FMO DATABASE

FMODB ID: GNZV1

Calculation Name: 1ML0-A-Xray372

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: 2023-06-19

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	OptAll
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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5849623.843534
FMO2-HF: Nuclear repulsion	5702648.587503
FMO2-HF: Total energy	-146975.256031
FMO2-MP2: Total energy	-147390.427027

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:12:HIS)

Summations of interaction energy for fragment #1(A:12:HIS)

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.
-2.635	1.133	0.99	-1.942	-2.817	-0.009

Interaction energy analysis for fragmet #1(A:12:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	14	SER	0	-0.086	-0.046	2.492	-1.225	0.861	0.248	-1.010	-1.325	0.000
4	A	15	GLY	0	0.011	-0.001	2.743	-2.478	-1.016	0.744	-0.879	-1.326	-0.009
5	A	16	VAL	0	-0.050	-0.029	5.122	0.383	0.398	-0.001	-0.003	-0.012	0.000
6	A	17	SER	0	0.021	0.002	7.784	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.061	-0.049	9.922	0.053	0.053	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.008	-0.011	13.551	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	20	SER	0	0.033	0.026	16.307	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.011	0.016	19.458	0.019	0.019	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.790	-0.859	21.823	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.012	-0.016	24.799	0.011	0.011	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.058	-0.043	26.813	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	GLN	0	-0.132	-0.075	24.632	0.005	0.005	0.000	0.000	0.000	0.000
15	A	26	ILE	0	-0.004	0.024	22.106	0.010	0.010	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.874	0.916	25.087	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.807	0.866	26.983	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.069	0.033	26.335	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.855	-0.927	27.056	0.036	0.036	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.821	-0.886	30.270	0.050	0.050	0.000	0.000	0.000	0.000
21	A	32	ILE	0	0.033	0.002	24.686	0.000	0.000	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.018	-0.016	27.089	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.031	-0.006	28.168	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	35	HIS	1	0.807	0.877	30.886	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.061	-0.009	26.492	0.007	0.007	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.031	-0.001	23.068	0.004	0.004	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.005	-0.011	26.992	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	39	PRO	0	-0.066	-0.022	30.532	0.004	0.004	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.008	0.002	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.796	-0.874	35.492	0.040	0.040	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.034	-0.013	35.302	0.002	0.002	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.903	-0.929	35.583	0.051	0.051	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.057	0.026	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.036	-0.031	32.374	0.006	0.006	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.869	-0.945	34.087	0.055	0.055	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.073	0.030	29.495	0.007	0.007	0.000	0.000	0.000	0.000
37	A	49	GLY	0	-0.037	-0.008	30.419	0.005	0.005	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.070	-0.033	28.712	0.002	0.002	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.052	0.011	24.392	0.005	0.005	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.963	0.997	26.648	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.857	-0.900	28.816	0.081	0.081	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.006	-0.008	24.353	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.024	0.008	21.760	0.005	0.005	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.067	-0.051	23.644	0.012	0.012	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.717	0.862	25.806	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.038	-0.040	19.719	0.025	0.025	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.049	0.038	18.252	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.056	0.021	14.692	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.839	-0.899	17.160	0.134	0.134	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.028	0.005	18.806	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	63	GLN	0	0.039	0.005	11.811	0.044	0.044	0.000	0.000	0.000	0.000
52	A	64	GLY	0	0.009	0.014	15.907	0.000	0.000	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.010	-0.015	18.230	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	66	CYS	0	-0.077	-0.023	14.355	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	ASN	0	0.045	0.030	16.118	0.017	0.017	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.004	-0.016	13.504	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.836	0.926	9.393	-0.656	-0.656	0.000	0.000	0.000	0.000
