FMO DATABASE

FMODB ID: 3JL7L

Calculation Name: 5C00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C00

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NFK7

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2268556.049789
FMO2-HF: Nuclear repulsion	2191064.71187
FMO2-HF: Total energy	-77491.337919
FMO2-MP2: Total energy	-77718.869235

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:43:LYS)

Summations of interaction energy for fragment #1(A:43: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.
-115.123	-111.04	0.197	-1.917	-2.363	-0.013

Interaction energy analysis for fragmet #1(A:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.940

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	45	HIS	0	-0.047	-0.033	3.017	-13.190	-9.214	0.198	-1.915	-2.259	-0.013
4	A	46	GLN	0	-0.016	-0.025	5.335	3.833	3.940	-0.001	-0.002	-0.104	0.000
5	A	47	ALA	0	-0.019	0.010	8.752	1.008	1.008	0.000	0.000	0.000	0.000
6	A	48	ASN	0	-0.001	-0.015	7.981	-2.019	-2.019	0.000	0.000	0.000	0.000
7	A	49	LYS	1	0.972	0.968	7.714	21.727	21.727	0.000	0.000	0.000	0.000
8	A	50	TYR	0	-0.054	-0.043	9.464	0.796	0.796	0.000	0.000	0.000	0.000
9	A	51	ALA	0	-0.044	0.008	12.344	0.819	0.819	0.000	0.000	0.000	0.000
10	A	52	ASP	-1	-0.864	-0.906	14.286	-14.599	-14.599	0.000	0.000	0.000	0.000
11	A	53	TYR	0	-0.069	-0.061	13.031	-0.238	-0.238	0.000	0.000	0.000	0.000
12	A	54	ASP	-1	-0.933	-0.973	19.237	-11.057	-11.057	0.000	0.000	0.000	0.000
13	A	55	LYS	1	0.886	0.939	20.046	12.341	12.341	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.912	-0.932	23.691	-9.531	-9.531	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.043	-0.010	26.556	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	58	VAL	0	-0.002	-0.005	27.829	0.175	0.175	0.000	0.000	0.000	0.000
17	A	59	SER	0	-0.052	-0.032	30.167	0.043	0.043	0.000	0.000	0.000	0.000
18	A	60	PHE	0	-0.056	-0.018	28.718	0.248	0.248	0.000	0.000	0.000	0.000
19	A	61	THR	0	0.003	-0.010	30.219	-0.306	-0.306	0.000	0.000	0.000	0.000
20	A	62	GLY	0	0.061	-0.004	29.688	0.047	0.047	0.000	0.000	0.000	0.000
21	A	63	SER	0	-0.085	-0.037	29.738	0.177	0.177	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.066	0.047	25.875	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	65	THR	0	-0.042	-0.034	29.355	0.170	0.170	0.000	0.000	0.000	0.000
24	A	66	ASP	-1	-0.906	-0.953	32.738	-8.143	-8.143	0.000	0.000	0.000	0.000
25	A	67	SER	0	0.027	0.021	30.807	0.016	0.016	0.000	0.000	0.000	0.000
26	A	68	ALA	0	0.004	0.019	30.800	-0.201	-0.201	0.000	0.000	0.000	0.000
27	A	69	ILE	0	-0.012	-0.006	25.222	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	70	VAL	0	-0.045	-0.026	29.297	0.132	0.132	0.000	0.000	0.000	0.000
29	A	71	LEU	0	0.009	0.026	28.427	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	72	LYS	1	0.889	0.924	32.314	8.663	8.663	0.000	0.000	0.000	0.000
31	A	73	ALA	0	0.103	0.052	34.353	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	74	VAL	0	-0.002	-0.009	34.852	0.054	0.054	0.000	0.000	0.000	0.000
33	A	75	ASN	0	-0.073	-0.032	37.024	0.118	0.118	0.000	0.000	0.000	0.000
34	A	76	ALA	0	0.020	0.020	39.151	0.102	0.102	0.000	0.000	0.000	0.000
