FMO DATABASE

FMODB ID: 4NMKN

Calculation Name: 1ML0-A-Xray315

Preferred Name: C-C motif chemokine 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ML0

Chain ID: A

ChEMBL ID: CHEMBL1649052

UniProt ID: P13500

Base Structure: X-ray

Registration Date: 2021-09-06

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	367
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5858232.554447
FMO2-HF: Nuclear repulsion	5711109.420886
FMO2-HF: Total energy	-147123.133561
FMO2-MP2: Total energy	-147539.311621

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
0.678	1.426	-0.005	-0.356	-0.387	0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.019

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	13	SER	0	0.036	0.010	3.877	0.692	1.440	-0.005	-0.356	-0.387	0.001
4	A	14	SER	0	-0.036	-0.027	6.375	0.256	0.256	0.000	0.000	0.000	0.000
5	A	15	GLY	0	-0.010	-0.010	6.442	-0.260	-0.260	0.000	0.000	0.000	0.000
6	A	16	VAL	0	-0.012	0.003	8.020	0.083	0.083	0.000	0.000	0.000	0.000
7	A	17	SER	0	0.037	0.028	7.687	0.053	0.053	0.000	0.000	0.000	0.000
8	A	18	THR	0	-0.018	-0.026	10.194	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	19	GLN	0	0.001	-0.002	12.816	0.075	0.075	0.000	0.000	0.000	0.000
10	A	20	SER	0	0.002	0.024	15.085	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	21	VAL	0	-0.010	0.012	18.311	0.017	0.017	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.811	-0.888	20.461	0.101	0.101	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.021	-0.017	23.452	0.005	0.005	0.000	0.000	0.000	0.000
14	A	24	SER	0	-0.016	-0.016	25.344	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	25	GLN	0	-0.140	-0.056	23.120	0.009	0.009	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.004	0.017	21.051	0.016	0.016	0.000	0.000	0.000	0.000
17	A	27	LYS	1	0.888	0.940	24.083	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.834	0.901	26.064	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.088	0.046	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	30	ASP	-1	-0.905	-0.967	26.439	0.081	0.081	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.881	-0.945	29.482	0.064	0.064	0.000	0.000	0.000	0.000
22	A	32	ILE	0	0.032	0.021	24.121	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	33	GLN	0	0.003	-0.001	26.307	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.034	0.000	27.529	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	35	HIS	1	0.845	0.893	30.831	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	47	CYS	0	-0.072	-0.033	26.498	0.004	0.004	0.000	0.000	0.000	0.000
27	A	37	LEU	0	-0.011	-0.003	23.172	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.006	0.013	27.121	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	39	PRO	0	-0.080	-0.039	30.668	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.019	-0.004	33.088	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.767	-0.870	35.457	0.040	0.040	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.040	-0.009	35.460	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.917	-0.967	36.189	0.030	0.030	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.058	0.025	31.480	0.003	0.003	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.006	0.014	32.682	0.005	0.005	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.870	-0.941	34.132	0.044	0.044	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.025	0.010	29.523	0.007	0.007	0.000	0.000	0.000	0.000
38	A	49	GLY	0	-0.044	-0.025	30.264	0.004	0.004	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.087	-0.042	28.980	0.003	0.003	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.044	0.016	24.199	0.009	0.009	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.966	1.007	26.257	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.869	-0.926	28.078	0.089	0.089	0.000	0.000	0.000	0.000
43	A	54	VAL	0	-0.027	-0.018	23.720	0.004	0.004	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.025	-0.005	21.316	0.011	0.011	0.000	0.000	0.000	0.000
45	A	56	SER	0	-0.060	-0.017	22.845	0.004	0.004	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.779	0.908	24.840	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	58	ASN	0	-0.015	-0.013	18.630	0.021	0.021	0.000	0.000	0.000	0.000
48	A	59	LEU	0	0.046	0.043	17.390	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	HIS	0	0.050	0.023	14.743	0.017	0.017	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.840	-0.951	16.530	0.175	0.175	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.034	0.003	18.546	0.009	0.009	0.000	0.000	0.000	0.000
52	A	63	GLN	0	-0.011	-0.004	10.797	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.026	-0.010	15.017	0.021	0.021	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.008	-0.010	17.167	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	195	CYS	0	-0.071	-0.011	14.652	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	67	ASN	0	0.057	0.039	15.976	0.020	0.020	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.004	-0.012	14.142	0.009	0.009	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.905	0.982	8.217	-0.501	-0.501	0.000	0.000	0.000	0.000