58	A	70	ASN	0	-0.020	-0.010	9.523	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.869	0.944	4.512	-0.915	-0.710	-0.001	-0.050	-0.154	0.000
60	A	72	MET	0	-0.023	-0.021	7.340	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.058	0.039	7.368	0.030	0.030	0.000	0.000	0.000	0.000
62	A	74	VAL	0	-0.064	-0.038	8.096	0.016	0.016	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.009	-0.011	11.864	0.026	0.026	0.000	0.000	0.000	0.000
64	A	76	TRP	0	0.014	0.025	13.945	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.064	-0.040	16.337	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	78	SER	0	0.031	0.003	19.901	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.057	-0.033	22.347	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.870	-0.943	25.990	0.169	0.169	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-1.045	-1.025	27.951	0.109	0.109	0.000	0.000	0.000	0.000
70	A	82	LEU	0	-0.099	-0.055	28.837	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.021	0.035	26.826	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	84	GLN	0	-0.048	-0.024	24.855	0.001	0.001	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.741	-0.837	19.644	0.237	0.237	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.039	-0.027	20.338	0.000	0.000	0.000	0.000	0.000	0.000
75	A	87	ILE	0	0.016	0.018	14.209	0.016	0.016	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.048	-0.059	16.811	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.038	0.016	15.528	0.011	0.011	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.820	0.898	16.045	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	91	LEU	0	0.084	0.055	14.133	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.007	0.009	12.469	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	93	PHE	0	0.039	0.009	15.795	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.028	0.038	17.418	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	95	SER	0	-0.023	-0.012	18.847	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.014	0.005	22.690	0.011	0.011	0.000	0.000	0.000	0.000
85	A	97	GLY	0	0.044	0.033	25.491	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.014	-0.023	26.308	0.001	0.001	0.000	0.000	0.000	0.000
87	A	99	THR	0	-0.017	-0.014	30.092	0.000	0.000	0.000	0.000	0.000	0.000
88	A	100	PRO	0	-0.004	-0.015	33.624	0.002	0.002	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.028	-0.002	35.960	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.058	-0.042	32.740	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.815	-0.888	33.834	0.004	0.004	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.026	-0.019	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	105	VAL	0	-0.037	-0.023	25.809	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.789	0.855	27.834	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.039	-0.016	23.009	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.008	0.000	22.162	0.002	0.002	0.000	0.000	0.000	0.000
97	A	109	VAL	0	-0.023	-0.015	20.080	0.005	0.005	0.000	0.000	0.000	0.000
98	A	110	VAL	0	0.019	0.008	16.937	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.016	0.012	16.923	0.009	0.009	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.829	-0.918	13.493	0.397	0.397	0.000	0.000	0.000	0.000
101	A	113	SER	0	0.031	0.008	13.477	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	114	ASN	0	-0.101	-0.042	9.902	0.013	0.013	0.000	0.000	0.000	0.000
103	A	115	THR	0	-0.015	-0.008	13.944	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	116	PRO	0	-0.027	0.014	17.103	0.022	0.022	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.942	-0.980	17.811	0.327	0.327	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.981	-0.986	20.683	0.186	0.186	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.073	-0.043	22.559	0.004	0.004	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.009	0.007	22.916	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.952	-0.976	24.841	0.141	0.141	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.944	-0.978	24.259	0.183	0.183	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.962	-0.988	25.506	0.145	0.145	0.000	0.000	0.000	0.000
112	A	124	PHE	0	-0.026	-0.003	17.794	0.003	0.003	0.000	0.000	0.000	0.000
113	A	125	TYR	0	0.009	0.002	22.696	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	126	ALA	0	-0.001	-0.008	20.223	0.014	0.014	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.005	0.021	22.254	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	128	VAL	0	0.013	-0.001	20.374	0.010	0.010	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.856	-0.918	22.819	0.100	0.100	0.000	0.000	0.000	0.000
118	A	130	LEU	0	0.000	-0.008	21.063	0.004	0.004	0.000	0.000	0.000	0.000
119	A	131	GLN	0	0.038	0.031	24.336	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	THR	0	-0.020	-0.043	25.418	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.973	-0.992	28.066	0.025	0.025	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.032	-0.013	30.764	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	TYR	0	-0.006	0.004	31.581	0.001	0.001	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.021	0.011	27.479	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	PHE	0	0.011	0.007	27.162	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	GLY	0	0.033	0.020	26.860	0.007	0.007	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.074	-0.039	24.111	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	140	SER	0	0.014	-0.003	27.209	0.006	0.006	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.843	-0.943	29.403	0.108	0.108	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.937	-0.961	31.061	0.073	0.073	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.073	-0.029	28.467	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.018	0.001	27.079	0.004	0.004	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.057	-0.039	25.686	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	146	PHE	0	-0.015	-0.030	22.701	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	147	THR	0	0.021	0.016	24.656	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.083	-0.049	21.921	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.872	-0.940	22.446	0.181	0.181	0.000	0.000	0.000	0.000
138	A	150	TYR	0	0.052	0.016	17.982	0.005	0.005	0.000	0.000	0.000	0.000
139	A	151	MET	0	-0.042	-0.011	17.901	0.033	0.033	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.012	0.012	19.633	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.028	-0.019	20.635	0.013	0.013	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.047	0.017	20.867	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.030	0.000	24.498	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	ILE	0	0.022	0.011	26.283	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.789	-0.855	27.977	0.047	0.047	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.010	-0.008	25.943	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.009	0.000	29.851	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.959	0.980	27.111	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.057	-0.014	28.039	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	162	TYR	0	-0.008	-0.011	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	VAL	0	-0.033	-0.007	22.887	0.005	0.005	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.714	-0.840	22.989	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	165	VAL	0	-0.052	-0.046	20.137	0.010	0.010	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.007	0.004	22.488	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	167	MET	0	-0.016	0.032	22.407	0.009	0.009	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.098	-0.053	20.617	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	THR	0	-0.008	0.004	17.952	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.832	0.903	19.397	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.019	0.014	18.262	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	172	THR	0	0.011	0.009	20.004	0.014	0.014	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.012	0.004	16.450	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	174	LEU	0	0.001	-0.006	21.579	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.801	-0.895	20.637	0.244	0.244	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.119	-0.074	16.776	0.041	0.041	0.000	0.000	0.000	0.000
165	A	177	TRP	0	-0.015	-0.008	16.309	0.045	0.045	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.069	0.013	13.282	0.037	0.037	0.000	0.000	0.000	0.000
167	A	179	GLY	0	-0.022	-0.010	9.724	0.008	0.008	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.009	0.019	10.435	0.000	0.000	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.734	0.857	9.552	-0.508	-0.508	0.000	0.000	0.000	0.000
170	A	182	VAL	0	0.027	0.012	12.455	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.033	-0.013	13.900	0.018	0.018	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.005	0.002	15.482	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.025	-0.016	17.307	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	186	ILE	0	0.015	-0.008	19.224	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.053	0.040	21.333	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.012	-0.024	20.494	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.035	-0.036	24.571	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	190	SER	0	0.047	0.022	25.989	0.003	0.003	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.016	-0.004	26.382	0.005	0.005	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.058	-0.034	18.621	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	193	THR	0	0.039	0.013	19.419	0.003	0.003	0.000	0.000	0.000	0.000
