FMO DATABASE

FMODB ID: J3ML9

Calculation Name: 4H3W-A-Xray321

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 4H3W

Chain ID: A

ChEMBL ID:

UniProt ID: A6LBC8

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4269271.399342
FMO2-HF: Nuclear repulsion	4145790.743399
FMO2-HF: Total energy	-123480.655943
FMO2-MP2: Total energy	-123840.645883

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:37:ACE )

Summations of interaction energy for fragment #1(A:37: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.
0.805	1.837	-0.005	-0.476	-0.55	-0.002

Interaction energy analysis for fragmet #1(A:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.028

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	39	SER	0	-0.024	-0.006	3.848	1.127	2.159	-0.005	-0.476	-0.550	-0.002
4	A	40	TRP	0	-0.002	0.005	6.219	0.009	0.009	0.000	0.000	0.000	0.000
5	A	41	VAL	0	-0.037	-0.035	9.811	0.124	0.124	0.000	0.000	0.000	0.000
6	A	42	ALA	0	-0.005	0.003	12.402	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	43	PRO	0	-0.044	-0.020	16.035	0.027	0.027	0.000	0.000	0.000	0.000
8	A	44	LEU	0	0.053	0.023	19.272	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	45	GLY	0	0.023	0.028	22.036	0.005	0.005	0.000	0.000	0.000	0.000
10	A	46	MET	0	-0.101	-0.049	24.866	0.004	0.004	0.000	0.000	0.000	0.000
11	A	47	GLY	0	0.145	0.082	27.014	0.001	0.001	0.000	0.000	0.000	0.000
12	A	48	TYR	0	-0.072	-0.066	29.133	0.005	0.005	0.000	0.000	0.000	0.000
13	A	49	VAL	0	0.022	0.049	31.856	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	50	THR	0	-0.052	-0.052	35.248	0.003	0.003	0.000	0.000	0.000	0.000
15	A	51	SER	0	-0.016	-0.050	38.541	0.000	0.000	0.000	0.000	0.000	0.000
16	A	52	ASP	-1	-0.959	-0.983	41.150	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.786	-0.860	37.997	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.062	-0.027	37.010	0.000	0.000	0.000	0.000	0.000	0.000
19	A	55	VAL	0	-0.010	-0.004	39.678	0.001	0.001	0.000	0.000	0.000	0.000
20	A	56	ASN	0	0.055	0.050	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	57	VAL	0	-0.007	-0.033	45.680	0.001	0.001	0.000	0.000	0.000	0.000
22	A	58	GLU	-1	-0.899	-0.955	47.214	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	59	MLY	1	0.785	0.906	43.939	0.021	0.021	0.000	0.000	0.000	0.000
24	A	60	VAL	0	-0.028	-0.010	50.220	0.001	0.001	0.000	0.000	0.000	0.000
25	A	61	PRO	0	-0.021	-0.022	52.800	0.001	0.001	0.000	0.000	0.000	0.000
26	A	62	SER	0	-0.020	-0.010	55.934	0.000	0.000	0.000	0.000	0.000	0.000
27	A	63	ILE	0	-0.014	0.008	50.242	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	ARG	1	0.908	0.961	53.953	0.006	0.006	0.000	0.000	0.000	0.000
29	A	65	GLU	-1	-0.821	-0.890	50.325	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	66	VAL	0	-0.030	-0.022	53.012	0.000	0.000	0.000	0.000	0.000	0.000
31	A	67	ASP	-1	-0.933	-0.970	53.401	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	68	GLY	0	-0.055	-0.032	49.612	0.001	0.001	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.020	-0.008	48.315	0.000	0.000	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.068	0.039	45.275	0.000	0.000	0.000	0.000	0.000	0.000
35	A	71	VAL	0	-0.012	-0.015	50.252	0.001	0.001	0.000	0.000	0.000	0.000
36	A	72	MET	0	0.006	0.034	52.295	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	73	ILE	0	-0.042	-0.026	55.307	0.001	0.001	0.000	0.000	0.000	0.000
38	A	74	TYR	0	-0.015	-0.034	57.209	0.000	0.000	0.000	0.000	0.000	0.000
39	A	75	ASP	-1	-0.955	-0.984	61.993	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.054	0.030	65.407	0.000	0.000	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.992	-1.001	69.008	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	78	MET	0	-0.002	0.016	71.655	0.000	0.000	0.000	0.000	0.000	0.000
43	A	79	MLY	1	0.921	0.969	73.908	0.004	0.004	0.000	0.000	0.000	0.000
44	A	80	ILE	0	0.022	0.005	77.259	0.000	0.000	0.000	0.000	0.000	0.000
45	A	81	MLY	1	0.826	0.905	77.442	0.003	0.003	0.000	0.000	0.000	0.000
46	A	82	GLY	0	0.003	-0.002	82.205	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	MLY	1	0.848	0.932	85.807	0.001	0.001	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.006	0.001	87.239	0.000	0.000	0.000	0.000	0.000	0.000
49	A	85	LEU	0	-0.020	-0.006	89.371	0.000	0.000	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.940	0.956	85.980	0.001	0.001	0.000	0.000	0.000	0.000
51	A	87	ALA	0	0.061	0.048	87.270	0.000	0.000	0.000	0.000	0.000	0.000
52	A	88	ALA	0	-0.028	-0.013	88.457	0.000	0.000	0.000	0.000	0.000	0.000
53	A	89	SER	0	0.002	0.004	82.859	0.000	0.000	0.000	0.000	0.000	0.000
54	A	90	ASP	-1	-0.845	-0.931	82.608	0.001	0.001	0.000	0.000	0.000	0.000
55	A	91	MLY	1	0.941	0.996	77.591	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	92	VAL	0	-0.057	-0.034	81.838	0.000	0.000	0.000	0.000	0.000	0.000
57	A	93	GLU	-1	-0.756	-0.853	75.720	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	94	ILE	0	-0.068	-0.043	78.648	0.000	0.000	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.013	-0.016	76.048	0.000	0.000	0.000	0.000	0.000	0.000
60	A	96	SER	0	0.010	0.004	73.454	0.000	0.000	0.000	0.000	0.000	0.000
61	A	97	GLU	-1	-0.912	-0.954	69.027	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.865	-0.905	67.950	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	99	ILE	0	0.015	0.009	63.058	0.000	0.000	0.000	0.000	0.000	0.000
64	A	100	THR	0	-0.014	-0.023	61.562	0.000	0.000	0.000	0.000	0.000	0.000
65	A	101	THR	0	-0.021	-0.031	58.324	0.000	0.000	0.000	0.000	0.000	0.000
66	A	102	GLY	0	0.008	0.004	57.294	0.000	0.000	0.000	0.000	0.000	0.000
67	A	103	ASP	-1	-0.801	-0.882	54.898	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	104	ILE	0	0.002	0.006	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	105	ASP	-1	-0.828	-0.923	51.180	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	106	GLY	0	-0.027	-0.001	49.556	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	107	LEU	0	-0.040	-0.033	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	108	PHE	0	0.008	-0.007	41.976	0.000	0.000	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.892	-0.927	42.873	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	110	GLY	0	-0.046	-0.027	44.083	0.000	0.000	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.944	-0.969	46.039	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	112	PHE	0	-0.040	-0.029	45.267	0.000	0.000	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.027	-0.001	46.463	0.000	0.000	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.019	0.008	47.527	0.001	0.001	0.000	0.000	0.000	0.000
79	A	115	ALA	0	0.032	0.016	48.514	0.000	0.000	0.000	0.000	0.000	0.000
80	A	116	LEU	0	-0.018	-0.001	48.839	0.000	0.000	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.011	-0.016	49.528	0.001	0.001	0.000	0.000	0.000	0.000
82	A	118	ASN	0	-0.026	-0.042	52.123	0.001	0.001	0.000	0.000	0.000	0.000
83	A	119	PRO	0	0.049	0.072	54.605	0.000	0.000	0.000	0.000	0.000	0.000
84	A	120	HIS	1	0.811	0.884	56.966	0.001	0.001	0.000	0.000	0.000	0.000
85	A	121	ILE	0	0.040	0.026	60.618	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.088	-0.030	63.899	0.001	0.001	0.000	0.000	0.000	0.000
87	A	123	LEU	0	0.040	0.007	66.561	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	MLY	1	0.914	0.964	68.177	0.002	0.002	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.024	-0.026	72.583	0.000	0.000	0.000	0.000	0.000	0.000
90	A	126	ASN	0	-0.079	-0.045	76.300	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	VAL	0	0.014	0.001	79.426	0.000	0.000	0.000	0.000	0.000	0.000
92	A	128	MLY	1	0.941	0.978	81.848	0.002	0.002	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.049	-0.042	85.457	0.000	0.000	0.000	0.000	0.000	0.000
94	A	130	ALA	0	0.024	0.003	84.975	0.000	0.000	0.000	0.000	0.000	0.000
95	A	131	SER	0	0.020	-0.007	82.889	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	LEU	0	-0.051	-0.018	80.985	0.000	0.000	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.795	-0.879	79.391	0.001	0.001	0.000	0.000	0.000	0.000
98	A	134	CYS	0	-0.091	-0.062	76.275	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	SER	0	0.000	-0.037	73.595	0.000	0.000	0.000	0.000	0.000	0.000
100	A	136	LEU	0	-0.037	-0.014	68.224	0.000	0.000	0.000	0.000	0.000	0.000
101	A	137	SER	0	-0.033	-0.001	69.396	0.000	0.000	0.000	0.000	0.000	0.000
102	A	138	ILE	0	0.039	0.001	63.525	0.000	0.000	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.850	-0.941	64.760	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	140	ALA	0	0.018	0.021	59.784	0.000	0.000	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.871	-0.970	60.916	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	142	ASN	0	0.057	0.035	55.405	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	THR	0	-0.022	-0.010	56.843	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	SER	0	-0.027	-0.006	55.852	0.000	0.000	0.000	0.000	0.000	0.000
109	A	145	MLY	1	0.924	0.967	53.358	0.003	0.003	0.000	0.000	0.000	0.000
110	A	146	MLY	1	0.866	0.946	59.390	0.003	0.003	0.000	0.000	0.000	0.000
111	A	147	GLU	-1	-0.945	-0.963	58.473	0.000	0.000	0.000	0.000	0.000	0.000
112	A	148	ALA	0	0.038	0.012	62.192	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.027	-0.020	63.319	0.001	0.001	0.000	0.000	0.000	0.000
114	A	150	SER	0	0.030	0.009	65.620	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	151	SER	0	-0.025	0.001	67.300	0.000	0.000	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.846	-0.887	69.585	0.001	0.001	0.000	0.000	0.000	0.000
117	A	153	PHE	0	-0.027	-0.029	71.345	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	THR	0	-0.005	-0.018	74.541	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	LEU	0	-0.033	0.002	74.913	0.000	0.000	0.000	0.000	0.000	0.000
120	A	156	SER	0	0.001	-0.016	78.273	0.000	0.000	0.000	0.000	0.000	0.000
121	A	157	THR	0	-0.008	-0.006	79.711	0.000	0.000	0.000	0.000	0.000	0.000
122	A	158	VAL	0	-0.025	-0.004	79.342	0.000	0.000	0.000	0.000	0.000	0.000
123	A	159	SER	0	-0.016	-0.006	75.657	0.000	0.000	0.000	0.000	0.000	0.000
124	A	160	PRO	0	0.011	0.034	76.042	0.000	0.000	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.001	0.013	71.306	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	162	ILE	0	-0.003	0.004	69.298	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	TRP	0	0.031	0.011	60.365	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	164	ILE	0	-0.006	-0.009	64.280	0.001	0.001	0.000	0.000	0.000	0.000
129	A	165	GLY	0	0.051	0.014	61.184	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	166	PRO	0	0.045	0.047	57.019	0.000	0.000	0.000	0.000	0.000	0.000
131	A	167	LEU	0	-0.017	-0.017	54.719	0.001	0.001	0.000	0.000	0.000	0.000
132	A	168	ASP	-1	-0.913	-0.962	59.429	0.003	0.003	0.000	0.000	0.000	0.000
133	A	169	PRO	0	-0.006	0.008	61.274	0.000	0.000	0.000	0.000	0.000	0.000
134	A	170	MLY	1	0.901	0.952	60.600	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	171	THR	0	0.014	-0.003	64.302	0.000	0.000	0.000	0.000	0.000	0.000
136	A	172	ASP	-1	-0.869	-0.939	66.955	0.003	0.003	0.000	0.000	0.000	0.000
137	A	173	ALA	0	-0.093	-0.037	69.012	0.000	0.000	0.000	0.000	0.000	0.000
138	A	174	PHE	0	0.008	-0.011	66.656	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	MLY	1	0.963	0.997	69.837	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	176	PHE	0	0.018	0.012	62.590	0.000	0.000	0.000	0.000	0.000	0.000
141	A	177	VAL	0	-0.057	-0.035	67.102	0.000	0.000	0.000	0.000	0.000	0.000
142	A	178	MLY	1	0.910	0.969	60.063	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.023	-0.036	62.875	0.000	0.000	0.000	0.000	0.000	0.000
144	A	180	GLU	-1	-0.867	-0.957	59.163	0.005	0.005	0.000	0.000	0.000	0.000
145	A	181	MLY	1	0.867	0.964	58.650	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	182	LEU	0	-0.026	-0.010	59.502	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	PRO	0	0.022	-0.006	54.518	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	184	GLY	0	0.055	0.038	55.148	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	ILE	0	-0.044	-0.023	56.267	0.000	0.000	0.000	0.000	0.000	0.000
150	A	186	VAL	0	-0.010	-0.012	54.182	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	187	GLN	0	-0.006	0.007	51.486	0.000	0.000	0.000	0.000	0.000	0.000
152	A	188	ILE	0	-0.066	-0.031	52.051	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	VAL	0	0.039	0.038	50.640	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	190	PRO	0	-0.073	-0.024	53.985	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	GLN	0	0.020	-0.006	55.603	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	MLY	1	0.830	0.933	58.884	0.005	0.005	0.000	0.000	0.000	0.000
157	A	193	ILE	0	0.021	0.009	59.775	0.001	0.001	0.000	0.000	0.000	0.000
158	A	194	HIS	0	-0.071	-0.039	63.639	0.000	0.000	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.008	-0.003	65.857	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	SER	0	-0.024	-0.029	69.210	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.009	0.010	72.568	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	SER	0	-0.021	-0.015	74.801	0.000	0.000	0.000	0.000	0.000	0.000
163	A	199	ALA	0	0.049	0.015	77.580	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.796	-0.907	80.374	0.000	0.000	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.022	-0.048	83.066	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	MLY	1	0.805	0.936	85.061	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	203	GLN	0	0.013	0.002	83.851	0.000	0.000	0.000	0.000	0.000	0.000
168	A	204	TRP	0	0.062	0.035	83.055	0.000	0.000	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.074	-0.048	86.350	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	ASN	0	-0.035	-0.022	89.897	0.000	0.000	0.000	0.000	0.000	0.000
171	A	207	ALA	0	-0.012	0.025	87.365	0.000	0.000	0.000	0.000	0.000	0.000
172	A	208	PRO	0	0.032	0.004	88.762	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	ALA	0	-0.013	-0.019	88.793	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.947	-0.972	87.500	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	211	ALA	0	-0.010	0.005	85.632	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	LEU	0	0.013	0.004	78.568	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	SER	0	-0.043	-0.022	80.713	0.000	0.000	0.000	0.000	0.000	0.000
178	A	214	GLU	-1	-0.855	-0.924	77.159	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	215	LEU	0	0.012	0.008	74.341	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	ARG	1	0.944	0.972	70.780	0.002	0.002	0.000	0.000	0.000	0.000
181	A	217	TYR	0	-0.028	-0.016	65.615	0.001	0.001	0.000	0.000	0.000	0.000
182	A	218	ALA	0	0.022	0.006	63.913	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	VAL	0	-0.017	0.003	59.894	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	GLU	-1	-0.891	-0.954	57.331	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	221	LEU	0	0.008	-0.016	54.558	0.001	0.001	0.000	0.000	0.000	0.000
186	A	222	PRO	0	-0.001	-0.006	52.735	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	223	LEU	0	0.064	0.044	47.740	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	THR	0	-0.053	-0.030	47.595	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.026	0.012	43.940	0.000	0.000	0.000	0.000	0.000	0.000
190	A	226	ALA	0	-0.016	0.001	46.778	0.001	0.001	0.000	0.000	0.000	0.000
191	A	227	PRO	0	0.050	0.007	44.896	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	228	GLU	-1	-0.955	-0.985	44.725	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	PHE	0	-0.100	-0.029	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	230	SER	0	0.012	-0.004	42.624	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	ALA	0	0.040	0.022	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	232	VAL	0	0.021	0.019	37.399	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	SER	0	-0.035	-0.011	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	234	VAL	0	0.006	0.005	34.524	0.001	0.001	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.874	-0.942	31.710	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	236	ARG	1	0.725	0.854	31.552	0.052	0.052	0.000	0.000	0.000	0.000
201	A	237	ILE	0	-0.036	-0.021	26.372	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.903	-0.963	29.016	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	239	ASP	-1	-0.922	-0.972	28.219	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	240	ALA	0	-0.047	-0.007	24.003	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	241	PHE	0	-0.093	-0.074	20.114	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	242	ASP	-1	-0.816	-0.910	22.963	-0.132	-0.132	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.914	-0.963	23.760	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	244	ASP	-1	-0.941	-0.962	24.676	-0.150	-0.150	0.000	0.000	0.000	0.000
209	A	245	PHE	0	-0.130	-0.071	19.236	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	246	VAL	0	-0.015	0.008	19.478	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.887	-0.942	20.031	-0.183	-0.183	0.000	0.000	0.000	0.000
212	A	248	TYR	0	-0.066	-0.047	12.875	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.022	-0.021	14.036	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	250	PHE	0	0.022	-0.009	15.174	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	251	SER	0	-0.037	-0.010	15.299	0.014	0.014	0.000	0.000	0.000	0.000
216	A	252	ASP	-1	-0.920	-0.991	13.853	-0.352	-0.352	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.021	0.025	11.750	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.048	-0.031	11.501	0.091	0.091	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.029	-0.001	12.088	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	256	ARG	1	0.978	1.013	10.712	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	ILE	0	0.039	0.024	15.803	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	258	TYR	0	-0.039	-0.028	13.335	0.014	0.014	0.000	0.000	0.000	0.000
223	A	259	GLY	0	-0.034	-0.023	18.829	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	260	GLU	-1	-0.912	-0.945	20.359	0.023	0.023	0.000	0.000	0.000	0.000
225	A	261	VAL	0	0.020	0.012	23.545	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	262	THR	0	-0.020	-0.011	27.070	0.005	0.005	0.000	0.000	0.000	0.000
227	A	263	ASN	0	0.060	0.017	30.033	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	264	GLU	-1	-0.932	-0.968	33.509	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	265	MET	0	-0.054	-0.005	36.639	0.001	0.001	0.000	0.000	0.000	0.000
230	A	266	PRO	0	-0.061	-0.016	38.357	0.002	0.002	0.000	0.000	0.000	0.000
231	A	267	PHE	0	0.019	-0.007	38.092	0.000	0.000	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.868	-0.932	35.877	0.012	0.012	0.000	0.000	0.000	0.000
233	A	269	MET	0	-0.015	-0.014	32.551	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	270	SER	0	-0.052	-0.026	31.878	0.002	0.002	0.000	0.000	0.000	0.000
235	A	271	ILE	0	-0.004	-0.015	28.208	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	272	GLU	-1	-0.847	-0.922	28.908	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	273	MET	0	-0.049	-0.007	23.299	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	274	VAL	0	0.024	0.001	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	ILE	0	-0.007	0.008	23.966	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	276	MET	0	-0.020	0.009	27.566	0.003	0.003	0.000	0.000	0.000	0.000
241	A	277	ASP	-1	-0.738	-0.873	29.125	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	278	GLU	-1	-0.948	-0.984	30.597	-0.080	-0.080	0.000	0.000	0.000	0.000
243	A	279	ASN	0	-0.116	-0.054	32.621	0.006	0.006	0.000	0.000	0.000	0.000
244	A	280	ASN	0	-0.032	-0.010	34.091	0.004	0.004	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.022	-0.008	34.162	0.006	0.006	0.000	0.000	0.000	0.000
246	A	282	PRO	0	-0.010	-0.016	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	283	VAL	0	0.033	0.015	25.685	0.000	0.000	0.000	0.000	0.000	0.000
248	A	284	ASP	-1	-0.973	-0.986	28.932	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	285	ILE	0	-0.014	-0.015	21.877	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	286	GLN	0	-0.056	-0.022	26.355	0.005	0.005	0.000	0.000	0.000	0.000
251	A	287	PHE	0	0.013	-0.009	21.384	0.000	0.000	0.000	0.000	0.000	0.000
252	A	288	PRO	0	-0.074	-0.034	24.134	0.002	0.002	0.000	0.000	0.000	0.000
253	A	289	ALA	0	0.058	0.044	26.428	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	290	GLN	0	-0.033	-0.014	23.712	0.010	0.010	0.000	0.000	0.000	0.000
255	A	291	GLU	-1	-0.873	-0.918	27.444	0.006	0.006	0.000	0.000	0.000	0.000
256	A	292	VAL	0	0.007	-0.002	27.993	0.004	0.004	0.000	0.000	0.000	0.000
257	A	293	MLY	1	0.878	0.957	30.458	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	294	GLY	0	-0.025	-0.006	32.531	0.003	0.003	0.000	0.000	0.000	0.000
259	A	295	GLN	0	-0.029	-0.029	33.366	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	296	SER	0	0.024	0.013	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	297	GLY	0	-0.015	0.003	26.944	0.004	0.004	0.000	0.000	0.000	0.000
262	A	298	GLU	-1	-0.953	-0.967	20.170	0.029	0.029	0.000	0.000	0.000	0.000
263	A	299	VAL	0	0.002	0.012	22.571	0.002	0.002	0.000	0.000	0.000	0.000
264	A	300	ILE	0	-0.067	-0.066	17.732	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	301	PHE	0	0.040	0.024	20.005	0.005	0.005	0.000	0.000	0.000	0.000
266	A	302	GLU	-1	-0.936	-0.985	16.008	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	303	ILE	0	0.034	0.026	17.273	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	304	THR	0	0.047	0.016	16.614	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	305	MLY	1	0.904	0.951	14.832	0.138	0.138	0.000	0.000	0.000	0.000
270	A	306	GLU	-1	-0.978	-1.001	16.974	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	307	ASP	-1	-0.797	-0.899	20.381	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	308	MET	0	-0.078	-0.003	13.788	0.006	0.006	0.000	0.000	0.000	0.000
273	A	309	PRO	0	-0.024	-0.028	18.859	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	310	MLY	1	0.885	0.944	21.211	0.068	0.068	0.000	0.000	0.000	0.000
275	A	311	MET	0	0.006	0.014	20.224	0.011	0.011	0.000	0.000	0.000	0.000
276	A	312	MLY	1	0.866	0.946	20.971	0.173	0.173	0.000	0.000	0.000	0.000
277	A	313	ASP	-1	-0.864	-0.925	23.471	-0.098	-0.098	0.000	0.000	0.000	0.000
278	A	314	ALA	0	-0.071	-0.032	23.598	0.010	0.010	0.000	0.000	0.000	0.000
279	A	315	ARG	1	0.872	0.933	25.566	0.105	0.105	0.000	0.000	0.000	0.000
280	A	316	HIS	0	0.079	0.055	27.148	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	317	ILE	0	-0.055	-0.034	23.507	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	318	ASP	-1	-0.757	-0.859	28.040	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	319	LEU	0	-0.068	-0.036	26.775	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	ASN	0	0.008	-0.002	30.640	0.000	0.000	0.000	0.000	0.000	0.000
285	A	321	LEU	0	-0.013	-0.024	31.695	0.003	0.003	0.000	0.000	0.000	0.000
286	A	322	HIS	0	-0.014	-0.011	33.851	0.002	0.002	0.000	0.000	0.000	0.000
287	A	323	LEU	0	-0.029	-0.013	36.332	0.003	0.003	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.012	-0.018	38.215	0.001	0.001	0.000	0.000	0.000	0.000
289	A	325	GLY	0	0.014	0.016	40.285	0.000	0.000	0.000	0.000	0.000	0.000
290	A	326	ARG	1	0.827	0.913	36.314	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	327	ASP	-1	-0.929	-0.980	42.537	0.009	0.009	0.000	0.000	0.000	0.000
292	A	328	GLN	0	-0.035	-0.019	41.319	0.001	0.001	0.000	0.000	0.000	0.000
293	A	329	GLY	0	-0.013	0.002	45.466	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	GLU	-1	-0.927	-0.965	41.442	0.007	0.007	0.000	0.000	0.000	0.000
295	A	331	ALA	0	-0.021	-0.013	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	332	LEU	0	0.046	0.025	42.321	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	MLY	1	0.899	0.934	43.884	0.000	0.000	0.000	0.000	0.000	0.000
298	A	334	MLY	1	0.878	0.933	43.618	0.010	0.010	0.000	0.000	0.000	0.000
299	A	335	GLY	0	-0.047	-0.031	41.532	0.001	0.001	0.000	0.000	0.000	0.000
300	A	336	GLN	0	0.028	0.031	39.365	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	337	MLY	1	0.967	0.979	34.580	0.013	0.013	0.000	0.000	0.000	0.000
302	A	338	THR	0	-0.013	-0.009	31.537	0.003	0.003	0.000	0.000	0.000	0.000
303	A	339	THR	0	-0.076	-0.020	27.767	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	340	PHE	0	0.040	0.007	26.405	0.005	0.005	0.000	0.000	0.000	0.000
305	A	341	ASN	0	0.004	-0.006	23.173	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.002	0.002	20.761	0.005	0.005	0.000	0.000	0.000	0.000
307	A	343	MLY	1	0.872	0.945	15.017	0.044	0.044	0.000	0.000	0.000	0.000
308	A	344	LEU	0	0.068	0.041	15.053	0.017	0.017	0.000	0.000	0.000	0.000
309	A	345	MLY	1	0.850	0.938	6.963	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	346	MLY	1	0.902	0.970	10.549	0.644	0.644	0.000	0.000	0.000	0.000
311	A	347	GLU	-1	-0.897	-0.962	7.188	-0.233	-0.233	0.000	0.000	0.000	0.000
312	A	348	GLY	0	-0.028	-0.005	6.832	0.164	0.164	0.000	0.000	0.000	0.000
313	A	349	GLY	0	0.018	-0.005	8.346	0.159	0.159	0.000	0.000	0.000	0.000
314	A	350	ILE	0	-0.102	-0.046	9.710	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	351	NME	0	-0.007	0.016	7.600	0.119	0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )