FMO DATABASE

FMODB ID: 5JMJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2520878.631344
FMO2-HF: Nuclear repulsion	2431913.660206
FMO2-HF: Total energy	-88964.971138
FMO2-MP2: Total energy	-89212.242518

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.
-6.8	1.476	7.394	-5.321	-10.347	-0.034

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 : -0.047 / q_NPA : -0.025

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	0.943	0.952	2.406	-0.918	2.250	0.516	-1.140	-2.544	-0.003
4	A	4	ASP	-1	-0.918	-0.952	4.203	0.177	0.318	0.001	-0.036	-0.106	0.000
5	A	5	MLY	1	0.886	0.950	7.481	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.031	-0.021	9.531	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.010	-0.004	9.113	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.891	-0.959	14.750	0.213	0.213	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.014	-0.002	18.483	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.033	-0.015	15.348	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.817	0.901	18.112	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.010	-0.001	12.240	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.924	-0.962	15.670	0.238	0.238	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.032	0.004	14.358	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.039	-0.025	13.208	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.907	-0.951	11.034	0.670	0.670	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.056	-0.042	8.975	0.202	0.202	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.919	-0.940	9.068	0.656	0.656	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.042	-0.014	4.929	0.043	0.126	-0.001	-0.009	-0.072	0.000
20	A	20	GLU	-1	-0.889	-0.952	5.211	0.912	0.912	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.086	-0.042	2.279	-6.641	-4.856	3.500	-1.887	-3.398	-0.017
22	A	22	PHE	0	0.049	0.013	2.873	-0.734	1.716	0.593	-1.475	-1.568	-0.014
23	A	23	GLN	0	-0.023	-0.026	3.179	-1.809	-1.233	2.784	-0.829	-2.531	0.000
24	A	24	GLY	0	0.060	0.036	4.608	-0.508	-0.503	0.002	0.057	-0.064	0.000
25	A	25	CYS	0	-0.073	-0.017	6.579	-0.334	-0.334	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.897	0.946	9.276	-0.407	-0.407	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.004	-0.007	9.240	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.031	0.018	14.834	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.046	0.019	18.519	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.062	-0.009	16.523	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.017	0.005	18.489	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.091	0.027	12.141	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.014	-0.027	17.310	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.097	-0.055	20.645	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.040	0.009	15.200	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.892	-0.959	16.272	0.253	0.253	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.014	-0.028	12.617	0.068	0.068	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.008	0.019	13.048	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.928	-0.958	11.810	0.102	0.102	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.065	0.000	8.976	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.901	0.955	4.579	0.074	0.142	-0.001	-0.002	-0.064	0.000
42	A	42	PHE	0	0.026	0.001	5.570	0.367	0.367	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.024	-0.018	4.950	-0.331	-0.331	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.783	-0.874	7.019	1.048	1.048	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.050	-0.014	7.876	0.166	0.166	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.037	-0.018	10.548	-0.144	-0.144	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.022	-0.003	11.570	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.017	0.003	16.117	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.880	-0.947	19.128	0.228	0.228	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.870	0.930	20.859	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.955	-0.974	23.764	0.124	0.124	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.048	-0.034	23.871	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.974	-0.978	24.954	0.115	0.115	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.016	0.015	22.609	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.028	0.012	21.122	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.049	-0.005	17.667	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.026	20.081	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.048	0.006	15.817	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.028	-0.030	19.850	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.031	-0.030	22.497	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.070	0.000	17.913	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.824	-0.900	18.241	0.138	0.138	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	-0.016	15.460	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.816	0.895	16.533	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.894	-0.952	14.801	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.014	0.030	12.044	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.069	-0.070	9.248	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.001	-0.005	9.442	0.078	0.078	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.016	-0.016	8.790	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.823	0.890	9.676	-0.171	-0.171	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.041	-0.010	10.709	0.109	0.109	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.841	-0.920	13.173	0.187	0.187	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.011	-0.007	14.712	0.025	0.025	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.031	-0.030	17.783	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.066	-0.038	21.347	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.002	0.025	19.249	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.796	-0.876	21.296	0.140	0.140	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.015	0.014	19.499	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.014	-0.017	22.207	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.846	0.911	25.198	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.003	0.020	21.005	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.025	-0.021	21.853	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	83	CYS	0	0.019	0.016	19.682	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.001	0.004	20.428	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.071	0.017	18.941	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.062	-0.007	15.021	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.827	-0.880	12.220	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.031	-0.018	13.808	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.831	0.878	13.534	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.897	-0.951	14.360	0.113	0.113	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.054	-0.004	14.694	0.049	0.049	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.006	0.019	16.670	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.037	0.012	18.678	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.017	0.015	20.787	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.026	0.005	24.145	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.036	0.011	19.414	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.005	-0.004	23.527	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.076	0.025	19.666	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.037	0.019	25.318	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.912	0.923	28.004	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.004	0.028	23.983	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.033	-0.010	25.120	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.066	0.025	21.095	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.023	0.006	24.777	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.050	-0.011	26.922	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.019	-0.014	28.565	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.003	0.021	32.110	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.025	-0.024	34.649	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.054	0.012	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	MLY	1	0.895	0.943	38.101	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.043	-0.023	35.718	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.081	-0.068	31.646	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.019	0.020	24.925	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.040	0.008	26.890	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.829	-0.914	20.384	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.019	0.007	20.388	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.762	0.871	17.251	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.016	0.014	17.674	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.026	0.037	18.275	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.031	18.598	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.048	-0.021	17.795	0.032	0.032	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.044	-0.041	20.522	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.044	0.011	20.537	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.011	-0.017	24.657	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.055	-0.047	27.098	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.011	0.037	25.411	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.032	-0.030	27.047	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.046	0.008	23.350	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.909	-0.940	28.757	0.065	0.065	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.043	-0.023	31.632	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.094	-0.025	27.876	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.013	-0.004	29.677	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.009	-0.016	24.458	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.741	-0.803	28.053	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.062	-0.035	28.640	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.059	-0.013	24.229	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.792	-0.877	20.058	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.043	-0.029	22.264	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.056	0.040	23.772	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.016	-0.006	23.167	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.048	-0.020	21.980	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.905	0.971	24.586	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.032	-0.007	25.819	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.012	0.009	28.885	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.014	-0.001	30.812	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.034	0.000	29.114	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.064	-0.030	30.901	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.045	-0.001	29.572	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.011	0.019	32.901	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.017	-0.007	35.277	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.042	0.004	31.420	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.094	-0.116	32.333	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.041	0.015	28.672	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.034	0.017	31.380	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.017	-0.006	32.195	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.036	-0.002	27.945	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.837	-0.891	26.556	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.000	-0.016	26.882	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.034	0.005	28.242	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.008	-0.017	27.612	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.044	-0.051	28.049	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.903	-0.955	28.619	0.060	0.060	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.022	-0.032	30.126	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.012	0.004	32.490	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.095	-0.069	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.031	0.028	32.478	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.873	-0.908	36.691	0.041	0.041	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.017	-0.011	35.350	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.063	-0.035	39.196	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.080	-0.055	38.910	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.018	0.025	33.396	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.047	-0.024	35.856	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.071	0.014	33.948	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.022	0.008	36.169	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.008	-0.011	36.040	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.074	0.003	32.045	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.787	-0.881	30.890	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.013	-0.014	31.767	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.860	0.928	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.022	-0.012	31.570	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.042	0.043	32.211	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.799	-0.884	33.675	0.041	0.041	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.006	-0.017	35.726	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.017	-0.003	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.019	-0.003	40.669	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.017	0.013	38.978	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.782	-0.875	42.567	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.084	0.016	44.183	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.777	0.870	46.412	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.873	0.940	44.486	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.005	0.016	40.593	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.002	-0.002	42.579	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.040	0.011	39.072	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.894	-0.939	41.323	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.002	39.757	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.041	-0.001	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.116	-0.050	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.009	0.001	36.402	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.014	-0.032	36.138	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.927	-0.980	39.352	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.935	-0.966	39.374	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.026	0.013	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.038	-0.018	41.535	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.039	-0.026	44.873	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.075	0.032	43.490	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.015	0.013	41.599	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.029	-0.031	45.510	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.889	-0.943	48.715	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.034	0.010	46.274	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.104	-0.059	48.889	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.042	-0.022	51.496	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.055	-0.017	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.006	0.002	53.580	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.013	0.008	51.018	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.030	-0.010	53.849	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.006	0.006	53.655	-0.001	-0.001	0.000	0.000	0.000	0.000

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