182	A	194	TRP	0	-0.014	-0.007	14.360	0.018	0.018	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.041	0.033	13.182	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.765	-0.884	8.715	0.748	0.748	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.010	-0.005	10.738	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.014	-0.006	8.714	0.042	0.042	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.022	0.020	9.750	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.073	-0.029	7.356	0.082	0.082	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.052	0.025	10.513	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.829	-0.892	13.311	0.301	0.301	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.974	-0.984	14.493	0.495	0.495	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.079	-0.047	11.140	0.061	0.061	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.003	-0.005	12.246	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	207	PRO	0	0.016	-0.008	10.949	0.091	0.091	0.000	0.000	0.000	0.000
195	A	208	GLN	0	-0.026	0.013	6.277	0.350	0.350	0.000	0.000	0.000	0.000
196	A	209	PRO	0	0.026	0.018	7.630	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.048	0.026	7.156	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.039	-0.015	8.161	0.106	0.106	0.000	0.000	0.000	0.000
199	A	212	SER	0	0.007	-0.006	10.390	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.031	-0.011	13.344	0.043	0.043	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.867	0.900	16.927	0.054	0.054	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.011	-0.010	20.581	0.008	0.008	0.000	0.000	0.000	0.000
203	A	216	PRO	0	0.010	0.013	23.464	0.001	0.001	0.000	0.000	0.000	0.000
204	A	217	VAL	0	0.029	0.002	25.870	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	CYS	0	-0.068	-0.009	28.245	0.005	0.005	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.813	0.889	28.494	0.072	0.072	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.020	-0.022	32.373	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.069	0.041	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.028	0.018	37.234	0.000	0.000	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.761	0.885	36.276	0.076	0.076	0.000	0.000	0.000	0.000
211	A	224	TYR	0	0.009	-0.017	34.408	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	SER	0	-0.006	-0.011	39.341	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	THR	0	-0.036	-0.011	42.583	0.002	0.002	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.080	0.020	42.802	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.922	0.970	43.981	0.043	0.043	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.024	-0.022	40.019	0.001	0.001	0.000	0.000	0.000	0.000
217	A	230	CYS	0	0.008	0.034	39.713	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.831	-0.913	39.590	-0.079	-0.079	0.000	0.000	0.000	0.000
219	A	232	VAL	0	-0.059	-0.027	39.023	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.782	-0.873	35.445	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.044	0.038	35.416	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	235	CYS	0	-0.109	-0.006	31.018	0.003	0.003	0.000	0.000	0.000	0.000
223	A	236	THR	0	0.033	-0.007	37.836	0.004	0.004	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.009	-0.002	39.660	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.892	-0.954	40.831	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	239	THR	0	-0.074	-0.051	36.226	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.039	0.022	35.934	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	241	MET	0	-0.087	-0.025	36.057	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.885	-0.949	30.552	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.833	0.920	31.248	0.112	0.112	0.000	0.000	0.000	0.000
231	A	244	MET	0	-0.021	-0.006	26.053	0.003	0.003	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.057	-0.030	25.639	0.005	0.005	0.000	0.000	0.000	0.000
233	A	246	LEU	0	-0.026	-0.014	19.172	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.049	-0.012	18.222	0.023	0.023	0.000	0.000	0.000	0.000
235	A	248	THR	0	0.012	0.005	13.594	0.026	0.026	0.000	0.000	0.000	0.000
236	A	249	PRO	0	0.005	0.004	13.046	0.037	0.037	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.019	-0.035	14.891	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.004	0.008	12.281	0.005	0.005	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.025	0.001	10.301	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.005	-0.004	8.039	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.002	0.004	10.362	0.169	0.169	0.000	0.000	0.000	0.000
242	A	255	GLN	0	-0.025	0.001	12.549	0.015	0.015	0.000	0.000	0.000	0.000
243	A	256	GLN	0	-0.008	-0.005	14.779	0.010	0.010	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.027	0.015	17.005	0.051	0.051	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.804	0.871	18.634	0.279	0.279	0.000	0.000	0.000	0.000
246	A	259	MET	0	0.003	0.017	22.101	0.009	0.009	0.000	0.000	0.000	0.000
247	A	260	ASN	0	0.031	0.000	24.763	0.005	0.005	0.000	0.000	0.000	0.000
248	A	261	THR	0	0.034	0.009	28.618	0.005	0.005	0.000	0.000	0.000	0.000
249	A	263	PRO	0	0.023	-0.007	30.921	0.008	0.008	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.015	-0.037	34.741	0.008	0.008	0.000	0.000	0.000	0.000
251	A	266	TYR	0	-0.003	-0.038	36.823	0.004	0.004	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.781	0.918	33.567	0.063	0.063	0.000	0.000	0.000	0.000
253	A	268	TYR	0	-0.047	-0.062	34.401	0.007	0.007	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.025	-0.003	40.152	0.004	0.004	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.016	-0.008	42.763	0.001	0.001	0.000	0.000	0.000	0.000
256	A	271	SER	0	-0.069	-0.031	45.658	0.002	0.002	0.000	0.000	0.000	0.000
257	A	272	PRO	0	-0.005	-0.011	45.570	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	273	LEU	0	0.012	0.015	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	274	PRO	0	0.017	0.008	41.822	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.000	0.021	42.464	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	276	MET	0	-0.020	-0.009	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.880	-0.919	38.116	-0.085	-0.085	0.000	0.000	0.000	0.000
263	A	278	HIS	0	-0.099	-0.078	33.494	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.013	0.007	33.569	0.000	0.000	0.000	0.000	0.000	0.000
265	A	280	ILE	0	0.019	0.015	27.992	0.000	0.000	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.008	-0.009	27.273	0.002	0.002	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.020	-0.007	22.807	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	ASP	-1	-0.859	-0.899	23.365	-0.247	-0.247	0.000	0.000	0.000	0.000
269	A	284	LEU	0	0.037	0.021	16.099	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	285	ALA	0	0.017	0.021	20.187	0.016	0.016	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.068	0.022	17.494	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	287	LEU	0	-0.004	-0.006	17.145	-0.069	-0.069	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.903	-0.959	18.862	-0.333	-0.333	0.000	0.000	0.000	0.000
274	A	289	SER	0	-0.102	-0.053	14.792	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	290	LEU	0	-0.043	0.001	12.598	-0.120	-0.120	0.000	0.000	0.000	0.000
276	A	291	THR	0	0.004	-0.010	12.376	0.019	0.019	0.000	0.000	0.000	0.000
277	A	292	SER	0	-0.025	-0.010	12.635	0.025	0.025	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.003	0.007	14.686	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	294	VAL	0	-0.003	0.020	15.838	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.030	-0.038	16.878	0.038	0.038	0.000	0.000	0.000	0.000
281	A	296	VAL	0	-0.024	-0.024	18.930	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	297	MET	0	-0.043	-0.003	21.683	0.021	0.021	0.000	0.000	0.000	0.000
283	A	298	ALA	0	0.013	-0.007	23.741	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	299	ALA	0	0.028	0.029	26.722	0.010	0.010	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.048	-0.056	28.547	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	301	PHE	0	0.032	0.019	32.367	0.005	0.005	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.767	-0.872	35.856	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	303	SER	0	-0.074	-0.035	38.153	0.000	0.000	0.000	0.000	0.000	0.000
289	A	304	THR	0	-0.087	-0.058	40.908	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.033	-0.007	43.458	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.810	-0.894	43.057	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	307	ASN	0	-0.006	-0.009	46.898	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	308	PRO	0	0.050	0.013	48.403	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	VAL	0	-0.049	-0.020	49.225	0.000	0.000	0.000	0.000	0.000	0.000
295	A	310	ARG	1	0.862	0.918	46.167	0.005	0.005	0.000	0.000	0.000	0.000
296	A	311	PRO	0	0.033	0.020	43.350	0.000	0.000	0.000	0.000	0.000	0.000
297	A	312	SER	0	-0.004	-0.003	41.147	0.003	0.003	0.000	0.000	0.000	0.000
298	A	313	SER	0	0.021	0.029	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.836	0.896	35.710	0.005	0.005	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.032	0.000	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	316	TYR	0	0.011	0.008	31.816	0.007	0.007	0.000	0.000	0.000	0.000
