FMO DATABASE

FMODB ID: 395GL

Calculation Name: 3E9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMW9

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1978671.385534
FMO2-HF: Nuclear repulsion	1908075.61999
FMO2-HF: Total energy	-70595.765544
FMO2-MP2: Total energy	-70805.767504

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-316.301	-309.069	36.65	-19.569	-24.31	-0.202

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.923

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	6	ALA	0	-0.014	-0.014	3.872	-4.122	-1.893	-0.008	-1.164	-1.057	0.004
4	A	7	VAL	0	0.005	0.008	5.876	3.854	3.854	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.010	0.003	9.669	-0.562	-0.562	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.029	0.018	12.515	1.481	1.481	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.043	0.017	16.151	-0.192	-0.192	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.004	0.001	15.379	0.148	0.148	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.031	0.024	16.976	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.010	0.000	19.860	0.932	0.932	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.003	-0.011	19.464	-0.677	-0.677	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.017	-0.003	17.158	-0.605	-0.605	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.047	0.035	15.317	-1.280	-1.280	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.048	0.024	14.808	-1.522	-1.522	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.840	-0.902	14.998	-19.307	-19.307	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.035	-0.019	10.544	-1.713	-1.713	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.020	0.009	10.258	-3.153	-3.153	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.849	0.910	10.494	17.251	17.251	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.846	-0.898	8.259	-34.491	-34.491	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.026	0.005	5.135	-3.668	-3.668	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.005	-0.014	5.752	-5.676	-5.676	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.832	0.926	6.545	37.722	37.722	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.794	-0.864	1.687	-110.192	-114.520	15.673	-6.672	-4.673	-0.074
24	A	27	HIS	0	-0.022	-0.004	2.095	-46.580	-44.291	17.377	-7.549	-12.116	-0.088
25	A	28	ILE	0	0.043	0.035	3.348	6.975	7.603	0.028	-0.030	-0.626	0.000
26	A	29	VAL	0	-0.048	-0.023	5.814	-2.145	-2.145	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.037	0.022	7.810	2.677	2.677	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.005	-0.014	11.232	-0.515	-0.515	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.020	0.006	14.043	1.361	1.361	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.055	-0.041	16.836	-0.253	-0.253	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.846	0.915	20.161	12.416	12.416	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.001	-0.010	23.320	0.543	0.543	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.075	0.029	23.179	-0.507	-0.507	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.904	-0.930	23.758	-11.991	-11.991	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.029	-0.027	21.396	-0.455	-0.455	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.031	-0.010	18.123	-0.876	-0.876	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.003	0.007	19.210	-0.630	-0.630	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.007	-0.007	20.341	-0.363	-0.363	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.063	-0.044	15.327	-0.682	-0.682	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.011	-0.009	15.677	-1.176	-1.176	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.964	-0.963	16.708	-14.221	-14.221	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.123	-0.048	12.306	-0.173	-0.173	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.868	-0.939	10.595	-21.004	-21.004	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.008	-0.009	8.408	-2.032	-2.032	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.043	-0.019	8.780	-2.755	-2.755	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.782	-0.878	11.237	-16.784	-16.784	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.001	0.016	13.093	-0.302	-0.302	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.052	-0.045	14.396	0.782	0.782	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.851	-0.942	18.149	-13.120	-13.120	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.051	-0.054	19.925	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.842	-0.913	22.026	-11.415	-11.415	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.030	0.005	18.009	0.122	0.122	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.016	-0.007	22.111	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.853	0.943	25.155	11.542	11.542	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.813	-0.885	21.826	-13.320	-13.320	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.077	-0.029	19.617	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.025	-0.021	22.343	0.063	0.063	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.953	-0.973	25.891	-9.766	-9.766	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.841	-0.925	25.152	-11.194	-11.194	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.024	-0.007	24.039	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.016	0.000	20.035	-0.439	-0.439	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.008	-0.008	17.330	0.457	0.457	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.809	-0.901	17.550	-13.811	-13.811	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.751	0.844	15.812	16.783	16.783	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.014	0.009	12.008	-1.043	-1.043	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.786	0.908	13.422	12.785	12.785	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.081	-0.033	12.598	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.013	0.009	8.533	-0.339	-0.339	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.848	-0.924	8.920	-22.558	-22.558	0.000	0.000	0.000	0.000
70	A	73	HIS	1	0.803	0.887	5.380	25.979	25.979	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.010	0.000	5.975	-0.504	-0.504	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.791	-0.893	2.464	-58.194	-52.782	3.579	-3.857	-5.134	-0.044
73	A	76	THR	0	-0.029	-0.012	3.400	2.489	2.811	0.000	-0.059	-0.262	0.000
74	A	77	LEU	0	-0.010	-0.001	6.272	2.222	2.222	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.013	-0.009	9.249	0.814	0.814	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.004	-0.002	11.871	1.337	1.337	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.012	-0.008	15.673	0.428	0.428	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.049	-0.010	17.444	0.983	0.983	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.086	0.038	40.419	0.103	0.103	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.011	-0.024	38.732	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	94	VAL	0	-0.015	0.004	37.897	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.040	0.021	36.583	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.863	-0.913	34.486	-9.212	-9.212	0.000	0.000	0.000	0.000
84	A	97	TRP	0	0.008	-0.020	33.162	-0.378	-0.378	0.000	0.000	0.000	0.000
85	A	98	HIS	0	0.023	0.018	32.359	-0.428	-0.428	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.055	0.036	30.506	-0.344	-0.344	0.000	0.000	0.000	0.000
87	A	100	HIS	0	-0.015	-0.018	28.576	-0.672	-0.672	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.025	-0.017	27.473	-0.436	-0.436	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.839	-0.924	27.008	-11.187	-11.187	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.037	-0.014	23.526	-0.525	-0.525	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.005	0.002	22.931	-1.077	-1.077	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.022	-0.023	23.241	-0.226	-0.226	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.006	-0.003	23.269	-0.469	-0.469	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.038	0.027	20.269	-0.305	-0.305	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.012	0.002	18.667	-0.613	-0.613	0.000	0.000	0.000	0.000
96	A	109	ALA	0	-0.007	0.016	18.470	-0.818	-0.818	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.742	-0.822	19.878	-13.676	-13.676	0.000	0.000	0.000	0.000
98	A	111	LEU	0	0.023	0.010	15.292	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.009	-0.026	15.265	-1.391	-1.391	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.778	0.851	16.150	13.047	13.047	0.000	0.000	0.000	0.000
101	A	114	GLN	0	-0.105	-0.071	17.838	-0.499	-0.499	0.000	0.000	0.000	0.000
102	A	115	LEU	0	0.021	0.006	11.737	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.013	0.014	13.068	-1.185	-1.185	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.024	-0.025	14.278	-0.601	-0.601	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.048	0.039	9.707	-0.386	-0.386	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.006	0.000	9.264	-2.125	-2.125	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.809	0.859	10.314	15.180	15.180	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.042	-0.010	10.272	-0.370	-0.370	0.000	0.000	0.000	0.000
109	A	122	ALA	0	-0.033	-0.021	5.983	-0.148	-0.148	0.000	0.000	0.000	0.000
110	A	123	SER	0	-0.041	-0.006	7.069	-1.894	-1.894	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.018	0.026	6.651	-1.750	-1.750	0.000	0.000	0.000	0.000
112	A	125	CYS	0	-0.052	-0.018	6.564	4.277	4.277	0.000	0.000	0.000	0.000
113	A	126	VAL	0	0.026	0.016	8.548	-1.085	-1.085	0.000	0.000	0.000	0.000
114	A	127	ILE	0	-0.036	-0.026	8.918	1.541	1.541	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.006	0.001	12.686	0.297	0.297	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.005	-0.002	14.896	0.126	0.126	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.050	-0.045	17.839	1.275	1.275	0.000	0.000	0.000	0.000
118	A	141	ASN	0	0.046	0.024	34.593	0.149	0.149	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.028	-0.023	34.476	-0.321	-0.321	0.000	0.000	0.000	0.000
120	A	143	ILE	0	0.038	0.033	32.240	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.032	-0.033	30.254	-0.315	-0.315	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.003	0.006	29.600	-0.357	-0.357	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.021	0.017	30.356	-0.262	-0.262	0.000	0.000	0.000	0.000
124	A	147	SER	0	0.016	0.000	27.344	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	148	LYS	1	0.899	0.955	25.219	12.001	12.001	0.000	0.000	0.000	0.000
126	A	149	HIS	0	-0.094	-0.046	25.538	-0.294	-0.294	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.014	-0.008	26.731	-0.226	-0.226	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.014	0.022	19.955	-0.221	-0.221	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.847	0.913	21.816	13.363	13.363	0.000	0.000	0.000	0.000
130	A	153	GLY	0	-0.007	-0.007	22.945	-0.241	-0.241	0.000	0.000	0.000	0.000
131	A	154	LEU	0	0.004	0.004	20.859	0.012	0.012	0.000	0.000	0.000	0.000
132	A	155	ALA	0	0.022	0.016	18.450	-0.309	-0.309	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.761	-0.859	19.678	-14.737	-14.737	0.000	0.000	0.000	0.000
134	A	157	ALA	0	-0.078	-0.019	22.027	0.332	0.332	0.000	0.000	0.000	0.000
135	A	158	PHE	0	0.115	0.051	15.099	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.790	0.870	16.795	16.724	16.724	0.000	0.000	0.000	0.000
137	A	160	LYS	1	0.799	0.879	18.747	12.644	12.644	0.000	0.000	0.000	0.000
138	A	161	GLU	-1	-0.960	-0.974	20.878	-13.136	-13.136	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.722	-0.821	15.827	-16.745	-16.745	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.001	0.016	16.010	-0.759	-0.759	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.066	-0.041	16.546	-0.354	-0.354	0.000	0.000	0.000	0.000
142	A	165	ASN	0	-0.090	-0.055	16.102	0.781	0.781	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.024	0.017	12.724	-0.821	-0.821	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.020	0.008	11.120	-1.665	-1.665	0.000	0.000	0.000	0.000
145	A	168	ARG	1	0.814	0.885	6.790	36.091	36.091	0.000	0.000	0.000	0.000
146	A	169	VAL	0	0.005	0.008	11.848	-0.794	-0.794	0.000	0.000	0.000	0.000
147	A	170	SER	0	-0.037	-0.032	13.033	1.261	1.261	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.017	-0.016	14.750	0.210	0.210	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.025	0.028	13.850	0.438	0.438	0.000	0.000	0.000	0.000
150	A	173	SER	0	0.021	-0.012	16.894	0.383	0.383	0.000	0.000	0.000	0.000
151	A	174	PRO	0	0.003	0.015	19.643	0.549	0.549	0.000	0.000	0.000	0.000
152	A	175	GLY	0	0.060	0.029	22.470	0.314	0.314	0.000	0.000	0.000	0.000
153	A	176	PRO	0	-0.018	-0.008	26.258	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.035	-0.023	29.325	0.539	0.539	0.000	0.000	0.000	0.000
155	A	194	ARG	1	0.978	0.991	31.159	9.406	9.406	0.000	0.000	0.000	0.000
156	A	195	PRO	0	-0.022	-0.030	30.869	-0.194	-0.194	0.000	0.000	0.000	0.000
157	A	196	GLU	-1	-0.792	-0.924	24.997	-12.456	-12.456	0.000	0.000	0.000	0.000
158	A	197	ILE	0	0.018	0.010	25.484	-0.415	-0.415	0.000	0.000	0.000	0.000
159	A	198	TYR	0	-0.028	-0.011	26.847	0.059	0.059	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.077	-0.027	21.108	0.074	0.074	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.858	-0.936	20.747	-14.575	-14.575	0.000	0.000	0.000	0.000
162	A	201	PRO	0	0.006	0.010	18.870	-0.712	-0.712	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.892	0.938	11.949	22.762	22.762	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.868	-0.931	15.197	-18.730	-18.730	0.000	0.000	0.000	0.000
165	A	204	ILE	0	-0.029	-0.015	15.246	-0.612	-0.612	0.000	0.000	0.000	0.000
166	A	205	ALA	0	0.037	0.022	11.909	-1.284	-1.284	0.000	0.000	0.000	0.000
167	A	206	ASN	0	-0.040	-0.021	11.030	-3.919	-3.919	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.035	-0.012	12.028	-1.135	-1.135	0.000	0.000	0.000	0.000
169	A	208	ILE	0	0.021	-0.003	8.450	-0.541	-0.541	0.000	0.000	0.000	0.000
170	A	209	ARG	1	0.698	0.808	3.096	55.653	56.075	0.002	-0.205	-0.219	0.000
171	A	210	PHE	0	-0.028	-0.022	7.954	-2.142	-2.142	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.046	-0.032	9.641	0.327	0.327	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.033	-0.016	3.646	1.264	1.446	0.000	-0.031	-0.151	0.000
174	A	213	ASP	-1	-0.824	-0.905	4.853	-56.834	-56.758	-0.001	-0.002	-0.072	0.000
175	A	214	ALA	0	-0.041	-0.004	6.508	3.847	3.847	0.000	0.000	0.000	0.000
176	A	215	GLY	0	0.033	0.020	8.494	-2.142	-2.142	0.000	0.000	0.000	0.000
177	A	216	GLU	-1	-0.868	-0.952	8.586	-30.243	-30.243	0.000	0.000	0.000	0.000
178	A	217	THR	0	-0.083	-0.034	11.410	0.721	0.721	0.000	0.000	0.000	0.000
179	A	218	THR	0	-0.046	-0.012	12.965	1.902	1.902	0.000	0.000	0.000	0.000
180	A	219	GLN	0	0.075	0.032	12.449	-1.683	-1.683	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.013	0.020	12.468	1.895	1.895	0.000	0.000	0.000	0.000
182	A	221	THR	0	0.007	0.014	14.489	-0.482	-0.482	0.000	0.000	0.000	0.000
183	A	222	ASN	0	0.000	-0.011	16.841	0.246	0.246	0.000	0.000	0.000	0.000
184	A	223	VAL	0	0.012	0.014	14.914	0.052	0.052	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.811	-0.874	18.129	-13.551	-13.551	0.000	0.000	0.000	0.000
186	A	225	VAL	0	-0.005	0.003	18.753	0.048	0.048	0.000	0.000	0.000	0.000
187	A	226	ARG	1	0.806	0.881	22.047	13.201	13.201	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.003	0.019	25.031	-0.254	-0.254	0.000	0.000	0.000	0.000
189	A	228	ARG	1	0.984	1.009	25.685	12.087	12.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)