FMO DATABASE

FMODB ID: YNZK2

Calculation Name: 1AN8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AN8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NKX2

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2556118.199989
FMO2-HF: Nuclear repulsion	2472091.496322
FMO2-HF: Total energy	-84026.703667
FMO2-MP2: Total energy	-84274.861054

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-116.694	-110.962	0.831	-3.019	-3.543	-0.016

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.003 / q_NPA : 1.003

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	5	ASP	-1	-0.782	-0.876	2.679	-66.045	-60.790	0.834	-2.979	-3.110	-0.016
4	A	6	ILE	0	0.007	0.002	3.939	2.862	3.201	-0.001	-0.036	-0.303	0.000
5	A	7	SER	0	-0.049	-0.041	5.320	6.240	6.306	-0.001	-0.001	-0.063	0.000
6	A	8	ASN	0	-0.011	-0.024	7.561	5.558	5.558	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.006	0.019	4.740	3.399	3.471	-0.001	-0.003	-0.067	0.000
8	A	10	LYS	1	0.835	0.922	7.986	31.034	31.034	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.033	0.025	10.338	3.199	3.199	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.773	-0.855	10.604	-26.218	-26.218	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.047	-0.023	9.556	2.284	2.284	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.009	0.008	13.460	1.767	1.767	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.016	0.022	15.885	1.722	1.722	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.029	-0.016	15.929	1.209	1.209	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.002	-0.036	14.519	0.698	0.698	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.041	-0.009	18.835	0.833	0.833	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.080	-0.040	21.347	0.270	0.270	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.023	-0.012	24.051	0.096	0.096	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.012	0.001	25.986	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.033	-0.020	27.406	0.213	0.213	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.833	-0.925	30.282	-9.799	-9.799	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.079	-0.053	32.450	0.331	0.331	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.876	0.923	34.748	8.989	8.989	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.829	-0.898	37.934	-7.224	-7.224	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.032	0.008	38.056	0.161	0.161	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.916	0.964	40.009	7.154	7.154	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.010	0.012	37.167	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.002	-0.009	39.282	0.414	0.414	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.043	-0.039	36.991	0.241	0.241	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.036	0.020	35.521	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.029	-0.022	32.524	0.159	0.159	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.006	-0.022	30.438	0.077	0.077	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.042	0.032	27.285	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.018	0.012	28.537	-0.249	-0.249	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.029	0.027	30.813	0.330	0.330	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.014	0.009	33.177	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.014	-0.012	33.647	0.234	0.234	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.798	-0.877	37.153	-7.538	-7.538	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.034	0.006	35.964	0.042	0.042	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.020	0.014	39.400	0.086	0.086	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.789	0.902	41.713	7.602	7.602	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.092	-0.074	38.705	0.063	0.063	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.816	0.887	33.286	9.209	9.209	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.014	0.030	39.965	0.035	0.035	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.818	0.860	42.704	6.730	6.730	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.820	-0.897	42.392	-7.116	-7.116	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.030	-0.004	36.369	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.064	-0.025	33.815	0.161	0.161	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.016	0.006	31.348	-0.226	-0.226	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.004	-0.011	30.055	0.333	0.333	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.061	-0.040	28.717	-0.377	-0.377	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.776	-0.880	23.294	-12.310	-12.310	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.056	-0.028	25.785	-0.349	-0.349	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.012	-0.019	24.716	0.206	0.206	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.020	0.005	26.440	0.326	0.326	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.816	-0.906	26.623	-10.835	-10.835	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.032	-0.002	28.098	0.296	0.296	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.008	-0.027	30.127	0.367	0.367	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.014	0.005	32.267	0.280	0.280	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.841	0.938	32.607	9.310	9.310	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.033	-0.013	32.171	0.110	0.110	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.825	0.892	37.221	7.280	7.280	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.942	0.968	40.173	7.146	7.146	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.858	-0.953	42.261	-6.831	-6.831	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.827	-0.871	39.953	-7.605	-7.605	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.081	-0.058	41.194	0.027	0.027	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.030	-0.026	35.359	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.807	-0.894	34.729	-8.487	-8.487	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.028	-0.038	31.164	-0.215	-0.215	0.000	0.000	0.000	0.000
70	A	72	PHE	0	0.009	-0.007	25.544	0.049	0.049	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.008	0.005	25.964	-0.285	-0.285	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.032	0.001	20.849	0.294	0.294	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.002	0.003	24.194	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.019	-0.028	21.125	-0.549	-0.549	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.041	-0.014	22.650	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.013	0.008	25.340	0.184	0.184	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.051	-0.029	27.871	0.287	0.287	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.023	0.004	29.906	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	81	HIS	0	0.011	-0.002	31.984	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.019	0.013	35.755	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.031	0.033	33.839	0.100	0.100	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.750	-0.828	31.161	-9.838	-9.838	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.048	0.013	27.210	0.153	0.153	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.029	0.015	25.511	-0.410	-0.410	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.016	-0.016	19.134	0.458	0.458	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.034	0.026	24.642	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.028	0.008	26.611	0.212	0.212	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.037	-0.010	27.966	0.341	0.341	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.030	0.016	31.096	-0.224	-0.224	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.011	-0.009	33.590	0.139	0.139	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.001	0.017	37.057	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.026	-0.010	37.365	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.037	-0.017	39.329	0.276	0.276	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.050	-0.007	41.821	0.147	0.147	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.991	0.974	41.409	6.796	6.796	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.007	-0.004	37.036	0.126	0.126	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.029	-0.018	36.691	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.029	-0.006	33.363	0.057	0.057	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.976	0.994	32.877	8.271	8.271	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.003	0.000	26.942	0.064	0.064	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.006	0.001	29.665	0.022	0.022	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.039	0.003	25.618	-0.257	-0.257	