FMO DATABASE

FMODB ID: YVLZ2

Calculation Name: 3PSS-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 3PSS

Chain ID: A

ChEMBL ID:

UniProt ID: A0KF03

Base Structure: X-ray

Registration Date: 2023-09-24

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	216
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2522479.290221
FMO2-HF: Nuclear repulsion	2433513.60894
FMO2-HF: Total energy	-88965.681282
FMO2-MP2: Total energy	-89212.966717

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-8.744	-0.423	6.926	-5.198	-10.047	-0.03

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.007

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	3	MLY	1	0.923	0.945	2.461	-0.932	2.640	0.392	-1.394	-2.570	0.001
4	A	4	ASP	-1	-0.923	-0.958	4.242	-0.024	0.110	0.001	-0.031	-0.103	0.000
5	A	5	MLY	1	0.891	0.952	7.489	0.601	0.601	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.009	-0.010	9.570	0.171	0.171	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.012	-0.015	9.043	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.900	-0.963	14.764	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.008	0.001	18.496	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.034	-0.015	15.050	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.809	0.900	18.115	0.081	0.081	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.010	-0.008	11.915	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.893	-0.945	14.905	-0.126	-0.126	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.011	-0.011	13.394	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.046	-0.036	12.215	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.892	-0.938	10.056	-0.413	-0.413	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.056	-0.043	8.448	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.929	-0.944	8.348	0.048	0.048	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.034	-0.012	3.948	0.130	0.234	-0.001	-0.022	-0.081	0.000
20	A	20	GLU	-1	-0.899	-0.951	4.558	0.288	0.376	-0.001	-0.004	-0.083	0.000
21	A	21	GLN	0	-0.082	-0.041	2.407	-4.367	-3.114	3.660	-1.571	-3.342	-0.016
22	A	22	PHE	0	0.050	0.013	2.875	-2.896	-0.395	0.694	-1.511	-1.683	-0.015
23	A	23	GLN	0	0.000	-0.014	3.234	-1.142	-0.492	2.179	-0.687	-2.142	0.000
24	A	24	GLY	0	0.070	0.040	4.702	-0.750	-0.731	0.002	0.022	-0.043	0.000
25	A	25	CYS	0	-0.080	-0.022	6.750	-0.450	-0.450	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.843	0.905	9.383	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.001	-0.006	9.155	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.042	0.020	14.870	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.053	0.027	18.569	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.073	-0.018	16.481	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.011	-0.001	18.497	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.104	0.032	12.167	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.010	-0.023	17.307	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.088	-0.049	20.519	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.048	0.010	15.052	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.889	-0.964	15.931	0.075	0.075	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.007	-0.018	12.684	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.016	0.021	13.036	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.947	-0.967	11.687	0.194	0.194	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.065	0.001	8.851	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.911	0.959	4.879	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.029	-0.003	5.559	0.294	0.294	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.021	-0.016	5.295	-0.264	-0.264	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.777	-0.853	7.214	0.993	0.993	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.043	-0.013	7.924	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.031	-0.020	10.591	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.027	0.000	11.374	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.027	0.012	16.125	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.858	-0.922	19.189	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.835	0.909	20.736	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.946	-0.966	23.848	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.044	-0.038	24.056	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.964	-0.970	25.043	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.037	0.004	22.676	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.016	0.004	21.122	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.046	-0.005	17.822	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.028	20.081	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.052	0.004	15.871	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.029	-0.021	19.850	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.007	-0.031	22.491	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.081	-0.001	17.894	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.796	-0.867	18.214	0.061	0.061	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.016	-0.015	15.293	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.813	0.874	16.416	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.903	-0.956	14.747	0.103	0.103	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.020	0.024	11.898	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.062	-0.077	9.425	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.003	0.002	9.425	0.049	0.049	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.022	-0.014	8.762	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.823	0.874	10.011	-0.276	-0.276	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.054	-0.017	10.846	0.075	0.075	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.818	-0.895	13.364	0.081	0.081	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.014	-0.005	14.791	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.037	-0.042	17.937	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.045	-0.028	21.480	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.002	0.026	19.388	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.774	-0.869	21.409	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.015	0.025	19.891	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.023	-0.016	22.228	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.858	0.915	25.195	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	0.007	20.942	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.053	-0.031	21.592	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	CYS	0	0.018	0.014	19.580	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.012	0.003	20.320	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.073	0.021	18.776	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.068	-0.013	14.958	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.840	-0.888	12.002	0.075	0.075	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.027	-0.013	13.784	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.857	0.897	13.465	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.901	-0.954	14.463	0.178	0.178	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.046	0.009	14.659	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.004	0.008	16.816	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.035	0.008	18.846	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.003	0.012	20.927	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.034	0.007	24.300	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.039	0.009	19.425	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.015	-0.028	23.626	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.066	0.020	19.549	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.036	0.024	25.331	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.907	0.927	27.994	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.009	0.031	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.019	-0.003	25.046	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.065	0.021	21.036	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.005	24.671	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.038	-0.007	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.008	-0.021	28.389	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.002	0.021	31.742	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.025	-0.029	34.469	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.050	0.012	36.133	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	MLY	1	0.898	0.949	37.947	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.035	-0.019	35.589	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.069	-0.044	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.018	0.020	24.701	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.031	0.006	26.735	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.839	-0.913	20.117	0.068	0.068	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.020	0.012	20.293	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.785	0.868	17.128	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.010	0.011	17.639	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.034	0.038	18.415	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.028	18.660	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.049	-0.016	17.921	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.014	-0.002	20.629	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.039	0.008	20.392	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.015	-0.035	24.765	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.049	-0.043	27.234	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.009	0.035	25.515	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.037	-0.030	27.131	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.054	0.008	23.293	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.922	-0.935	28.777	0.023	0.023	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.032	-0.018	31.624	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.099	-0.022	27.866	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.032	-0.013	29.607	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.006	-0.016	24.146	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.740	-0.836	27.981	0.034	0.034	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.057	-0.026	28.527	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.061	-0.013	24.218	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.806	-0.878	19.982	0.070	0.070	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.037	-0.029	22.222	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.042	0.006	23.827	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.011	-0.015	23.201	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.048	-0.023	22.121	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.857	0.927	24.667	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.008	-0.017	25.670	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.007	0.005	28.982	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.019	-0.003	30.942	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.040	-0.002	29.179	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.055	-0.035	30.990	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.050	0.005	29.864	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.009	0.015	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.013	-0.007	35.281	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.046	0.002	31.373	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.073	-0.091	32.301	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.035	0.014	28.696	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.027	0.012	31.335	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.025	-0.004	32.109	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.031	0.001	27.872	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.796	-0.855	26.112	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.014	-0.017	26.858	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.031	-0.016	28.216	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.013	-0.014	27.643	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.036	-0.030	28.127	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.863	-0.913	28.752	0.057	0.057	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.016	-0.030	30.230	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.025	0.013	32.579	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.088	-0.064	35.408	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.021	0.023	32.676	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.867	-0.909	36.764	0.023	0.023	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.005	-0.019	35.320	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.053	-0.026	39.227	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.073	-0.050	39.035	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.010	0.021	33.440	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.029	-0.010	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.064	0.013	33.969	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.018	-0.016	36.140	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.006	-0.006	35.973	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.072	0.007	32.035	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.774	-0.848	30.873	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.018	-0.011	31.757	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.856	0.896	32.342	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.027	-0.014	31.645	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.049	0.038	32.194	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.808	-0.895	33.773	0.039	0.039	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.014	-0.013	35.799	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.015	-0.002	37.528	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.017	-0.001	40.758	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.025	0.012	39.208	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.788	-0.875	42.616	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.073	0.009	44.213	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.787	0.878	46.423	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.877	0.942	44.372	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.003	0.010	40.575	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.004	0.005	42.615	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.031	0.004	39.172	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.877	-0.936	41.284	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.006	39.683	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.053	-0.005	36.826	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.118	-0.054	34.124	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.016	0.002	36.390	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.014	-0.021	36.108	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.924	-0.979	39.367	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.929	-0.968	39.444	0.033	0.033	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.003	-0.004	36.189	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.039	-0.014	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.049	-0.033	44.906	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.073	0.031	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.014	0.010	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.027	-0.026	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.867	-0.932	48.790	0.021	0.021	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.057	-0.001	46.229	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.082	-0.053	48.951	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.048	-0.024	51.539	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.052	-0.014	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.011	0.000	53.642	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.008	0.010	50.904	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.028	-0.011	53.908	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.007	0.007	53.717	0.000	0.000	0.000	0.000	0.000	0.000

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