59	A	70	ASN	0	-0.047	-0.013	11.289	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.914	0.996	6.044	0.083	0.083	0.000	0.000	0.000	0.000
61	A	72	MET	0	-0.021	-0.009	10.253	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.029	0.009	11.367	0.029	0.029	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.040	-0.034	11.880	0.006	0.006	0.000	0.000	0.000	0.000
64	A	75	PRO	0	-0.032	-0.023	15.140	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	76	TRP	0	0.010	0.035	15.838	0.023	0.023	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.025	-0.016	18.817	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.030	0.012	22.497	0.010	0.010	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.058	-0.011	24.815	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.877	-0.952	27.528	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-1.045	-1.027	30.151	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.090	-0.050	30.803	0.004	0.004	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.022	0.036	28.354	0.004	0.004	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.026	-0.021	26.152	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLU	-1	-0.740	-0.820	21.143	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	86	ILE	0	-0.021	-0.042	22.022	0.007	0.007	0.000	0.000	0.000	0.000
76	A	87	ILE	0	-0.010	0.017	15.991	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.044	-0.033	19.499	0.016	0.016	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.038	0.001	18.706	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.830	0.928	19.665	0.070	0.070	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.054	0.038	16.319	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	92	PRO	0	-0.011	0.010	15.760	0.006	0.006	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.002	-0.009	18.795	0.010	0.010	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.041	0.034	19.366	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.014	0.019	21.239	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.011	0.009	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.034	0.020	27.874	0.005	0.005	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.058	-0.048	28.737	0.005	0.005	0.000	0.000	0.000	0.000
88	A	99	THR	0	-0.015	0.003	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.016	0.001	35.947	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.041	-0.018	38.211	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.086	-0.041	33.881	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.876	-0.928	35.466	0.020	0.020	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.037	-0.033	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	VAL	0	-0.030	-0.010	26.563	0.003	0.003	0.000	0.000	0.000	0.000
95	A	106	ARG	1	0.790	0.868	28.135	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.050	-0.016	23.822	0.007	0.007	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.019	0.003	21.839	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.041	-0.012	20.879	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	VAL	0	0.013	0.003	17.189	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.011	0.024	17.634	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.896	-0.963	13.739	0.236	0.236	0.000	0.000	0.000	0.000
102	A	113	SER	0	0.043	0.011	14.137	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.108	-0.049	10.086	0.055	0.055	0.000	0.000	0.000	0.000
104	A	115	THR	0	-0.020	-0.003	14.191	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	116	PRO	0	-0.033	0.005	17.017	0.009	0.009	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.982	-0.997	17.967	0.045	0.045	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.961	-0.978	20.345	0.021	0.021	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.064	-0.042	23.269	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.009	0.005	23.039	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.959	-0.971	25.196	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.921	-0.959	25.174	0.003	0.003	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.971	-0.996	25.999	0.032	0.032	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.022	-0.012	18.957	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	125	TYR	0	0.014	0.001	22.960	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	ALA	0	-0.025	-0.017	21.389	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	127	TYR	0	-0.023	0.014	23.418	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.001	-0.005	21.556	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.894	-0.957	24.236	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	130	LEU	0	-0.008	-0.017	23.084	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	131	GLN	0	0.040	0.038	26.426	0.004	0.004	0.000	0.000	0.000	0.000
