FMO DATABASE

FMODB ID: 3JKYL

Calculation Name: 2EQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O58781

Base Structure: X-ray

Registration Date: 2023-09-22

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2452883.690652
FMO2-HF: Nuclear repulsion	2372240.243553
FMO2-HF: Total energy	-80643.447098
FMO2-MP2: Total energy	-80882.213767

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.
-144.586	-138.559	18.71	-12.086	-12.65	-0.124

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 : 0.862 / q_NPA : 0.913

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	THR	0	0.007	-0.005	3.381	-6.671	-4.054	0.016	-1.364	-1.269	0.003
4	A	6	ILE	0	-0.020	-0.015	5.707	3.774	3.774	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.067	0.044	8.689	-0.369	-0.369	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.084	-0.050	11.984	1.133	1.133	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.039	0.013	13.952	0.442	0.442	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.822	0.912	17.282	16.327	16.327	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.025	-0.010	20.193	0.264	0.264	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.010	-0.004	23.228	0.545	0.545	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.057	-0.052	23.456	-0.404	-0.404	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.048	-0.036	20.812	0.138	0.138	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.870	-0.938	22.899	-11.992	-11.992	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.877	-0.935	21.136	-14.468	-14.468	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.885	0.918	15.522	17.178	17.178	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.803	-0.890	16.074	-19.076	-19.076	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.005	-0.002	16.878	-0.859	-0.859	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.005	0.006	16.851	-0.558	-0.558	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.031	-0.046	12.919	-1.694	-1.694	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.027	-0.005	13.183	-1.649	-1.649	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.009	-0.018	14.181	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.072	0.029	10.812	-0.754	-0.754	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.968	0.990	9.126	19.433	19.433	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.003	0.013	9.761	-1.898	-1.898	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.007	-0.002	8.652	-0.546	-0.546	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.822	-0.891	5.141	-41.271	-41.271	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.060	-0.025	6.278	-3.724	-3.724	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.030	-0.008	8.551	-0.860	-0.860	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.017	-0.020	7.372	0.871	0.871	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.084	0.040	3.434	-6.174	-5.166	0.011	-0.451	-0.567	-0.002
31	A	33	GLU	-1	-0.851	-0.904	1.810	-82.536	-81.281	10.891	-6.436	-5.709	-0.084
32	A	34	LEU	0	-0.020	0.004	2.267	-3.707	-3.963	7.647	-3.484	-3.907	-0.039
33	A	35	LYS	1	0.853	0.938	2.798	33.086	34.441	0.146	-0.338	-1.163	-0.002
34	A	36	VAL	0	-0.022	-0.026	4.531	4.841	4.889	-0.001	-0.013	-0.035	0.000
35	A	37	VAL	0	-0.040	-0.008	8.167	0.567	0.567	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.007	0.011	10.699	1.156	1.156	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.794	0.854	14.071	18.311	18.311	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.020	0.017	17.337	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.004	0.026	20.839	0.058	0.058	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.777	-0.866	23.965	-11.708	-11.708	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.883	-0.954	26.906	-9.821	-9.821	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.027	-0.024	28.262	0.190	0.190	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.048	0.022	28.256	-0.384	-0.384	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.910	0.955	28.991	8.721	8.721	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.011	0.009	27.908	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.020	-0.008	26.521	0.316	0.316	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.019	0.014	29.642	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.001	0.005	32.436	0.042	0.042	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.772	-0.876	33.155	-8.391	-8.391	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.909	-0.932	34.505	-8.206	-8.206	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.040	0.001	31.651	-0.250	-0.250	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.906	-0.950	29.136	-10.672	-10.672	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.856	0.889	30.162	8.359	8.359	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.929	-0.941	32.129	-9.611	-9.611	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.028	0.000	26.791	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.835	-0.885	26.853	-10.729	-10.729	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.004	-0.007	26.621	-0.380	-0.380	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.802	0.902	25.868	10.111	10.111	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.007	0.005	21.572	-0.578	-0.578	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.028	-0.015	21.808	-0.581	-0.581	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.807	0.902	22.803	11.184	11.184	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.023	0.009	18.062	-0.319	-0.319	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.006	-0.008	17.852	-0.729	-0.729	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.940	0.968	17.809	11.229	11.229	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.869	-0.924	18.752	-13.696	-13.696	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.007	-0.001	13.101	-0.575	-0.575	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.800	-0.901	14.036	-16.085	-16.085	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.823	0.903	15.747	12.757	12.757	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.830	-0.885	13.564	-18.151	-18.151	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.027	-0.004	12.156	-0.960	-0.960	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.078	-0.020	9.529	-1.709	-1.709	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.829	-0.919	6.821	-30.854	-30.854	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.018	-0.036	10.080	1.588	1.588	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.009	0.018	11.708	-0.684	-0.684	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.030	0.017	11.639	0.094	0.094	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.009	0.000	15.237	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.013	0.010	16.916	0.303	0.303	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.027	-0.012	18.870	0.544	0.544	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.055	0.027	22.555	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.020	0.006	24.573	0.236	0.236	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.775	-0.869	22.743	-13.422	-13.422	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.022	0.011	23.527	0.238	0.238	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.093	0.038	24.218	-0.435	-0.435	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.034	-0.007	21.071	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.948	-0.974	23.231	-10.654	-10.654	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.796	0.857	25.834	10.135	10.135	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.064	0.014	20.135	0.063	0.063	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.841	0.927	20.241	13.606	13.606	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.915	0.956	22.475	10.121	10.121	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.072	-0.029	23.720	0.290	0.290	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.041	0.006	17.828	0.037	0.037	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.056	-0.027	19.094	0.538	0.538	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.037	-0.002	13.650	-0.473	-0.473	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.051	-0.027	13.269	0.882	0.882	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.035	0.025	15.409	-0.643	-0.643	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.029	-0.013	13.494	0.940	0.940	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.047	0.035	17.169	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.013	0.014	19.303	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.074	0.036	20.186	0.125	0.125	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.051	-0.058	22.319	0.111	0.111	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.052	-0.046	18.541	-0.222	-0.222	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.016	-0.004	20.463	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.014	-0.014	22.389	0.302	0.302	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.001	-0.002	22.105	0.324	0.324	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.025	-0.028	17.497	0.094	0.094	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.029	0.028	22.105	0.064	0.064	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.013	0.006	25.336	0.342	0.342	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.100	-0.031	22.960	0.323	0.323	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.045	-0.027	20.153	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.008	0.004	26.320	0.337	0.337	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.949	0.971	29.840	9.182	9.182	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.813	0.906	32.192	8.999	8.999	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.044	0.031	29.267	-0.156	-0.156	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.011	0.021	31.521	0.377	0.377	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.035	-0.028	29.612	-0.443	-0.443	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.003	0.006	29.479	0.351	0.351	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.009	-0.015	29.167	-0.813	-0.813	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.001	-0.016	29.087	0.066	0.066	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.004	-0.020	31.479	0.365	0.365	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.895	-0.940	29.785	-10.288	-10.288	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.892	-0.924	33.779	-8.700	-8.700	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.015	-0.035	31.408	-0.431	-0.431	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.009	0.007	28.469	0.199	0.199	0.000	0.000	0.000	0.000
124	A	126	LYN	0	0.101	0.042	29.328	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.014	0.011	26.116	0.123	0.123	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.017	0.006	26.399	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.867	0.913	29.208	9.050	9.050	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.080	-0.052	30.771	0.258	0.258	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.057	-0.015	25.346	0.096	0.096	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.015	0.013	28.682	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.064	0.052	31.296	0.206	0.206	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.076	-0.048	34.653	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.039	-0.029	32.709	0.241	0.241	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.041	0.004	32.958	-0.234	-0.234	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.050	-0.026	34.805	0.285	0.285	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.014	-0.015	35.962	0.281	0.281	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.830	-0.885	34.740	-9.321	-9.321	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.823	-0.900	34.463	-8.140	-8.140	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.000	0.010	33.752	-0.352	-0.352	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.018	0.000	32.116	0.235	0.235	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.002	-0.017	35.268	0.040	0.040	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.001	-0.011	38.647	0.022	0.022	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.064	-0.027	32.326	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.005	0.011	34.814	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.016	-0.013	30.267	-0.534	-0.534	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.073	0.029	25.357	0.141	0.141	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.015	-0.017	26.116	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.783	-0.889	29.047	-9.191	-9.191	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.074	-0.027	27.990	0.203	0.203	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.033	-0.016	25.484	-0.140	-0.140	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.047	-0.023	29.559	0.218	0.218	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.848	-0.934	33.254	-9.082	-9.082	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.050	-0.033	35.496	0.036	0.036	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.068	0.023	34.009	0.044	0.044	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.960	0.993	29.046	10.341	10.341	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.876	0.920	32.538	7.860	7.860	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.834	-0.889	35.562	-8.130	-8.130	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.004	0.006	29.471	0.040	0.040	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.043	0.012	31.381	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.033	-0.027	33.233	0.043	0.043	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.002	0.015	33.899	0.153	0.153	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.025	0.014	31.390	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.841	0.897	33.265	8.835	8.835	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.823	0.904	36.181	8.506	8.506	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.010	0.004	32.650	0.154	0.154	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.911	0.955	33.563	9.451	9.451	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.944	-0.965	35.698	-7.589	-7.589	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.803	0.912	38.432	8.408	8.408	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.007	0.002	38.069	0.048	0.048	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.049	-0.021	32.625	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.865	-0.942	31.641	-9.454	-9.454	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.010	-0.002	26.341	-0.297	-0.297	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.008	0.003	27.945	0.311	0.311	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.001	0.024	25.635	-0.576	-0.576	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.001	-0.011	23.598	0.472	0.472	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.040	0.013	24.874	-0.457	-0.457	0.000	0.000	0.000	0.000
177	A	179	CYS	0	0.018	0.009	25.696	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.008	-0.009	20.459	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.008	0.003	21.185	-0.550	-0.550	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.002	-0.013	23.516	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.013	-0.038	18.136	0.193	0.193	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.102	-0.046	18.921	-0.678	-0.678	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.044	-0.010	20.027	-0.211	-0.211	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.013	0.025	20.620	0.101	0.101	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.006	-0.010	21.259	0.236	0.236	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.044	0.017	21.790	0.355	0.355	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.034	0.019	20.972	0.342	0.342	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.005	0.004	23.521	0.423	0.423	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	-0.009	26.902	0.477	0.477	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.869	-0.932	23.966	-13.041	-13.041	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.971	-0.974	27.072	-11.150	-11.150	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.904	-0.927	28.532	-8.906	-8.906	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.056	-0.044	30.273	0.368	0.368	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.012	-0.001	29.881	0.269	0.269	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.085	-0.040	29.107	0.160	0.160	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.037	0.016	24.174	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.018	0.005	24.551	0.446	0.446	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.029	-0.032	20.931	-0.697	-0.697	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.728	-0.840	18.179	-16.758	-16.758	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.032	-0.005	19.202	-0.767	-0.767	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.022	-0.005	14.473	-0.538	-0.538	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.015	0.010	13.451	-1.492	-1.492	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.029	0.017	14.727	-1.107	-1.107	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.039	-0.041	15.503	-0.490	-0.490	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.037	0.018	11.886	-0.663	-0.663	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.034	0.024	11.372	-1.467	-1.467	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.038	-0.018	13.069	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.012	-0.017	10.898	0.216	0.216	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.012	0.004	6.825	-0.672	-0.672	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.011	0.011	9.690	-0.301	-0.301	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.070	-0.037	12.686	0.789	0.789	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.015	-0.011	7.488	0.859	0.859	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.855	0.914	6.657	31.554	31.554	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.842	0.959	10.203	17.309	17.309	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.945	0.965	11.089	19.196	19.196	0.000	0.000	0.000	0.000

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