FMO DATABASE

FMODB ID: P98Z2

Calculation Name: 1VK1-A-Xray20

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 1VK1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3S5

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1,PO4=-2,MLY=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3533830.278778
FMO2-HF: Nuclear repulsion	3431570.690261
FMO2-HF: Total energy	-102259.588517
FMO2-MP2: Total energy	-102557.702932

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:10:ACE)

Summations of interaction energy for fragment #1(A:10:ACE)

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.
1.787	2.491	-0.009	-0.32	-0.376	0

Interaction energy analysis for fragmet #1(A:10:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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].
3	A	12	PRO	0	-0.019	0.009	3.873	1.163	1.867	-0.009	-0.320	-0.376
4	A	13	VAL	0	0.073	0.041	7.055	-0.005	-0.005	0.000	0.000	0.000
5	A	14	LYS	1	0.917	0.959	9.509	0.386	0.386	0.000	0.000	0.000
6	A	15	LYS	1	1.010	1.012	12.764	0.139	0.139	0.000	0.000	0.000
7	A	16	VAL	0	-0.079	-0.041	15.003	-0.018	-0.018	0.000	0.000	0.000
8	A	17	GLU	-1	-0.920	-0.953	17.647	-0.092	-0.092	0.000	0.000	0.000
9	A	18	TYR	0	-0.024	-0.012	20.773	-0.009	-0.009	0.000	0.000	0.000
10	A	19	VAL	0	0.036	0.004	22.218	0.007	0.007	0.000	0.000	0.000
11	A	20	PHE	0	0.006	0.000	25.173	-0.001	-0.001	0.000	0.000	0.000
12	A	21	ILE	0	-0.016	0.016	25.970	-0.001	-0.001	0.000	0.000	0.000
13	A	22	GLU	-1	-0.838	-0.911	28.457	-0.038	-0.038	0.000	0.000	0.000
14	A	23	LEU	0	0.029	-0.005	27.717	-0.004	-0.004	0.000	0.000	0.000
15	A	24	ASP	-1	-0.872	-0.927	30.169	-0.038	-0.038	0.000	0.000	0.000
16	A	25	LYS	1	0.888	0.936	30.474	0.043	0.043	0.000	0.000	0.000
17	A	26	MET	0	-0.069	-0.003	25.825	-0.005	-0.005	0.000	0.000	0.000
18	A	27	MLY	1	0.892	0.968	27.485	0.049	0.049	0.000	0.000	0.000
19	A	28	PRO	0	0.010	0.017	25.691	-0.007	-0.007	0.000	0.000	0.000
20	A	29	HIS	0	0.283	0.217	20.375	0.001	0.001	0.000	0.000	0.000
21	A	30	GLU	-1	-0.384	-0.612	20.569	-0.022	-0.022	0.000	0.000	0.000
22	A	31	GLN	0	0.044	0.011	25.260	0.002	0.002	0.000	0.000	0.000
23	A	32	LEU	0	-0.019	-0.016	25.121	0.000	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.034	0.019	23.208	0.001	0.001	0.000	0.000	0.000
25	A	34	GLN	0	-0.054	-0.038	26.040	-0.002	-0.002	0.000	0.000	0.000
26	A	35	ARG	1	0.885	0.921	25.226	-0.059	-0.059	0.000	0.000	0.000
27	A	36	GLU	-1	-0.878	-0.911	20.425	0.064	0.064	0.000	0.000	0.000
28	A	37	LEU	0	-0.048	-0.016	23.986	-0.005	-0.005	0.000	0.000	0.000
29	A	38	GLU	-1	-0.881	-0.932	26.530	0.024	0.024	0.000	0.000	0.000
30	A	39	ASP	-1	-0.709	-0.847	23.964	0.059	0.059	0.000	0.000	0.000
31	A	40	PHE	0	-0.009	-0.001	22.594	-0.003	-0.003	0.000	0.000	0.000
32	A	41	ILE	0	-0.037	-0.026	24.594	-0.004	-0.004	0.000	0.000	0.000
33	A	42	GLU	-1	-0.922	-0.941	27.850	0.038	0.038	0.000	0.000	0.000
34	A	43	SER	0	-0.005	0.009	23.776	0.004	0.004	0.000	0.000	0.000
35	A	44	VAL	0	-0.056	-0.016	25.428	-0.002	-0.002	0.000	0.000	0.000
