FMO DATABASE

FMODB ID: MVZ2Z

Calculation Name: 2VJ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 2VJ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q04640

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	292
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4050337.490344
FMO2-HF: Nuclear repulsion	3932107.637315
FMO2-HF: Total energy	-118229.853028
FMO2-MP2: Total energy	-118577.406225

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:64:SER)

Summations of interaction energy for fragment #1(A:64:SER)

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.
7.972	-26.138	23.099	17.097	-6.088	0.028

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.056

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	66	LEU	0	-0.024	-0.025	2.474	17.904	-2.938	0.193	21.994	-1.345	-0.005
4	A	67	VAL	0	0.015	0.020	3.831	-1.438	-0.953	0.003	-0.160	-0.329	0.001
5	A	68	PRO	0	-0.003	0.009	3.832	-1.128	-0.890	0.000	-0.080	-0.159	0.000
6	A	69	ARG	1	0.842	0.923	1.730	-8.664	-22.655	22.903	-4.657	-4.255	0.032
7	A	70	GLY	0	0.112	0.029	6.225	-0.414	-0.414	0.000	0.000	0.000	0.000
8	A	71	SER	0	-0.028	-0.038	9.055	0.044	0.044	0.000	0.000	0.000	0.000
9	A	72	HIS	0	-0.106	-0.025	11.617	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	73	MET	0	0.015	0.023	15.398	0.037	0.037	0.000	0.000	0.000	0.000
11	A	74	SER	0	-0.044	-0.017	17.048	0.000	0.000	0.000	0.000	0.000	0.000
12	A	75	GLN	0	0.090	0.029	18.902	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	76	GLU	-1	-0.851	-0.933	20.532	0.064	0.064	0.000	0.000	0.000	0.000
14	A	77	ARG	1	0.814	0.895	14.551	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	78	ILE	0	-0.022	0.003	20.712	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	79	LEU	0	-0.117	-0.075	22.886	0.006	0.006	0.000	0.000	0.000	0.000
17	A	80	ASP	-1	-0.917	-0.950	26.162	0.002	0.002	0.000	0.000	0.000	0.000
18	A	81	GLY	0	0.031	0.014	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	82	GLU	-1	-0.875	-0.939	31.267	0.033	0.033	0.000	0.000	0.000	0.000
20	A	83	GLU	-1	-0.966	-0.990	28.270	0.049	0.049	0.000	0.000	0.000	0.000
21	A	84	ASP	-1	-0.915	-0.966	30.590	0.023	0.023	0.000	0.000	0.000	0.000
22	A	85	GLU	-1	-0.908	-0.958	33.572	0.009	0.009	0.000	0.000	0.000	0.000
23	A	86	ILE	0	-0.053	-0.029	27.124	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	87	ASN	0	0.014	-0.018	29.632	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	88	HIS	0	-0.004	0.016	30.830	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	89	MLY	1	0.840	0.930	31.139	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	90	ILE	0	0.010	-0.001	26.238	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	91	PHE	0	0.039	0.008	29.564	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	92	ASP	-1	-0.899	-0.945	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	93	LEU	0	-0.088	-0.057	28.936	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	94	MLY	1	0.905	0.982	25.745	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	95	ARG	1	0.939	0.957	31.157	0.000	0.000	0.000	0.000	0.000	0.000
33	A	96	THR	0	-0.119	-0.055	33.788	0.000	0.000	0.000	0.000	0.000	0.000
34	A	97	LEU	0	-0.045	-0.016	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	98	MLY	1	0.918	0.989	24.580	0.027	0.027	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.854	-0.913	31.374	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	100	ASN	0	-0.113	-0.092	33.565	0.001	0.001	0.000	0.000	0.000	0.000
38	A	101	LEU	0	0.028	0.021	34.143	0.000	0.000	0.000	0.000	0.000	0.000
39	A	102	PRO	0	-0.089	-0.022	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	103	LEU	0	0.038	0.033	34.328	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	104	ASP	-1	-0.830	-0.941	30.880	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	105	ARG	1	0.881	0.950	32.189	0.043	0.043	0.000	0.000	0.000	0.000
43	A	106	ASP	-1	-0.892	-0.950	35.392	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	107	PHE	0	-0.035	-0.004	29.049	0.003	0.003	0.000	0.000	0.000	0.000
45	A	108	ILE	0	0.021	-0.004	29.907	0.001	0.001	0.000	0.000	0.000	0.000
46	A	109	ASP	-1	-0.870	-0.942	32.002	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	110	ARG	1	0.861	0.941	33.992	0.013	0.013	0.000	0.000	0.000	0.000
48	A	111	LEU	0	0.016	0.016	26.630	0.003	0.003	0.000	0.000	0.000	0.000
49	A	112	MLY	1	0.929	0.958	28.344	0.050	0.050	0.000	0.000	0.000	0.000
50	A	113	ARG	1	0.924	0.968	31.560	0.017	0.017	0.000	0.000	0.000	0.000
51	A	114	TYR	0	-0.052	-0.010	31.738	0.002	0.002	0.000	0.000	0.000	0.000
52	A	115	PHE	0	0.088	0.060	27.907	0.003	0.003	0.000	0.000	0.000	0.000
53	A	116	MLY	1	1.058	1.042	29.441	0.015	0.015	0.000	0.000	0.000	0.000
54	A	117	ASP	-1	-0.843	-0.895	24.795	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	118	PRO	0	0.078	0.025	23.726	0.002	0.002	0.000	0.000	0.000	0.000
56	A	119	SER	0	0.007	-0.002	20.022	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	120	ASP	-1	-0.731	-0.857	21.549	0.010	0.010	0.000	0.000	0.000	0.000
58	A	121	GLN	0	-0.078	-0.054	24.160	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	122	VAL	0	0.001	-0.006	18.547	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	123	LEU	0	-0.065	-0.029	17.894	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	124	ALA	0	0.046	0.027	20.865	0.004	0.004	0.000	0.000	0.000	0.000
62	A	125	LEU	0	0.012	-0.004	22.625	0.002	0.002	0.000	0.000	0.000	0.000
63	A	126	ARG	1	0.933	0.964	15.262	0.078	0.078	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.869	-0.927	20.119	0.024	0.024	0.000	0.000	0.000	0.000
65	A	128	LEU	0	-0.007	-0.005	22.152	0.001	0.001	0.000	0.000	0.000	0.000
66	A	129	LEU	0	-0.078	-0.034	19.542	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	130	ASN	0	-0.056	-0.023	19.386	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	131	GLU	-1	-0.863	-0.928	22.069	0.009	0.009	0.000	0.000	0.000	0.000
69	A	132	MLY	1	0.900	0.928	19.999	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	133	ASP	-1	-0.910	-0.892	26.222	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	134	LEU	0	-0.047	-0.066	22.719	0.003	0.003	0.000	0.000	0.000	0.000
72	A	135	THR	0	-0.037	-0.011	26.383	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.083	-0.007	27.569	0.002	0.002	0.000	0.000	0.000	0.000
74	A	137	GLU	-1	-0.900	-0.927	27.277	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	138	GLN	0	0.007	-0.017	28.223	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	139	VAL	0	-0.001	0.005	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	140	GLU	-1	-0.916	-0.952	23.826	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	141	LEU	0	0.023	0.000	25.206	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	142	LEU	0	0.034	0.017	23.721	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	143	THR	0	-0.077	-0.053	19.962	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	144	MLY	1	0.964	0.984	21.781	0.058	0.058	0.000	0.000	0.000	0.000
82	A	145	ILE	0	0.016	0.011	24.345	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	146	ILE	0	-0.027	-0.009	18.794	0.000	0.000	0.000	0.000	0.000	0.000
84	A	147	ASN	0	-0.010	-0.016	19.856	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	148	GLU	-1	-0.966	-0.977	21.756	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	149	ILE	0	-0.076	-0.024	23.242	0.003	0.003	0.000	0.000	0.000	0.000
87	A	150	ILE	0	-0.016	-0.010	17.279	0.002	0.002	0.000	0.000	0.000	0.000
88	A	151	SER	0	0.012	0.014	21.113	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	152	GLY	0	0.004	0.012	21.633	0.013	0.013	0.000	0.000	0.000	0.000
90	A	153	SER	0	-0.054	-0.030	21.898	0.011	0.011	0.000	0.000	0.000	0.000
91	A	154	GLU	-1	-0.886	-0.954	16.513	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	155	MLY	1	0.909	0.982	17.319	0.149	0.149	0.000	0.000	0.000	0.000
93	A	156	SER	0	0.076	0.006	18.295	0.025	0.025	0.000	0.000	0.000	0.000
94	A	157	VAL	0	-0.015	0.010	17.954	0.020	0.020	0.000	0.000	0.000	0.000
95	A	158	ASN	0	0.025	0.000	13.918	0.033	0.033	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.026	0.027	15.403	0.036	0.036	0.000	0.000	0.000	0.000
97	A	160	GLY	0	-0.029	-0.015	17.448	0.024	0.024	0.000	0.000	0.000	0.000
98	A	161	ILE	0	-0.016	-0.012	14.993	0.014	0.014	0.000	0.000	0.000	0.000
99	A	162	ASN	0	-0.037	-0.043	12.116	0.027	0.027	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.031	-0.003	14.948	0.038	0.038	0.000	0.000	0.000	0.000
101	A	164	ALA	0	0.036	0.023	18.029	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	165	ILE	0	0.025	0.001	18.023	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	166	GLN	0	0.058	0.032	17.652	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	167	ALA	0	0.027	0.012	20.786	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	168	MLY	1	0.944	0.982	23.015	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	169	LEU	0	-0.051	-0.025	20.899	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	170	PHE	0	-0.017	-0.024	22.096	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	171	GLY	0	0.039	0.037	26.345	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	172	ASN	0	-0.007	-0.006	28.134	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	173	MLY	1	0.935	0.960	27.722	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	174	MET	0	-0.055	-0.032	27.594	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	175	MLY	1	0.858	0.953	32.056	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	176	LEU	0	0.009	0.001	30.670	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	177	GLU	-1	-0.845	-0.918	30.681	0.029	0.029	0.000	0.000	0.000	0.000
115	A	178	PRO	0	0.036	0.007	25.957	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	179	GLN	0	0.054	0.016	26.436	0.000	0.000	0.000	0.000	0.000	0.000
117	A	180	LEU	0	0.002	-0.001	27.683	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	181	LEU	0	-0.028	-0.006	25.370	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.860	0.926	22.389	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	183	ALA	0	-0.047	-0.025	23.893	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	184	CYS	0	-0.034	0.002	26.175	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	185	TYR	0	-0.014	-0.047	15.913	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	186	ARG	1	0.759	0.837	21.712	0.012	0.012	0.000	0.000	0.000	0.000
124	A	187	GLY	0	0.039	0.014	22.914	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	188	PHE	0	-0.006	-0.006	20.652	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	189	ILE	0	-0.005	-0.017	18.123	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	190	MET	0	-0.087	-0.045	21.126	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	191	GLY	0	0.014	0.033	23.455	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	192	ASN	0	-0.044	-0.037	25.912	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	193	ILE	0	0.015	0.034	28.514	0.000	0.000	0.000	0.000	0.000	0.000
131	A	194	SER	0	-0.010	-0.009	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	195	THR	0	0.026	-0.002	28.100	0.002	0.002	0.000	0.000	0.000	0.000
133	A	196	THR	0	0.040	0.010	29.797	0.004	0.004	0.000	0.000	0.000	0.000
134	A	197	ASP	-1	-0.826	-0.899	32.985	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	198	GLN	0	-0.044	-0.029	27.321	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	199	TYR	0	-0.057	-0.063	30.319	0.006	0.006	0.000	0.000	0.000	0.000
137	A	200	ILE	0	0.024	0.003	32.141	0.004	0.004	0.000	0.000	0.000	0.000
138	A	201	GLU	-1	-0.934	-0.963	30.902	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	202	TRP	0	-0.022	-0.018	25.420	0.004	0.004	0.000	0.000	0.000	0.000
140	A	203	LEU	0	-0.017	-0.002	32.520	0.003	0.003	0.000	0.000	0.000	0.000
141	A	204	GLY	0	0.015	0.021	35.671	0.002	0.002	0.000	0.000	0.000	0.000
142	A	205	ASN	0	-0.055	-0.040	32.487	0.001	0.001	0.000	0.000	0.000	0.000
143	A	206	PHE	0	-0.050	-0.046	29.828	0.003	0.003	0.000	0.000	0.000	0.000
144	A	207	GLY	0	0.064	0.052	34.733	0.003	0.003	0.000	0.000	0.000	0.000
145	A	208	PHE	0	0.045	0.005	36.001	0.002	0.002	0.000	0.000	0.000	0.000
146	A	209	ASN	0	-0.043	-0.026	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	210	HIS	0	0.014	0.009	32.467	0.004	0.004	0.000	0.000	0.000	0.000
148	A	211	ARG	1	0.844	0.910	31.702	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	212	HIS	0	0.031	0.010	30.495	0.000	0.000	0.000	0.000	0.000	0.000
150	A	213	THR	0	-0.014	-0.028	28.473	0.004	0.004	0.000	0.000	0.000	0.000
151	A	214	ILE	0	0.042	0.032	27.101	0.008	0.008	0.000	0.000	0.000	0.000
152	A	215	VAL	0	0.033	0.016	24.745	0.002	0.002	0.000	0.000	0.000	0.000
153	A	216	ASN	0	-0.014	0.010	23.650	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	217	PHE	0	0.023	0.013	22.296	0.014	0.014	0.000	0.000	0.000	0.000
155	A	218	VAL	0	0.018	0.020	21.120	0.012	0.012	0.000	0.000	0.000	0.000
156	A	219	GLU	-1	-0.851	-0.938	19.025	0.057	0.057	0.000	0.000	0.000	0.000
157	A	220	GLN	0	-0.019	-0.015	17.583	0.013	0.013	0.000	0.000	0.000	0.000
158	A	221	SER	0	-0.014	-0.017	16.779	0.041	0.041	0.000	0.000	0.000	0.000
159	A	222	LEU	0	-0.021	-0.002	14.480	0.021	0.021	0.000	0.000	0.000	0.000
160	A	223	ILE	0	-0.031	-0.012	13.018	0.018	0.018	0.000	0.000	0.000	0.000
161	A	224	VAL	0	0.029	0.010	11.765	0.088	0.088	0.000	0.000	0.000	0.000
162	A	225	ASP	-1	-0.746	-0.812	11.099	0.152	0.152	0.000	0.000	0.000	0.000
163	A	226	MET	0	-0.075	-0.042	9.272	0.005	0.005	0.000	0.000	0.000	0.000
164	A	227	ASP	-1	-0.911	-0.926	7.141	1.180	1.180	0.000	0.000	0.000	0.000
165	A	228	SER	0	-0.079	-0.053	6.905	0.446	0.446	0.000	0.000	0.000	0.000
166	A	229	GLU	-1	-0.912	-0.980	5.522	-0.168	-0.168	0.000	0.000	0.000	0.000
167	A	230	MLY	1	0.873	0.946	6.582	0.018	0.018	0.000	0.000	0.000	0.000
168	A	231	PRO	0	0.021	0.027	7.837	0.019	0.019	0.000	0.000	0.000	0.000
169	A	232	SER	0	-0.085	-0.055	10.860	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	233	CYS	0	-0.030	-0.010	12.775	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	234	ASN	0	0.034	0.027	10.853	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	235	ALA	0	0.046	-0.003	9.374	0.055	0.055	0.000	0.000	0.000	0.000
173	A	236	TYR	0	0.021	0.002	11.024	0.072	0.072	0.000	0.000	0.000	0.000
174	A	237	GLU	-1	-0.867	-0.941	14.551	-0.191	-0.191	0.000	0.000	0.000	0.000
175	A	238	PHE	0	0.058	0.023	9.932	0.043	0.043	0.000	0.000	0.000	0.000
176	A	239	GLY	0	0.019	0.021	14.376	0.032	0.032	0.000	0.000	0.000	0.000
177	A	240	PHE	0	-0.002	0.001	15.963	0.028	0.028	0.000	0.000	0.000	0.000
178	A	241	VAL	0	0.001	0.002	16.865	0.021	0.021	0.000	0.000	0.000	0.000
179	A	242	LEU	0	0.002	-0.002	13.798	0.022	0.022	0.000	0.000	0.000	0.000
180	A	243	SER	0	-0.027	-0.014	18.185	0.014	0.014	0.000	0.000	0.000	0.000
181	A	244	MLY	1	0.878	0.960	21.326	0.063	0.063	0.000	0.000	0.000	0.000
182	A	245	LEU	0	0.001	0.010	19.194	0.009	0.009	0.000	0.000	0.000	0.000
183	A	246	ILE	0	0.015	0.001	21.648	0.011	0.011	0.000	0.000	0.000	0.000
184	A	247	ALA	0	0.048	0.027	23.624	0.005	0.005	0.000	0.000	0.000	0.000
185	A	248	ILE	0	0.003	-0.001	25.442	0.005	0.005	0.000	0.000	0.000	0.000
186	A	249	MLY	1	0.810	0.903	21.136	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	250	MET	0	-0.029	0.000	27.118	0.004	0.004	0.000	0.000	0.000	0.000
188	A	251	ILE	0	0.066	0.041	29.673	0.003	0.003	0.000	0.000	0.000	0.000
189	A	252	ARG	1	0.888	0.945	25.909	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	253	THR	0	-0.046	-0.020	30.003	0.004	0.004	0.000	0.000	0.000	0.000
191	A	254	SER	0	0.062	0.026	32.595	0.000	0.000	0.000	0.000	0.000	0.000
192	A	255	ASP	-1	-0.807	-0.842	34.561	0.006	0.006	0.000	0.000	0.000	0.000
193	A	256	VAL	0	-0.030	-0.037	33.606	0.002	0.002	0.000	0.000	0.000	0.000
194	A	257	ILE	0	-0.050	-0.013	36.152	0.001	0.001	0.000	0.000	0.000	0.000
195	A	258	PHE	0	0.024	-0.003	38.595	0.001	0.001	0.000	0.000	0.000	0.000
196	A	259	MET	0	-0.043	-0.023	39.389	0.001	0.001	0.000	0.000	0.000	0.000
197	A	260	MLY	1	0.952	0.981	36.908	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	261	MLY	1	0.816	0.904	42.684	0.001	0.001	0.000	0.000	0.000	0.000
199	A	262	LEU	0	0.012	0.004	43.760	0.000	0.000	0.000	0.000	0.000	0.000
200	A	263	GLU	-1	-0.960	-0.974	45.237	0.011	0.011	0.000	0.000	0.000	0.000
201	A	264	SER	0	-0.109	-0.043	47.029	0.000	0.000	0.000	0.000	0.000	0.000
202	A	265	SER	0	0.015	0.002	48.974	0.000	0.000	0.000	0.000	0.000	0.000
203	A	266	SER	0	-0.065	-0.035	50.138	0.000	0.000	0.000	0.000	0.000	0.000
204	A	267	LEU	0	-0.036	-0.009	49.636	0.000	0.000	0.000	0.000	0.000	0.000
205	A	268	LEU	0	0.017	-0.003	45.278	0.000	0.000	0.000	0.000	0.000	0.000
206	A	269	MLY	1	0.912	0.968	49.854	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	270	ASP	-1	-0.848	-0.876	51.976	0.004	0.004	0.000	0.000	0.000	0.000
208	A	271	GLY	0	-0.013	-0.002	51.556	0.000	0.000	0.000	0.000	0.000	0.000
209	A	272	SER	0	-0.086	-0.085	52.643	0.000	0.000	0.000	0.000	0.000	0.000
210	A	273	LEU	0	0.018	0.014	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	274	SER	0	0.019	0.009	46.051	0.001	0.001	0.000	0.000	0.000	0.000
212	A	275	ALA	0	0.056	0.009	42.997	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	276	GLU	-1	-0.892	-0.951	40.953	0.001	0.001	0.000	0.000	0.000	0.000
214	A	277	GLN	0	0.004	-0.008	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	278	LEU	0	0.029	0.012	44.790	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	279	LEU	0	-0.037	-0.019	37.147	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	280	LEU	0	-0.005	-0.012	39.639	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	281	THR	0	0.008	0.016	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	282	LEU	0	-0.024	-0.010	38.750	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	283	LEU	0	-0.029	-0.013	35.568	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	284	TYR	0	0.032	0.007	38.989	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	285	ILE	0	0.008	0.021	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	286	PHE	0	-0.026	-0.017	36.443	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	287	GLN	0	-0.056	-0.023	36.410	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	288	TYR	0	-0.024	-0.029	39.334	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	289	PRO	0	0.066	0.035	41.497	0.002	0.002	0.000	0.000	0.000	0.000
227	A	290	SER	0	0.013	0.015	44.231	0.002	0.002	0.000	0.000	0.000	0.000
228	A	291	GLU	-1	-0.926	-0.952	46.763	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	292	SER	0	-0.027	-0.056	46.458	0.001	0.001	0.000	0.000	0.000	0.000
230	A	293	GLU	-1	-0.922	-0.962	48.033	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	294	GLN	0	0.020	0.014	50.915	0.000	0.000	0.000	0.000	0.000	0.000
232	A	295	ILE	0	-0.044	0.040	44.918	0.001	0.001	0.000	0.000	0.000	0.000
233	A	296	LEU	0	0.016	0.001	47.534	0.001	0.001	0.000	0.000	0.000	0.000
234	A	297	THR	0	-0.060	-0.080	50.564	0.001	0.001	0.000	0.000	0.000	0.000
235	A	298	SER	0	-0.023	-0.015	50.915	0.001	0.001	0.000	0.000	0.000	0.000
236	A	299	VAL	0	0.028	0.020	49.087	0.001	0.001	0.000	0.000	0.000	0.000
237	A	300	ILE	0	-0.019	-0.009	52.344	0.001	0.001	0.000	0.000	0.000	0.000
238	A	301	GLU	-1	-0.960	-0.987	55.470	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	302	VAL	0	-0.049	-0.014	54.615	0.001	0.001	0.000	0.000	0.000	0.000
240	A	303	SER	0	-0.017	-0.012	54.104	0.001	0.001	0.000	0.000	0.000	0.000
241	A	304	ARG	1	0.934	0.973	56.161	0.006	0.006	0.000	0.000	0.000	0.000
242	A	305	ALA	0	-0.054	-0.005	59.541	0.000	0.000	0.000	0.000	0.000	0.000
243	A	306	SER	0	-0.059	-0.041	57.362	0.000	0.000	0.000	0.000	0.000	0.000
244	A	307	HIS	0	-0.062	-0.028	54.956	0.000	0.000	0.000	0.000	0.000	0.000
245	A	308	GLU	-1	-0.900	-0.937	58.045	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	309	ASP	-1	-0.778	-0.914	56.715	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	310	SER	0	-0.036	-0.042	55.051	0.000	0.000	0.000	0.000	0.000	0.000
248	A	311	VAL	0	-0.012	0.005	53.027	0.000	0.000	0.000	0.000	0.000	0.000
249	A	312	VAL	0	0.040	0.023	50.520	0.000	0.000	0.000	0.000	0.000	0.000
250	A	313	TYR	0	0.061	0.019	49.864	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	314	GLN	0	0.021	-0.002	49.471	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	315	THR	0	-0.044	-0.009	46.053	0.000	0.000	0.000	0.000	0.000	0.000
253	A	316	TYR	0	0.049	0.011	44.654	0.000	0.000	0.000	0.000	0.000	0.000
254	A	317	LEU	0	-0.010	0.006	44.618	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	318	SER	0	-0.060	-0.033	44.816	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	319	SER	0	0.070	0.031	41.365	0.000	0.000	0.000	0.000	0.000	0.000
257	A	320	VAL	0	0.004	0.028	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	321	ASN	0	-0.035	-0.027	40.200	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	322	GLU	-1	-0.904	-0.941	39.616	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	323	SER	0	-0.024	-0.032	36.286	0.002	0.002	0.000	0.000	0.000	0.000
261	A	324	PRO	0	-0.048	-0.037	31.586	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	325	HIS	0	-0.020	-0.028	33.760	0.002	0.002	0.000	0.000	0.000	0.000
263	A	326	ASP	-1	-0.920	-0.969	30.269	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	327	ILE	0	-0.048	-0.011	31.813	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	328	PHE	0	0.004	0.013	33.516	0.001	0.001	0.000	0.000	0.000	0.000
266	A	329	MLY	1	0.890	0.945	34.483	0.030	0.030	0.000	0.000	0.000	0.000
267	A	330	SER	0	-0.006	-0.011	34.984	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	331	GLU	-1	-0.783	-0.901	36.675	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	332	SER	0	-0.025	0.006	38.822	0.003	0.003	0.000	0.000	0.000	0.000
270	A	333	GLU	-1	-0.906	-0.976	39.480	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	334	ARG	1	0.930	0.991	37.907	0.022	0.022	0.000	0.000	0.000	0.000
272	A	335	GLU	-1	-0.938	-0.977	41.003	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	336	ILE	0	-0.039	-0.004	44.255	0.002	0.002	0.000	0.000	0.000	0.000
274	A	337	ALA	0	0.047	0.023	43.070	0.001	0.001	0.000	0.000	0.000	0.000
275	A	338	ILE	0	-0.011	-0.006	42.320	0.002	0.002	0.000	0.000	0.000	0.000
276	A	339	ASN	0	-0.047	-0.036	46.228	0.002	0.002	0.000	0.000	0.000	0.000
277	A	340	ILE	0	0.043	0.038	48.316	0.001	0.001	0.000	0.000	0.000	0.000
278	A	341	LEU	0	0.015	0.002	45.738	0.001	0.001	0.000	0.000	0.000	0.000
279	A	342	ARG	1	0.910	0.973	48.057	0.014	0.014	0.000	0.000	0.000	0.000
280	A	343	GLU	-1	-0.881	-0.946	51.737	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	344	LEU	0	-0.028	-0.002	51.562	0.001	0.001	0.000	0.000	0.000	0.000
282	A	345	VAL	0	-0.018	-0.003	51.893	0.001	0.001	0.000	0.000	0.000	0.000
283	A	346	THR	0	-0.059	-0.038	54.732	0.001	0.001	0.000	0.000	0.000	0.000
284	A	347	SER	0	-0.058	-0.046	57.360	0.001	0.001	0.000	0.000	0.000	0.000
285	A	348	ALA	0	-0.017	0.009	57.580	0.000	0.000	0.000	0.000	0.000	0.000
286	A	349	TYR	0	0.078	0.036	55.452	0.000	0.000	0.000	0.000	0.000	0.000
287	A	350	MLY	1	0.884	0.935	60.586	0.008	0.008	0.000	0.000	0.000	0.000
288	A	351	MLY	1	0.957	0.984	60.147	0.007	0.007	0.000	0.000	0.000	0.000
289	A	352	GLU	-1	-0.800	-0.883	59.992	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	353	LEU	0	-0.071	-0.039	63.215	0.000	0.000	0.000	0.000	0.000	0.000
291	A	354	SER	0	-0.128	-0.088	66.318	0.000	0.000	0.000	0.000	0.000	0.000
292	A	355	ARG	1	1.000	1.044	67.887	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)