FMO DATABASE

FMODB ID: VQ751

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	OptAll
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	-2523542.138767
FMO2-HF: Nuclear repulsion	2434576.296093
FMO2-HF: Total energy	-88965.842674
FMO2-MP2: Total energy	-89213.167933

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.
-10.164	-1.805	7.931	-5.511	-10.779	-0.033

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 : -0.005 / q_NPA : 0.010

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	0.883	0.939	2.346	-0.486	2.712	0.526	-1.266	-2.458	0.001
4	A	4	ASP	-1	-0.895	-0.954	4.215	-0.036	0.115	0.001	-0.035	-0.116	0.000
5	A	5	MLY	1	0.904	0.968	7.709	0.684	0.684	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.018	-0.005	9.428	0.182	0.182	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.006	-0.018	9.216	-0.135	-0.135	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.895	-0.958	14.979	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.014	-0.004	18.683	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.020	-0.017	14.905	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.784	0.891	17.858	0.116	0.116	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.005	0.001	11.941	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.890	-0.944	14.666	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.006	-0.020	13.130	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.045	-0.037	12.139	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.891	-0.940	9.917	-0.518	-0.518	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.055	-0.040	8.303	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.925	-0.945	8.199	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.045	-0.015	4.085	0.070	0.162	-0.001	-0.018	-0.074	0.000
20	A	20	GLU	-1	-0.897	-0.953	4.488	0.054	0.187	-0.001	-0.015	-0.117	0.000
21	A	21	GLN	0	-0.063	-0.032	2.445	-4.381	-2.905	3.257	-1.494	-3.239	-0.015
22	A	22	PHE	0	0.024	0.006	2.611	-3.394	-0.882	1.608	-1.900	-2.221	-0.020
23	A	23	GLN	0	0.028	-0.010	3.103	-1.375	-0.799	2.540	-0.770	-2.346	0.001
24	A	24	GLY	0	0.050	0.025	4.739	-1.079	-1.063	0.003	-0.007	-0.012	0.000
25	A	25	CYS	0	-0.078	-0.039	6.750	-0.461	-0.461	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.806	0.869	9.513	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.003	-0.009	9.096	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.046	0.027	15.028	0.032	0.032	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.047	0.025	18.834	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.085	-0.024	16.530	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.001	-0.015	18.340	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.116	0.049	11.981	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.000	-0.018	17.063	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.083	-0.040	20.405	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.050	0.011	14.943	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.889	-0.953	15.806	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.009	-0.013	12.567	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.025	0.015	12.992	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.926	-0.954	11.399	0.136	0.136	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.099	-0.022	8.555	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.892	0.947	4.623	-0.232	-0.150	-0.001	-0.004	-0.077	0.000
42	A	42	PHE	0	0.031	0.003	5.170	0.177	0.300	-0.001	-0.002	-0.119	0.000
43	A	43	VAL	0	-0.013	-0.020	4.876	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.783	-0.854	7.183	1.188	1.188	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.046	0.003	7.762	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.050	-0.033	10.473	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.023	-0.010	10.865	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.033	0.021	15.939	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.809	-0.888	18.688	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.783	0.893	20.254	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.955	-0.970	23.729	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.044	-0.038	24.262	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.984	-0.984	25.371	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.017	0.004	22.770	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.005	0.003	20.982	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.048	-0.010	17.769	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.026	19.782	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.068	0.005	15.634	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.040	-0.026	19.610	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.002	-0.030	22.509	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.096	-0.004	17.880	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.809	-0.876	17.892	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.034	-0.001	14.760	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.831	0.890	16.050	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.922	-0.967	14.636	0.075	0.075	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	0.034	11.549	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.072	-0.085	9.422	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.020	0.008	9.069	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.024	-0.009	8.651	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.822	0.874	10.082	-0.375	-0.375	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.053	-0.015	10.809	0.055	0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.794	-0.889	13.312	0.084	0.084	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.027	0.009	14.723	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.013	-0.021	18.028	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.036	-0.009	21.526	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.022	0.031	19.375	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.812	-0.875	21.334	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.047	0.038	19.399	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.046	-0.024	21.800	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.861	0.917	24.974	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.009	0.013	20.910	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.059	-0.026	21.191	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	CYS	0	0.017	0.002	19.217	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.033	-0.002	19.895	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.077	0.025	18.370	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.070	-0.011	14.534	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.843	-0.888	11.854	0.106	0.106	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	-0.016	13.614	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.830	0.896	13.352	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.888	-0.947	14.297	0.252	0.252	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.051	-0.002	14.483	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.002	0.006	16.706	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.039	0.008	18.993	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.008	0.005	20.816	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.034	0.004	24.364	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.034	0.004	19.048	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.025	-0.032	23.375	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.085	0.029	19.229	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.020	0.021	25.001	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.899	0.916	28.208	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.005	0.025	23.654	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.022	-0.004	24.920	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.062	0.021	20.472	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.019	0.004	23.905	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.022	-0.004	26.478	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.016	-0.011	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.007	0.015	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.022	-0.019	33.968	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.052	0.019	35.764	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	MLY	1	0.899	0.944	37.625	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.042	-0.022	35.215	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.086	-0.051	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.013	0.018	24.109	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.024	-0.010	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.823	-0.908	19.797	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.015	0.016	19.808	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.789	0.859	16.568	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.020	0.012	17.107	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.031	0.039	18.249	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.023	18.378	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.051	-0.023	17.721	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.023	-0.007	20.438	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.041	0.013	19.923	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.014	-0.022	24.519	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.057	-0.045	27.244	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.008	0.036	25.262	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.048	-0.033	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.065	0.012	22.869	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.898	-0.932	28.277	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.042	-0.025	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.095	-0.020	27.414	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.029	-0.011	29.094	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.020	-0.010	23.584	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.739	-0.828	27.428	0.034	0.034	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.056	-0.032	27.942	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.077	-0.003	23.812	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.791	-0.873	19.189	0.086	0.086	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.011	-0.015	21.808	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.016	-0.006	23.894	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.027	-0.017	23.048	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.057	-0.037	21.751	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.830	0.922	24.504	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.015	-0.008	24.893	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.007	-0.001	28.741	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.011	-0.003	31.037	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.036	-0.002	28.910	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.073	-0.040	30.755	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.069	0.015	29.645	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.008	0.013	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.007	-0.010	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.035	0.010	30.991	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.080	-0.093	31.826	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.043	0.016	28.145	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.023	0.009	30.811	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.010	-0.009	31.778	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.039	-0.005	27.397	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.791	-0.852	25.865	0.064	0.064	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.016	-0.004	26.542	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.051	-0.016	28.033	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.017	-0.013	27.521	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.022	-0.035	27.884	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.879	-0.932	28.515	0.067	0.067	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.008	-0.013	30.147	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.041	0.017	32.299	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.085	-0.054	35.275	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.021	0.020	32.648	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.797	-0.876	36.684	0.023	0.023	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.014	-0.031	34.990	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.041	-0.004	38.968	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.083	-0.062	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.013	0.013	32.992	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.028	-0.003	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.060	0.010	33.385	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.009	-0.022	35.695	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.020	0.001	35.606	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.067	0.012	31.761	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.780	-0.851	30.462	0.049	0.049	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.026	-0.004	31.451	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.865	0.902	32.031	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.038	-0.009	31.349	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.021	0.043	31.758	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.835	-0.909	33.462	0.045	0.045	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.031	0.002	35.504	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.021	-0.003	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.042	0.010	40.423	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.013	0.016	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.809	-0.896	42.319	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.066	0.023	43.848	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.770	0.865	46.069	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.782	0.892	43.340	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.014	0.008	40.245	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.021	0.000	42.255	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.043	0.011	38.797	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.872	-0.935	41.021	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.008	39.353	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.057	-0.001	36.422	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.112	-0.053	33.762	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.011	0.003	35.993	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.012	-0.022	35.685	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.946	-0.989	38.914	0.031	0.031	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.905	-0.957	39.532	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.005	-0.014	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.014	0.002	41.109	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.066	-0.041	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.067	0.025	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.011	0.008	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.008	-0.006	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.847	-0.927	48.719	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.067	-0.016	45.498	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.061	-0.030	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.050	-0.029	50.908	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.059	-0.016	51.743	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.013	-0.005	53.556	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.003	0.012	50.407	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.021	-0.014	53.483	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.005	0.006	53.585	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)