121	A	132	THR	0	-0.033	-0.064	28.251	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.975	-0.994	30.798	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	134	LEU	0	-0.040	-0.009	33.653	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.036	0.026	33.791	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	THR	0	0.018	0.028	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	137	PHE	0	-0.009	-0.010	29.232	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	GLY	0	0.053	0.022	28.781	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.085	-0.040	25.355	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	SER	0	0.024	0.019	28.418	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.838	-0.937	29.875	0.026	0.026	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.935	-0.962	31.867	0.025	0.025	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.096	-0.052	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.029	-0.005	27.204	0.006	0.006	0.000	0.000	0.000	0.000
134	A	145	VAL	0	-0.043	-0.026	26.040	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	PHE	0	-0.008	-0.043	22.314	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	THR	0	-0.001	0.011	24.635	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	SER	0	-0.045	-0.016	21.652	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.869	-0.933	22.319	0.068	0.068	0.000	0.000	0.000	0.000
139	A	150	TYR	0	0.029	0.002	18.184	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.021	-0.014	17.840	0.020	0.020	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.024	-0.003	20.042	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.026	-0.011	21.213	0.007	0.007	0.000	0.000	0.000	0.000
143	A	154	TRP	0	0.051	0.029	21.942	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	MET	0	-0.003	0.003	25.072	0.008	0.008	0.000	0.000	0.000	0.000
145	A	156	ILE	0	0.008	-0.006	27.294	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.789	-0.866	28.899	0.035	0.035	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.028	-0.017	27.453	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	159	PRO	0	0.007	0.008	31.379	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	LYS	1	1.018	1.002	29.739	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.045	-0.012	30.000	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	TYR	0	-0.027	-0.027	30.407	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.016	0.003	24.656	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.700	-0.836	25.555	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.026	-0.040	23.856	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.021	-0.008	25.639	0.002	0.002	0.000	0.000	0.000	0.000
156	A	167	MET	0	-0.044	0.005	24.437	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.108	-0.058	23.910	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	169	THR	0	0.007	0.000	19.939	0.011	0.011	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.858	0.923	21.791	0.020	0.020	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.037	0.024	19.604	0.010	0.010	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.018	0.012	21.509	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	173	PHE	0	-0.022	-0.019	17.986	0.010	0.010	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.003	-0.008	22.902	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.782	-0.882	21.505	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	176	GLN	0	-0.137	-0.107	18.127	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	177	TRP	0	0.006	0.002	17.252	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	178	PRO	0	0.071	0.025	13.890	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	179	GLY	0	-0.015	-0.007	10.361	0.039	0.039	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.011	0.012	11.297	0.047	0.047	0.000	0.000	0.000	0.000
170	A	181	LYS	1	0.839	0.925	9.698	-0.288	-0.288	0.000	0.000	0.000	0.000
171	A	182	VAL	0	0.045	0.032	13.730	0.018	0.018	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.081	-0.053	14.428	0.012	0.012	0.000	0.000	0.000	0.000
173	A	184	VAL	0	0.029	0.013	16.444	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.026	-0.027	18.080	0.004	0.004	0.000	0.000	0.000	0.000
175	A	186	ILE	0	0.026	-0.004	19.874	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	187	PRO	0	0.021	0.037	21.816	0.005	0.005	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.001	-0.017	21.754	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.032	-0.025	25.694	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.029	0.018	26.387	0.006	0.006	0.000	0.000	0.000	0.000
180	A	191	THR	0	0.007	0.006	26.033	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	PHE	0	-0.066	-0.034	19.306	0.007	0.007	0.000	0.000	0.000	0.000
182	A	193	THR	0	0.038	0.002	19.314	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	194	TRP	0	-0.022	-0.017	16.313	0.017	0.017	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.053	0.025	14.527	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.881	-0.973	9.998	0.219	0.219	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.019	-0.015	13.184	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	199	GLY	0	0.016	0.003	10.501	0.039	0.039	0.000	0.000	0.000	0.000
188	A	200	ALA	0	0.035	0.034	11.564	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	201	ILE	0	-0.106	-0.040	10.644	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.046	-0.007	13.153	0.033	0.033	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.854	-0.911	15.992	-0.120	-0.120	0.000	0.000	0.000	0.000
192	A	204	GLU	-1	-0.998	-0.993	18.156	-0.202	-0.202	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.042	-0.032	14.728	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.026	0.032	16.716	0.027	0.027	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.016	-0.004	15.524	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.031	-0.003	10.977	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.021	0.021	11.913	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.061	0.013	11.360	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	211	LEU	0	-0.039	-0.003	12.174	0.021	0.021	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.014	-0.014	14.227	0.050	0.050	0.000	0.000	0.000	0.000
201	A	213	ALA	0	-0.016	-0.010	16.738	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.916	0.952	20.360	0.049	0.049	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.056	-0.041	23.648	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.043	0.044	26.601	0.006	0.006	0.000	0.000	0.000	0.000
205	A	217	VAL	0	0.003	-0.017	29.380	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	264	CYS	0	-0.055	-0.012	31.683	0.002	0.002	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.971	0.995	32.623	0.040	0.040	0.000	0.000	0.000	0.000
208	A	220	ASN	0	-0.033	-0.031	35.933	0.002	0.002	0.000	0.000	0.000	0.000
209	A	221	SER	0	0.080	0.032	39.001	0.000	0.000	0.000	0.000	0.000	0.000
210	A	222	ALA	0	0.030	0.017	40.287	0.002	0.002	0.000	0.000	0.000	0.000
211	A	223	ARG	1	0.753	0.859	39.946	0.022	0.022	0.000	0.000	0.000	0.000
212	A	224	TYR	0	-0.008	-0.005	37.314	0.000	0.000	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.012	0.012	42.884	0.002	0.002	0.000	0.000	0.000	0.000
214	A	226	THR	0	-0.022	-0.006	45.939	0.001	0.001	0.000	0.000	0.000	0.000
215	A	227	SER	0	0.084	-0.005	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.939	0.982	47.592	0.014	0.014	0.000	0.000	0.000	0.000
217	A	229	PHE	0	-0.038	-0.036	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	CYS	0	0.019	0.062	43.624	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.857	-0.941	43.588	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	232	VAL	0	-0.074	-0.031	42.826	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	233	ASP	-1	-0.823	-0.860	39.732	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	234	GLY	0	0.011	0.016	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	262	CYS	0	-0.127	-0.044	34.150	0.001	0.001	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.075	0.010	41.365	0.001	0.001	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.029	-0.004	43.101	0.000	0.000	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.954	-0.961	44.584	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	239	THR	0	-0.066	-0.035	39.642	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	GLY	0	0.075	0.043	39.449	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	MET	0	-0.124	-0.044	39.190	0.000	0.000	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.899	-0.962	34.671	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	243	LYS	1	0.919	0.962	34.927	0.024	0.024	0.000	0.000	0.000	0.000
232	A	244	MET	0	-0.019	-0.019	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.051	-0.026	28.846	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.048	-0.015	23.637	0.004	0.004	0.000	0.000	0.000	0.000
235	A	247	LEU	0	-0.052	-0.015	22.120	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	248	THR	0	-0.001	0.019	17.759	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	249	PRO	0	-0.002	-0.005	17.613	0.003	0.003	0.000	0.000	0.000	0.000
238	A	250	PHE	0	-0.011	-0.021	19.662	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	GLY	0	-0.008	-0.002	17.024	0.002	0.002	0.000	0.000	0.000	0.000
240	A	252	GLY	0	-0.038	-0.012	14.985	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	253	PRO	0	0.010	0.002	12.014	0.003	0.003	0.000	0.000	0.000	0.000
242	A	254	PRO	0	-0.001	0.010	13.574	0.004	0.004	0.000	0.000	0.000	0.000
243	A	255	GLN	0	-0.024	-0.009	15.229	0.003	0.003	0.000	0.000	0.000	0.000
244	A	256	GLN	0	-0.033	-0.024	18.208	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	257	ALA	0	0.047	0.021	20.644	0.012	0.012	0.000	0.000	0.000	0.000
246	A	258	LYS	1	0.945	0.957	22.290	0.014	0.014	0.000	0.000	0.000	0.000
247	A	259	MET	0	0.017	0.020	25.716	0.005	0.005	0.000	0.000	0.000	0.000
248	A	260	ASN	0	0.063	0.025	28.126	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	261	THR	0	0.015	0.005	31.891	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	PRO	0	0.038	0.007	33.989	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	TYR	0	-0.027	-0.053	37.830	0.001	0.001	0.000	0.000	0.000	0.000
252	A	266	TYR	0	-0.024	-0.070	39.666	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	LYS	1	0.771	0.914	36.381	0.005	0.005	0.000	0.000	0.000	0.000
254	A	268	TYR	0	-0.045	-0.062	37.216	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	SER	0	-0.023	0.005	42.804	0.000	0.000	0.000	0.000	0.000	0.000
256	A	270	VAL	0	-0.019	-0.003	45.590	0.001	0.001	0.000	0.000	0.000	0.000
257	A	271	SER	0	-0.077	-0.045	48.464	0.000	0.000	0.000	0.000	0.000	0.000
258	A	272	PRO	0	-0.009	-0.014	48.691	0.000	0.000	0.000	0.000	0.000	0.000
259	A	273	LEU	0	0.006	0.014	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	274	PRO	0	0.008	0.011	45.029	0.001	0.001	0.000	0.000	0.000	0.000
261	A	275	ALA	0	0.025	0.058	45.265	0.000	0.000	0.000	0.000	0.000	0.000
262	A	276	MET	0	-0.003	-0.001	40.614	0.000	0.000	0.000	0.000	0.000	0.000
263	A	277	ASP	-1	-0.889	-0.936	40.840	0.012	0.012	0.000	0.000	0.000	0.000
264	A	278	HIS	0	-0.106	-0.066	35.971	0.001	0.001	0.000	0.000	0.000	0.000
265	A	279	LEU	0	0.014	0.005	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	280	ILE	0	0.029	0.016	30.815	0.003	0.003	0.000	0.000	0.000	0.000
267	A	281	LEU	0	-0.013	-0.019	29.915	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	282	ALA	0	0.006	-0.014	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	283	ASP	-1	-0.951	-0.959	26.467	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	284	LEU	0	0.038	0.010	19.159	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	285	ALA	0	0.000	0.001	22.708	0.007	0.007	0.000	0.000	0.000	0.000
272	A	286	GLY	0	0.042	0.014	20.151	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	287	LEU	0	0.001	-0.001	19.116	0.006	0.006	0.000	0.000	0.000	0.000
274	A	288	ASP	-1	-0.871	-0.944	20.175	0.045	0.045	0.000	0.000	0.000	0.000
275	A	289	SER	0	-0.091	-0.047	17.317	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	LEU	0	-0.036	0.000	13.772	0.011	0.011	0.000	0.000	0.000	0.000
277	A	291	THR	0	0.019	-0.006	12.730	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	SER	0	-0.028	0.007	12.525	0.018	0.018	0.000	0.000	0.000	0.000
279	A	293	PRO	0	-0.022	-0.007	14.644	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	294	VAL	0	0.016	0.022	16.433	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	TYR	0	-0.019	-0.053	17.199	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	296	VAL	0	-0.014	-0.018	20.478	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	297	MET	0	-0.042	0.008	23.255	0.005	0.005	0.000	0.000	0.000	0.000
284	A	298	ALA	0	0.023	0.009	24.937	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	299	ALA	0	0.017	0.016	28.447	0.003	0.003	0.000	0.000	0.000	0.000
286	A	300	TYR	0	-0.010	-0.027	30.411	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	301	PHE	0	0.026	0.012	34.177	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ASP	-1	-0.888	-0.960	37.590	0.016	0.016	0.000	0.000	0.000	0.000
289	A	303	SER	0	-0.018	-0.010	39.757	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	304	THR	0	-0.085	-0.016	42.400	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	HIS	0	0.032	0.027	44.908	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	GLU	-1	-0.888	-0.945	44.685	0.008	0.008	0.000	0.000	0.000	0.000
293	A	307	ASN	0	-0.015	-0.016	48.456	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	PRO	0	0.073	0.036	50.394	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	VAL	0	-0.051	-0.023	51.693	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	310	ARG	1	0.823	0.891	48.275	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	311	PRO	0	0.047	0.007	45.947	0.001	0.001	0.000	0.000	0.000	0.000
298	A	312	SER	0	0.027	0.025	42.699	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	SER	0	0.051	0.040	39.698	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	LYS	1	0.960	0.972	37.108	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	315	LEU	0	-0.019	-0.006	31.715	0.000	0.000	0.000	0.000	0.000	0.000
302	A	316	TYR	0	-0.018	-0.009	33.030	0.004	0.004	0.000	0.000	0.000	0.000
303	A	317	HIS	0	0.051	0.009	27.676	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	CYS	0	-0.115	-0.028	28.911	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	ALA	0	0.015	0.000	23.594	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	320	LEU	0	-0.043	0.003	25.421	0.004	0.004	0.000	0.000	0.000	0.000
