FMO DATABASE

FMODB ID: Z697N

Calculation Name: 1XL3-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 1XL3

Chain ID: A

ChEMBL ID:

UniProt ID: P69968

Base Structure: X-ray

Registration Date: 2023-06-26

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	206
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237822.107947
FMO2-HF: Nuclear repulsion	2156821.926847
FMO2-HF: Total energy	-81000.1811
FMO2-MP2: Total energy	-81239.182363

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:78:ALA)

Summations of interaction energy for fragment #1(A:78:ALA)

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.
-10.182	-4.372	1.28	-3.004	-4.087	0.005

Interaction energy analysis for fragmet #1(A:78:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.003

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	80	VAL	0	0.027	0.012	3.082	-4.383	-1.240	0.442	-1.676	-1.909	0.012
4	A	81	SER	0	0.015	-0.001	2.289	-6.297	-3.952	0.836	-1.272	-1.909	-0.007
5	A	82	ASP	-1	-0.895	-0.931	3.864	-1.111	-0.789	0.002	-0.056	-0.269	0.000
6	A	83	VAL	0	0.004	-0.002	6.407	0.163	0.163	0.000	0.000	0.000	0.000
7	A	84	GLU	-1	-0.845	-0.928	6.677	0.099	0.099	0.000	0.000	0.000	0.000
8	A	85	GLU	-1	-0.990	-0.983	7.950	-0.778	-0.778	0.000	0.000	0.000	0.000
9	A	86	GLN	0	-0.007	-0.010	9.779	0.118	0.118	0.000	0.000	0.000	0.000
10	A	87	VAL	0	0.013	0.000	11.590	0.016	0.016	0.000	0.000	0.000	0.000
11	A	88	ASN	0	0.000	-0.007	11.230	0.038	0.038	0.000	0.000	0.000	0.000
12	A	89	GLN	0	-0.021	0.001	14.102	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	90	TYR	0	-0.001	0.000	16.103	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	91	LEU	0	0.008	-0.012	17.005	0.004	0.004	0.000	0.000	0.000	0.000
15	A	92	SER	0	-0.042	-0.011	18.423	0.007	0.007	0.000	0.000	0.000	0.000
16	A	93	MLY	1	0.859	0.938	19.863	0.059	0.059	0.000	0.000	0.000	0.000
17	A	94	VAL	0	-0.017	0.004	22.235	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	95	PRO	0	-0.027	-0.014	22.594	0.010	0.010	0.000	0.000	0.000	0.000
19	A	96	GLU	-1	-0.855	-0.943	22.732	0.037	0.037	0.000	0.000	0.000	0.000
20	A	97	LEU	0	-0.085	-0.039	18.525	0.019	0.019	0.000	0.000	0.000	0.000
21	A	98	GLU	-1	-0.950	-0.951	22.866	0.008	0.008	0.000	0.000	0.000	0.000
22	A	99	GLN	0	0.022	-0.001	25.528	0.006	0.006	0.000	0.000	0.000	0.000
23	A	100	LYS	1	0.873	0.919	25.245	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	101	GLN	0	0.028	0.017	21.637	0.007	0.007	0.000	0.000	0.000	0.000
25	A	102	ASN	0	0.018	0.012	22.557	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	103	VAL	0	0.011	0.005	18.138	0.006	0.006	0.000	0.000	0.000	0.000
27	A	104	SER	0	0.043	0.013	20.770	0.010	0.010	0.000	0.000	0.000	0.000
28	A	105	GLU	-1	-0.891	-0.949	23.663	0.105	0.105	0.000	0.000	0.000	0.000
29	A	106	LEU	0	0.017	-0.001	19.764	0.001	0.001	0.000	0.000	0.000	0.000
30	A	107	LEU	0	0.017	0.027	19.864	0.007	0.007	0.000	0.000	0.000	0.000
31	A	108	SER	0	-0.006	0.004	22.551	0.002	0.002	0.000	0.000	0.000	0.000
32	A	109	LEU	0	-0.018	0.004	25.330	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	110	LEU	0	0.008	0.010	19.664	0.004	0.004	0.000	0.000	0.000	0.000
34	A	111	SER	0	-0.057	-0.040	23.711	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	112	ASN	0	-0.086	-0.038	24.880	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	113	SER	0	-0.048	-0.026	26.755	0.011	0.011	0.000	0.000	0.000	0.000
37	A	114	PRO	0	0.085	0.037	23.977	0.011	0.011	0.000	0.000	0.000	0.000
38	A	115	ASN	0	-0.066	-0.038	23.703	0.017	0.017	0.000	0.000	0.000	0.000
39	A	116	ILE	0	0.003	0.021	21.198	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	117	SER	0	0.011	-0.004	21.351	0.017	0.017	0.000	0.000	0.000	0.000
41	A	118	LEU	0	0.039	-0.002	14.698	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	119	SER	0	-0.018	-0.021	18.615	0.015	0.015	0.000	0.000	0.000	0.000
43	A	120	GLN	0	0.113	0.068	20.924	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	121	LEU	0	-0.008	0.012	15.994	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	122	MLY	1	0.975	0.970	15.729	-0.447	-0.447	0.000	0.000	0.000	0.000
46	A	123	ALA	0	0.067	0.044	19.168	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	124	TYR	0	-0.034	-0.018	21.737	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	125	LEU	0	-0.031	-0.037	16.691	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	126	GLU	-1	-0.927	-0.951	20.852	0.224	0.224	0.000	0.000	0.000	0.000
50	A	127	GLY	0	-0.040	-0.005	22.487	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	128	MLY	1	0.836	0.915	22.501	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	129	SER	0	-0.010	-0.010	20.899	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	130	GLU	-1	-0.823	-0.910	21.982	0.146	0.146	0.000	0.000	0.000	0.000
54	A	131	GLU	-1	-0.747	-0.805	19.418	0.189	0.189	0.000	0.000	0.000	0.000
55	A	132	PRO	0	0.034	0.010	16.896	0.021	0.021	0.000	0.000	0.000	0.000
56	A	133	SER	0	-0.017	-0.043	15.086	0.050	0.050	0.000	0.000	0.000	0.000
57	A	134	GLU	-1	-0.846	-0.938	15.424	0.157	0.157	0.000	0.000	0.000	0.000
58	A	135	GLN	0	-0.064	-0.034	16.771	0.047	0.047	0.000	0.000	0.000	0.000
59	A	136	PHE	0	0.031	-0.005	7.507	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	137	MLY	1	0.945	0.974	12.375	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	138	MET	0	-0.042	-0.016	14.182	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	139	LEU	0	-0.002	0.006	11.996	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	140	CYS	0	-0.002	0.011	9.666	0.057	0.057	0.000	0.000	0.000	0.000
64	A	141	GLY	0	0.007	0.012	11.338	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	142	LEU	0	-0.050	-0.046	14.856	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	143	ARG	1	0.811	0.918	6.748	-0.489	-0.489	0.000	0.000	0.000	0.000
67	A	144	ASP	-1	-0.863	-0.934	11.533	0.019	0.019	0.000	0.000	0.000	0.000
68	A	145	ALA	0	-0.046	-0.019	13.785	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	146	LEU	0	-0.014	-0.011	13.700	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	147	MLY	1	0.903	0.952	12.158	0.080	0.080	0.000	0.000	0.000	0.000
71	A	148	GLY	0	-0.041	-0.020	16.002	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	149	ARG	1	0.931	0.974	19.256	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	150	PRO	0	0.019	0.008	17.338	0.019	0.019	0.000	0.000	0.000	0.000
74	A	151	GLU	-1	-0.939	-0.971	19.745	0.063	0.063	0.000	0.000	0.000	0.000
75	A	152	LEU	0	-0.025	-0.020	21.174	0.005	0.005	0.000	0.000	0.000	0.000
76	A	153	ALA	0	-0.012	0.034	19.855	0.012	0.012	0.000	0.000	0.000	0.000
77	A	154	HIS	0	0.012	-0.037	14.256	0.034	0.034	0.000	0.000	0.000	0.000
78	A	155	LEU	0	0.046	0.013	16.497	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	156	SER	0	0.038	0.022	13.150	0.013	0.013	0.000	0.000	0.000	0.000
80	A	157	HIS	0	-0.022	0.001	12.357	0.090	0.090	0.000	0.000	0.000	0.000
81	A	158	LEU	0	-0.023	-0.002	12.270	0.101	0.101	0.000	0.000	0.000	0.000
82	A	159	VAL	0	0.018	0.009	11.312	0.077	0.077	0.000	0.000	0.000	0.000
83	A	160	GLU	-1	-0.857	-0.936	7.580	1.020	1.020	0.000	0.000	0.000	0.000
84	A	161	GLN	0	-0.034	-0.019	8.457	0.302	0.302	0.000	0.000	0.000	0.000
85	A	162	ALA	0	-0.056	-0.029	10.871	0.057	0.057	0.000	0.000	0.000	0.000
86	A	163	LEU	0	0.032	0.016	7.442	0.009	0.009	0.000	0.000	0.000	0.000
87	A	164	VAL	0	0.012	0.008	5.051	0.340	0.340	0.000	0.000	0.000	0.000
88	A	165	SER	0	-0.060	-0.015	7.563	-0.278	-0.278	0.000	0.000	0.000	0.000
89	A	166	MET	0	0.006	0.004	10.872	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	167	ALA	0	-0.021	-0.011	6.932	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	168	GLU	-1	-0.995	-1.002	7.147	0.820	0.820	0.000	0.000	0.000	0.000
92	A	169	GLU	-1	-0.942	-0.971	9.442	0.309	0.309	0.000	0.000	0.000	0.000
93	A	170	GLN	0	-0.036	-0.025	12.442	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	171	GLY	0	0.051	0.031	11.482	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	172	GLU	-1	-0.896	-0.958	12.139	0.036	0.036	0.000	0.000	0.000	0.000
96	A	173	THR	0	0.044	0.003	15.268	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	174	ILE	0	-0.042	0.008	12.130	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	175	VAL	0	0.028	0.007	12.501	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	176	LEU	0	-0.022	-0.012	15.077	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	177	GLY	0	0.029	0.021	18.259	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	178	ALA	0	-0.015	0.005	15.922	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	179	ARG	1	0.780	0.872	17.940	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	180	ILE	0	-0.021	0.008	19.736	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	181	THR	0	0.009	0.003	20.972	0.003	0.003	0.000	0.000	0.000	0.000
105	A	182	PRO	0	0.006	0.000	21.909	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	183	GLU	-1	-0.868	-0.935	24.919	0.002	0.002	0.000	0.000	0.000	0.000
107	A	184	ALA	0	0.012	0.003	26.187	0.000	0.000	0.000	0.000	0.000	0.000
108	A	185	TYR	0	-0.006	0.006	26.652	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	186	ARG	1	0.896	0.969	28.503	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	187	GLU	-1	-0.803	-0.883	31.134	0.025	0.025	0.000	0.000	0.000	0.000
111	A	188	SER	0	-0.063	-0.062	30.903	0.002	0.002	0.000	0.000	0.000	0.000
112	A	189	GLN	0	-0.034	-0.016	32.058	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	190	SER	0	-0.033	-0.025	34.682	0.000	0.000	0.000	0.000	0.000	0.000
114	A	191	GLY	0	-0.024	0.008	36.785	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	192	VAL	0	-0.055	-0.028	37.815	0.003	0.003	0.000	0.000	0.000	0.000
116	A	193	ASN	0	-0.010	-0.005	34.473	0.004	0.004	0.000	0.000	0.000	0.000
117	A	194	PRO	0	0.023	0.006	32.456	0.000	0.000	0.000	0.000	0.000	0.000
118	A	195	LEU	0	0.071	0.026	25.730	0.000	0.000	0.000	0.000	0.000	0.000
119	A	196	GLN	0	0.035	0.021	23.364	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	197	PRO	0	0.067	0.027	27.276	0.004	0.004	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.009	0.022	28.826	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	199	ARG	1	0.798	0.879	22.042	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	200	ASP	-1	-0.866	-0.940	25.000	0.126	0.126	0.000	0.000	0.000	0.000
124	A	201	THR	0	-0.052	-0.035	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	202	TYR	0	-0.085	-0.096	22.176	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	203	ARG	1	0.805	0.881	19.549	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	204	ASP	-1	-0.790	-0.893	24.006	0.101	0.101	0.000	0.000	0.000	0.000
128	A	205	ALA	0	-0.068	-0.037	26.443	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	206	VAL	0	-0.033	-0.014	22.149	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	207	MET	0	-0.036	-0.013	18.646	0.002	0.002	0.000	0.000	0.000	0.000
131	A	208	GLY	0	-0.053	-0.021	23.372	0.005	0.005	0.000	0.000	0.000	0.000
132	A	209	TYR	0	-0.087	-0.093	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	210	GLN	0	-0.006	-0.020	29.461	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	211	GLY	0	-0.014	0.009	32.490	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	212	ILE	0	0.043	0.012	35.424	0.003	0.003	0.000	0.000	0.000	0.000
136	A	213	TYR	0	-0.003	-0.004	37.724	0.000	0.000	0.000	0.000	0.000	0.000
137	A	214	ALA	0	0.039	0.042	34.235	0.001	0.001	0.000	0.000	0.000	0.000
138	A	215	ILE	0	0.057	0.031	32.183	0.002	0.002	0.000	0.000	0.000	0.000
139	A	216	TRP	0	0.013	0.004	35.028	0.001	0.001	0.000	0.000	0.000	0.000
140	A	217	SER	0	-0.035	-0.042	37.601	0.000	0.000	0.000	0.000	0.000	0.000
141	A	218	ASP	-1	-0.890	-0.957	32.421	0.069	0.069	0.000	0.000	0.000	0.000
142	A	219	LEU	0	-0.047	-0.022	34.496	0.002	0.002	0.000	0.000	0.000	0.000
143	A	220	GLN	0	-0.009	-0.009	36.296	0.001	0.001	0.000	0.000	0.000	0.000
144	A	221	MLY	1	0.896	0.956	30.606	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.785	0.889	28.817	-0.081	-0.081	0.000	0.000	0.000	0.000
146	A	223	PHE	0	-0.016	0.002	32.040	0.002	0.002	0.000	0.000	0.000	0.000
147	A	224	PRO	0	-0.007	0.008	37.545	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	225	ASN	0	-0.061	-0.037	40.443	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	226	GLY	0	0.049	0.025	38.817	0.000	0.000	0.000	0.000	0.000	0.000
150	A	227	ASP	-1	-0.912	-0.969	38.979	0.020	0.020	0.000	0.000	0.000	0.000
151	A	228	ILE	0	0.059	0.009	38.343	0.000	0.000	0.000	0.000	0.000	0.000
152	A	229	ASP	-1	-0.915	-0.955	38.420	0.018	0.018	0.000	0.000	0.000	0.000
153	A	230	SER	0	-0.078	-0.037	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	231	VAL	0	0.040	0.025	33.159	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	232	ILE	0	-0.005	-0.009	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	233	LEU	0	-0.027	-0.006	35.219	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	234	PHE	0	-0.009	-0.012	27.631	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	235	LEU	0	0.026	0.010	29.508	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	236	GLN	0	-0.022	-0.010	30.881	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	237	MLY	1	0.914	0.964	31.879	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	238	ALA	0	0.011	0.015	26.889	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	239	LEU	0	0.046	0.015	27.272	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	240	SER	0	-0.039	-0.028	28.712	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	241	ALA	0	-0.024	-0.006	26.868	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	242	ASP	-1	-0.738	-0.822	24.240	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	243	LEU	0	-0.039	-0.025	25.204	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	244	GLN	0	-0.064	-0.036	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	245	SER	0	-0.045	-0.019	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	246	GLN	0	-0.031	0.013	21.519	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	247	GLN	0	0.008	-0.029	23.731	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	248	SER	0	0.060	0.043	23.386	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	249	GLY	0	-0.009	-0.024	25.714	0.002	0.002	0.000	0.000	0.000	0.000
173	A	250	SER	0	0.030	0.020	26.073	0.005	0.005	0.000	0.000	0.000	0.000
174	A	251	GLY	0	0.043	0.031	24.308	0.006	0.006	0.000	0.000	0.000	0.000
175	A	252	ARG	1	0.934	0.978	25.256	0.040	0.040	0.000	0.000	0.000	0.000
176	A	253	GLU	-1	-0.947	-0.978	27.902	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	254	MLY	1	0.960	0.963	24.603	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	255	LEU	0	0.053	0.027	25.078	0.004	0.004	0.000	0.000	0.000	0.000
179	A	256	GLY	0	0.015	0.010	29.090	0.002	0.002	0.000	0.000	0.000	0.000
180	A	257	ILE	0	-0.018	-0.006	32.312	0.001	0.001	0.000	0.000	0.000	0.000
181	A	258	VAL	0	0.022	0.030	29.703	0.002	0.002	0.000	0.000	0.000	0.000
182	A	259	ILE	0	-0.002	-0.002	30.983	0.001	0.001	0.000	0.000	0.000	0.000
183	A	260	SER	0	-0.007	-0.008	34.337	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	261	ASP	-1	-0.851	-0.865	35.754	0.021	0.021	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.012	-0.015	33.050	0.001	0.001	0.000	0.000	0.000	0.000
186	A	263	GLN	0	-0.030	-0.018	37.409	0.000	0.000	0.000	0.000	0.000	0.000
187	A	264	MLY	1	0.997	0.992	40.137	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	265	LEU	0	-0.043	-0.007	38.093	0.000	0.000	0.000	0.000	0.000	0.000
189	A	266	MLY	1	0.961	0.986	41.313	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	267	GLU	-1	-0.950	-0.983	42.968	0.005	0.005	0.000	0.000	0.000	0.000
191	A	268	PHE	0	-0.039	-0.023	44.356	0.000	0.000	0.000	0.000	0.000	0.000
192	A	269	GLY	0	0.026	0.017	45.681	0.001	0.001	0.000	0.000	0.000	0.000
193	A	270	SER	0	-0.074	-0.025	46.964	0.000	0.000	0.000	0.000	0.000	0.000
194	A	271	VAL	0	0.005	0.003	49.892	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	272	SER	0	-0.026	-0.011	48.765	0.001	0.001	0.000	0.000	0.000	0.000
196	A	273	ASP	-1	-0.859	-0.935	50.704	0.016	0.016	0.000	0.000	0.000	0.000
197	A	274	GLN	0	-0.007	-0.013	54.217	0.000	0.000	0.000	0.000	0.000	0.000
198	A	275	VAL	0	-0.025	-0.006	50.582	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	MLY	1	0.977	1.003	52.913	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	277	GLY	0	-0.010	-0.015	54.316	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	PHE	0	-0.001	-0.004	56.206	0.000	0.000	0.000	0.000	0.000	0.000
202	A	279	TRP	0	0.009	-0.007	52.340	0.000	0.000	0.000	0.000	0.000	0.000
203	A	280	GLN	0	-0.016	0.006	55.826	0.001	0.001	0.000	0.000	0.000	0.000
204	A	281	PHE	0	-0.071	-0.016	58.145	0.000	0.000	0.000	0.000	0.000	0.000
205	A	282	PHE	0	-0.025	-0.021	58.569	0.000	0.000	0.000	0.000	0.000	0.000
206	A	283	SER	0	-0.071	-0.026	56.054	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:78:ALA)