FMO DATABASE

FMODB ID: 89JQY

Calculation Name: 3MVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MVP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DWD0

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2273021.369672
FMO2-HF: Nuclear repulsion	2191858.162478
FMO2-HF: Total energy	-81163.207194
FMO2-MP2: Total energy	-81405.851617

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
79.724	83.584	0.259	-1.546	-2.571	-0.001

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.022 / q_NPA : 1.007

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	16	ILE	0	0.089	0.054	2.724	9.157	12.853	0.261	-1.531	-2.425	-0.001
4	A	17	ARG	1	0.966	0.978	4.862	19.497	19.523	-0.001	-0.009	-0.016	0.000
5	A	18	LYS	1	0.889	0.949	4.644	48.250	48.388	-0.001	-0.006	-0.130	0.000
6	A	19	PRO	0	0.039	0.018	7.769	-1.272	-1.272	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.994	0.977	6.883	25.014	25.014	0.000	0.000	0.000	0.000
8	A	21	GLN	0	-0.004	0.013	7.737	-1.480	-1.480	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.793	-0.895	5.596	-45.316	-45.316	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.934	0.948	8.908	24.290	24.290	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.007	-0.006	10.765	1.816	1.816	0.000	0.000	0.000	0.000
12	A	25	ILE	0	0.034	0.015	11.945	1.786	1.786	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.842	-0.905	13.345	-20.769	-20.769	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.919	0.962	15.091	19.918	19.918	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.987	1.010	16.576	16.350	16.350	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.021	0.003	17.498	1.457	1.457	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.951	1.000	19.280	14.178	14.178	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.004	-0.011	20.528	0.729	0.729	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.031	-0.007	21.468	0.538	0.538	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.010	0.000	23.722	0.170	0.170	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.018	-0.020	25.248	0.481	0.481	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.023	0.007	26.956	0.442	0.442	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.879	0.951	28.273	11.156	11.156	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.850	-0.927	29.649	-10.435	-10.435	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.051	-0.026	30.491	0.309	0.309	0.000	0.000	0.000	0.000
26	A	39	PHE	0	-0.027	-0.035	30.862	0.282	0.282	0.000	0.000	0.000	0.000
27	A	40	SER	0	-0.025	-0.023	33.596	0.333	0.333	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.963	-0.950	35.806	-8.253	-8.253	0.000	0.000	0.000	0.000
29	A	42	LYS	1	0.909	0.933	36.821	8.845	8.845	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.020	-0.009	38.167	0.281	0.281	0.000	0.000	0.000	0.000
31	A	44	TYR	0	-0.002	-0.019	33.198	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	45	PHE	0	-0.006	-0.017	36.771	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	46	ASN	0	-0.018	0.017	39.386	0.108	0.108	0.000	0.000	0.000	0.000
34	A	47	VAL	0	-0.006	0.023	32.807	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.000	-0.005	34.641	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	49	THR	0	0.068	0.008	29.273	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.003	-0.004	29.794	-0.620	-0.620	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.854	-0.916	30.526	-9.332	-9.332	0.000	0.000	0.000	0.000
39	A	52	ILE	0	0.031	0.016	26.654	-0.264	-0.264	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.002	-0.003	25.762	-0.416	-0.416	0.000	0.000	0.000	0.000
41	A	54	LYS	1	0.904	0.961	25.923	10.928	10.928	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.957	0.981	27.508	10.176	10.176	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.036	-0.014	23.040	-0.246	-0.246	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.946	-0.968	22.444	-13.494	-13.494	0.000	0.000	0.000	0.000
45	A	58	VAL	0	-0.076	-0.027	20.155	-0.939	-0.939	0.000	0.000	0.000	0.000
46	A	59	SER	0	0.036	0.017	22.480	0.502	0.502	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.102	0.030	24.283	-0.278	-0.278	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.014	0.009	24.830	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.025	-0.023	19.071	-0.605	-0.605	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.018	-0.002	21.348	-0.448	-0.448	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.012	-0.008	23.595	0.001	0.001	0.000	0.000	0.000	0.000
52	A	65	ALA	0	-0.044	0.001	19.897	0.020	0.020	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.100	-0.042	15.651	-1.043	-1.043	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.025	-0.033	21.069	-0.155	-0.155	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.074	0.050	24.748	0.160	0.160	0.000	0.000	0.000	0.000
56	A	69	SER	0	0.052	0.013	27.467	0.266	0.266	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.881	0.933	29.091	8.594	8.594	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.832	-0.926	30.853	-9.244	-9.244	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.877	-0.926	26.978	-10.995	-10.995	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.084	-0.046	26.021	-0.416	-0.416	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.025	0.013	27.644	-0.224	-0.224	0.000	0.000	0.000	0.000
62	A	75	THR	0	0.002	-0.008	28.396	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	76	ALA	0	-0.078	-0.041	24.561	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.036	-0.019	26.610	-0.228	-0.228	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.028	0.021	28.415	0.052	0.052	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.931	0.965	26.206	11.757	11.757	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.910	0.945	20.346	14.073	14.073	0.000	0.000	0.000	0.000
68	A	81	TYR	0	0.034	0.025	27.601	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.033	0.023	31.075	0.535	0.535	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.889	-0.938	26.878	-11.385	-11.385	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.011	0.001	29.538	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	85	PHE	0	0.020	0.018	30.549	0.216	0.216	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.008	-0.014	31.782	0.225	0.225	0.000	0.000	0.000	0.000
74	A	87	THR	0	-0.082	-0.053	28.380	0.083	0.083	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.055	-0.028	30.980	0.134	0.134	0.000	0.000	0.000	0.000
76	A	89	ILE	0	0.022	0.028	33.443	0.229	0.229	0.000	0.000	0.000	0.000
77	A	90	PHE	0	-0.046	-0.037	36.385	0.258	0.258	0.000	0.000	0.000	0.000
78	A	91	ALA	0	-0.002	0.004	34.441	0.210	0.210	0.000	0.000	0.000	0.000
79	A	92	ASP	-1	-0.881	-0.933	36.584	-8.393	-8.393	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.033	-0.009	39.170	0.249	0.249	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.013	-0.004	39.238	0.461	0.461	0.000	0.000	0.000	0.000
82	A	95	SER	0	0.060	0.038	40.535	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	96	GLN	0	-0.022	-0.033	42.345	0.082	0.082	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.869	-0.923	43.090	-7.206	-7.206	0.000	0.000	0.000	0.000
85	A	98	SER	0	-0.121	-0.095	44.394	0.188	0.188	0.000	0.000	0.000	0.000
86	A	99	LEU	0	0.006	-0.005	46.441	0.158	0.158	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.838	-0.912	48.372	-6.415	-6.415	0.000	0.000	0.000	0.000
88	A	101	ARG	1	0.882	0.951	44.998	7.080	7.080	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.014	-0.011	51.030	0.146	0.146	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.844	0.923	52.961	5.921	5.921	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.907	0.975	53.374	6.074	6.074	0.000	0.000	0.000	0.000
92	A	105	ASN	0	0.004	-0.038	55.309	0.197	0.197	0.000	0.000	0.000	0.000
93	A	106	PRO	0	0.056	0.047	54.938	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.887	0.942	54.670	5.330	5.330	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.973	-0.987	51.399	-6.265	-6.265	0.000	0.000	0.000	0.000
96	A	109	TRP	0	-0.017	-0.010	48.316	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.024	0.018	49.704	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	111	ASN	0	-0.044	-0.022	50.306	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.020	-0.008	45.501	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	113	LEU	0	0.038	0.026	44.861	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.022	0.000	45.543	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	115	ASN	0	0.025	0.010	45.348	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	116	GLN	0	0.020	0.006	41.748	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.035	-0.020	41.223	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.022	-0.006	42.414	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	119	ALA	0	-0.040	-0.014	39.779	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.012	0.018	37.873	-0.278	-0.278	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.813	-0.886	34.069	-8.752	-8.752	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.898	-0.977	32.418	-9.926	-9.926	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.918	0.942	35.097	8.193	8.193	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.034	0.022	35.590	0.111	0.111	0.000	0.000	0.000	0.000
112	A	125	PHE	0	0.002	-0.011	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	126	HIS	0	0.003	-0.003	35.713	-0.219	-0.219	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.077	0.047	37.867	0.129	0.129	0.000	0.000	0.000	0.000
115	A	128	GLN	0	0.024	0.015	36.268	0.142	0.142	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.051	-0.030	34.493	0.009	0.009	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.834	-0.928	38.242	-7.305	-7.305	0.000	0.000	0.000	0.000
118	A	131	MET	0	-0.050	-0.016	40.480	0.165	0.165	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.042	-0.034	36.270	0.070	0.070	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.007	0.020	40.442	0.009	0.009	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.025	-0.009	42.233	0.162	0.162	0.000	0.000	0.000	0.000
122	A	135	ALA	0	-0.031	-0.019	41.863	0.109	0.109	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.042	-0.017	36.408	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.047	0.010	39.351	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	138	GLN	0	0.010	0.001	32.289	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.015	0.021	36.898	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.866	0.911	37.982	7.123	7.123	0.000	0.000	0.000	0.000
128	A	141	ALA	0	-0.024	-0.012	38.361	0.074	0.074	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.021	-0.006	34.185	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.027	0.015	37.722	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.789	-0.868	40.481	-7.013	-7.013	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.911	-0.947	37.809	-7.993	-7.993	0.000	0.000	0.000	0.000
133	A	146	HIS	1	0.864	0.919	35.168	8.849	8.849	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.056	0.033	40.243	0.190	0.190	0.000	0.000	0.000	0.000
135	A	148	ASN	0	0.035	0.008	43.406	0.284	0.284	0.000	0.000	0.000	0.000
136	A	149	ASN	0	-0.085	-0.038	39.136	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.018	0.017	41.705	0.069	0.069	0.000	0.000	0.000	0.000
138	A	151	LYS	1	0.843	0.929	44.474	6.699	6.699	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.036	-0.017	44.308	0.283	0.283	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.028	-0.003	44.023	0.117	0.117	0.000	0.000	0.000	0.000
141	A	154	THR	0	0.024	0.007	46.200	0.129	0.129	0.000	0.000	0.000	0.000
142	A	155	TYR	0	0.004	-0.006	49.507	0.169	0.169	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.900	0.952	43.591	7.346	7.346	0.000	0.000	0.000	0.000
144	A	157	CYS	0	-0.026	0.007	48.609	0.042	0.042	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.005	0.005	51.251	0.109	0.109	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.066	-0.029	51.925	0.113	0.113	0.000	0.000	0.000	0.000
147	A	160	TYR	0	0.035	0.012	51.671	0.107	0.107	0.000	0.000	0.000	0.000
148	A	161	TYR	0	-0.036	-0.012	53.812	0.062	0.062	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.034	-0.029	56.722	0.058	0.058	0.000	0.000	0.000	0.000
150	A	163	ASP	-1	-0.884	-0.926	56.024	-5.677	-5.677	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.007	0.030	56.900	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.025	0.010	54.582	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.031	-0.034	53.974	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.044	0.019	55.987	0.131	0.131	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.037	0.006	57.149	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.004	-0.010	58.080	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.070	0.028	55.980	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.936	0.982	50.341	6.241	6.241	0.000	0.000	0.000	0.000
159	A	172	THR	0	0.002	0.027	54.294	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.023	0.019	56.357	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	174	SER	0	-0.076	-0.066	51.437	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.025	-0.015	51.418	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.056	0.033	52.907	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	177	VAL	0	0.008	0.001	52.800	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	178	PHE	0	0.017	-0.012	45.209	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	179	ASP	-1	-0.835	-0.911	50.163	-6.392	-6.392	0.000	0.000	0.000	0.000
167	A	180	PHE	0	-0.042	-0.024	51.957	0.019	0.019	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.007	-0.007	48.600	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.021	-0.017	47.455	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.017	0.021	48.873	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	184	LEU	0	-0.045	-0.012	51.654	0.030	0.030	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.011	-0.027	45.186	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.866	-0.935	46.538	-7.000	-7.000	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.941	-0.952	48.404	-6.013	-6.013	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.051	-0.041	49.171	0.021	0.021	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.075	-0.028	42.943	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.093	-0.053	41.103	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	191	HIS	0	-0.022	-0.001	47.130	0.081	0.081	0.000	0.000	0.000	0.000
179	A	192	GLU	-1	-0.971	-0.969	50.169	-6.501	-6.501	0.000	0.000	0.000	0.000
180	A	193	HIS	0	-0.013	-0.021	51.701	0.213	0.213	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.008	0.001	52.500	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.015	-0.009	49.299	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.908	-0.960	53.475	-5.517	-5.517	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.901	-0.946	56.410	-5.404	-5.404	0.000	0.000	0.000	0.000
185	A	198	ALA	0	0.058	0.022	51.825	0.005	0.005	0.000	0.000	0.000	0.000
186	A	199	HIS	0	-0.050	-0.021	53.958	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	200	GLN	0	0.014	0.006	55.218	0.073	0.073	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.054	0.049	54.765	0.066	0.066	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.946	0.979	50.040	6.411	6.411	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.871	0.945	54.511	5.281	5.281	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.003	-0.016	57.500	0.092	0.092	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.031	0.028	56.053	0.058	0.058	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.015	-0.009	52.323	0.020	0.020	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.857	-0.934	56.288	-5.365	-5.365	0.000	0.000	0.000	0.000
195	A	208	SER	0	-0.045	-0.035	59.573	0.107	0.107	0.000	0.000	0.000	0.000
196	A	209	LEU	0	-0.003	-0.012	53.990	0.037	0.037	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.798	-0.892	57.961	-5.452	-5.452	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.011	0.001	59.076	0.047	0.047	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.028	0.010	59.556	0.052	0.052	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.007	0.019	55.162	0.030	0.030	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.804	0.870	59.408	5.365	5.365	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.107	-0.050	62.121	0.079	0.079	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.013	-0.009	61.114	0.078	0.078	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.064	-0.012	57.939	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)