	0	-0.010	0.013	34.336	0.250	0.250	0.000	0.000	0.000	0.000
116	C	226	PHE	0	-0.010	-0.014	30.808	0.161	0.161	0.000	0.000	0.000	0.000
117	C	227	ASN	0	-0.016	-0.016	29.748	0.106	0.106	0.000	0.000	0.000	0.000
118	C	228	LYS	1	0.809	0.897	33.906	8.481	8.481	0.000	0.000	0.000	0.000
119	C	229	GLY	0	0.002	0.010	36.630	0.253	0.253	0.000	0.000	0.000	0.000
120	C	230	GLU	-1	-0.855	-0.914	38.182	-7.818	-7.818	0.000	0.000	0.000	0.000
121	C	231	THR	0	-0.011	0.000	35.161	0.257	0.257	0.000	0.000	0.000	0.000
122	C	232	ALA	0	-0.002	0.000	36.640	-0.156	-0.156	0.000	0.000	0.000	0.000
123	C	233	MET	0	-0.022	-0.011	33.040	-0.242	-0.242	0.000	0.000	0.000	0.000
124	C	234	THR	0	-0.011	-0.024	28.885	0.029	0.029	0.000	0.000	0.000	0.000
125	C	235	ILE	0	0.001	0.005	26.331	-0.122	-0.122	0.000	0.000	0.000	0.000
126	C	236	ASN	0	0.035	-0.002	23.889	-0.494	-0.494	0.000	0.000	0.000	0.000
127	C	237	GLY	0	0.068	0.025	20.354	-0.016	-0.016	0.000	0.000	0.000	0.000
128	C	238	PRO	0	-0.009	-0.018	17.454	0.387	0.387	0.000	0.000	0.000	0.000
129	C	239	TRP	0	-0.056	-0.015	17.216	-0.126	-0.126	0.000	0.000	0.000	0.000
130	C	240	ALA	0	0.035	0.029	19.483	0.302	0.302	0.000	0.000	0.000	0.000
131	C	241	TRP	0	0.012	0.002	20.255	0.465	0.465	0.000	0.000	0.000	0.000
132	C	242	SER	0	0.053	0.032	22.507	0.291	0.291	0.000	0.000	0.000	0.000
133	C	243	ASN	0	-0.042	-0.023	24.316	0.175	0.175	0.000	0.000	0.000	0.000
134	C	244	ILE	0	-0.021	0.004	27.106	0.445	0.445	0.000	0.000	0.000	0.000
135	C	245	ASP	-1	-0.836	-0.896	25.200	-11.900	-11.900	0.000	0.000	0.000	0.000
136	C	246	THR	0	-0.080	-0.057	27.753	0.469	0.469	0.000	0.000	0.000	0.000
137	C	247	SER	0	0.003	-0.001	30.129	0.362	0.362	0.000	0.000	0.000	0.000
138	C	248	LYS	1	0.790	0.887	31.400	10.255	10.255	0.000	0.000	0.000	0.000
139	C	249	VAL	0	0.034	0.033	32.151	0.276	0.276	0.000	0.000	0.000	0.000
140	C	250	ASN	0	-0.020	-0.020	32.836	-0.589	-0.589	0.000	0.000	0.000	0.000
141	C	251	TYR	0	0.054	0.032	25.191	0.060	0.060	0.000	0.000	0.000	0.000
142	C	252	GLY	0	-0.033	-0.017	29.347	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	253	VAL	0	-0.004	0.004	23.867	0.065	0.065	0.000	0.000	0.000	0.000
144	C	254	THR	0	-0.010	-0.018	26.831	-0.030	-0.030	0.000	0.000	0.000	0.000
145	C	255	VAL	0	0.031	0.019	26.764	-0.326	-0.326	0.000	0.000	0.000	0.000
146	C	256	LEU	0	-0.038	-0.022	24.816	0.390	0.390	0.000	0.000	0.000	0.000
147	C	257	PRO	0	-0.007	0.012	28.578	0.062	0.062	0.000	0.000	0.000	0.000
148	C	258	THR	0	-0.015	-0.007	31.534	-0.147	-0.147	0.000	0.000	0.000	0.000
149	C	259	PHE	0	-0.006	-0.013	33.328	0.207	0.207	0.000	0.000	0.000	0.000
150	C	260	LYS	1	0.810	0.890	35.432	8.222	8.222	0.000	0.000	0.000	0.000
151	C	261	GLY	0	-0.008	0.003	36.438	0.058	0.058	0.000	0.000	0.000	0.000
152	C	262	GLN	0	0.002	0.007	32.209	-0.251	-0.251	0.000	0.000	0.000	0.000
153	C	263	PRO	0	0.001	-0.013	28.173	0.076	0.076	0.000	0.000	0.000	0.000
154	C	264	SER	0	0.003	-0.012	28.083	0.056	0.056	0.000	0.000	0.000	0.000
155	C	265	LYS	1	0.841	0.920	24.905	11.184	11.184	0.000	0.000	0.000	0.000
156	C	266	PRO	0	0.003	0.007	22.065	0.015	0.015	0.000	0.000	0.000	0.000
157	C	267	PHE	0	0.028	0.009	19.662	-0.355	-0.355	0.000	0.000	0.000	0.000
158	C	268	VAL	0	-0.034	0.001	15.574	-0.349	-0.349	0.000	0.000	0.000	0.000
159	C	269	GLY	0	0.037	0.008	14.089	-0.249	-0.249	0.000	0.000	0.000	0.000
160	C	270	VAL	0	-0.027	-0.030	8.879	-0.299	-0.299	0.000	0.000	0.000	0.000
161	C	271	LEU	0	0.019	0.018	8.526	-4.309	-4.309	0.000	0.000	0.000	0.000
162	C	272	SER	0	0.012	0.018	9.385	-0.314	-0.314	0.000	0.000	0.000	0.000
163	C	273	ALA	0	-0.021	-0.022	4.752	0.677	0.710	-0.001	-0.002	-0.029	0.000
164	C	274	GLY	0	-0.026	0.007	5.505	-1.751	-1.751	0.000	0.000	0.000	0.000
165	C	275	ILE	0	0.047	0.010	7.618	2.210	2.210	0.000	0.000	0.000	0.000
166	C	276	ASN	0	-0.020	-0.005	9.959	-0.884	-0.884	0.000	0.000	0.000	0.000
167	C	277	ALA	0	-0.017	-0.019	11.384	1.204	1.204	0.000	0.000	0.000	0.000
168	C	278	ALA	0	-0.011	0.000	8.148	0.290	0.290	0.000	0.000	0.000	0.000
169	C	279	SER	0	-0.021	-0.009	9.757	0.998	0.998	0.000	0.000	0.000	0.000
170	C	280	PRO	0	-0.013	0.006	8.088	-2.656	-2.656	0.000	0.000	0.000	0.000
171	C	281	ASN	0	-0.008	-0.021	7.584	4.439	4.439	0.000	0.000	0.000	0.000
172	C	282	LYS	1	0.874	0.934	9.321	22.147	22.147	0.000	0.000	0.000	0.000
173	C	283	GLU	-1	-0.806	-0.893	6.893	-39.454	-39.454	0.000	0.000	0.000	0.000
174	C	284	LEU	0	0.016	0.009	10.557	2.606	2.606	0.000	0.000	0.000	0.000
175	C	285	ALA	0	-0.028	-0.011	13.496	0.260	0.260	0.000	0.000	0.000	0.000
176	C	302	VAL	0	0.063	0.012	14.861	-0.066	-0.066	0.000	0.000	0.000	0.000
177	C	303	ASN	0	-0.070	-0.036	9.582	0.144	0.144	0.000	0.000	0.000	0.000
178	C	304	LYS	1	0.764	0.848	9.088	26.454	26.454	0.000	0.000	0.000	0.000
179	C	305	ASP	-1	-0.931	-0.945	11.331	-17.223	-17.223	0.000	0.000	0.000	0.000
180	C	306	LYS	1	1.010	1.004	11.076	24.277	24.277	0.000	0.000	0.000	0.000
181	C	307	PRO	0	-0.060	-0.039	9.116	0.508	0.508	0.000	0.000	0.000	0.000
182	C	308	LEU	0	0.008	0.011	11.697	0.601	0.601	0.000	0.000	0.000	0.000
183	C	309	GLY	0	0.049	0.018	14.407	0.962	0.962	0.000	0.000	0.000	0.000
184	C	310	ALA	0	-0.098	-0.043	13.194	0.694	0.694	0.000	0.000	0.000	0.000
185	C	311	VAL	0	-0.061	-0.037	11.215	0.399	0.399	0.000	0.000	0.000	0.000
186	C	312	ALA	0	0.017	0.035	14.640	0.468	0.468	0.000	0.000	0.000	0.000
187	C	313	LEU	0	-0.037	-0.025	9.369	-2.020	-2.020	0.000	0.000	0.000	0.000
188	C	314	LYS	1	0.865	0.922	12.431	22.580	22.580	0.000	0.000	0.000	0.000
189	C	315	SER	0	0.018	0.031	12.444	-0.788	-0.788	0.000	0.000	0.000	0.000
190	C	316	TYR	0	0.039	0.015	12.265	-2.711	-2.711	0.000	0.000	0.000	0.000
191	C	317	GLU	-1	-0.855	-0.936	11.090	-27.982	-27.982	0.000	0.000	0.000	0.000
192	C	318	GLU	-1	-0.901	-0.945	13.302	-18.675	-18.675	0.000	0.000	0.000	0.000
193	C	319	GLU	-1	-0.917	-0.967	16.296	-17.762	-17.762	0.000	0.000	0.000	0.000
194	C	320	LEU	0	-0.065	-0.035	17.043	0.675	0.675	0.000	0.000	0.000	0.000
195	C	321	ALA	0	0.031	0.013	17.877	0.816	0.816	0.000	0.000	0.000	0.000
196	C	322	LYN	0	-0.061	-0.034	14.691	-0.790	-0.790	0.000	0.000	0.000	0.000
197	C	323	ASP	-1	-0.812	-0.901	20.261	-12.961	-12.961	0.000	0.000	0.000	0.000
198	C	324	PRO	0	0.027	-0.010	22.697	-0.392	-0.392	0.000	0.000	0.000	0.000
199	C	325	ARG	1	0.813	0.895	22.468	12.907	12.907	0.000	0.000	0.000	0.000
200	C	326	ILE	0	0.008	0.013	17.335	-0.421	-0.421	0.000	0.000	0.000	0.000
201	C	327	ALA	0	-0.004	0.001	20.093	-0.443	-0.443	0.000	0.000	0.000	0.000
202	C	328	ALA	0	0.033	0.015	21.941	-0.081	-0.081	0.000	0.000	0.000	0.000
203	C	329	THR	0	-0.034	-0.021	18.327	0.058	0.058	0.000	0.000	0.000	0.000
204	C	330	MET	0	-0.011	0.007	16.029	-0.070	-0.070	0.000	0.000	0.000	0.000
205	C	331	GLU	-1	-0.840	-0.924	19.205	-11.855	-11.855	0.000	0.000	0.000	0.000
206	C	332	ASN	0	-0.021	-0.026	22.197	0.599	0.599	0.000	0.000	0.000	0.000
207	C	333	ALA	0	-0.036	-0.014	17.095	-0.014	-0.014	0.000	0.000	0.000	0.000
208	C	334	GLN	0	-0.047	-0.040	19.234	0.169	0.169	0.000	0.000	0.000	0.000
209	C	335	LYS	1	0.830	0.919	20.817	12.252	12.252	0.000	0.000	0.000	0.000
210	C	336	GLY	0	0.028	0.022	21.752	0.608	0.608	0.000	0.000	0.000	0.000
211	C	337	GLU	-1	-0.834	-0.902	21.656	-13.306	-13.306	0.000	0.000	0.000	0.000
212	C	338	ILE	0	0.023	-0.006	15.874	-0.629	-0.629	0.000	0.000	0.000	0.000
213	C	339	MET	0	-0.023	-0.004	15.301	0.525	0.525	0.000	0.000	0.000	0.000
214	C	340	PRO	0	0.023	0.008	16.189	-1.044	-1.044	0.000	0.000	0.000	0.000
215	C	341	ASN	0	0.000	-0.010	12.600	0.964	0.964	0.000	0.000	0.000	0.000
216	C	342	ILE	0	-0.021	0.012	14.326	-0.245	-0.245	0.000	0.000	0.000	0.000
217	C	343	PRO	0	0.062	0.028	16.067	0.187	0.187	0.000	0.000	0.000	0.000
218	C	344	GLN	0	0.043	0.021	17.443	-0.211	-0.211	0.000	0.000	0.000	0.000
