FMO DATABASE

FMODB ID: VRJY1

Calculation Name: 1ML0-A-Xray372

Preferred Name: C-C motif chemokine 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	366
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5848029.747492
FMO2-HF: Nuclear repulsion	5701058.165841
FMO2-HF: Total energy	-146971.581651
FMO2-MP2: Total energy	-147387.369879

3D Structure Molmil

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.
-3.407	1.433	0.444	-2.359	-2.925	-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 : 0.006 / q_NPA : -0.005

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	-0.048	-0.044	2.600	-2.434	0.845	0.233	-1.636	-1.876	-0.002
4	A	15	GLY	0	0.011	0.003	2.948	-1.820	-0.404	0.212	-0.705	-0.923	-0.007
5	A	16	VAL	0	-0.027	-0.005	5.504	0.174	0.174	0.000	0.000	0.000	0.000
6	A	17	SER	0	0.048	0.034	8.143	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.018	-0.028	10.383	0.025	0.025	0.000	0.000	0.000	0.000
8	A	19	GLN	0	0.000	0.000	13.794	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.002	0.022	16.389	0.005	0.005	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.010	0.011	19.975	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.812	-0.888	22.238	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.022	-0.017	25.099	0.005	0.005	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.018	-0.017	26.936	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	GLN	0	-0.139	-0.056	25.080	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.005	0.018	22.488	0.003	0.003	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.887	0.940	25.571	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.832	0.900	27.137	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.089	0.047	26.749	0.004	0.004	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.908	-0.968	27.626	0.006	0.006	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.880	-0.945	30.671	0.023	0.023	0.000	0.000	0.000	0.000
21	A	32	ILE	0	0.035	0.023	24.886	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.002	-0.002	27.313	0.003	0.003	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.036	-0.002	28.361	0.000	0.000	0.000	0.000	0.000	0.000
24	A	35	HIS	1	0.847	0.894	31.450	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.070	-0.032	26.750	0.004	0.004	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.013	-0.003	23.570	0.005	0.005	0.000	0.000	0.000	0.000
27	A	38	THR	0	0.003	0.013	27.543	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	39	PRO	0	-0.078	-0.038	30.932	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.021	-0.005	33.035	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.766	-0.869	35.732	0.031	0.031	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.041	-0.010	35.415	0.002	0.002	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.919	-0.967	35.995	0.040	0.040	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.057	0.025	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.005	0.014	32.724	0.002	0.002	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.868	-0.940	34.352	0.038	0.038	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.024	0.009	29.819	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	GLY	0	-0.044	-0.026	30.597	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.090	-0.042	29.646	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.052	0.019	24.574	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.960	1.005	26.872	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.872	-0.928	28.818	0.032	0.032	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.027	-0.018	24.625	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.025	-0.004	22.012	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.060	-0.018	23.653	0.008	0.008	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.782	0.909	25.878	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.014	-0.013	19.848	0.005	0.005	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.045	0.043	18.085	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.051	0.024	15.375	0.000	0.000	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.843	-0.951	17.433	0.044	0.044	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.034	0.001	18.959	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.003	0.000	11.542	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	64	GLY	0	-0.029	-0.011	16.205	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.005	-0.011	18.521	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	66	CYS	0	-0.067	-0.010	14.681	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	ASN	0	0.053	0.037	17.232	0.006	0.006	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.003	-0.013	13.623	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.910	0.984	8.766	-0.534	-0.534	0.000	0.000	0.000	0.000
58	A	70	ASN	0	-0.053	-0.018	10.092	0.019	0.019	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.921	0.999	4.691	-0.627	-0.482	-0.001	-0.018	-0.126	0.000
60	A	72	MET	0	-0.032	-0.011	7.343	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.044	0.019	7.325	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	74	VAL	0	-0.048	-0.040	8.114	0.050	0.050	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.036	-0.024	11.715	0.008	0.008	0.000	0.000	0.000	0.000
64	A	76	TRP	0	0.011	0.035	13.633	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.028	-0.018	16.029	0.003	0.003	0.000	0.000	0.000	0.000
66	A	78	SER	0	0.035	0.013	19.571	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.063	-0.012	22.174	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.877	-0.953	24.844	0.202	0.202	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-1.045	-1.028	27.713	0.131	0.131	0.000	0.000	0.000	0.000
70	A	82	LEU	0	-0.091	-0.051	28.847	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.022	0.036	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	84	GLN	0	-0.025	-0.020	24.510	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.740	-0.820	19.203	0.273	0.273	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.024	-0.043	20.085	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.009	0.018	14.193	0.025	0.025	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.042	-0.033	16.794	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.044	0.005	15.513	0.032	0.032	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.822	0.924	16.207	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	91	LEU	0	0.067	0.044	14.031	0.006	0.006	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.023	0.006	12.811	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.002	-0.008	16.070	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.049	0.038	17.549	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	95	SER	0	-0.014	0.018	19.231	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.008	-0.001	23.047	0.011	0.011	0.000	0.000	0.000	0.000
85	A	97	GLY	0	0.042	0.023	26.097	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.057	-0.048	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	99	THR	0	-0.016	0.004	30.545	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	PRO	0	0.014	0.001	34.001	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.039	-0.018	36.291	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.087	-0.041	32.692	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.875	-0.927	34.583	0.020	0.020	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.036	-0.032	32.144	0.003	0.003	0.000	0.000	0.000	0.000
93	A	105	VAL	0	-0.029	-0.009	25.702	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.786	0.866	28.182	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.048	-0.016	23.138	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.018	0.003	21.795	0.000	0.000	0.000	0.000	0.000	0.000
97	A	109	VAL	0	-0.043	-0.013	20.075	0.009	0.009	0.000	0.000	0.000	0.000
98	A	110	VAL	0	0.012	0.003	16.955	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.013	0.024	17.036	0.020	0.020	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.897	-0.964	13.836	0.231	0.231	0.000	0.000	0.000	0.000
101	A	113	SER	0	0.042	0.012	13.681	0.017	0.017	0.000	0.000	0.000	0.000
102	A	114	ASN	0	-0.100	-0.045	10.256	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	115	THR	0	-0.022	-0.005	14.203	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	116	PRO	0	-0.033	0.005	17.318	0.007	0.007	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.979	-0.997	18.225	0.197	0.197	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.964	-0.979	20.689	0.135	0.135	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.065	-0.043	23.179	0.007	0.007	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.008	0.006	22.803	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.960	-0.972	24.866	0.116	0.116	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.923	-0.960	24.460	0.156	0.156	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.970	-0.995	25.540	0.110	0.110	0.000	0.000	0.000	0.000
112	A	124	PHE	0	-0.025	-0.012	18.299	0.008	0.008	0.000	0.000	0.000	0.000
113	A	125	TYR	0	0.014	0.000	22.266	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	126	ALA	0	-0.023	-0.016	20.535	0.015	0.015	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.023	0.015	22.498	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	128	VAL	0	0.002	-0.003	20.625	0.012	0.012	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.893	-0.957	23.097	0.127	0.127	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.007	-0.016	21.554	0.011	0.011	0.000	0.000	0.000	0.000
119	A	131	GLN	0	0.039	0.037	24.469	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	132	THR	0	-0.038	-0.066	25.655	0.001	0.001	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.977	-0.996	28.198	0.071	0.071	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.040	-0.010	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.036	0.028	31.961	0.001	0.001	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.019	0.027	27.836	0.006	0.006	0.000	0.000	0.000	0.000
125	A	137	PHE	0	-0.010	-0.010	27.635	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	138	GLY	0	0.054	0.022	27.246	0.009	0.009	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.085	-0.039	24.569	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	140	SER	0	0.026	0.020	27.536	0.004	0.004	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.836	-0.936	29.201	0.096	0.096	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.936	-0.964	31.258	0.064	0.064	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.097	-0.052	28.775	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.028	-0.006	26.949	0.002	0.002	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.047	-0.027	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	146	PHE	0	-0.001	-0.041	22.667	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	147	THR	0	-0.004	0.010	24.606	0.005	0.005	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.048	-0.016	21.894	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.869	-0.932	22.608	0.115	0.115	0.000	0.000	0.000	0.000
138	A	150	TYR	0	0.033	0.003	18.133	0.007	0.007	0.000	0.000	0.000	0.000
139	A	151	MET	0	-0.022	-0.014	17.869	0.014	0.014	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.024	-0.003	19.974	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.029	-0.011	20.928	0.010	0.010	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.052	0.030	21.247	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.005	0.003	24.720	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	ILE	0	0.009	-0.006	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.787	-0.865	28.259	0.049	0.049	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.030	-0.017	26.154	0.002	0.002	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.010	0.009	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	LYS	1	1.025	1.004	28.581	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.056	-0.018	28.205	0.001	0.001	0.000	0.000	0.000	0.000
150	A	162	TYR	0	-0.024	-0.026	28.354	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	VAL	0	-0.011	0.006	22.904	0.008	0.008	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.702	-0.836	23.196	0.038	0.038	0.000	0.000	0.000	0.000
153	A	165	VAL	0	-0.036	-0.046	20.876	0.013	0.013	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.019	-0.009	22.592	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	167	MET	0	-0.041	0.005	22.140	0.007	0.007	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.110	-0.059	20.851	0.006	0.006	0.000	0.000	0.000	0.000
157	A	169	THR	0	0.008	0.002	18.105	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.859	0.923	19.264	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.037	0.025	18.078	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	172	THR	0	0.018	0.012	19.773	0.022	0.022	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.022	-0.017	16.943	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.005	-0.010	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.782	-0.881	20.556	0.193	0.193	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.134	-0.106	16.341	0.041	0.041	0.000	0.000	0.000	0.000
165	A	177	TRP	0	0.005	0.001	16.284	0.034	0.034	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.072	0.026	13.137	0.037	0.037	0.000	0.000	0.000	0.000
167	A	179	GLY	0	-0.010	-0.004	9.646	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.008	0.010	10.676	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.845	0.929	9.435	-0.293	-0.293	0.000	0.000	0.000	0.000
170	A	182	VAL	0	0.037	0.029	12.750	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.066	-0.045	13.901	0.028	0.028	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.018	0.008	15.747	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.025	-0.026	17.818	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	ILE	0	0.020	-0.007	19.516	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.023	0.038	21.350	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	188	TYR	0	0.004	-0.017	20.573	0.001	0.001	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.037	-0.027	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	190	SER	0	0.027	0.015	26.537	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.017	-0.005	26.832	0.002	0.002	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.037	-0.020	18.815	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	193	THR	0	0.039	0.003	19.563	0.010	0.010	0.000	0.000	0.000	0.000
182	A	194	TRP	0	-0.026	-0.020	14.387	0.006	0.006	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.050	0.023	13.675	0.015	0.015	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.875	-0.971	9.134	0.477	0.477	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.023	-0.018	11.166	0.012	0.012	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.021	0.007	8.723	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.033	0.030	9.794	0.037	0.037	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.095	-0.033	7.537	0.081	0.081	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.046	-0.007	10.220	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.859	-0.915	12.807	0.368	0.368	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-1.000	-0.994	14.272	0.584	0.584	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.036	-0.030	10.364	0.069	0.069	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.021	0.029	11.734	-0.094	-0.094	0.000	0.000	0.000	0.000
194	A	207	PRO	0	0.011	-0.007	10.420	0.139	0.139	0.000	0.000	0.000	0.000
195	A	208	GLN	0	-0.023	0.000	5.932	0.525	0.525	0.000	0.000	0.000	0.000
196	A	209	PRO	0	0.008	0.016	7.303	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.081	0.024	7.379	0.071	0.071	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.043	-0.005	8.597	0.026	0.026	0.000	0.000	0.000	0.000
199	A	212	SER	0	-0.011	-0.013	10.778	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.012	-0.006	13.565	0.034	0.034	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.881	0.932	17.034	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.055	-0.040	20.454	0.009	0.009	0.000	0.000	0.000	0.000
203	A	216	PRO	0	0.011	0.020	23.422	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	217	VAL	0	0.030	-0.003	26.630	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	218	CYS	0	-0.050	-0.007	28.764	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.957	0.987	29.039	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.026	-0.026	32.593	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.078	0.031	36.020	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.037	0.020	37.216	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.751	0.858	36.784	0.023	0.023	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.009	-0.006	34.228	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	SER	0	0.013	0.013	40.010	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	THR	0	-0.025	-0.007	43.101	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.087	-0.002	43.276	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.941	0.981	44.686	0.012	0.012	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.041	-0.037	40.503	0.001	0.001	0.000	0.000	0.000	0.000
217	A	230	CYS	0	0.021	0.063	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.856	-0.941	40.366	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	232	VAL	0	-0.072	-0.031	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.825	-0.861	36.500	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.012	0.016	35.987	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	235	CYS	0	-0.118	-0.041	31.249	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	THR	0	0.077	0.012	38.321	0.003	0.003	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.024	-0.005	40.224	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.953	-0.960	41.723	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	239	THR	0	-0.065	-0.035	36.569	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.076	0.043	36.590	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	MET	0	-0.123	-0.045	36.562	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.901	-0.963	31.930	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.923	0.964	31.445	0.058	0.058	0.000	0.000	0.000	0.000
231	A	244	MET	0	-0.021	-0.020	26.538	0.007	0.007	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.053	-0.027	25.443	0.007	0.007	0.000	0.000	0.000	0.000
233	A	246	LEU	0	-0.047	-0.013	19.877	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.057	-0.019	19.001	0.023	0.023	0.000	0.000	0.000	0.000
235	A	248	THR	0	0.004	0.021	14.237	0.032	0.032	0.000	0.000	0.000	0.000
236	A	249	PRO	0	-0.004	-0.005	13.687	0.008	0.008	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.012	-0.023	15.725	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.007	-0.001	12.470	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.038	-0.011	11.075	-0.130	-0.130	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.020	0.008	8.626	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.003	0.009	10.546	0.123	0.123	0.000	0.000	0.000	0.000
242	A	255	GLN	0	-0.021	-0.008	12.863	0.016	0.016	0.000	0.000	0.000	0.000