36	A	45	THR	0	-0.026	-0.029	26.573	-0.002	-0.002	0.000	0.000	0.000
37	A	46	GLY	0	0.015	0.022	29.201	-0.001	-0.001	0.000	0.000	0.000
38	A	47	SER	0	-0.078	-0.040	25.673	-0.001	-0.001	0.000	0.000	0.000
39	A	48	GLY	0	0.070	0.045	27.629	-0.002	-0.002	0.000	0.000	0.000
40	A	49	ILE	0	-0.051	-0.011	23.144	-0.006	-0.006	0.000	0.000	0.000
41	A	50	PHE	0	-0.005	-0.001	21.970	0.005	0.005	0.000	0.000	0.000
42	A	51	TRP	0	0.030	-0.012	15.052	-0.010	-0.010	0.000	0.000	0.000
43	A	52	LYS	1	0.969	0.990	13.224	-0.003	-0.003	0.000	0.000	0.000
44	A	53	PRO	0	0.007	0.015	16.366	0.007	0.007	0.000	0.000	0.000
45	A	54	MET	0	-0.008	0.006	17.952	-0.002	-0.002	0.000	0.000	0.000
46	A	55	LEU	0	-0.035	-0.005	13.877	-0.021	-0.021	0.000	0.000	0.000
47	A	56	LEU	0	0.041	0.016	18.589	0.015	0.015	0.000	0.000	0.000
48	A	57	ALA	0	0.025	0.015	21.059	-0.020	-0.020	0.000	0.000	0.000
49	A	58	LYS	1	0.869	0.938	23.032	0.093	0.093	0.000	0.000	0.000
50	A	59	ILE	0	0.017	0.011	26.677	-0.006	-0.006	0.000	0.000	0.000
51	A	60	PRO	0	-0.037	-0.024	27.972	0.005	0.005	0.000	0.000	0.000
52	A	61	GLY	0	-0.003	-0.007	30.972	0.004	0.004	0.000	0.000	0.000
53	A	62	THR	0	-0.015	0.003	31.676	0.005	0.005	0.000	0.000	0.000
54	A	63	ASP	-1	-0.880	-0.939	32.407	-0.069	-0.069	0.000	0.000	0.000
55	A	64	GLU	-1	-0.900	-0.949	30.989	-0.047	-0.047	0.000	0.000	0.000
56	A	65	TYR	0	0.006	-0.002	25.453	-0.009	-0.009	0.000	0.000	0.000
57	A	66	LEU	0	0.030	0.019	22.303	0.009	0.009	0.000	0.000	0.000
58	A	67	ILE	0	-0.006	-0.003	21.526	-0.012	-0.012	0.000	0.000	0.000
59	A	68	VAL	0	-0.023	-0.010	16.750	0.002	0.002	0.000	0.000	0.000
60	A	69	ASP	-1	-0.732	-0.885	15.693	-0.064	-0.064	0.000	0.000	0.000
61	A	70	GLY	0	0.051	0.015	17.968	-0.007	-0.007	0.000	0.000	0.000
62	A	71	HIS	0	0.035	0.013	20.198	0.001	0.001	0.000	0.000	0.000
63	A	72	HIS	0	0.023	-0.009	21.452	0.005	0.005	0.000	0.000	0.000
64	A	73	ARG	1	0.790	0.913	17.151	0.050	0.050	0.000	0.000	0.000
65	A	74	TRP	0	0.015	-0.004	23.629	0.002	0.002	0.000	0.000	0.000
66	A	75	ALA	0	0.006	0.006	26.005	0.002	0.002	0.000	0.000	0.000
67	A	76	GLY	0	0.048	0.014	26.924	0.002	0.002	0.000	0.000	0.000
68	A	77	LEU	0	-0.025	-0.016	25.972	0.001	0.001	0.000	0.000	0.000
69	A	78	GLN	0	-0.063	-0.049	29.318	-0.002	-0.002	0.000	0.000	0.000
70	A	79	LYS	1	0.928	0.975	31.481	-0.007	-0.007	0.000	0.000	0.000
71	A	80	LEU	0	-0.050	-0.029	29.917	0.002	0.002	0.000	0.000	0.000
72	A	81	GLY	0	-0.014	0.006	33.678	0.001	0.001	0.000	0.000	0.000
73	A	82	ALA	0	-0.031	0.007	31.101	-0.001	-0.001	0.000	0.000	0.000
74	A	83	LYS	1	0.826	0.889	32.929	0.032	0.032	0.000	0.000	0.000
75	A	84	ARG	1	0.812	0.894	29.790	0.030	0.030	0.000	0.000	0.000
76	A	85	ALA	0	0.069	0.031	24.762	0.005	0.005	0.000	0.000	0.000
77	A	86	PRO	0	-0.032	0.013	22.624	-0.007	-0.007	0.000	0.000	0.000
78	A	87	SER	0	-0.015	-0.018	21.410	0.001	0.001	0.000	0.000	0.000
79	A	88	VAL	0	0.010	0.003	16.853	-0.004	-0.004	0.000	0.000	0.000
80	A	89	ILE	0	-0.032	-0.018	19.904	0.003	0.003	0.000	0.000	0.000
81	A	90	LEU	0	-0.016	-0.011	16.111	-0.020	-0.020	0.000	0.000	0.000
