FMO DATABASE

FMODB ID: NN3LQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2274856.538855
FMO2-HF: Nuclear repulsion	2193692.500438
FMO2-HF: Total energy	-81164.038417
FMO2-MP2: Total energy	-81406.744628

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.
81.766	85.088	0.333	-1.22	-2.434	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 : 0.991 / q_NPA : 0.982

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	0.065	0.044	2.630	11.148	14.435	0.334	-1.211	-2.410	0.001
4	A	17	ARG	1	0.960	0.977	4.837	19.317	19.352	-0.001	-0.009	-0.024	0.000
5	A	18	LYS	1	0.877	0.937	5.047	46.731	46.731	0.000	0.000	0.000	0.000
6	A	19	PRO	0	0.040	0.021	7.681	-1.562	-1.562	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.997	0.976	6.859	26.716	26.716	0.000	0.000	0.000	0.000
8	A	21	GLN	0	0.013	0.022	7.875	-0.794	-0.794	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.776	-0.887	5.661	-44.215	-44.215	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.928	0.942	9.193	23.858	23.858	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.008	0.004	11.248	1.712	1.712	0.000	0.000	0.000	0.000
12	A	25	ILE	0	0.039	0.018	11.939	1.827	1.827	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.823	-0.884	13.274	-21.419	-21.419	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.942	0.972	15.520	18.816	18.816	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.972	1.000	16.978	15.954	15.954	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.033	0.007	17.030	1.677	1.677	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.941	1.001	19.630	13.962	13.962	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.016	-0.016	20.943	0.701	0.701	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.031	-0.004	21.659	0.530	0.530	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.034	-0.025	24.022	0.181	0.181	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.015	-0.020	25.598	0.470	0.470	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.016	0.005	27.329	0.437	0.437	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.861	0.925	28.588	10.845	10.845	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.833	-0.893	29.563	-10.418	-10.418	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.041	-0.022	30.753	0.302	0.302	0.000	0.000	0.000	0.000
26	A	39	PHE	0	-0.030	-0.038	31.171	0.281	0.281	0.000	0.000	0.000	0.000
27	A	40	SER	0	-0.029	-0.036	33.765	0.308	0.308	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.959	-0.950	36.138	-8.222	-8.222	0.000	0.000	0.000	0.000
29	A	42	LYS	1	0.882	0.914	36.866	8.735	8.735	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.018	-0.005	38.532	0.277	0.277	0.000	0.000	0.000	0.000
31	A	44	TYR	0	-0.024	-0.054	33.408	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	45	PHE	0	-0.002	-0.010	37.180	-0.187	-0.187	0.000	0.000	0.000	0.000
33	A	46	ASN	0	-0.027	0.009	39.806	0.121	0.121	0.000	0.000	0.000	0.000
34	A	47	VAL	0	0.000	0.022	33.296	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.013	0.004	35.151	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	49	THR	0	0.066	0.009	29.725	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.012	-0.008	30.340	-0.591	-0.591	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.846	-0.897	31.096	-9.209	-9.209	0.000	0.000	0.000	0.000
39	A	52	ILE	0	0.023	0.011	27.173	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.005	-0.004	26.306	-0.415	-0.415	0.000	0.000	0.000	0.000
41	A	54	LYS	1	0.870	0.932	26.485	10.861	10.861	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.973	0.990	27.986	9.953	9.953	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.045	-0.022	23.558	-0.265	-0.265	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.903	-0.941	22.957	-12.869	-12.869	0.000	0.000	0.000	0.000
45	A	58	VAL	0	-0.060	-0.023	20.617	-0.896	-0.896	0.000	0.000	0.000	0.000
46	A	59	SER	0	0.042	0.028	23.017	0.459	0.459	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.101	0.029	24.906	-0.277	-0.277	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.020	0.012	25.345	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.036	-0.033	19.605	-0.574	-0.574	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.016	-0.003	21.926	-0.435	-0.435	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.010	-0.007	24.154	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	65	ALA	0	-0.044	0.000	20.504	0.014	0.014	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.142	-0.071	15.865	-0.672	-0.672	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.031	-0.036	21.545	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.062	0.041	25.197	0.170	0.170	0.000	0.000	0.000	0.000
56	A	69	SER	0	-0.008	-0.030	27.942	0.433	0.433	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.871	0.917	29.519	8.493	8.493	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.742	-0.863	31.236	-9.212	-9.212	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.872	-0.896	27.378	-10.780	-10.780	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.059	-0.036	26.579	-0.402	-0.402	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.034	0.019	27.993	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	75	THR	0	-0.002	0.002	28.708	0.026	0.026	0.000	0.000	0.000	0.000
63	A	76	ALA	0	-0.083	-0.043	24.805	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.033	-0.017	26.781	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.030	0.023	28.615	0.051	0.051	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.935	0.967	26.987	11.415	11.415	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.900	0.946	20.217	14.101	14.101	0.000	0.000	0.000	0.000
68	A	81	TYR	0	0.017	-0.006	27.665	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.001	0.012	30.972	0.583	0.583	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.877	-0.939	26.924	-11.323	-11.323	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.002	0.024	29.656	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	85	PHE	0	0.020	0.021	30.664	0.209	0.209	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.003	-0.012	32.124	0.214	0.214	0.000	0.000	0.000	0.000
74	A	87	THR	0	-0.080	-0.070	28.346	0.078	0.078	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.068	-0.042	30.938	0.110	0.110	0.000	0.000	0.000	0.000
76	A	89	ILE	0	0.022	0.029	33.475	0.229	0.229	0.000	0.000	0.000	0.000
77	A	90	PHE	0	-0.041	-0.032	36.438	0.256	0.256	0.000	0.000	0.000	0.000
78	A	91	ALA	0	-0.008	0.002	34.430	0.209	0.209	0.000	0.000	0.000	0.000
79	A	92	ASP	-1	-0.889	-0.938	36.591	-8.440	-8.440	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.019	-0.004	39.147	0.245	0.245	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.011	-0.002	39.006	0.472	0.472	0.000	0.000	0.000	0.000
82	A	95	SER	0	0.059	0.035	40.527	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	96	GLN	0	-0.017	-0.025	42.311	0.078	0.078	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.813	-0.874	43.619	-7.042	-7.042	0.000	0.000	0.000	0.000
85	A	98	SER	0	-0.047	-0.041	44.502	0.190	0.190	0.000	0.000	0.000	0.000
86	A	99	LEU	0	-0.009	-0.008	46.428	0.156	0.156	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.804	-0.895	48.630	-6.388	-6.388	0.000	0.000	0.000	0.000
88	A	101	ARG	1	0.771	0.876	45.427	7.095	7.095	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.001	-0.016	50.991	0.148	0.148	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.782	0.883	52.934	5.955	5.955	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.819	0.917	53.003	6.088	6.088	0.000	0.000	0.000	0.000
92	A	105	ASN	0	0.013	-0.026	55.249	0.176	0.176	0.000	0.000	0.000	0.000
93	A	106	PRO	0	0.056	0.040	54.903	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.871	0.931	54.670	5.314	5.314	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.883	-0.914	51.468	-6.168	-6.168	0.000	0.000	0.000	0.000
96	A	109	TRP	0	0.009	-0.005	48.128	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.016	0.017	49.704	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	111	ASN	0	-0.053	-0.036	50.326	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.016	-0.008	45.481	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	113	LEU	0	0.045	0.033	44.971	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.023	0.000	45.582	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	115	ASN	0	0.017	0.011	45.415	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	116	GLN	0	0.031	0.011	41.435	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.035	-0.020	41.267	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.023	-0.007	42.499	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	119	ALA	0	-0.039	-0.017	39.825	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.011	0.020	37.946	-0.279	-0.279	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.815	-0.890	34.346	-8.659	-8.659	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.886	-0.947	32.557	-9.952	-9.952	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.918	0.934	35.244	8.121	8.121	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.033	0.023	35.805	0.095	0.095	0.000	0.000	0.000	0.000
112	A	125	PHE	0	-0.004	-0.016	32.105	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	126	HIS	0	0.002	0.006	35.899	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.074	0.048	38.004	0.123	0.123	0.000	0.000	0.000	0.000
115	A	128	GLN	0	0.014	0.007	36.815	0.138	0.138	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.042	-0.027	34.456	0.019	0.019	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.795	-0.899	38.438	-7.329	-7.329	0.000	0.000	0.000	0.000
118	A	131	MET	0	-0.050	-0.015	41.001	0.168	0.168	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.038	-0.030	36.549	0.073	0.073	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.006	0.018	40.703	0.012	0.012	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.030	-0.012	42.446	0.163	0.163	0.000	0.000	0.000	0.000
122	A	135	ALA	0	-0.032	-0.017	42.217	0.110	0.110	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.038	-0.018	36.712	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.042	0.009	39.617	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.007	-0.023	32.399	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.014	0.018	37.087	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.847	0.904	38.168	7.083	7.083	0.000	0.000	0.000	0.000
128	A	141	ALA	0	-0.009	-0.004	38.506	0.067	0.067	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.022	-0.006	34.253	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.026	0.015	37.806	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.792	-0.874	40.558	-6.999	-6.999	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.883	-0.918	37.944	-7.904	-7.904	0.000	0.000	0.000	0.000
133	A	146	HIS	1	0.875	0.927	35.222	8.833	8.833	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.055	0.031	40.349	0.177	0.177	0.000	0.000	0.000	0.000
135	A	148	ASN	0	0.031	0.009	43.441	0.297	0.297	0.000	0.000	0.000	0.000
136	A	149	ASN	0	-0.096	-0.062	39.315	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.012	0.013	41.905	0.063	0.063	0.000	0.000	0.000	0.000
138	A	151	LYS	1	0.825	0.913	44.580	6.670	6.670	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.033	-0.018	44.782	0.301	0.301	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.023	-0.006	44.023	0.110	0.110	0.000	0.000	0.000	0.000
141	A	154	THR	0	0.044	0.016	46.261	0.124	0.124	0.000	0.000	0.000	0.000
142	A	155	TYR	0	0.004	-0.009	49.572	0.155	0.155	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.888	0.943	43.533	7.388	7.388	0.000	0.000	0.000	0.000
144	A	157	CYS	0	-0.040	-0.010	48.679	0.036	0.036	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.021	0.011	51.267	0.108	0.108	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.060	-0.025	52.007	0.115	0.115	0.000	0.000	0.000	0.000
147	A	160	TYR	0	0.000	-0.016	51.283	0.124	0.124	0.000	0.000	0.000	0.000
148	A	161	TYR	0	-0.020	-0.004	53.800	0.064	0.064	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.034	-0.018	56.706	0.098	0.098	0.000	0.000	0.000	0.000
150	A	163	ASP	-1	-0.866	-0.906	55.806	-5.685	-5.685	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.011	0.006	56.920	0.002	0.002	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.021	0.005	54.607	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.022	-0.032	54.021	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.058	0.043	56.052	0.133	0.133	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.048	0.013	57.244	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.011	-0.016	58.203	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.068	0.023	56.077	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.895	0.970	49.480	6.350	6.350	0.000	0.000	0.000	0.000
159	A	172	THR	0	0.000	0.011	54.424	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.026	0.022	56.495	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	174	SER	0	-0.063	-0.050	51.576	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.029	-0.013	51.297	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.056	0.027	53.055	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	177	VAL	0	0.004	0.001	52.876	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	178	PHE	0	0.018	-0.011	45.458	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	179	ASP	-1	-0.811	-0.885	50.295	-6.455	-6.455	0.000	0.000	0.000	0.000
167	A	180	PHE	0	-0.035	-0.018	52.111	0.020	0.020	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.005	-0.006	48.679	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.021	-0.015	47.373	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.020	0.020	49.010	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	184	LEU	0	-0.045	-0.010	51.807	0.030	0.030	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.009	-0.025	45.295	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.864	-0.939	46.601	-6.981	-6.981	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.939	-0.953	48.556	-5.982	-5.982	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.047	-0.039	49.265	0.020	0.020	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.075	-0.026	43.085	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.088	-0.046	42.153	-0.222	-0.222	0.000	0.000	0.000	0.000
178	A	191	HIS	0	-0.023	-0.004	47.298	0.100	0.100	0.000	0.000	0.000	0.000
179	A	192	GLU	-1	-0.970	-0.972	50.305	-6.473	-6.473	0.000	0.000	0.000	0.000
180	A	193	HIS	0	-0.014	-0.016	51.841	0.218	0.218	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.004	0.003	52.592	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.033	0.000	49.328	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.874	-0.937	53.517	-5.528	-5.528	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.912	-0.957	56.531	-5.385	-5.385	0.000	0.000	0.000	0.000
185	A	198	ALA	0	0.052	0.024	51.871	0.006	0.006	0.000	0.000	0.000	0.000
186	A	199	HIS	0	-0.068	-0.028	54.025	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	200	GLN	0	0.012	-0.005	55.250	0.065	0.065	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.045	0.049	54.648	0.066	0.066	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.930	0.968	49.818	6.441	6.441	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.864	0.940	54.565	5.296	5.296	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.014	-0.011	57.532	0.086	0.086	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.037	0.029	56.133	0.057	0.057	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.015	-0.011	52.275	0.021	0.021	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.853	-0.929	56.329	-5.343	-5.343	0.000	0.000	0.000	0.000
195	A	208	SER	0	-0.039	-0.035	59.644	0.106	0.106	0.000	0.000	0.000	0.000
196	A	209	LEU	0	-0.015	-0.013	53.943	0.038	0.038	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.808	-0.902	58.027	-5.460	-5.460	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.010	0.006	59.109	0.046	0.046	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.024	0.004	59.743	0.050	0.050	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.002	0.018	55.182	0.029	0.029	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.809	0.873	59.462	5.417	5.417	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.104	-0.045	62.151	0.080	0.080	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.025	-0.018	61.233	0.076	0.076	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.058	-0.005	57.953	0.022	0.022	0.000	0.000	0.000	0.000

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