243	A	256	GLN	0	-0.033	-0.024	15.255	0.020	0.020	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.043	0.020	17.876	0.023	0.023	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.949	0.957	19.381	0.182	0.182	0.000	0.000	0.000	0.000
246	A	259	MET	0	0.009	0.017	22.683	0.006	0.006	0.000	0.000	0.000	0.000
247	A	260	ASN	0	0.067	0.028	25.247	0.004	0.004	0.000	0.000	0.000	0.000
248	A	261	THR	0	0.007	0.001	29.030	0.005	0.005	0.000	0.000	0.000	0.000
249	A	263	PRO	0	0.041	0.009	31.560	0.005	0.005	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.033	-0.055	35.270	0.005	0.005	0.000	0.000	0.000	0.000
251	A	266	TYR	0	-0.013	-0.066	37.381	0.003	0.003	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.764	0.911	33.953	0.018	0.018	0.000	0.000	0.000	0.000
253	A	268	TYR	0	-0.034	-0.060	34.489	0.005	0.005	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.029	0.004	40.280	0.003	0.003	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.018	-0.002	43.104	0.000	0.000	0.000	0.000	0.000	0.000
256	A	271	SER	0	-0.073	-0.042	45.938	0.001	0.001	0.000	0.000	0.000	0.000
257	A	272	PRO	0	-0.008	-0.014	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	273	LEU	0	0.003	0.012	41.100	0.000	0.000	0.000	0.000	0.000	0.000
259	A	274	PRO	0	0.014	0.014	42.484	0.001	0.001	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.022	0.056	42.909	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	276	MET	0	-0.004	-0.001	38.150	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.885	-0.934	39.207	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	278	HIS	0	-0.104	-0.066	33.987	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.014	0.005	34.174	0.001	0.001	0.000	0.000	0.000	0.000
265	A	280	ILE	0	0.028	0.017	28.586	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.017	-0.022	27.879	0.003	0.003	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.003	-0.016	23.410	0.003	0.003	0.000	0.000	0.000	0.000
268	A	283	ASP	-1	-0.951	-0.959	23.745	-0.173	-0.173	0.000	0.000	0.000	0.000
269	A	284	LEU	0	0.037	0.010	16.854	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	285	ALA	0	0.004	0.002	20.082	0.008	0.008	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.041	0.015	17.783	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	287	LEU	0	0.005	0.001	17.215	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.875	-0.946	19.021	-0.316	-0.316	0.000	0.000	0.000	0.000
274	A	289	SER	0	-0.090	-0.047	15.247	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	290	LEU	0	-0.035	0.000	12.559	-0.089	-0.089	0.000	0.000	0.000	0.000
276	A	291	THR	0	-0.009	-0.017	12.947	0.049	0.049	0.000	0.000	0.000	0.000
277	A	292	SER	0	0.013	0.028	12.251	0.031	0.031	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.028	-0.011	14.830	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	294	VAL	0	0.020	0.022	16.043	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.024	-0.054	17.522	0.029	0.029	0.000	0.000	0.000	0.000
281	A	296	VAL	0	-0.013	-0.018	19.577	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	297	MET	0	-0.042	0.009	22.177	0.008	0.008	0.000	0.000	0.000	0.000
283	A	298	ALA	0	0.024	0.009	23.999	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	299	ALA	0	0.013	0.013	27.217	0.005	0.005	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.010	-0.027	28.892	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	301	PHE	0	0.025	0.012	32.671	0.004	0.004	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.884	-0.958	36.086	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	303	SER	0	-0.022	-0.012	38.584	0.001	0.001	0.000	0.000	0.000	0.000
289	A	304	THR	0	-0.085	-0.014	41.202	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	HIS	0	0.034	0.027	43.620	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.890	-0.945	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	307	ASN	0	-0.013	-0.015	46.981	0.000	0.000	0.000	0.000	0.000	0.000
293	A	308	PRO	0	0.072	0.035	48.620	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	VAL	0	-0.052	-0.023	49.644	0.001	0.001	0.000	0.000	0.000	0.000
295	A	310	ARG	1	0.824	0.892	46.585	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	311	PRO	0	0.047	0.007	43.926	0.000	0.000	0.000	0.000	0.000	0.000
297	A	312	SER	0	0.025	0.025	41.341	0.003	0.003	0.000	0.000	0.000	0.000
298	A	313	SER	0	0.049	0.039	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.963	0.973	36.044	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.022	-0.008	29.898	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	316	TYR	0	-0.017	-0.008	32.004	0.003	0.003	0.000	0.000	0.000	0.000
302	A	317	HIS	0	0.051	0.009	26.111	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	318	CYS	0	-0.115	-0.028	28.212	0.001	0.001	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.014	-0.001	23.389	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.041	0.003	24.907	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.008	-0.019	20.890	0.010	0.010	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.023	0.019	21.584	0.011	0.011	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.019	-0.006	20.721	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	324	SER	0	0.025	0.019	20.715	0.009	0.009	0.000	0.000	0.000	0.000
310	A	325	HIS	0	-0.017	-0.024	22.494	0.007	0.007	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.919	-0.957	25.126	-0.155	-0.155	0.000	0.000	0.000	0.000
312	A	327	GLY	0	-0.028	-0.015	23.459	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	VAL	0	-0.038	-0.008	24.514	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	329	TRP	0	0.011	0.012	17.635	0.015	0.015	0.000	0.000	0.000	0.000
315	A	330	THR	0	-0.057	-0.048	24.891	0.018	0.018	0.000	0.000	0.000	0.000
316	A	331	SER	0	0.002	-0.020	25.396	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	332	THR	0	-0.031	0.015	25.759	0.006	0.006	0.000	0.000	0.000	0.000
318	A	333	SER	0	0.008	-0.014	28.443	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	334	SER	0	0.029	0.015	31.254	0.004	0.004	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.959	-0.972	33.286	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	336	GLN	0	0.002	0.007	34.959	0.000	0.000	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.038	0.028	31.887	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	339	ILE	0	-0.012	-0.015	26.995	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	340	ARG	1	0.961	0.958	29.691	0.079	0.079	0.000	0.000	0.000	0.000
325	A	341	LEU	0	0.005	0.007	23.525	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	342	VAL	0	-0.034	-0.024	27.555	0.006	0.006	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.885	-0.923	26.929	-0.157	-0.157	0.000	0.000	0.000	0.000
328	A	344	GLY	0	-0.036	-0.040	26.944	0.011	0.011	0.000	0.000	0.000	0.000
329	A	345	GLN	0	0.009	0.005	28.521	0.003	0.003	0.000	0.000	0.000	0.000
330	A	346	SER	0	-0.004	-0.006	26.834	0.003	0.003	0.000	0.000	0.000	0.000
331	A	347	GLN	0	0.060	0.014	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	348	ASN	0	0.043	0.040	21.131	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	349	VAL	0	-0.023	-0.025	22.046	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	350	LEU	0	0.031	0.048	20.963	0.015	0.015	0.000	0.000	0.000	0.000
335	A	351	GLN	0	0.002	-0.017	24.194	0.008	0.008	0.000	0.000	0.000	0.000
336	A	352	VAL	0	0.046	0.039	24.151	0.005	0.005	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.867	0.942	27.127	0.103	0.103	0.000	0.000	0.000	0.000
338	A	354	VAL	0	0.047	0.020	30.884	0.003	0.003	0.000	0.000	0.000	0.000
339	A	355	ALA	0	0.062	0.037	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	356	PRO	0	0.062	0.034	37.294	0.003	0.003	0.000	0.000	0.000	0.000
341	A	357	THR	0	-0.003	-0.023	38.572	0.003	0.003	0.000	0.000	0.000	0.000
342	A	358	SER	0	-0.047	-0.021	35.795	0.003	0.003	0.000	0.000	0.000	0.000
343	A	359	MET	0	-0.013	0.015	31.767	0.001	0.001	0.000	0.000	0.000	0.000
344	A	360	PRO	0	-0.004	0.010	35.953	0.003	0.003	0.000	0.000	0.000	0.000
345	A	361	ASN	0	0.014	0.013	36.888	0.005	0.005	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.034	-0.017	30.189	0.002	0.002	0.000	0.000	0.000	0.000
347	A	363	VAL	0	0.006	0.009	29.648	0.001	0.001	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.022	-0.014	26.936	0.002	0.002	0.000	0.000	0.000	0.000
349	A	365	VAL	0	-0.036	-0.012	24.333	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.029	-0.052	19.828	0.001	0.001	0.000	0.000	0.000	0.000
351	A	367	LEU	0	-0.025	0.004	17.908	0.000	0.000	0.000	0.000	0.000	0.000
352	A	368	MET	0	-0.038	-0.021	15.448	0.008	0.008	0.000	0.000	0.000	0.000
353	A	369	LEU	0	0.045	0.016	13.447	0.015	0.015	0.000	0.000	0.000	0.000
354	A	370	GLU	-1	-0.928	-0.958	6.725	-1.125	-1.125	0.000	0.000	0.000	0.000
355	A	371	GLY	0	0.034	0.007	7.716	-0.121	-0.121	0.000	0.000	0.000	0.000
356	A	372	GLN	0	-0.042	-0.035	8.470	0.157	0.157	0.000	0.000	0.000	0.000
357	A	373	GLN	0	0.056	0.027	11.940	0.020	0.020	0.000	0.000	0.000	0.000
358	A	374	TYR	0	-0.020	-0.008	14.450	0.044	0.044	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.817	0.920	18.151	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	376	LEU	0	-0.020	-0.004	20.881	0.007	0.007	0.000	0.000	0.000	0.000
361	A	377	GLU	-1	-0.795	-0.895	24.251	0.020	0.020	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.000	-0.009	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	379	PHE	0	0.002	-0.009	28.188	0.000	0.000	0.000	0.000	0.000	0.000
364	A	380	GLY	0	0.017	0.022	30.361	0.002	0.002	0.000	0.000	0.000	0.000
365	A	381	ASP	-1	-0.832	-0.910	31.071	0.005	0.005	0.000	0.000	0.000	0.000
366	A	382	HIS	0	-0.030	-0.013	25.832	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:HIS)