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.083	-0.031	23.982	0.769	0.769	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.004	0.001	18.395	-0.554	-0.554	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.029	-0.010	18.688	0.677	0.677	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.023	0.019	16.218	-1.287	-1.287	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.043	0.004	14.279	0.434	0.434	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.020	-0.011	16.469	0.096	0.096	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.835	-0.887	19.503	-14.988	-14.988	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.009	-0.004	21.764	0.018	0.018	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.023	-0.016	23.488	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.014	0.028	22.032	0.726	0.726	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.020	-0.010	25.294	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.003	-0.011	22.664	0.110	0.110	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.024	0.020	27.152	-0.203	-0.203	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.087	-0.055	30.178	0.262	0.262	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.954	1.004	27.529	10.999	10.999	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.013	0.017	24.151	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.001	-0.003	28.666	0.206	0.206	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.024	-0.016	27.856	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.947	-0.978	31.989	-8.828	-8.828	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.900	0.943	31.349	10.135	10.135	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.817	-0.906	34.027	-8.594	-8.594	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.061	-0.031	32.519	-0.153	-0.153	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.049	0.025	28.607	0.051	0.051	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.083	0.048	26.156	-0.308	-0.308	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.031	-0.004	21.121	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.023	0.020	21.812	-0.629	-0.629	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.801	-0.876	22.773	-10.917	-10.917	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.032	-0.026	22.720	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.775	-0.855	17.488	-18.298	-18.298	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.003	0.002	19.959	-0.306	-0.306	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.867	0.918	21.552	10.770	10.770	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.007	0.008	19.200	0.148	0.148	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.842	0.903	12.762	20.728	20.728	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.857	0.912	18.722	12.457	12.457	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.032	0.027	21.481	0.397	0.397	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.029	0.002	16.614	0.173	0.173	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.056	-0.012	17.158	-0.491	-0.491	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.819	-0.896	19.193	-12.929	-12.929	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.122	-0.070	22.361	0.705	0.705	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.051	-0.039	18.498	0.283	0.283	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.866	0.931	18.004	14.526	14.526	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.003	-0.014	13.687	-0.841	-0.841	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.017	-0.027	11.416	-0.994	-0.994	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.784	-0.863	13.913	-17.006	-17.006	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.020	0.006	13.465	-1.360	-1.360	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.014	-0.019	13.357	-1.103	-1.103	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.094	-0.030	13.011	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.020	-0.006	12.541	-1.361	-1.361	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.046	-0.023	10.948	-0.864	-0.864	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.002	-0.005	4.936	-1.617	-1.617	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.026	-0.035	5.642	-8.578	-8.578	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.070	0.028	7.921	3.521	3.521	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.801	0.906	10.784	19.998	19.998	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.006	-0.002	13.462	1.244	1.244	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.816	-0.895	17.122	-17.842	-17.842	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.017	-0.019	19.553	0.734	0.734	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.075	0.041	22.798	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.042	-0.052	25.497	0.291	0.291	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.835	0.890	28.664	9.201	9.201	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.844	-0.879	29.570	-10.506	-10.506	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.005	0.000	28.971	0.071	0.071	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.851	0.925	25.592	10.451	10.451	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.017	-0.011	21.292	0.216	0.216	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.821	-0.855	20.842	-13.985	-13.985	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.041	-0.037	14.897	-1.111	-1.111	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.026	-0.009	15.222	0.159	0.159	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.805	-0.898	8.754	-33.914	-33.914	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.033	-0.013	10.867	1.523	1.523	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.064	-0.031	6.715	1.158	1.158	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.862	-0.925	6.399	-35.977	-35.977	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.092	-0.080	7.508	4.310	4.310	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.044	0.025	7.930	-2.410	-2.410	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.064	-0.043	8.381	0.710	0.710	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.911	-0.968	8.728	-19.923	-19.923	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.059	-0.011	11.152	-0.297	-0.297	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.005	-0.014	11.901	1.126	1.126	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.883	0.931	15.620	14.486	14.486	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.005	0.019	18.127	0.049	0.049	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.762	-0.852	12.846	-18.807	-18.807	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.006	-0.006	12.701	-0.249	-0.249	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.019	-0.023	14.903	0.023	0.023	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.041	0.036	16.542	0.785	0.785	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.867	0.929	14.020	21.230	21.230	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.045	-0.046	17.777	0.234	0.234	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.856	0.919	20.282	14.444	14.444	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.836	-0.918	21.931	-13.327	-13.327	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.049	-0.033	23.884	0.469	0.469	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.829	0.897	22.311	13.924	13.924	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.040	-0.023	25.842	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.016	-0.007	26.616	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.006	0.005	29.174	0.368	0.368	0.000	0.000	0.000	0.000
194	A	196	MET	0	0.105	0.053	30.192	-0.221	-0.221	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.873	0.952	32.915	8.469	8.469	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.030	-0.004	31.715	0.374	0.374	0.000	0.000	0.000	0.000
197	A	199	PHE	0	0.015	0.025	25.854	-0.253	-0.253	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.043	-0.010	28.880	0.294	0.294	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.810	0.876	24.873	12.462	12.462	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.019	0.013	22.335	-0.174	-0.174	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.792	-0.874	20.988	-12.933	-12.933	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.014	0.004	16.848	-0.618	-0.618	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.006	0.005	14.803	0.603	0.603	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.015	0.023	12.986	-1.543	-1.543	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.839	-0.924	9.930	-25.646	-25.646	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.824	0.907	10.437	15.868	15.868	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)