35	A	77	LYS	1	0.902	0.955	41.057	6.630	6.630	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.910	0.932	43.908	6.419	6.419	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.962	-0.984	45.879	-6.256	-6.256	0.000	0.000	0.000	0.000
38	A	80	ALA	0	0.005	0.033	42.211	0.022	0.022	0.000	0.000	0.000	0.000
39	A	81	LYS	1	0.913	0.966	43.715	6.422	6.422	0.000	0.000	0.000	0.000
40	A	82	LYS	1	0.939	0.966	40.632	6.656	6.656	0.000	0.000	0.000	0.000
41	A	83	ILE	0	0.010	0.011	37.663	0.096	0.096	0.000	0.000	0.000	0.000
42	A	84	ASP	-1	-0.890	-0.923	36.832	-8.022	-8.022	0.000	0.000	0.000	0.000
43	A	85	PHE	0	0.013	-0.007	32.991	0.145	0.145	0.000	0.000	0.000	0.000
44	A	86	TYR	0	0.007	-0.004	33.258	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	87	GLU	-1	-0.750	-0.885	28.734	-10.346	-10.346	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.691	-0.835	26.827	-11.764	-11.764	0.000	0.000	0.000	0.000
47	A	89	PHE	0	0.060	0.016	22.742	0.039	0.039	0.000	0.000	0.000	0.000
48	A	90	SER	0	-0.033	-0.029	23.960	-0.712	-0.712	0.000	0.000	0.000	0.000
49	A	91	CYS	0	-0.093	0.017	25.475	0.279	0.279	0.000	0.000	0.000	0.000
50	A	92	PRO	0	0.032	0.017	28.727	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	93	HIS	0	0.029	0.009	29.721	0.200	0.200	0.000	0.000	0.000	0.000
52	A	94	CYS	0	-0.036	-0.008	29.646	0.246	0.246	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.033	0.018	27.516	0.072	0.072	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.903	-0.949	29.364	-9.323	-9.323	0.000	0.000	0.000	0.000
55	A	97	LEU	0	-0.008	-0.010	32.505	0.207	0.207	0.000	0.000	0.000	0.000
56	A	98	GLY	0	0.020	0.010	31.115	0.224	0.224	0.000	0.000	0.000	0.000
57	A	99	GLU	-1	-0.950	-0.968	30.355	-9.952	-9.952	0.000	0.000	0.000	0.000
58	A	100	VAL	0	-0.029	0.000	32.418	0.179	0.179	0.000	0.000	0.000	0.000
59	A	101	THR	0	-0.059	-0.042	35.342	0.192	0.192	0.000	0.000	0.000	0.000
60	A	102	ASP	-1	-0.802	-0.911	29.818	-9.876	-9.876	0.000	0.000	0.000	0.000
61	A	103	GLY	0	0.008	0.026	33.125	0.052	0.052	0.000	0.000	0.000	0.000
62	A	104	PRO	0	0.031	-0.004	34.725	0.116	0.116	0.000	0.000	0.000	0.000
63	A	105	MET	0	-0.008	0.015	31.825	0.221	0.221	0.000	0.000	0.000	0.000
64	A	106	THR	0	0.001	-0.016	31.925	0.047	0.047	0.000	0.000	0.000	0.000
65	A	107	LYS	1	0.898	0.957	34.172	8.540	8.540	0.000	0.000	0.000	0.000
66	A	108	ALA	0	0.025	0.023	37.761	0.163	0.163	0.000	0.000	0.000	0.000
67	A	109	ILE	0	-0.019	-0.010	33.468	0.153	0.153	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.840	-0.937	33.460	-8.443	-8.443	0.000	0.000	0.000	0.000
69	A	111	ASN	0	-0.031	-0.005	37.178	0.079	0.079	0.000	0.000	0.000	0.000
70	A	112	GLY	0	-0.062	-0.031	39.789	0.188	0.188	0.000	0.000	0.000	0.000
71	A	113	ASP	-1	-0.858	-0.925	41.234	-6.627	-6.627	0.000	0.000	0.000	0.000
72	A	114	ILE	0	-0.055	-0.026	37.817	0.093	0.093	0.000	0.000	0.000	0.000
73	A	115	VAL	0	-0.028	-0.014	36.682	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	116	VAL	0	0.026	0.007	33.649	0.102	0.102	0.000	0.000	0.000	0.000
75	A	117	ASN	0	-0.076	-0.043	33.695	-0.300	-0.300	0.000	0.000	0.000	0.000
76	A	118	LEU	0	0.052	0.029	28.448	0.074	0.074	0.000	0.000	0.000	0.000
77	A	119	ARG	1	0.743	0.859	30.623	8.343	8.343	0.000	0.000	0.000	0.000
78	A	120	ILE	0	0.005	0.001	25.689	0.052	0.052	0.000	0.000	0.000	0.000
79	A	121	LEU	0	-0.025	-0.014	28.973	0.093	0.093	0.000	0.000	0.000	0.000
80	A	122	ASN	0	0.014	-0.014	25.335	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	123	PHE	0	0.080	0.036	27.429	-0.154	-0.154	0.000	0.000	0.000	0.000
82	A	124	LEU	0	-0.061	-0.025	27.653	0.109	0.109	0.000	0.000	0.000	0.000
83	A	125	ASP	-1	-0.796	-0.898	23.617	-13.783	-13.783	0.000	0.000	0.000	0.000
84	A	126	ARG	1	0.850	0.926	26.331	10.808	10.808	0.000	0.000	0.000	0.000
85	A	127	ASP	-1	-0.888	-0.949	29.535	-9.716	-9.716	0.000	0.000	0.000	0.000
86	A	128	GLY	0	-0.032	0.007	25.782	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	129	ASP	-1	-0.917	-0.956	24.082	-12.806	-12.806	0.000	0.000	0.000	0.000
88	A	130	ASP	-1	-0.797	-0.910	18.547	-17.317	-17.317	0.000	0.000	0.000	0.000
89	A	131	GLY	0	-0.013	0.007	19.609	-0.901	-0.901	0.000	0.000	0.000	0.000
90	A	132	ASN	0	0.011	-0.013	19.106	-1.128	-1.128	0.000	0.000	0.000	0.000
91	A	133	SER	0	-0.027	-0.032	20.306	-0.278	-0.278	0.000	0.000	0.000	0.000
92	A	134	THR	0	-0.031	-0.012	20.825	0.356	0.356	0.000	0.000	0.000	0.000
93	A	135	LYS	1	0.829	0.933	15.036	18.292	18.292	0.000	0.000	0.000	0.000
94	A	136	ALA	0	0.015	0.018	17.794	-0.285	-0.285	0.000	0.000	0.000	0.000
95	A	137	GLY	0	0.011	-0.003	19.317	0.202	0.202	0.000	0.000	0.000	0.000
96	A	138	ALA	0	-0.010	-0.011	19.200	0.334	0.334	0.000	0.000	0.000	0.000
97	A	139	ALA	0	-0.002	0.006	15.817	0.025	0.025	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.033	0.008	17.344	0.209	0.209	0.000	0.000	0.000	0.000
99	A	141	LEU	0	-0.018	-0.009	20.153	0.448	0.448	0.000	0.000	0.000	0.000
100	A	142	ALA	0	0.006	-0.002	17.230	0.418	0.418	0.000	0.000	0.000	0.000
101	A	143	VAL	0	-0.013	-0.001	17.028	0.188	0.188	0.000	0.000	0.000	0.000
102	A	144	ALA	0	0.005	0.014	19.410	0.424	0.424	0.000	0.000	0.000	0.000
103	A	145	GLN	0	-0.042	-0.015	21.605	0.571	0.571	0.000	0.000	0.000	0.000
104	A	146	SER	0	-0.098	-0.063	19.775	0.258	0.258	0.000	0.000	0.000	0.000
105	A	147	GLY	0	-0.018	-0.004	21.878	0.207	0.207	0.000	0.000	0.000	0.000
106	A	148	ASP	-1	-0.843	-0.871	20.257	-11.976	-11.976	0.000	0.000	0.000	0.000
107	A	149	TRP	0	0.033	0.000	22.721	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.812	-0.905	24.221	-10.508	-10.508	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.083	-0.071	17.961	-0.250	-0.250	0.000	0.000	0.000	0.000
110	A	152	TYR	0	-0.015	-0.012	20.886	-0.382	-0.382	0.000	0.000	0.000	0.000
111	A	153	TRP	0	-0.041	-0.026	22.267	-0.253	-0.253	0.000	0.000	0.000	0.000
112	A	154	ASN	0	0.006	-0.012	21.856	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	155	TYR	0	-0.055	-0.038	14.524	-0.187	-0.187	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.767	0.856	20.165	10.219	10.219	0.000	0.000	0.000	0.000
115	A	157	ALA	0	0.067	0.031	23.038	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	158	LEU	0	-0.026	-0.003	17.572	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	159	LEU	0	-0.040	-0.023	17.327	-0.293	-0.293	0.000	0.000	0.000	0.000
118	A	160	MET	0	-0.037	-0.011	21.051	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	161	LYS	1	0.969	0.990	23.336	12.312	12.312	0.000	0.000	0.000	0.000
120	A	162	GLU	-1	-0.857	-0.942	19.418	-14.266	-14.266	0.000	0.000	0.000	0.000
121	A	163	GLN	0	0.033	0.050	20.666	-0.389	-0.389	0.000	0.000	0.000	0.000
122	A	164	LYS	1	0.843	0.880	21.682	11.939	11.939	0.000	0.000	0.000	0.000
123	A	165	ASN	0	-0.058	-0.028	18.451	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	166	ILE	0	0.005	0.027	16.690	-1.004	-1.004	0.000	0.000	0.000	0.000
125	A	167	TYR	0	-0.018	-0.001	17.243	-0.838	-0.838	0.000	0.000	0.000	0.000
126	A	168	GLY	0	-0.028	-0.022	18.243	0.191	0.191	0.000	0.000	0.000	0.000
127	A	169	LYS	1	0.812	0.912	14.787	16.224	16.224	0.000	0.000	0.000	0.000
128	A	170	TRP	0	0.026	0.022	12.436	-1.826	-1.826	0.000	0.000	0.000	0.000
129	A	171	GLY	0	-0.002	-0.008	11.353	1.449	1.449	0.000	0.000	0.000	0.000
130	A	172	ASP	-1	-0.764	-0.893	11.521	-20.517	-20.517	0.000	0.000	0.000	0.000
131	A	173	ASN	0	-0.009	-0.013	6.226	1.443	1.443	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.779	-0.866	8.261	-32.705	-32.705	0.000	0.000	0.000	0.000
133	A	175	PHE	0	0.047	0.015	10.040	1.135	1.135	0.000	0.000	0.000	0.000
134	A	176	ALA	0	0.002	0.014	8.817	1.218	1.218	0.000	0.000	0.000	0.000
135	A	177	ASP	-1	-0.719	-0.845	6.216	-35.705	-35.705	0.000	0.000	0.000	0.000
136	A	178	VAL	0	-0.015	-0.002	8.963	1.397	1.397	0.000	0.000	0.000	0.000
137	A	179	ALA	0	0.031	0.020	12.675	1.238	1.238	0.000	0.000	0.000	0.000
138	A	180	LYS	1	0.907	0.961	9.201	18.878	18.878	0.000	0.000	0.000	0.000
139	A	181	SER	0	-0.065	-0.035	11.232	0.794	0.794	0.000	0.000	0.000	0.000
140	A	182	LEU	0	0.005	0.015	13.222	0.817	0.817	0.000	0.000	0.000	0.000
141	A	183	GLY	0	-0.039	-0.023	15.255	0.994	0.994	0.000	0.000	0.000	0.000
142	A	184	ALA	0	0.004	0.023	14.064	0.482	0.482	0.000	0.000	0.000	0.000
143	A	185	SER	0	0.032	0.005	14.156	-0.774	-0.774	0.000	0.000	0.000	0.000
144	A	186	ASP	-1	-0.845	-0.938	11.486	-18.273	-18.273	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.967	-0.983	11.887	-14.380	-14.380	0.000	0.000	0.000	0.000
146	A	188	VAL	0	0.034	0.017	14.375	-0.327	-0.327	0.000	0.000	0.000	0.000
147	A	189	THR	0	-0.032	-0.030	8.682	-0.668	-0.668	0.000	0.000	0.000	0.000
148	A	190	GLN	0	-0.073	-0.051	8.359	-2.403	-2.403	0.000	0.000	0.000	0.000
149	A	191	LYS	1	0.977	1.003	10.741	13.449	13.449	0.000	0.000	0.000	0.000
150	A	192	ILE	0	-0.052	-0.016	12.163	0.081	0.081	0.000	0.000	0.000	0.000
151	A	193	ARG	1	0.761	0.871	6.071	30.078	30.078	0.000	0.000	0.000	0.000
152	A	194	GLU	-1	-0.908	-0.936	10.481	-19.577	-19.577	0.000	0.000	0.000	0.000
153	A	195	GLY	0	-0.020	-0.007	13.240	0.814	0.814	0.000	0.000	0.000	0.000
154	A	196	GLY	0	0.034	0.009	15.825	0.908	0.908	0.000	0.000	0.000	0.000
155	A	197	ALA	0	-0.029	-0.009	17.835	0.719	0.719	0.000	0.000	0.000	0.000
156	A	198	LYS	1	0.808	0.874	15.788	18.348	18.348	0.000	0.000	0.000	0.000
157	A	199	GLU	-1	-0.915	-0.951	21.154	-13.272	-13.272	0.000	0.000	0.000	0.000
158	A	200	ASP	-1	-0.849	-0.940	23.916	-10.437	-10.437	0.000	0.000	0.000	0.000
159	A	201	PHE	0	-0.037	-0.005	23.014	0.382	0.382	0.000	0.000	0.000	0.000
160	A	202	ARG	1	0.897	0.934	20.877	13.843	13.843	0.000	0.000	0.000	0.000
161	A	203	LYS	1	0.924	0.979	26.797	10.298	10.298	0.000	0.000	0.000	0.000
162	A	204	PHE	0	-0.048	-0.040	27.285	0.446	0.446	0.000	0.000	0.000	0.000
163	A	205	ALA	0	0.030	0.028	27.802	0.345	0.345	0.000	0.000	0.000	0.000
164	A	206	GLU	-1	-0.843	-0.911	29.853	-8.946	-8.946	0.000	0.000	0.000	0.000
165	A	207	ALA	0	-0.025	-0.018	32.557	0.335	0.335	0.000	0.000	0.000	0.000
166	A	208	ASN	0	-0.020	-0.013	30.776	0.592	0.592	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.013	0.002	33.672	0.235	0.235	0.000	0.000	0.000	0.000
168	A	210	LYS	1	0.915	0.956	35.373	8.812	8.812	0.000	0.000	0.000	0.000
169	A	211	LYS	1	0.845	0.933	37.703	7.889	7.889	0.000	0.000	0.000	0.000
170	A	212	LEU	0	-0.025	-0.002	36.340	0.184	0.184	0.000	0.000	0.000	0.000
171	A	213	GLU	-1	-0.919	-0.963	39.107	-7.947	-7.947	0.000	0.000	0.000	0.000
172	A	214	LYS	1	0.867	0.943	41.214	7.135	7.135	0.000	0.000	0.000	0.000
173	A	215	ASP	-1	-0.898	-0.966	42.317	-7.097	-7.097	0.000	0.000	0.000	0.000
174	A	216	GLY	0	0.006	-0.008	42.644	0.130	0.130	0.000	0.000	0.000	0.000
175	A	217	GLY	0	-0.081	-0.016	43.361	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	218	SER	0	-0.025	-0.018	40.877	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	219	VAL	0	0.069	0.040	34.386	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	220	SER	0	-0.033	-0.013	35.465	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	221	SER	0	-0.008	-0.028	32.223	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.053	0.007	33.891	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	223	ARG	1	0.720	0.835	34.965	8.145	8.145	0.000	0.000	0.000	0.000
182	A	224	VAL	0	0.053	0.033	36.984	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	225	PHE	0	-0.006	0.007	39.271	0.213	0.213	0.000	0.000	0.000	0.000
184	A	226	ILE	0	0.020	0.003	41.041	-0.137	-0.137	0.000	0.000	0.000	0.000
185	A	227	ASP	-1	-0.876	-0.944	43.375	-6.558	-6.558	0.000	0.000	0.000	0.000
186	A	228	GLY	0	-0.013	-0.013	43.707	0.150	0.150	0.000	0.000	0.000	0.000
187	A	229	LYS	1	0.928	0.973	45.097	6.374	6.374	0.000	0.000	0.000	0.000
188	A	230	GLU	-1	-0.852	-0.903	42.237	-7.511	-7.511	0.000	0.000	0.000	0.000
189	A	231	VAL	0	-0.032	-0.023	42.614	0.200	0.200	0.000	0.000	0.000	0.000
190	A	232	LYS	1	0.945	0.970	43.294	6.573	6.573	0.000	0.000	0.000	0.000
191	A	233	ASN	0	-0.016	-0.011	45.298	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	234	GLY	0	0.065	0.030	45.738	0.015	0.015	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.036	0.008	39.636	0.017	0.017	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.885	-0.949	39.773	-7.827	-7.827	0.000	0.000	0.000	0.000
195	A	237	THR	0	-0.017	-0.001	41.194	0.000	0.000	0.000	0.000	0.000	0.000
196	A	238	TRP	0	0.013	-0.007	36.083	0.271	0.271	0.000	0.000	0.000	0.000
197	A	239	VAL	0	0.042	0.028	38.417	0.122	0.122	0.000	0.000	0.000	0.000
198	A	240	GLU	-1	-0.929	-0.969	41.562	-6.702	-6.702	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.083	-0.041	45.097	0.222	0.222	0.000	0.000	0.000	0.000
200	A	242	ALA	0	-0.046	-0.024	42.754	0.125	0.125	0.000	0.000	0.000	0.000
201	A	243	THR	0	-0.078	-0.038	43.194	0.097	0.097	0.000	0.000	0.000	0.000
202	A	244	SER	0	-0.050	-0.010	45.903	0.203	0.203	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:LYS)