302	A	317	HIS	0	0.035	0.008	25.963	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	318	CYS	0	-0.091	0.008	28.080	0.003	0.003	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.018	-0.001	23.206	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.043	-0.006	24.121	0.008	0.008	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.010	-0.022	20.324	0.004	0.004	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.015	0.014	21.177	0.017	0.017	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.020	-0.008	20.218	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	324	SER	0	-0.003	0.014	20.466	0.017	0.017	0.000	0.000	0.000	0.000
310	A	325	HIS	0	-0.021	-0.026	22.115	0.017	0.017	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.925	-0.962	24.931	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	327	GLY	0	-0.018	-0.003	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	328	VAL	0	-0.029	-0.012	23.937	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	329	TRP	0	-0.011	0.001	17.244	0.019	0.019	0.000	0.000	0.000	0.000
315	A	330	THR	0	-0.035	-0.014	24.389	0.020	0.020	0.000	0.000	0.000	0.000
316	A	331	SER	0	0.029	-0.020	24.859	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	332	THR	0	0.001	0.024	25.831	0.006	0.006	0.000	0.000	0.000	0.000
318	A	333	SER	0	-0.043	-0.026	27.943	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	334	SER	0	0.009	-0.025	30.635	0.004	0.004	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.839	-0.897	32.939	-0.049	-0.049	0.000	0.000	0.000	0.000
321	A	336	GLN	0	0.005	0.005	34.861	0.001	0.001	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.012	0.006	31.494	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	339	ILE	0	-0.015	-0.019	26.436	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	340	ARG	1	0.968	0.973	29.411	0.106	0.106	0.000	0.000	0.000	0.000
325	A	341	LEU	0	0.013	0.012	23.254	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	342	VAL	0	-0.043	-0.023	27.190	0.013	0.013	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.840	-0.907	26.336	-0.185	-0.185	0.000	0.000	0.000	0.000
328	A	344	GLY	0	-0.026	-0.014	26.634	0.012	0.012	0.000	0.000	0.000	0.000
329	A	345	GLN	0	-0.023	-0.026	28.053	0.014	0.014	0.000	0.000	0.000	0.000
330	A	346	SER	0	-0.012	-0.008	26.684	0.002	0.002	0.000	0.000	0.000	0.000
331	A	347	GLN	0	0.072	0.019	25.234	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	348	ASN	0	0.057	0.054	20.915	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	349	VAL	0	-0.070	-0.038	21.635	-0.033	-0.033	0.000	0.000	0.000	0.000
334	A	350	LEU	0	0.030	0.036	20.443	0.025	0.025	0.000	0.000	0.000	0.000
335	A	351	GLN	0	0.031	0.003	23.580	0.003	0.003	0.000	0.000	0.000	0.000
336	A	352	VAL	0	0.021	0.015	23.436	0.011	0.011	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.863	0.929	26.325	0.139	0.139	0.000	0.000	0.000	0.000
338	A	354	VAL	0	0.019	0.011	30.152	0.004	0.004	0.000	0.000	0.000	0.000
339	A	355	ALA	0	0.074	0.042	32.746	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	356	PRO	0	0.021	-0.001	36.503	0.002	0.002	0.000	0.000	0.000	0.000
341	A	357	THR	0	-0.010	-0.014	38.072	0.002	0.002	0.000	0.000	0.000	0.000
342	A	358	SER	0	-0.009	0.002	35.205	0.005	0.005	0.000	0.000	0.000	0.000
343	A	359	MET	0	-0.041	0.011	31.007	0.000	0.000	0.000	0.000	0.000	0.000
344	A	360	PRO	0	0.000	-0.007	35.364	0.000	0.000	0.000	0.000	0.000	0.000
345	A	361	ASN	0	-0.020	-0.008	36.581	0.001	0.001	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.020	0.001	29.356	0.002	0.002	0.000	0.000	0.000	0.000
347	A	363	VAL	0	-0.009	0.005	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.014	-0.016	27.024	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	365	VAL	0	-0.026	-0.001	24.039	0.005	0.005	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.021	-0.035	19.940	0.001	0.001	0.000	0.000	0.000	0.000
351	A	367	LEU	0	-0.014	0.013	17.222	0.010	0.010	0.000	0.000	0.000	0.000
352	A	368	MET	0	-0.038	-0.019	14.886	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	369	LEU	0	0.030	0.011	12.612	0.052	0.052	0.000	0.000	0.000	0.000
354	A	370	GLU	-1	-0.792	-0.878	6.489	-1.038	-1.038	0.000	0.000	0.000	0.000
355	A	371	GLY	0	0.010	0.003	6.813	-0.152	-0.152	0.000	0.000	0.000	0.000
356	A	372	GLN	0	-0.030	-0.002	7.686	0.175	0.175	0.000	0.000	0.000	0.000
357	A	373	GLN	0	0.043	0.034	11.183	0.089	0.089	0.000	0.000	0.000	0.000
358	A	374	TYR	0	-0.022	-0.039	13.852	0.029	0.029	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.756	0.866	17.623	0.073	0.073	0.000	0.000	0.000	0.000
360	A	376	LEU	0	-0.012	-0.012	20.731	0.002	0.002	0.000	0.000	0.000	0.000
361	A	377	GLU	-1	-0.757	-0.828	24.005	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.052	-0.001	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	379	PHE	0	0.014	-0.002	28.244	0.007	0.007	0.000	0.000	0.000	0.000
364	A	380	GLY	0	0.021	0.025	30.396	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	381	ASP	-1	-0.764	-0.872	30.799	-0.059	-0.059	0.000	0.000	0.000	0.000
366	A	382	HIS	0	-0.017	-0.008	25.273	-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:12:HIS)