307	A	321	GLN	0	0.008	-0.020	20.682	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	322	MET	0	-0.023	0.019	22.243	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	323	THR	0	0.019	-0.007	20.240	0.015	0.015	0.000	0.000	0.000	0.000
310	A	324	SER	0	0.020	0.018	20.531	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	325	HIS	0	-0.017	-0.024	22.120	0.019	0.019	0.000	0.000	0.000	0.000
312	A	326	ASP	-1	-0.919	-0.957	24.357	0.082	0.082	0.000	0.000	0.000	0.000
313	A	327	GLY	0	-0.028	-0.014	23.511	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	328	VAL	0	-0.037	-0.009	24.525	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	329	TRP	0	0.009	0.010	18.235	0.010	0.010	0.000	0.000	0.000	0.000
316	A	330	THR	0	-0.056	-0.047	25.299	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	331	SER	0	0.001	-0.021	25.592	0.005	0.005	0.000	0.000	0.000	0.000
318	A	332	THR	0	-0.031	0.015	25.582	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	333	SER	0	0.008	-0.013	28.376	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	334	SER	0	0.030	0.015	31.378	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	GLU	-1	-0.959	-0.973	33.375	0.033	0.033	0.000	0.000	0.000	0.000
322	A	336	GLN	0	0.002	0.007	35.167	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	338	PRO	0	0.036	0.027	32.720	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	ILE	0	-0.010	-0.012	28.004	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.964	0.958	30.589	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	341	LEU	0	0.001	0.006	24.519	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	342	VAL	0	-0.040	-0.027	28.667	0.002	0.002	0.000	0.000	0.000	0.000
328	A	343	GLU	-1	-0.880	-0.921	28.322	0.031	0.031	0.000	0.000	0.000	0.000
329	A	344	GLY	0	-0.035	-0.040	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	345	GLN	0	0.008	0.006	30.386	0.003	0.003	0.000	0.000	0.000	0.000
331	A	346	SER	0	-0.004	-0.006	28.813	0.001	0.001	0.000	0.000	0.000	0.000
332	A	347	GLN	0	0.061	0.014	26.486	0.006	0.006	0.000	0.000	0.000	0.000
333	A	348	ASN	0	0.041	0.039	23.133	0.008	0.008	0.000	0.000	0.000	0.000
334	A	349	VAL	0	-0.022	-0.024	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	350	LEU	0	0.027	0.046	22.555	0.005	0.005	0.000	0.000	0.000	0.000
336	A	351	GLN	0	0.004	-0.016	25.926	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	352	VAL	0	0.051	0.041	25.950	0.005	0.005	0.000	0.000	0.000	0.000
338	A	353	ARG	1	0.864	0.942	28.850	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	354	VAL	0	0.050	0.020	32.516	0.002	0.002	0.000	0.000	0.000	0.000
340	A	355	ALA	0	0.062	0.036	35.131	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	356	PRO	0	0.055	0.032	38.908	0.000	0.000	0.000	0.000	0.000	0.000
342	A	357	THR	0	0.003	-0.020	40.474	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	358	SER	0	-0.048	-0.022	37.183	0.001	0.001	0.000	0.000	0.000	0.000
344	A	359	MET	0	-0.018	0.014	33.788	0.000	0.000	0.000	0.000	0.000	0.000
345	A	360	PRO	0	0.001	0.012	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	361	ASN	0	0.013	0.014	38.489	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	362	LEU	0	-0.037	-0.020	31.907	0.002	0.002	0.000	0.000	0.000	0.000
348	A	363	VAL	0	0.004	0.009	31.935	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	364	GLY	0	0.036	-0.005	29.080	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	365	VAL	0	-0.043	-0.017	26.280	0.005	0.005	0.000	0.000	0.000	0.000
351	A	366	SER	0	-0.033	-0.052	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	367	LEU	0	-0.024	0.005	19.957	0.010	0.010	0.000	0.000	0.000	0.000
353	A	368	MET	0	-0.032	-0.019	16.361	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	369	LEU	0	0.041	0.013	15.202	0.021	0.021	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.936	-0.961	8.221	0.188	0.188	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.022	0.001	10.107	-0.047	-0.047	0.000	0.000	0.000	0.000
357	A	372	GLN	0	-0.041	-0.034	10.866	-0.054	-0.054	0.000	0.000	0.000	0.000
358	A	373	GLN	0	0.053	0.024	14.457	0.048	0.048	0.000	0.000	0.000	0.000
359	A	374	TYR	0	-0.024	-0.010	16.942	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	375	ARG	1	0.821	0.922	20.625	0.029	0.029	0.000	0.000	0.000	0.000
361	A	376	LEU	0	-0.024	-0.005	23.399	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.784	-0.893	26.764	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	378	TYR	0	-0.011	-0.016	29.569	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	379	PHE	0	-0.016	-0.018	30.833	0.002	0.002	0.000	0.000	0.000	0.000
365	A	380	GLY	0	0.024	0.026	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	381	ASP	-1	-0.863	-0.929	34.487	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	382	HIS	-1	-0.940	-0.970	29.336	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )