FMO DATABASE

FMODB ID: JQ5M9

Calculation Name: 4N30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N30

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WY37

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1907112.686235
FMO2-HF: Nuclear repulsion	1836836.855748
FMO2-HF: Total energy	-70275.830487
FMO2-MP2: Total energy	-70480.825066

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:40:LYS)

Summations of interaction energy for fragment #1(A:40: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.
-149.633	-142.841	12.122	-10.074	-8.838	-0.128

Interaction energy analysis for fragmet #1(A:40:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.924

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	42	LEU	0	-0.001	-0.008	3.378	-5.909	-3.209	0.032	-1.509	-1.223	0.003
4	A	43	PRO	0	-0.021	-0.001	5.704	-1.304	-1.304	0.000	0.000	0.000	0.000
5	A	44	ALA	0	0.028	0.020	6.495	3.273	3.273	0.000	0.000	0.000	0.000
6	A	45	ASN	0	-0.044	-0.032	9.398	0.503	0.503	0.000	0.000	0.000	0.000
7	A	46	HIS	0	0.005	-0.019	12.815	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	47	SER	0	0.065	0.029	12.343	0.174	0.174	0.000	0.000	0.000	0.000
9	A	48	LEU	0	-0.042	-0.017	9.710	-0.695	-0.695	0.000	0.000	0.000	0.000
10	A	49	TYR	0	-0.054	-0.051	12.977	1.796	1.796	0.000	0.000	0.000	0.000
11	A	50	GLY	0	0.086	0.033	13.484	-0.862	-0.862	0.000	0.000	0.000	0.000
12	A	51	ASP	-1	-0.834	-0.914	12.001	-25.155	-25.155	0.000	0.000	0.000	0.000
13	A	52	ALA	0	0.014	0.005	9.428	-2.318	-2.318	0.000	0.000	0.000	0.000
14	A	53	LYS	1	0.842	0.911	7.677	22.806	22.806	0.000	0.000	0.000	0.000
15	A	54	ALA	0	0.005	0.026	8.316	-0.996	-0.996	0.000	0.000	0.000	0.000
16	A	55	ARG	1	0.847	0.922	6.593	23.499	23.499	0.000	0.000	0.000	0.000
17	A	56	TRP	0	-0.014	-0.011	6.717	-4.748	-4.748	0.000	0.000	0.000	0.000
18	A	57	THR	0	-0.010	-0.019	6.176	-1.925	-1.925	0.000	0.000	0.000	0.000
19	A	58	ILE	0	-0.005	-0.007	7.886	0.028	0.028	0.000	0.000	0.000	0.000
20	A	59	ASN	0	-0.042	-0.017	7.570	0.141	0.141	0.000	0.000	0.000	0.000
21	A	60	GLU	-1	-0.772	-0.891	11.493	-15.582	-15.582	0.000	0.000	0.000	0.000
22	A	61	TYR	0	-0.038	-0.010	11.791	-0.228	-0.228	0.000	0.000	0.000	0.000
23	A	62	ALA	0	0.041	-0.002	17.167	0.924	0.924	0.000	0.000	0.000	0.000
24	A	63	ASP	-1	-0.767	-0.887	20.324	-12.009	-12.009	0.000	0.000	0.000	0.000
25	A	64	LEU	0	0.029	-0.002	23.231	0.209	0.209	0.000	0.000	0.000	0.000
26	A	65	GLU	-1	-0.756	-0.816	25.616	-9.682	-9.682	0.000	0.000	0.000	0.000
27	A	66	CYS	0	-0.043	0.007	25.786	0.535	0.535	0.000	0.000	0.000	0.000
28	A	67	PRO	0	0.032	0.019	27.545	-0.268	-0.268	0.000	0.000	0.000	0.000
29	A	68	PHE	0	0.017	-0.020	26.345	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	69	CYS	0	-0.016	0.007	23.329	-0.495	-0.495	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.942	0.988	24.555	9.664	9.664	0.000	0.000	0.000	0.000
32	A	71	VAL	0	-0.039	-0.013	27.213	0.116	0.116	0.000	0.000	0.000	0.000
33	A	72	TYR	0	-0.039	-0.051	19.493	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	73	THR	0	0.031	-0.005	19.861	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	74	PRO	0	0.008	-0.002	21.088	-0.520	-0.520	0.000	0.000	0.000	0.000
36	A	75	ARG	1	0.873	0.942	23.297	11.251	11.251	0.000	0.000	0.000	0.000
37	A	76	LEU	0	-0.001	0.007	16.303	-0.209	-0.209	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.820	0.910	18.476	13.603	13.603	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.975	0.998	19.424	12.420	12.420	0.000	0.000	0.000	0.000
40	A	79	TRP	0	-0.059	-0.045	15.378	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	80	VAL	0	0.022	0.016	14.500	-0.176	-0.176	0.000	0.000	0.000	0.000
42	A	81	ASP	-1	-0.850	-0.899	16.934	-15.166	-15.166	0.000	0.000	0.000	0.000
43	A	82	SER	0	-0.103	-0.060	19.779	0.578	0.578	0.000	0.000	0.000	0.000
44	A	83	HIS	1	0.816	0.903	16.577	16.287	16.287	0.000	0.000	0.000	0.000
45	A	84	PRO	0	0.085	0.035	15.150	-1.137	-1.137	0.000	0.000	0.000	0.000
46	A	85	ASP	-1	-0.920	-0.945	12.393	-21.996	-21.996	0.000	0.000	0.000	0.000
47	A	86	VAL	0	-0.063	-0.034	10.669	-3.014	-3.014	0.000	0.000	0.000	0.000
48	A	87	ASN	0	-0.010	0.012	7.511	1.136	1.136	0.000	0.000	0.000	0.000
49	A	88	LEU	0	-0.009	0.001	11.011	-0.584	-0.584	0.000	0.000	0.000	0.000
50	A	89	VAL	0	-0.040	-0.024	8.773	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	90	TRP	0	0.030	0.009	12.017	0.233	0.233	0.000	0.000	0.000	0.000
52	A	91	ARG	1	0.781	0.856	8.235	25.169	25.169	0.000	0.000	0.000	0.000
53	A	92	HIS	0	-0.018	-0.017	14.973	1.551	1.551	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.006	-0.019	17.349	-0.261	-0.261	0.000	0.000	0.000	0.000
55	A	94	PRO	0	-0.007	0.003	19.831	0.475	0.475	0.000	0.000	0.000	0.000
56	A	95	LEU	0	0.008	0.005	23.296	0.134	0.134	0.000	0.000	0.000	0.000
57	A	96	GLN	0	0.052	0.014	25.488	0.129	0.129	0.000	0.000	0.000	0.000
58	A	97	MET	0	-0.073	-0.031	27.865	0.343	0.343	0.000	0.000	0.000	0.000
59	A	98	HIS	0	-0.027	-0.030	27.462	0.554	0.554	0.000	0.000	0.000	0.000
60	A	99	GLY	0	0.017	0.003	30.241	0.072	0.072	0.000	0.000	0.000	0.000
61	A	100	GLU	-1	-0.797	-0.891	28.231	-10.791	-10.791	0.000	0.000	0.000	0.000
62	A	101	ALA	0	0.022	0.034	28.998	-0.240	-0.240	0.000	0.000	0.000	0.000
63	A	102	ALA	0	0.050	0.017	25.825	-0.226	-0.226	0.000	0.000	0.000	0.000
64	A	103	ARG	1	0.823	0.899	24.299	10.175	10.175	0.000	0.000	0.000	0.000
65	A	104	HIS	0	-0.001	-0.009	24.702	-0.555	-0.555	0.000	0.000	0.000	0.000
66	A	105	GLN	0	0.021	-0.016	26.278	0.114	0.114	0.000	0.000	0.000	0.000
67	A	106	ALA	0	0.008	0.004	21.079	-0.301	-0.301	0.000	0.000	0.000	0.000
68	A	107	ARG	1	0.808	0.881	21.534	10.933	10.933	0.000	0.000	0.000	0.000
69	A	108	LEU	0	0.012	0.008	23.184	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	109	VAL	0	0.000	0.008	20.167	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.764	-0.856	16.645	-17.749	-17.749	0.000	0.000	0.000	0.000
72	A	111	CYS	0	-0.087	-0.032	19.923	-0.414	-0.414	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.027	0.014	22.905	0.215	0.215	0.000	0.000	0.000	0.000
74	A	113	GLY	0	-0.035	-0.021	19.137	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	114	ILE	0	-0.046	-0.026	19.582	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	115	GLN	0	-0.057	-0.035	21.153	0.486	0.486	0.000	0.000	0.000	0.000
77	A	116	GLY	0	0.023	0.004	22.745	0.395	0.395	0.000	0.000	0.000	0.000
78	A	117	GLY	0	-0.004	0.010	18.798	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	118	ALA	0	0.034	0.016	16.739	0.421	0.421	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.948	0.982	18.517	12.426	12.426	0.000	0.000	0.000	0.000
81	A	120	ALA	0	0.029	0.036	22.153	0.427	0.427	0.000	0.000	0.000	0.000
82	A	121	PHE	0	0.027	0.012	17.249	0.275	0.275	0.000	0.000	0.000	0.000
83	A	122	TRP	0	0.020	-0.019	15.652	0.874	0.874	0.000	0.000	0.000	0.000
84	A	123	SER	0	-0.040	-0.031	21.521	0.505	0.505	0.000	0.000	0.000	0.000
85	A	124	ALA	0	0.023	0.017	23.980	0.485	0.485	0.000	0.000	0.000	0.000
86	A	125	ILE	0	-0.005	0.006	19.557	0.358	0.358	0.000	0.000	0.000	0.000
87	A	126	ASP	-1	-0.835	-0.908	24.011	-12.748	-12.748	0.000	0.000	0.000	0.000
88	A	127	ALA	0	0.000	0.006	26.423	0.449	0.449	0.000	0.000	0.000	0.000
89	A	128	ILE	0	0.012	0.002	25.817	0.427	0.427	0.000	0.000	0.000	0.000
90	A	129	PHE	0	-0.013	-0.003	23.273	0.299	0.299	0.000	0.000	0.000	0.000
91	A	130	ALA	0	-0.077	-0.035	28.852	0.352	0.352	0.000	0.000	0.000	0.000
92	A	131	GLN	0	-0.026	-0.025	32.010	0.364	0.364	0.000	0.000	0.000	0.000
93	A	132	SER	0	-0.048	-0.040	31.333	0.407	0.407	0.000	0.000	0.000	0.000
94	A	133	ALA	0	-0.035	-0.022	33.224	0.011	0.011	0.000	0.000	0.000	0.000
95	A	134	GLY	0	-0.026	-0.004	31.804	0.009	0.009	0.000	0.000	0.000	0.000
96	A	135	ASN	0	-0.070	-0.061	31.709	0.177	0.177	0.000	0.000	0.000	0.000
97	A	136	GLY	0	0.020	-0.004	32.002	0.126	0.126	0.000	0.000	0.000	0.000
98	A	137	GLY	0	-0.105	-0.030	32.925	0.156	0.156	0.000	0.000	0.000	0.000
99	A	138	GLY	0	-0.012	-0.010	32.282	0.146	0.146	0.000	0.000	0.000	0.000
100	A	139	LEU	0	-0.005	0.004	30.035	0.149	0.149	0.000	0.000	0.000	0.000
101	A	140	PRO	0	0.031	0.009	33.992	0.158	0.158	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.008	0.010	37.131	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	142	GLY	0	-0.016	-0.008	33.565	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.032	-0.011	32.723	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.015	-0.005	28.267	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.909	-0.950	32.395	-8.647	-8.647	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.032	-0.031	26.205	-0.390	-0.390	0.000	0.000	0.000	0.000
108	A	147	PRO	0	0.052	0.035	31.733	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	148	GLU	-1	-0.956	-0.977	30.621	-9.561	-9.561	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.070	-0.026	26.271	-0.386	-0.386	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.871	-0.935	30.289	-9.012	-9.012	0.000	0.000	0.000	0.000
112	A	151	GLN	0	0.031	-0.002	30.826	-0.346	-0.346	0.000	0.000	0.000	0.000
113	A	152	ALA	0	0.068	0.046	32.019	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	153	ARG	1	0.837	0.918	25.434	11.093	11.093	0.000	0.000	0.000	0.000
115	A	154	LEU	0	-0.017	-0.004	25.997	-0.349	-0.349	0.000	0.000	0.000	0.000
116	A	155	GLU	-1	-0.858	-0.930	28.050	-9.350	-9.350	0.000	0.000	0.000	0.000
117	A	156	LYS	1	0.920	0.963	30.365	9.065	9.065	0.000	0.000	0.000	0.000
118	A	158	ALA	0	0.028	-0.003	25.808	-0.273	-0.273	0.000	0.000	0.000	0.000
119	A	159	LYS	1	0.750	0.865	26.862	9.149	9.149	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.804	-0.888	28.189	-9.388	-9.388	0.000	0.000	0.000	0.000
121	A	161	ASN	0	-0.020	-0.018	21.284	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	162	GLU	-1	-0.885	-0.957	22.685	-11.565	-11.565	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.048	0.006	18.291	-0.417	-0.417	0.000	0.000	0.000	0.000
124	A	164	ILE	0	0.093	0.037	17.780	-0.474	-0.474	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.793	-0.873	18.748	-12.508	-12.508	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.043	-0.038	17.345	0.047	0.047	0.000	0.000	0.000	0.000
127	A	167	ASP	-1	-0.909	-0.948	13.718	-18.655	-18.655	0.000	0.000	0.000	0.000
128	A	168	ILE	0	-0.036	-0.022	14.793	-0.671	-0.671	0.000	0.000	0.000	0.000
129	A	169	LYS	1	0.839	0.913	17.252	12.273	12.273	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.034	0.023	10.226	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	171	ASP	-1	-0.750	-0.861	12.311	-22.419	-22.419	0.000	0.000	0.000	0.000
132	A	172	ILE	0	0.020	0.017	13.767	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	173	ASP	-1	-0.833	-0.898	15.459	-14.151	-14.151	0.000	0.000	0.000	0.000
134	A	174	ILE	0	-0.050	-0.019	8.984	-0.386	-0.386	0.000	0.000	0.000	0.000
135	A	175	ALA	0	0.016	0.018	12.746	-0.327	-0.327	0.000	0.000	0.000	0.000
136	A	176	ARG	1	0.868	0.902	15.499	13.898	13.898	0.000	0.000	0.000	0.000
137	A	177	SER	0	-0.091	-0.052	13.261	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	178	LYS	1	0.857	0.927	10.309	21.747	21.747	0.000	0.000	0.000	0.000
139	A	179	GLY	0	0.022	0.018	16.132	0.149	0.149	0.000	0.000	0.000	0.000
140	A	180	ILE	0	-0.066	-0.016	15.299	0.161	0.161	0.000	0.000	0.000	0.000
141	A	181	THR	0	-0.096	-0.051	19.640	0.455	0.455	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.002	0.010	22.952	0.485	0.485	0.000	0.000	0.000	0.000
143	A	183	THR	0	0.016	0.034	21.116	-0.551	-0.551	0.000	0.000	0.000	0.000
144	A	184	PRO	0	0.016	-0.011	20.247	0.661	0.661	0.000	0.000	0.000	0.000
145	A	185	THR	0	-0.033	-0.032	17.317	0.455	0.455	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.018	0.007	14.901	-0.930	-0.930	0.000	0.000	0.000	0.000
147	A	187	VAL	0	-0.017	-0.020	10.186	0.353	0.353	0.000	0.000	0.000	0.000
148	A	188	ILE	0	0.020	0.027	10.518	-2.565	-2.565	0.000	0.000	0.000	0.000
149	A	189	ARG	1	0.878	0.919	3.860	41.262	41.472	0.000	-0.023	-0.188	0.000
150	A	190	ASP	-1	-0.704	-0.828	6.528	-39.362	-39.362	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.034	-0.037	2.004	-41.361	-38.994	5.142	-3.835	-3.674	-0.057
152	A	192	GLN	0	0.020	0.023	1.904	-35.375	-34.145	6.947	-4.666	-3.511	-0.074
153	A	193	THR	0	-0.040	-0.033	4.814	3.397	3.452	-0.001	-0.002	-0.051	0.000
154	A	194	GLY	0	-0.009	0.005	3.661	1.351	1.523	0.003	-0.036	-0.138	0.000
155	A	195	ARG	1	0.849	0.950	4.586	25.733	25.791	-0.001	-0.003	-0.053	0.000
156	A	196	SER	0	0.009	-0.014	7.822	-3.094	-3.094	0.000	0.000	0.000	0.000
157	A	197	VAL	0	0.000	0.005	9.701	1.740	1.740	0.000	0.000	0.000	0.000
158	A	198	LYS	1	0.792	0.892	13.186	14.626	14.626	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.005	-0.006	15.575	0.892	0.892	0.000	0.000	0.000	0.000
160	A	200	GLU	-1	-0.692	-0.846	18.518	-14.519	-14.519	0.000	0.000	0.000	0.000
161	A	201	GLY	0	0.032	0.018	21.247	0.612	0.612	0.000	0.000	0.000	0.000
162	A	202	MET	0	-0.062	-0.020	21.400	-0.545	-0.545	0.000	0.000	0.000	0.000
163	A	203	ALA	0	0.002	0.011	19.677	0.430	0.430	0.000	0.000	0.000	0.000
164	A	204	ASP	-1	-0.734	-0.816	21.658	-12.973	-12.973	0.000	0.000	0.000	0.000
165	A	205	GLU	-1	-0.850	-0.922	21.001	-13.813	-13.813	0.000	0.000	0.000	0.000
166	A	206	THR	0	-0.004	-0.016	21.165	-0.460	-0.460	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.042	-0.024	19.973	-0.355	-0.355	0.000	0.000	0.000	0.000
168	A	208	LEU	0	-0.040	-0.015	16.354	-0.852	-0.852	0.000	0.000	0.000	0.000
169	A	209	LEU	0	-0.004	-0.004	16.704	-1.163	-1.163	0.000	0.000	0.000	0.000
170	A	210	SER	0	-0.019	-0.030	18.174	-0.558	-0.558	0.000	0.000	0.000	0.000
171	A	211	ALA	0	0.004	0.006	15.472	-0.311	-0.311	0.000	0.000	0.000	0.000
172	A	212	ILE	0	0.020	0.005	12.738	-1.107	-1.107	0.000	0.000	0.000	0.000
173	A	213	ASP	-1	-0.808	-0.893	14.475	-16.088	-16.088	0.000	0.000	0.000	0.000
174	A	214	TRP	0	-0.006	0.000	13.565	-0.439	-0.439	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.086	-0.050	10.355	-0.323	-0.323	0.000	0.000	0.000	0.000
176	A	216	ALA	0	-0.009	-0.016	11.132	-1.054	-1.054	0.000	0.000	0.000	0.000
177	A	217	LYS	1	0.842	0.917	13.083	15.872	15.872	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.913	-0.951	16.506	-16.088	-16.088	0.000	0.000	0.000	0.000
179	A	219	LEU	0	-0.089	-0.043	10.623	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	220	LEU	0	-0.010	-0.006	12.945	-1.900	-1.900	0.000	0.000	0.000	0.000
181	A	221	GLU	-1	-0.978	-0.967	14.878	-18.505	-18.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:LYS)