FMO DATABASE

FMODB ID: 89YJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1901284.532305
FMO2-HF: Nuclear repulsion	1831010.409765
FMO2-HF: Total energy	-70274.12254
FMO2-MP2: Total energy	-70479.429334

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.
-101.296	-95.162	0.408	-3.268	-3.273	-0.027

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 : 0.936 / q_NPA : 0.949

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	0.017	-0.003	3.348	-5.797	-4.027	0.026	-0.914	-0.882	-0.001
4	A	43	PRO	0	-0.022	-0.003	5.841	-1.020	-1.020	0.000	0.000	0.000	0.000
5	A	44	ALA	0	0.021	0.017	6.544	3.232	3.232	0.000	0.000	0.000	0.000
6	A	45	ASN	0	0.003	-0.009	9.515	0.159	0.159	0.000	0.000	0.000	0.000
7	A	46	HIS	0	-0.035	-0.038	12.854	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	47	SER	0	0.073	0.044	12.316	0.283	0.283	0.000	0.000	0.000	0.000
9	A	48	LEU	0	-0.019	-0.008	10.471	-0.659	-0.659	0.000	0.000	0.000	0.000
10	A	49	TYR	0	-0.100	-0.087	13.515	1.484	1.484	0.000	0.000	0.000	0.000
11	A	50	GLY	0	0.059	0.016	14.387	-0.891	-0.891	0.000	0.000	0.000	0.000
12	A	51	ASP	-1	-0.835	-0.910	12.883	-23.576	-23.576	0.000	0.000	0.000	0.000
13	A	52	ALA	0	0.026	-0.002	10.180	-1.971	-1.971	0.000	0.000	0.000	0.000
14	A	53	LYS	1	0.839	0.911	8.307	24.047	24.047	0.000	0.000	0.000	0.000
15	A	54	ALA	0	0.016	0.028	9.136	-0.726	-0.726	0.000	0.000	0.000	0.000
16	A	55	ARG	1	0.904	0.943	7.488	24.142	24.142	0.000	0.000	0.000	0.000
17	A	56	TRP	0	-0.047	-0.018	7.038	-5.464	-5.464	0.000	0.000	0.000	0.000
18	A	57	THR	0	0.014	-0.013	7.343	-0.815	-0.815	0.000	0.000	0.000	0.000
19	A	58	ILE	0	-0.013	-0.008	9.118	-0.440	-0.440	0.000	0.000	0.000	0.000
20	A	59	ASN	0	-0.065	-0.028	8.049	0.034	0.034	0.000	0.000	0.000	0.000
21	A	60	GLU	-1	-0.778	-0.891	12.054	-15.041	-15.041	0.000	0.000	0.000	0.000
22	A	61	TYR	0	-0.048	-0.020	11.820	-0.754	-0.754	0.000	0.000	0.000	0.000
23	A	62	ALA	0	0.064	-0.001	17.135	0.870	0.870	0.000	0.000	0.000	0.000
24	A	63	ASP	-1	-0.762	-0.861	20.432	-11.734	-11.734	0.000	0.000	0.000	0.000
25	A	64	LEU	0	0.040	0.002	23.159	0.180	0.180	0.000	0.000	0.000	0.000
26	A	65	GLU	-1	-0.785	-0.832	25.779	-9.569	-9.569	0.000	0.000	0.000	0.000
27	A	66	CYS	0	-0.048	0.024	25.592	0.494	0.494	0.000	0.000	0.000	0.000
28	A	67	PRO	0	0.039	0.027	27.881	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	68	PHE	0	0.037	-0.025	26.443	0.032	0.032	0.000	0.000	0.000	0.000
30	A	69	CYS	0	0.000	-0.020	23.349	-0.426	-0.426	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.959	1.013	24.904	9.545	9.545	0.000	0.000	0.000	0.000
32	A	71	VAL	0	-0.058	-0.031	27.599	0.007	0.007	0.000	0.000	0.000	0.000
33	A	72	TYR	0	-0.035	-0.046	20.013	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	73	THR	0	0.016	-0.007	21.004	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	74	PRO	0	0.035	0.011	22.328	-0.473	-0.473	0.000	0.000	0.000	0.000
36	A	75	ARG	1	0.906	0.959	24.236	10.847	10.847	0.000	0.000	0.000	0.000
37	A	76	LEU	0	0.017	0.009	17.455	-0.191	-0.191	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.947	0.981	19.510	13.441	13.441	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.991	1.009	20.582	11.782	11.782	0.000	0.000	0.000	0.000
40	A	79	TRP	0	0.010	-0.007	16.124	-0.232	-0.232	0.000	0.000	0.000	0.000
41	A	80	VAL	0	0.000	0.008	15.729	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	81	ASP	-1	-0.834	-0.876	18.059	-14.855	-14.855	0.000	0.000	0.000	0.000
43	A	82	SER	0	-0.119	-0.053	20.571	0.251	0.251	0.000	0.000	0.000	0.000
44	A	83	HIS	1	0.799	0.892	17.256	15.901	15.901	0.000	0.000	0.000	0.000
45	A	84	PRO	0	0.076	0.013	16.125	-1.053	-1.053	0.000	0.000	0.000	0.000
46	A	85	ASP	-1	-0.881	-0.917	13.205	-21.873	-21.873	0.000	0.000	0.000	0.000
47	A	86	VAL	0	-0.088	-0.044	11.607	-2.545	-2.545	0.000	0.000	0.000	0.000
48	A	87	ASN	0	-0.010	0.020	8.390	0.877	0.877	0.000	0.000	0.000	0.000
49	A	88	LEU	0	0.019	0.013	12.250	-0.398	-0.398	0.000	0.000	0.000	0.000
50	A	89	VAL	0	-0.021	-0.017	9.489	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	90	TRP	0	0.013	0.009	12.877	0.306	0.306	0.000	0.000	0.000	0.000
52	A	91	ARG	1	0.777	0.886	8.833	24.320	24.320	0.000	0.000	0.000	0.000
53	A	92	HIS	0	-0.025	-0.042	14.825	1.491	1.491	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.028	-0.035	17.084	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	94	PRO	0	-0.005	0.016	19.606	0.458	0.458	0.000	0.000	0.000	0.000
56	A	95	LEU	0	0.012	0.006	23.028	0.047	0.047	0.000	0.000	0.000	0.000
57	A	96	GLN	0	0.026	0.004	25.265	0.063	0.063	0.000	0.000	0.000	0.000
58	A	97	MET	0	-0.078	-0.043	27.570	0.336	0.336	0.000	0.000	0.000	0.000
59	A	98	HIS	0	-0.030	-0.042	27.393	0.553	0.553	0.000	0.000	0.000	0.000
60	A	99	GLY	0	-0.002	-0.003	29.626	0.096	0.096	0.000	0.000	0.000	0.000
61	A	100	GLU	-1	-0.820	-0.921	28.465	-10.307	-10.307	0.000	0.000	0.000	0.000
62	A	101	ALA	0	0.039	0.041	28.866	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	102	ALA	0	0.040	0.016	25.612	-0.258	-0.258	0.000	0.000	0.000	0.000
64	A	103	ARG	1	0.838	0.909	24.102	9.883	9.883	0.000	0.000	0.000	0.000
65	A	104	HIS	0	-0.017	-0.002	24.494	-0.538	-0.538	0.000	0.000	0.000	0.000
66	A	105	GLN	0	0.044	-0.022	26.240	0.151	0.151	0.000	0.000	0.000	0.000
67	A	106	ALA	0	-0.006	-0.005	20.711	-0.294	-0.294	0.000	0.000	0.000	0.000
68	A	107	ARG	1	0.919	0.975	21.517	10.764	10.764	0.000	0.000	0.000	0.000
69	A	108	LEU	0	0.024	0.014	23.105	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	109	VAL	0	0.008	0.009	20.361	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.764	-0.852	16.820	-17.426	-17.426	0.000	0.000	0.000	0.000
72	A	111	CYS	0	-0.105	-0.039	19.995	-0.388	-0.388	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.027	0.008	22.923	0.201	0.201	0.000	0.000	0.000	0.000
74	A	113	GLY	0	-0.023	-0.015	19.184	0.082	0.082	0.000	0.000	0.000	0.000
75	A	114	ILE	0	-0.041	-0.015	19.681	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	115	GLN	0	-0.056	-0.015	21.014	0.272	0.272	0.000	0.000	0.000	0.000
77	A	116	GLY	0	0.013	-0.010	22.821	0.321	0.321	0.000	0.000	0.000	0.000
78	A	117	GLY	0	-0.037	0.000	18.944	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	118	ALA	0	0.060	0.025	17.034	0.350	0.350	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.949	0.968	18.907	12.318	12.318	0.000	0.000	0.000	0.000
81	A	120	ALA	0	0.017	0.012	22.348	0.397	0.397	0.000	0.000	0.000	0.000
82	A	121	PHE	0	0.037	0.021	17.718	0.309	0.309	0.000	0.000	0.000	0.000
83	A	122	TRP	0	-0.027	-0.036	16.124	0.883	0.883	0.000	0.000	0.000	0.000
84	A	123	SER	0	-0.011	0.006	22.044	0.479	0.479	0.000	0.000	0.000	0.000
85	A	124	ALA	0	0.035	0.018	24.142	0.473	0.473	0.000	0.000	0.000	0.000
86	A	125	ILE	0	-0.011	-0.001	20.103	0.360	0.360	0.000	0.000	0.000	0.000
87	A	126	ASP	-1	-0.955	-0.965	24.594	-11.908	-11.908	0.000	0.000	0.000	0.000
88	A	127	ALA	0	-0.020	-0.003	27.372	0.439	0.439	0.000	0.000	0.000	0.000
89	A	128	ILE	0	0.022	-0.001	25.913	0.395	0.395	0.000	0.000	0.000	0.000
90	A	129	PHE	0	-0.016	-0.005	24.187	0.326	0.326	0.000	0.000	0.000	0.000
91	A	130	ALA	0	-0.108	-0.049	29.659	0.335	0.335	0.000	0.000	0.000	0.000
92	A	131	GLN	0	-0.018	-0.022	32.449	0.376	0.376	0.000	0.000	0.000	0.000
93	A	132	SER	0	-0.038	-0.039	31.541	0.394	0.394	0.000	0.000	0.000	0.000
94	A	133	ALA	0	-0.025	-0.005	33.573	0.050	0.050	0.000	0.000	0.000	0.000
95	A	134	GLY	0	-0.039	-0.016	32.080	0.019	0.019	0.000	0.000	0.000	0.000
96	A	135	ASN	0	-0.048	-0.034	31.828	0.079	0.079	0.000	0.000	0.000	0.000
97	A	136	GLY	0	0.004	-0.012	32.075	0.169	0.169	0.000	0.000	0.000	0.000
98	A	137	GLY	0	-0.101	-0.038	32.990	0.151	0.151	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.001	-0.011	32.304	0.135	0.135	0.000	0.000	0.000	0.000
100	A	139	LEU	0	-0.012	0.015	30.334	0.148	0.148	0.000	0.000	0.000	0.000
101	A	140	PRO	0	0.048	0.020	34.327	0.145	0.145	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.019	0.011	37.329	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	142	GLY	0	-0.018	-0.008	33.700	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.048	-0.017	32.899	-0.253	-0.253	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.020	-0.016	28.689	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.933	-0.964	32.783	-8.423	-8.423	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.047	-0.045	26.670	-0.370	-0.370	0.000	0.000	0.000	0.000
108	A	147	PRO	0	0.008	0.012	32.220	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	148	GLU	-1	-0.925	-0.968	30.926	-9.438	-9.438	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.094	-0.036	26.253	-0.321	-0.321	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.873	-0.938	30.044	-8.951	-8.951	0.000	0.000	0.000	0.000
112	A	151	GLN	0	0.085	0.019	30.879	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	152	ALA	0	0.088	0.047	32.303	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	153	ARG	1	0.881	0.951	25.643	10.755	10.755	0.000	0.000	0.000	0.000
115	A	154	LEU	0	-0.045	-0.028	26.021	-0.259	-0.259	0.000	0.000	0.000	0.000
116	A	155	GLU	-1	-0.894	-0.939	28.171	-9.072	-9.072	0.000	0.000	0.000	0.000
117	A	156	LYS	1	0.915	0.960	30.084	8.956	8.956	0.000	0.000	0.000	0.000
118	A	158	ALA	0	0.049	0.020	25.462	-0.262	-0.262	0.000	0.000	0.000	0.000
119	A	159	LYS	1	0.779	0.878	26.477	8.960	8.960	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.829	-0.905	27.562	-9.427	-9.427	0.000	0.000	0.000	0.000
121	A	161	ASN	0	-0.042	-0.009	21.345	-0.418	-0.418	0.000	0.000	0.000	0.000
122	A	162	GLU	-1	-0.847	-0.946	22.055	-11.346	-11.346	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.038	-0.019	17.307	-0.400	-0.400	0.000	0.000	0.000	0.000
124	A	164	ILE	0	0.070	0.030	17.158	-0.569	-0.569	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.831	-0.893	18.187	-12.567	-12.567	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.024	-0.033	16.071	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	167	ASP	-1	-0.902	-0.935	13.827	-18.407	-18.407	0.000	0.000	0.000	0.000
128	A	168	ILE	0	-0.049	-0.032	14.323	-0.667	-0.667	0.000	0.000	0.000	0.000
129	A	169	LYS	1	0.818	0.891	16.650	12.050	12.050	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.060	0.043	9.488	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	171	ASP	-1	-0.793	-0.894	11.983	-21.487	-21.487	0.000	0.000	0.000	0.000
132	A	172	ILE	0	0.005	0.003	13.599	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	173	ASP	-1	-0.899	-0.943	14.579	-14.502	-14.502	0.000	0.000	0.000	0.000
134	A	174	ILE	0	-0.046	-0.037	8.892	-0.305	-0.305	0.000	0.000	0.000	0.000
135	A	175	ALA	0	-0.006	0.000	12.898	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	176	ARG	1	0.931	0.966	15.564	13.599	13.599	0.000	0.000	0.000	0.000
137	A	177	SER	0	-0.068	-0.020	13.531	0.166	0.166	0.000	0.000	0.000	0.000
138	A	178	LYS	1	0.901	0.956	9.663	24.114	24.114	0.000	0.000	0.000	0.000
139	A	179	GLY	0	-0.003	-0.013	15.859	0.124	0.124	0.000	0.000	0.000	0.000
140	A	180	ILE	0	-0.086	-0.033	15.183	0.314	0.314	0.000	0.000	0.000	0.000
141	A	181	THR	0	-0.014	-0.015	19.434	0.320	0.320	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.035	0.030	22.301	0.457	0.457	0.000	0.000	0.000	0.000
143	A	183	THR	0	0.008	0.049	20.978	-0.542	-0.542	0.000	0.000	0.000	0.000
144	A	184	PRO	0	0.017	-0.009	20.396	0.637	0.637	0.000	0.000	0.000	0.000
145	A	185	THR	0	-0.004	-0.027	16.852	0.435	0.435	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.029	-0.011	15.265	-0.812	-0.812	0.000	0.000	0.000	0.000
147	A	187	VAL	0	-0.038	-0.025	9.803	0.245	0.245	0.000	0.000	0.000	0.000
148	A	188	ILE	0	0.031	0.023	10.976	-1.674	-1.674	0.000	0.000	0.000	0.000
149	A	189	ARG	1	0.913	0.949	3.505	43.888	44.153	0.006	-0.042	-0.229	0.000
150	A	190	ASP	-1	-0.720	-0.852	6.732	-36.204	-36.204	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.101	-0.069	2.896	-19.170	-18.372	0.055	-0.291	-0.562	-0.002
152	A	192	GLN	0	-0.014	0.004	2.704	-22.125	-19.034	0.324	-2.001	-1.414	-0.024
153	A	193	THR	0	-0.025	-0.015	5.322	-0.920	-0.877	-0.001	-0.001	-0.041	0.000
154	A	194	GLY	0	-0.010	0.001	4.156	0.287	0.393	-0.001	-0.018	-0.087	0.000
155	A	195	ARG	1	0.891	0.966	4.955	25.899	25.960	-0.001	-0.001	-0.058	0.000
156	A	196	SER	0	-0.043	-0.038	7.925	-2.509	-2.509	0.000	0.000	0.000	0.000
157	A	197	VAL	0	0.029	0.015	9.760	1.584	1.584	0.000	0.000	0.000	0.000
158	A	198	LYS	1	0.883	0.954	13.295	15.977	15.977	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.010	-0.008	15.370	0.839	0.839	0.000	0.000	0.000	0.000
160	A	200	GLU	-1	-0.935	-0.957	18.459	-13.283	-13.283	0.000	0.000	0.000	0.000
161	A	201	GLY	0	0.047	0.022	21.121	0.517	0.517	0.000	0.000	0.000	0.000
162	A	202	MET	0	-0.062	-0.023	21.658	-0.539	-0.539	0.000	0.000	0.000	0.000
163	A	203	ALA	0	-0.025	0.005	20.258	0.430	0.430	0.000	0.000	0.000	0.000
164	A	204	ASP	-1	-0.792	-0.881	22.356	-12.545	-12.545	0.000	0.000	0.000	0.000
165	A	205	GLU	-1	-0.911	-0.983	22.273	-12.782	-12.782	0.000	0.000	0.000	0.000
166	A	206	THR	0	0.039	0.016	21.993	-0.588	-0.588	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.011	0.006	20.470	-0.333	-0.333	0.000	0.000	0.000	0.000
168	A	208	LEU	0	-0.030	-0.007	17.253	-0.852	-0.852	0.000	0.000	0.000	0.000
169	A	209	LEU	0	-0.011	-0.007	17.425	-1.074	-1.074	0.000	0.000	0.000	0.000
170	A	210	SER	0	-0.027	-0.023	18.592	-0.489	-0.489	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.002	0.010	15.954	-0.350	-0.350	0.000	0.000	0.000	0.000
172	A	212	ILE	0	0.036	0.003	13.070	-1.073	-1.073	0.000	0.000	0.000	0.000
173	A	213	ASP	-1	-0.861	-0.928	14.506	-16.168	-16.168	0.000	0.000	0.000	0.000
174	A	214	TRP	0	-0.043	-0.037	13.645	-0.543	-0.543	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.123	-0.062	10.241	-0.481	-0.481	0.000	0.000	0.000	0.000
176	A	216	ALA	0	-0.008	-0.006	11.492	-0.982	-0.982	0.000	0.000	0.000	0.000
177	A	217	LYS	1	0.944	0.996	13.500	16.201	16.201	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.932	-0.962	16.685	-15.322	-15.322	0.000	0.000	0.000	0.000
179	A	219	LEU	0	-0.141	-0.078	11.119	-0.441	-0.441	0.000	0.000	0.000	0.000
180	A	220	LEU	0	0.015	-0.002	13.503	-1.639	-1.639	0.000	0.000	0.000	0.000
181	A	221	GLU	-1	-0.970	-0.958	15.916	-18.308	-18.308	0.000	0.000	0.000	0.000

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