219	C	345	MET	0	0.017	0.016	18.082	0.797	0.797	0.000	0.000	0.000	0.000
220	C	346	SER	0	-0.074	-0.042	19.195	0.460	0.460	0.000	0.000	0.000	0.000
221	C	347	ALA	0	0.026	0.013	20.700	0.314	0.314	0.000	0.000	0.000	0.000
222	C	348	PHE	0	0.062	0.038	22.828	0.344	0.344	0.000	0.000	0.000	0.000
223	C	349	TRP	0	0.003	-0.005	18.288	0.589	0.589	0.000	0.000	0.000	0.000
224	C	350	TYR	0	-0.019	-0.016	22.002	0.170	0.170	0.000	0.000	0.000	0.000
225	C	351	ALA	0	0.018	0.034	26.530	0.389	0.389	0.000	0.000	0.000	0.000
226	C	352	VAL	0	0.026	0.006	27.017	0.353	0.353	0.000	0.000	0.000	0.000
227	C	353	ARG	1	0.838	0.900	23.281	12.164	12.164	0.000	0.000	0.000	0.000
228	C	354	THR	0	-0.026	-0.030	29.043	0.341	0.341	0.000	0.000	0.000	0.000
229	C	355	ALA	0	0.030	0.033	31.970	0.304	0.304	0.000	0.000	0.000	0.000
230	C	356	VAL	0	0.012	0.000	30.920	0.301	0.301	0.000	0.000	0.000	0.000
231	C	357	ILE	0	0.000	0.006	32.156	0.289	0.289	0.000	0.000	0.000	0.000
232	C	358	ASN	0	-0.006	-0.016	34.701	0.246	0.246	0.000	0.000	0.000	0.000
233	C	359	ALA	0	0.012	0.014	36.948	0.242	0.242	0.000	0.000	0.000	0.000
234	C	360	ALA	0	-0.013	-0.014	36.478	0.218	0.218	0.000	0.000	0.000	0.000
235	C	361	SER	0	-0.046	-0.030	38.483	0.164	0.164	0.000	0.000	0.000	0.000
236	C	362	GLY	0	-0.026	-0.011	40.925	0.185	0.185	0.000	0.000	0.000	0.000
237	C	363	ARG	1	0.824	0.919	37.227	8.118	8.118	0.000	0.000	0.000	0.000
238	C	364	GLN	0	-0.018	-0.005	38.414	-0.095	-0.095	0.000	0.000	0.000	0.000
239	C	365	THR	0	-0.048	-0.056	41.792	-0.094	-0.094	0.000	0.000	0.000	0.000
240	C	366	VAL	0	0.025	-0.006	37.581	-0.128	-0.128	0.000	0.000	0.000	0.000
241	C	367	ASP	-1	-0.838	-0.918	38.247	-7.924	-7.924	0.000	0.000	0.000	0.000
242	C	368	GLU	-1	-0.854	-0.886	39.232	-7.273	-7.273	0.000	0.000	0.000	0.000
243	C	369	ALA	0	0.023	0.024	36.244	-0.146	-0.146	0.000	0.000	0.000	0.000
244	C	370	LEU	0	0.007	-0.012	32.996	-0.253	-0.253	0.000	0.000	0.000	0.000
245	C	371	LYS	1	0.854	0.916	34.447	7.825	7.825	0.000	0.000	0.000	0.000
246	C	372	ASP	-1	-0.830	-0.896	34.999	-8.267	-8.267	0.000	0.000	0.000	0.000
247	C	373	ALA	0	-0.026	-0.015	30.714	-0.232	-0.232	0.000	0.000	0.000	0.000
248	C	374	GLN	0	0.013	0.006	30.299	-0.432	-0.432	0.000	0.000	0.000	0.000
249	C	375	THR	0	-0.038	-0.034	31.147	-0.189	-0.189	0.000	0.000	0.000	0.000
250	C	376	ASN	0	-0.077	-0.054	29.974	-0.131	-0.131	0.000	0.000	0.000	0.000
251	C	377	SER	0	-0.035	-0.022	26.828	-0.472	-0.472	0.000	0.000	0.000	0.000
252	C	378	SER	0	-0.118	-0.059	27.109	-0.150	-0.150	0.000	0.000	0.000	0.000

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