82	A	91	ASP	-1	-0.884	-0.945	19.745	-0.153	-0.153	0.000	0.000	0.000
83	A	92	TYR	0	-0.024	-0.050	18.579	-0.021	-0.021	0.000	0.000	0.000
84	A	93	PHE	0	0.012	-0.003	19.420	-0.010	-0.010	0.000	0.000	0.000
85	A	94	ASP	-1	-0.810	-0.887	16.987	-0.331	-0.331	0.000	0.000	0.000
86	A	95	GLU	-1	-0.901	-0.968	16.554	-0.251	-0.251	0.000	0.000	0.000
87	A	96	GLY	0	-0.024	-0.008	13.260	-0.034	-0.034	0.000	0.000	0.000
88	A	97	VAL	0	-0.053	-0.010	12.417	-0.078	-0.078	0.000	0.000	0.000
89	A	98	LYS	1	0.885	0.945	11.765	0.368	0.368	0.000	0.000	0.000
90	A	99	VAL	0	-0.009	-0.007	13.475	-0.001	-0.001	0.000	0.000	0.000
91	A	100	TYR	0	-0.011	0.003	10.197	0.021	0.021	0.000	0.000	0.000
92	A	101	THR	0	0.066	0.002	15.023	-0.002	-0.002	0.000	0.000	0.000
93	A	102	TRP	0	1.142	1.160	13.172	0.031	0.031	0.000	0.000	0.000
94	A	103	TYR	0	-0.048	-0.020	15.528	-0.017	-0.017	0.000	0.000	0.000
95	A	104	PRO	0	-0.004	0.018	19.180	0.017	0.017	0.000	0.000	0.000
96	A	105	ALA	0	0.033	0.014	21.346	-0.002	-0.002	0.000	0.000	0.000
97	A	106	PHE	0	-0.016	-0.005	23.008	-0.002	-0.002	0.000	0.000	0.000
98	A	107	MLY	1	0.992	1.010	21.936	-0.126	-0.126	0.000	0.000	0.000
99	A	108	GLY	0	0.015	-0.008	27.618	-0.005	-0.005	0.000	0.000	0.000
100	A	109	ASP	-1	-0.844	-0.915	31.245	0.049	0.049	0.000	0.000	0.000
101	A	110	VAL	0	0.049	0.010	31.901	-0.003	-0.003	0.000	0.000	0.000
102	A	111	ASN	0	-0.004	0.002	33.447	-0.005	-0.005	0.000	0.000	0.000
103	A	112	MLY	1	0.950	0.991	36.019	-0.045	-0.045	0.000	0.000	0.000
104	A	113	VAL	0	0.026	0.007	31.102	-0.003	-0.003	0.000	0.000	0.000
105	A	114	ILE	0	-0.010	-0.005	34.389	-0.004	-0.004	0.000	0.000	0.000
106	A	115	GLU	-1	-0.892	-0.935	36.178	0.024	0.024	0.000	0.000	0.000
107	A	116	ARG	1	0.842	0.915	36.096	-0.033	-0.033	0.000	0.000	0.000
108	A	117	LEU	0	-0.004	0.000	32.135	-0.002	-0.002	0.000	0.000	0.000
109	A	118	LYS	1	0.957	0.980	36.356	-0.027	-0.027	0.000	0.000	0.000
110	A	119	ALA	0	-0.056	-0.019	39.749	-0.002	-0.002	0.000	0.000	0.000
111	A	120	GLU	-1	-0.875	-0.931	36.874	0.012	0.012	0.000	0.000	0.000
112	A	121	GLY	0	-0.099	-0.050	39.528	-0.002	-0.002	0.000	0.000	0.000
113	A	122	LEU	0	-0.064	-0.018	34.168	-0.002	-0.002	0.000	0.000	0.000
114	A	123	GLU	-1	-0.941	-0.977	37.637	0.012	0.012	0.000	0.000	0.000
115	A	124	VAL	0	0.008	-0.020	34.291	0.001	0.001	0.000	0.000	0.000
116	A	125	ILE	0	-0.062	-0.024	35.960	0.000	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.810	-0.881	35.555	0.036	0.036	0.000	0.000	0.000
118	A	127	ASP	-1	-0.773	-0.878	33.953	0.017	0.017	0.000	0.000	0.000
119	A	128	GLU	-1	-0.811	-0.888	32.467	0.042	0.042	0.000	0.000	0.000
120	A	129	LYS	1	0.786	0.887	29.972	-0.019	-0.019	0.000	0.000	0.000
121	A	130	ALA	0	0.031	0.029	30.009	-0.003	-0.003	0.000	0.000	0.000
122	A	131	GLU	-1	-0.696	-0.837	22.193	0.066	0.066	0.000	0.000	0.000
123	A	132	GLU	-1	-0.855	-0.914	25.565	0.011	0.011	0.000	0.000	0.000
124	A	133	MLY	1	0.900	0.918	27.001	-0.019	-0.019	0.000	0.000	0.000
125	A	134	ALA	0	0.006	0.012	25.897	-0.005	-0.005	0.000	0.000	0.000
126	A	135	GLU	-1	-0.792	-0.869	20.408	0.018	0.018	0.000	0.000	0.000
127	A	136	MLY	1	0.865	0.950	24.052	-0.005	-0.005	0.000	0.000	0.000
128	A	137	GLY	0	0.013	0.011	26.676	-0.006	-0.006	0.000	0.000	0.000
129	A	138	GLU	-1	-0.857	-0.902	27.873	-0.004	-0.004	0.000	0.000	0.000
130	A	139	ILE	0	-0.051	0.003	29.573	0.001	0.001	0.000	0.000	0.000
131	A	140	ALA	0	0.005	0.020	29.323	-0.002	-0.002	0.000	0.000	0.000
132	A	141	PHE	0	0.039	0.000	23.976	-0.001	-0.001	0.000	0.000	0.000
133	A	142	ALA	0	-0.032	0.004	26.352	-0.002	-0.002	0.000	0.000	0.000
134	A	143	LEU	0	-0.020	-0.002	26.688	0.004	0.004	0.000	0.000	0.000
135	A	144	ILE	0	-0.040	-0.029	25.229	-0.004	-0.004	0.000	0.000	0.000
136	A	145	GLY	0	0.118	0.008	26.254	0.008	0.008	0.000	0.000	0.000
137	A	146	GLU	-1	-0.988	-0.965	28.176	0.066	0.066	0.000	0.000	0.000
138	A	147	LYS	1	0.833	0.918	31.138	-0.043	-0.043	0.000	0.000	0.000
139	A	148	SER	0	0.004	-0.010	30.145	0.005	0.005	0.000	0.000	0.000
140	A	149	PHE	0	-0.008	-0.016	30.991	-0.005	-0.005	0.000	0.000	0.000
141	A	150	ALA	0	-0.001	-0.009	30.982	0.001	0.001	0.000	0.000	0.000
142	A	151	ILE	0	0.009	0.011	30.426	0.000	0.000	0.000	0.000	0.000
143	A	152	PRO	0	0.010	0.001	32.418	-0.002	-0.002	0.000	0.000	0.000
144	A	153	GLY	0	0.032	0.005	34.521	0.001	0.001	0.000	0.000	0.000
145	A	154	GLY	0	0.036	0.005	31.364	-0.001	-0.001	0.000	0.000	0.000
146	A	155	LEU	0	-0.004	0.014	28.652	0.003	0.003	0.000	0.000	0.000
147	A	156	GLU	-1	-0.870	-0.951	31.046	-0.005	-0.005	0.000	0.000	0.000
148	A	157	GLU	-1	-0.825	-0.916	33.243	0.003	0.003	0.000	0.000	0.000
149	A	158	GLN	0	-0.012	-0.013	26.306	0.000	0.000	0.000	0.000	0.000
150	A	159	MLY	1	0.779	0.907	29.414	0.016	0.016	0.000	0.000	0.000
151	A	160	LYS	1	0.951	0.992	30.961	-0.003	-0.003	0.000	0.000	0.000
152	A	161	VAL	0	0.022	0.014	28.687	0.002	0.002	0.000	0.000	0.000
153	A	162	SER	0	-0.027	-0.012	27.242	0.004	0.004	0.000	0.000	0.000
154	A	163	LYS	1	0.864	0.939	28.951	-0.012	-0.012	0.000	0.000	0.000
155	A	164	VAL	0	0.019	0.015	32.073	0.002	0.002	0.000	0.000	0.000
156	A	165	LEU	0	-0.001	-0.011	26.542	0.003	0.003	0.000	0.000	0.000
157	A	166	ASP	-1	-0.765	-0.857	29.028	0.033	0.033	0.000	0.000	0.000
158	A	167	GLU	-1	-0.858	-0.924	29.898	0.022	0.022	0.000	0.000	0.000
159	A	168	MET	0	-0.033	-0.007	31.818	0.001	0.001	0.000	0.000	0.000
160	A	169	ASP	-1	-0.739	-0.834	27.102	0.061	0.061	0.000	0.000	0.000
161	A	170	GLN	0	-0.007	0.002	30.030	0.005	0.005	0.000	0.000	0.000
162	A	171	ALA	0	-0.033	-0.001	32.331	0.000	0.000	0.000	0.000	0.000
163	A	172	MLY	1	0.846	0.933	27.225	-0.070	-0.070	0.000	0.000	0.000
164	A	173	GLU	-1	-0.922	-0.952	33.076	0.038	0.038	0.000	0.000	0.000
165	A	174	ILE	0	-0.034	-0.006	28.793	0.001	0.001	0.000	0.000	0.000
166	A	175	GLU	-1	-0.849	-0.901	26.011	0.075	0.075	0.000	0.000	0.000
167	A	176	LEU	0	-0.033	-0.002	24.225	0.003	0.003	0.000	0.000	0.000
168	A	177	VAL	0	-0.004	-0.008	19.809	0.003	0.003	0.000	0.000	0.000
169	A	178	TYR	0	0.037	0.000	18.326	-0.009	-0.009	0.000	0.000	0.000
170	A	179	TYR	0	-0.058	-0.041	15.356	0.006	0.006	0.000	0.000	0.000
171	A	180	GLY	0	0.001	-0.010	12.009	-0.035	-0.035	0.000	0.000	0.000
172	A	181	LEU	0	-0.052	-0.024	8.765	-0.051	-0.051	0.000	0.000	0.000
173	A	182	LYS	1	0.840	0.903	13.201	-0.060	-0.060	0.000	0.000	0.000
174	A	183	GLU	-1	-0.873	-0.958	13.633	0.158	0.158	0.000	0.000	0.000
175	A	184	ASP	-1	-0.825	-0.906	11.674	0.499	0.499	0.000	0.000	0.000
176	A	185	ALA	0	0.004	0.010	15.177	-0.014	-0.014	0.000	0.000	0.000
177	A	186	LYS	1	0.875	0.912	18.393	-0.107	-0.107	0.000	0.000	0.000
178	A	187	ALA	0	0.033	0.027	17.188	-0.008	-0.008	0.000	0.000	0.000
179	A	188	ASP	-1	-0.844	-0.911	18.245	0.243	0.243	0.000	0.000	0.000
180	A	189	MET	0	-0.070	-0.007	20.404	-0.017	-0.017	0.000	0.000	0.000
181	A	190	GLU	-1	-0.990	-0.978	21.321	0.155	0.155	0.000	0.000	0.000
182	A	191	LYS	1	0.868	0.927	17.921	-0.273	-0.273	0.000	0.000	0.000
183	A	192	GLY	0	0.003	0.021	24.061	-0.005	-0.005	0.000	0.000	0.000
184	A	193	GLU	-1	-0.994	-0.986	21.474	0.155	0.155	0.000	0.000	0.000
185	A	194	ILE	0	-0.091	-0.047	20.931	-0.007	-0.007	0.000	0.000	0.000
186	A	195	ASP	-1	-0.813	-0.903	24.634	0.085	0.085	0.000	0.000	0.000
187	A	196	TYR	0	0.020	0.005	26.448	-0.005	-0.005	0.000	0.000	0.000
188	A	197	VAL	0	-0.019	-0.007	20.507	0.006	0.006	0.000	0.000	0.000
189	A	198	PHE	0	-0.011	0.001	23.532	-0.009	-0.009	0.000	0.000	0.000
190	A	199	ILE	0	-0.021	-0.016	21.368	0.004	0.004	0.000	0.000	0.000
191	A	200	ARG	1	0.848	0.916	22.129	-0.019	-0.019	0.000	0.000	0.000
192	A	201	MLY	1	0.860	0.959	21.571	0.043	0.043	0.000	0.000	0.000
193	A	202	ALA	0	0.032	0.035	18.186	0.000	0.000	0.000	0.000	0.000
194	A	203	PRO	0	0.006	0.017	19.902	-0.003	-0.003	0.000	0.000	0.000
195	A	204	THR	0	0.042	0.012	20.117	-0.011	-0.011	0.000	0.000	0.000
196	A	205	LYS	1	0.821	0.892	17.204	0.239	0.239	0.000	0.000	0.000
197	A	206	GLU	-1	-0.861	-0.949	21.314	-0.117	-0.117	0.000	0.000	0.000
198	A	207	GLU	-1	-0.783	-0.865	24.519	-0.047	-0.047	0.000	0.000	0.000
199	A	208	VAL	0	0.037	0.026	20.887	0.009	0.009	0.000	0.000	0.000
200	A	209	MET	0	-0.023	-0.008	24.277	0.008	0.008	0.000	0.000	0.000
201	A	210	GLU	-1	-0.908	-0.934	26.137	-0.044	-0.044	0.000	0.000	0.000
202	A	211	LEU	0	0.032	0.023	27.408	0.005	0.005	0.000	0.000	0.000
203	A	212	VAL	0	-0.010	0.003	26.884	0.004	0.004	0.000	0.000	0.000
204	A	213	LYS	1	0.916	0.966	28.994	0.073	0.073	0.000	0.000	0.000
205	A	214	ARG	1	0.844	0.933	31.697	0.034	0.034	0.000	0.000	0.000
206	A	215	GLY	0	-0.007	0.009	32.530	0.004	0.004	0.000	0.000	0.000
207	A	216	GLU	-1	-0.761	-0.823	31.311	-0.015	-0.015	0.000	0.000	0.000
208	A	217	VAL	0	-0.036	-0.022	28.077	-0.005	-0.005	0.000	0.000	0.000
209	A	218	PHE	0	0.032	-0.012	24.138	0.003	0.003	0.000	0.000	0.000
210	A	219	SER	0	0.053	0.037	26.256	0.000	0.000	0.000	0.000	0.000
211	A	220	PRO	0	0.005	0.020	24.404	-0.006	-0.006	0.000	0.000	0.000
212	A	221	MLY	1	1.061	1.069	16.556	-0.045	-0.045	0.000	0.000	0.000
213	A	222	THR	0	0.310	0.307	19.995	0.009	0.009	0.000	0.000	0.000
214	A	223	THR	0	0.139	0.044	17.901	-0.002	-0.002	0.000	0.000	0.000
215	A	224	ARG	1	0.960	0.959	9.168	-0.029	-0.029	0.000	0.000	0.000
216	A	225	HIS	0	0.090	0.097	13.432	-0.022	-0.022	0.000	0.000	0.000
217	A	226	VAL	0	-0.043	-0.011	7.271	0.014	0.014	0.000	0.000	0.000
218	A	227	LEU	0	-0.019	0.006	9.391	0.036	0.036	0.000	0.000	0.000
219	A	228	PRO	0	0.000	-0.010	8.250	-0.229	-0.229	0.000	0.000	0.000
220	A	229	PHE	0	-0.010	-0.015	7.850	-0.300	-0.300	0.000	0.000	0.000
221	A	230	ILE	0	0.023	0.005	4.958	0.123	0.123	0.000	0.000	0.000
222	A	231	PRO	0	0.002	-0.012	8.946	0.031	0.031	0.000	0.000	0.000
223	A	232	ASP	-1	-0.876	-0.932	12.497	-0.054	-0.054	0.000	0.000	0.000
224	A	233	LYS	1	0.900	0.969	13.885	-0.034	-0.034	0.000	0.000	0.000
225	A	234	ILE	0	-0.065	-0.031	16.269	-0.009	-0.009	0.000	0.000	0.000
226	A	235	ASP	-1	-0.897	-0.958	19.880	0.002	0.002	0.000	0.000	0.000
227	A	236	VAL	0	-0.009	0.022	23.145	-0.003	-0.003	0.000	0.000	0.000
228	A	237	LYS	1	0.908	0.961	25.733	0.021	0.021	0.000	0.000	0.000
229	A	238	LEU	0	0.032	0.015	28.609	-0.005	-0.005	0.000	0.000	0.000
230	A	239	GLU	-1	-0.799	-0.899	29.599	-0.009	-0.009	0.000	0.000	0.000
231	A	240	ASP	-1	-0.824	-0.879	30.131	-0.026	-0.026	0.000	0.000	0.000
232	A	241	LEU	0	-0.082	-0.042	26.750	-0.006	-0.006	0.000	0.000	0.000
233	A	242	PHE	-1	-0.846	-0.902	30.986	-0.024	-0.024	0.000	0.000	0.000
234	A	301	PO4	-2	-1.361	-1.650	18.402	-0.037	-0.037	0.000	0.000	0.000
235	A	302	NA+	1	-2.184	-1.367	18.539	0.040	0.040	0.000	0.000	0.000
236	A	303	PEG	0	-0.050	-0.012	23.736	0.004	0.004	0.000	0.000	0.000
237	A	304	HOH	0	-0.053	-0.038	31.216	0.001	0.001	0.000	0.000	0.000
238	A	305	HOH	0	-0.025	-0.025	29.207	0.000	0.000	0.000	0.000	0.000
239	A	306	HOH	0	-0.036	-0.024	27.995	-0.001	-0.001	0.000	0.000	0.000
240	A	307	HOH	0	0.017	0.006	21.886	0.004	0.004	0.000	0.000	0.000
241	A	308	HOH	0	0.040	0.036	30.009	0.001	0.001	0.000	0.000	0.000
242	A	309	HOH	0	-0.006	-0.004	29.556	-0.001	-0.001	0.000	0.000	0.000
243	A	310	HOH	0	0.009	-0.001	25.361	0.000	0.000	0.000	0.000	0.000
244	A	311	HOH	0	-0.044	-0.037	30.848	0.000	0.000	0.000	0.000	0.000
245	A	312	HOH	0	-0.035	-0.029	30.328	0.001	0.001	0.000	0.000	0.000
246	A	313	HOH	0	0.004	-0.008	23.050	0.003	0.003	0.000	0.000	0.000
247	A	314	HOH	0	0.003	0.011	19.548	0.001	0.001	0.000	0.000	0.000
248	A	315	HOH	0	-0.030	-0.034	20.426	-0.002	-0.002	0.000	0.000	0.000
249	A	316	HOH	0	0.031	0.021	34.714	-0.001	-0.001	0.000	0.000	0.000
250	A	317	HOH	0	0.018	0.011	28.653	0.000	0.000	0.000	0.000	0.000
251	A	318	HOH	0	-0.002	-0.020	20.476	-0.005	-0.005	0.000	0.000	0.000
252	A	319	HOH	0	0.006	-0.008	20.208	-0.004	-0.004	0.000	0.000	0.000
253	A	320	HOH	0	-0.054	-0.032	33.961	0.000	0.000	0.000	0.000	0.000
254	A	321	HOH	0	-0.016	-0.016	24.372	-0.001	-0.001	0.000	0.000	0.000
255	A	322	HOH	0	-0.078	-0.056	31.269	-0.001	-0.001	0.000	0.000	0.000
256	A	323	HOH	0	-0.041	-0.031	28.100	0.002	0.002	0.000	0.000	0.000
257	A	324	HOH	0	-0.033	-0.013	30.957	0.001	0.001	0.000	0.000	0.000
258	A	325	HOH	0	-0.055	-0.044	25.733	0.001	0.001	0.000	0.000	0.000
259	A	326	HOH	0	-0.032	-0.026	26.660	0.000	0.000	0.000	0.000	0.000
260	A	329	HOH	0	-0.039	-0.043	28.101	0.001	0.001	0.000	0.000	0.000
261	A	330	HOH	0	-0.029	-0.016	18.711	-0.007	-0.007	0.000	0.000	0.000
262	A	331	HOH	0	0.021	-0.030	18.619	0.002	0.002	0.000	0.000	0.000
263	A	332	HOH	0	0.012	0.004	36.060	0.001	0.001	0.000	0.000	0.000
264	A	333	HOH	0	0.026	0.017	32.768	0.001	0.001	0.000	0.000	0.000
265	A	334	HOH	0	-0.057	-0.045	30.469	0.001	0.001	0.000	0.000	0.000
266	A	335	HOH	0	-0.012	-0.010	26.306	0.000	0.000	0.000	0.000	0.000
267	A	336	HOH	0	-0.041	-0.034	35.403	0.000	0.000	0.000	0.000	0.000
268	A	337	HOH	0	-0.052	-0.034	34.688	0.001	0.001	0.000	0.000	0.000
269	A	338	HOH	0	-0.047	-0.042	30.387	0.002	0.002	0.000	0.000	0.000
270	A	339	HOH	0	0.011	-0.003	34.301	0.001	0.001	0.000	0.000	0.000
271	A	340	HOH	0	0.029	0.015	15.219	-0.005	-0.005	0.000	0.000	0.000
272	A	341	HOH	0	-0.036	-0.028	33.458	0.001	0.001	0.000	0.000	0.000
273	A	342	HOH	0	-0.015	-0.029	29.378	0.001	0.001	0.000	0.000	0.000
274	A	343	HOH	0	-0.004	0.002	23.605	0.006	0.006	0.000	0.000	0.000
275	A	345	HOH	0	-0.020	-0.020	28.956	-0.003	-0.003	0.000	0.000	0.000
276	A	347	HOH	0	-0.039	-0.025	31.341	0.001	0.001	0.000	0.000	0.000
277	A	348	HOH	0	-0.068	-0.069	16.297	0.006	0.006	0.000	0.000	0.000
278	A	350	HOH	0	-0.044	-0.040	23.270	0.002	0.002	0.000	0.000	0.000
279	A	351	HOH	0	-0.031	-0.032	29.384	0.002	0.002	0.000	0.000	0.000
280	A	352	HOH	0	0.037	0.021	18.854	0.000	0.000	0.000	0.000	0.000
281	A	353	HOH	0	-0.008	0.004	35.928	0.000	0.000	0.000	0.000	0.000
282	A	355	HOH	0	0.030	0.017	33.883	0.000	0.000	0.000	0.000	0.000
283	A	356	HOH	0	-0.037	-0.023	26.702	0.003	0.003	0.000	0.000	0.000
284	A	358	HOH	0	-0.037	-0.027	35.342	0.000	0.000	0.000	0.000	0.000
285	A	359	HOH	0	-0.004	-0.001	19.058	-0.006	-0.006	0.000	0.000	0.000
286	A	360	HOH	0	-0.067	-0.045	34.850	0.001	0.001	0.000	0.000	0.000
287	A	361	HOH	0	-0.007	-0.017	27.195	0.000	0.000	0.000	0.000	0.000
288	A	362	HOH	0	-0.014	-0.024	14.753	-0.013	-0.013	0.000	0.000	0.000
289	A	364	HOH	0	-0.075	-0.056	39.254	0.000	0.000	0.000	0.000	0.000
290	A	365	HOH	0	-0.033	-0.034	34.180	0.002	0.002	0.000	0.000	0.000
291	A	367	HOH	0	-0.017	-0.013	27.280	0.001	0.001	0.000	0.000	0.000
292	A	369	HOH	0	-0.049	-0.048	15.942	0.008	0.008	0.000	0.000	0.000
293	A	370	HOH	0	-0.031	-0.020	34.392	0.001	0.001	0.000	0.000	0.000
294	A	371	HOH	0	-0.053	-0.034	37.920	0.000	0.000	0.000	0.000	0.000
295	A	373	HOH	0	0.003	0.002	32.020	-0.002	-0.002	0.000	0.000	0.000
296	A	374	HOH	0	0.000	-0.009	31.199	0.000	0.000	0.000	0.000	0.000
297	A	375	HOH	0	-0.030	-0.027	30.461	0.002	0.002	0.000	0.000	0.000
298	A	376	HOH	0	0.020	0.018	7.991	0.085	0.085	0.000	0.000	0.000
299	A	377	HOH	0	0.010	0.002	33.241	-0.001	-0.001	0.000	0.000	0.000
300	A	378	HOH	0	-0.039	-0.028	24.267	0.000	0.000	0.000	0.000	0.000
301	A	379	HOH	0	0.023	0.018	14.110	0.000	0.000	0.000	0.000	0.000
302	A	381	HOH	0	-0.009	-0.003	27.813	0.000	0.000	0.000	0.000	0.000
303	A	382	HOH	0	-0.030	-0.031	24.250	0.003	0.003	0.000	0.000	0.000
304	A	383	HOH	0	-0.034	-0.025	35.793	-0.001	-0.001	0.000	0.000	0.000
305	A	384	HOH	0	-0.055	-0.031	31.174	-0.001	-0.001	0.000	0.000	0.000
306	A	385	HOH	0	0.028	0.017	21.646	-0.002	-0.002	0.000	0.000	0.000
307	A	386	HOH	0	0.041	0.033	25.891	-0.003	-0.003	0.000	0.000	0.000
308	A	387	HOH	0	-0.031	-0.024	27.397	-0.003	-0.003	0.000	0.000	0.000
309	A	388	HOH	0	-0.037	-0.022	25.336	0.003	0.003	0.000	0.000	0.000
310	A	389	HOH	0	-0.041	-0.033	26.150	-0.002	-0.002	0.000	0.000	0.000
311	A	390	HOH	0	-0.033	-0.026	32.113	-0.001	-0.001	0.000	0.000	0.000
312	A	393	HOH	0	-0.013	-0.010	19.719	-0.002	-0.002	0.000	0.000	0.000
313	A	394	HOH	0	0.014	0.004	33.980	-0.001	-0.001	0.000	0.000	0.000
314	A	395	HOH	0	-0.045	-0.025	21.395	0.000	0.000	0.000	0.000	0.000
315	A	396	HOH	0	0.051	-0.013	16.216	0.002	0.002	0.000	0.000	0.000
316	A	398	HOH	0	-0.022	-0.022	20.918	0.004	0.004	0.000	0.000	0.000
317	A	399	HOH	0	0.022	0.012	23.061	-0.002	-0.002	0.000	0.000	0.000
318	A	400	HOH	0	-0.015	-0.023	35.089	-0.001	-0.001	0.000	0.000	0.000
319	A	401	HOH	0	0.023	0.017	33.320	-0.001	-0.001	0.000	0.000	0.000
320	A	402	HOH	0	0.017	0.016	21.688	0.002	0.002	0.000	0.000	0.000
321	A	404	HOH	0	0.024	0.013	13.332	-0.019	-0.019	0.000	0.000	0.000
322	A	405	HOH	0	-0.043	-0.038	20.946	-0.005	-0.005	0.000	0.000	0.000
323	A	407	HOH	0	-0.034	-0.035	27.068	0.001	0.001	0.000	0.000	0.000
324	A	408	HOH	0	-0.028	-0.026	12.020	-0.026	-0.026	0.000	0.000	0.000
325	A	409	HOH	0	-0.034	-0.024	32.382	0.000	0.000	0.000	0.000	0.000
326	A	410	HOH	0	-0.048	-0.033	34.914	-0.001	-0.001	0.000	0.000	0.000
327	A	412	HOH	0	-0.027	-0.023	9.261	0.034	0.034	0.000	0.000	0.000
328	A	413	HOH	0	-0.013	-0.015	16.347	-0.011	-0.011	0.000	0.000	0.000
329	A	414	HOH	0	-0.082	-0.069	30.232	0.001	0.001	0.000	0.000	0.000
330	A	415	HOH	0	-0.026	-0.030	28.915	0.001	0.001	0.000	0.000	0.000
331	A	418	HOH	0	-0.060	-0.036	35.223	0.000	0.000	0.000	0.000	0.000
332	A	419	HOH	0	-0.091	-0.078	21.039	-0.002	-0.002	0.000	0.000	0.000
333	A	420	HOH	0	-0.010	0.002	32.147	0.002	0.002	0.000	0.000	0.000
334	A	421	HOH	0	-0.005	-0.004	31.524	0.000	0.000	0.000	0.000	0.000
335	A	422	HOH	0	-0.023	-0.006	25.686	0.001	0.001	0.000	0.000	0.000
336	A	423	HOH	0	-0.027	-0.019	30.153	-0.002	-0.002	0.000	0.000	0.000
337	A	424	HOH	0	-0.037	-0.018	30.447	0.001	0.001	0.000	0.000	0.000
338	A	427	HOH	0	-0.023	-0.024	33.640	0.000	0.000	0.000	0.000	0.000
339	A	428	HOH	0	-0.045	-0.038	37.320	-0.001	-0.001	0.000	0.000	0.000
340	A	429	HOH	0	-0.016	-0.018	26.524	0.003	0.003	0.000	0.000	0.000
341	A	430	HOH	0	-0.035	-0.027	22.039	0.000	0.000	0.000	0.000	0.000
342	A	432	HOH	0	0.013	0.009	7.758	0.079	0.079	0.000	0.000	0.000
343	A	433	HOH	0	-0.038	-0.025	15.437	-0.001	-0.001	0.000	0.000	0.000
344	A	434	HOH	0	-0.016	-0.017	27.357	0.000	0.000	0.000	0.000	0.000
345	A	435	HOH	0	-0.023	-0.011	26.484	-0.001	-0.001	0.000	0.000	0.000
346	A	440	HOH	0	0.004	-0.005	19.996	-0.005	-0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE)