FMO DATABASE

FMODB ID: 1489Z

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	OptHSide
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	-5847119.386352
FMO2-HF: Nuclear repulsion	5700145.627824
FMO2-HF: Total energy	-146973.758528
FMO2-MP2: Total energy	-147389.160723

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.
-3.3	1.347	0.386	-2.203	-2.83	-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 : -0.008 / q_NPA : -0.014

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	-0.072	-0.050	2.630	-2.096	0.983	0.187	-1.483	-1.782	-0.002
4	A	15	GLY	0	0.000	-0.001	2.962	-2.107	-0.660	0.200	-0.703	-0.945	-0.007
5	A	16	VAL	0	-0.039	-0.015	5.507	0.275	0.275	0.000	0.000	0.000	0.000
6	A	17	SER	0	0.046	0.040	8.230	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.043	-0.038	10.326	0.018	0.018	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.007	-0.006	13.846	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	20	SER	0	0.010	0.011	16.449	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.007	0.012	19.915	0.012	0.012	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.796	-0.868	22.222	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.005	-0.017	25.002	0.008	0.008	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.022	-0.022	26.905	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	GLN	0	-0.161	-0.085	24.730	0.004	0.004	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.010	0.020	22.297	0.006	0.006	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.913	0.955	25.542	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.770	0.835	27.106	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.086	0.050	26.727	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.906	-0.963	27.593	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.820	-0.886	30.636	0.022	0.022	0.000	0.000	0.000	0.000
21	A	32	ILE	0	0.037	0.016	24.936	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.008	-0.006	27.156	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.037	-0.006	28.323	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	35	HIS	1	0.830	0.879	31.404	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.081	-0.033	26.731	0.005	0.005	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.026	-0.007	23.495	0.003	0.003	0.000	0.000	0.000	0.000
27	A	38	THR	0	0.004	0.011	27.509	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	39	PRO	0	-0.063	-0.024	30.932	0.003	0.003	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.014	-0.006	33.039	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.790	-0.871	35.692	0.021	0.021	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.037	-0.013	35.375	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.888	-0.927	35.890	0.033	0.033	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.049	0.025	31.176	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.021	-0.024	32.687	0.003	0.003	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.865	-0.937	34.317	0.031	0.031	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.035	0.010	29.784	0.004	0.004	0.000	0.000	0.000	0.000
37	A	49	GLY	0	-0.050	-0.025	30.564	0.003	0.003	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.089	-0.040	28.985	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.045	0.015	24.590	0.001	0.001	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.980	1.013	26.841	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.841	-0.880	28.791	0.041	0.041	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.004	-0.016	24.531	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.027	-0.001	21.957	0.001	0.001	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.058	-0.036	23.627	0.010	0.010	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.734	0.863	25.857	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.029	-0.042	20.050	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.040	0.041	18.803	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.067	0.025	14.846	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.856	-0.915	17.403	0.054	0.054	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.031	0.002	18.938	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	63	GLN	0	0.004	0.002	11.685	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	64	GLY	0	-0.018	-0.003	16.171	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.004	-0.015	18.489	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	66	CYS	0	-0.077	-0.017	14.729	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	ASN	0	0.051	0.031	17.216	0.011	0.011	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.007	-0.022	13.876	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.863	0.942	8.675	-0.437	-0.437	0.000	0.000	0.000	0.000
58	A	70	ASN	0	-0.036	-0.009	10.093	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.877	0.949	4.966	-0.451	-0.330	-0.001	-0.017	-0.103	0.000
60	A	72	MET	0	-0.018	-0.005	7.365	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.052	0.022	7.394	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	74	VAL	0	-0.048	-0.037	8.181	0.050	0.050	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.023	-0.018	11.784	0.013	0.013	0.000	0.000	0.000	0.000
64	A	76	TRP	0	0.018	0.033	13.703	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.049	-0.027	16.044	0.005	0.005	0.000	0.000	0.000	0.000
66	A	78	SER	0	0.022	-0.002	19.588	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.059	-0.026	22.188	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.877	-0.947	25.627	0.180	0.180	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-1.044	-1.025	27.726	0.111	0.111	0.000	0.000	0.000	0.000
70	A	82	LEU	0	-0.086	-0.050	28.788	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.032	0.038	26.466	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	84	GLN	0	-0.057	-0.030	24.485	0.002	0.002	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.737	-0.813	19.260	0.242	0.242	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.029	-0.047	20.115	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	87	ILE	0	0.000	0.022	13.992	0.016	0.016	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.038	-0.041	16.857	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.037	0.006	15.576	0.019	0.019	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.812	0.896	16.264	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	91	LEU	0	0.077	0.048	14.118	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.012	0.011	12.776	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	93	PHE	0	0.017	-0.004	16.091	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.040	0.036	17.758	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	95	SER	0	-0.023	-0.005	19.240	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.008	0.007	23.056	0.009	0.009	0.000	0.000	0.000	0.000
85	A	97	GLY	0	0.053	0.030	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.051	-0.043	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	THR	0	0.000	-0.003	30.558	0.000	0.000	0.000	0.000	0.000	0.000
88	A	100	PRO	0	0.010	0.007	34.015	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.043	-0.019	36.307	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.063	-0.032	33.158	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.812	-0.894	34.521	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.018	-0.015	32.142	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	VAL	0	-0.023	-0.010	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.811	0.867	28.278	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.053	-0.018	23.162	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.029	0.010	21.853	0.002	0.002	0.000	0.000	0.000	0.000
97	A	109	VAL	0	-0.047	-0.015	20.069	0.004	0.004	0.000	0.000	0.000	0.000
98	A	110	VAL	0	0.020	0.004	17.068	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.017	0.027	17.000	0.011	0.011	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.831	-0.925	13.611	0.235	0.235	0.000	0.000	0.000	0.000
101	A	113	SER	0	0.043	0.015	13.652	0.006	0.006	0.000	0.000	0.000	0.000
102	A	114	ASN	0	-0.099	-0.043	10.154	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	115	THR	0	-0.025	-0.014	14.191	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	116	PRO	0	-0.016	0.012	17.314	0.015	0.015	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.955	-0.989	18.176	0.267	0.267	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.992	-0.988	20.692	0.162	0.162	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.069	-0.043	23.178	0.002	0.002	0.000	0.000	0.000	0.000
108	A	120	PRO	0	0.005	0.014	22.811	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.965	-0.979	24.860	0.126	0.126	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.930	-0.968	24.219	0.158	0.158	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.966	-0.989	25.526	0.113	0.113	0.000	0.000	0.000	0.000
112	A	124	PHE	0	-0.017	-0.008	18.036	0.004	0.004	0.000	0.000	0.000	0.000
113	A	125	TYR	0	0.009	-0.002	22.236	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	126	ALA	0	-0.017	-0.011	20.495	0.013	0.013	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.007	0.014	22.470	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	128	VAL	0	-0.002	-0.006	20.347	0.007	0.007	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.859	-0.921	23.069	0.093	0.093	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.001	-0.014	21.480	0.005	0.005	0.000	0.000	0.000	0.000
119	A	131	GLN	0	0.024	0.026	24.495	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	THR	0	-0.042	-0.045	25.685	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.978	-0.995	28.227	0.033	0.033	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.045	-0.011	30.781	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.039	0.026	32.084	0.002	0.002	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.022	0.011	27.908	0.002	0.002	0.000	0.000	0.000	0.000
125	A	137	PHE	0	-0.006	-0.010	27.641	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	138	GLY	0	0.044	0.018	27.271	0.005	0.005	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.078	-0.035	24.372	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	140	SER	0	0.027	0.014	27.499	0.005	0.005	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.837	-0.938	29.166	0.084	0.084	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.944	-0.967	31.224	0.054	0.054	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.074	-0.032	28.687	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.027	-0.008	27.214	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.045	-0.030	25.987	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	146	PHE	0	0.007	-0.031	22.810	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	147	THR	0	0.022	0.018	24.593	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.092	-0.039	21.949	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.878	-0.936	22.559	0.125	0.125	0.000	0.000	0.000	0.000
138	A	150	TYR	0	0.038	0.005	18.188	0.007	0.007	0.000	0.000	0.000	0.000
139	A	151	MET	0	-0.024	-0.005	18.145	0.015	0.015	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.048	-0.018	19.947	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.009	-0.004	20.894	0.006	0.006	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.036	0.024	20.970	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.022	0.003	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	156	ILE	0	0.025	0.003	26.585	0.000	0.000	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.808	-0.867	28.271	0.027	0.027	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.028	-0.015	26.204	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.016	0.006	30.165	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.995	1.000	27.898	0.013	0.013	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.063	-0.021	28.220	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	162	TYR	0	-0.015	-0.023	28.417	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	163	VAL	0	-0.017	0.002	22.995	0.005	0.005	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.704	-0.841	23.191	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	165	VAL	0	-0.032	-0.029	20.550	0.010	0.010	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.017	0.011	22.617	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	167	MET	0	-0.030	0.019	22.561	0.009	0.009	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.109	-0.060	20.890	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	THR	0	0.002	0.001	18.011	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.824	0.899	19.326	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.030	0.022	18.012	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	172	THR	0	0.014	0.011	19.773	0.018	0.018	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.003	-0.011	16.731	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.002	-0.011	21.688	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.823	-0.893	20.807	0.210	0.210	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.120	-0.097	16.337	0.035	0.035	0.000	0.000	0.000	0.000
165	A	177	TRP	0	-0.003	0.001	16.289	0.038	0.038	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.086	0.035	13.124	0.031	0.031	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.001	-0.005	9.631	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.001	0.005	10.661	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.753	0.870	9.724	-0.287	-0.287	0.000	0.000	0.000	0.000
170	A	182	VAL	0	0.029	0.018	12.718	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.050	-0.028	14.134	0.014	0.014	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.016	0.003	15.707	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.013	-0.015	17.827	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	186	ILE	0	0.014	-0.008	19.521	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.037	0.045	21.352	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.004	-0.024	20.789	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.016	-0.022	25.087	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	SER	0	0.034	0.022	26.532	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.022	-0.006	26.823	0.003	0.003	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.038	-0.023	18.946	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	193	THR	0	0.036	0.003	19.683	0.010	0.010	0.000	0.000	0.000	0.000
182	A	194	TRP	0	-0.034	-0.026	14.677	0.007	0.007	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.054	0.033	13.681	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.768	-0.886	8.893	0.431	0.431	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.020	-0.015	11.188	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.001	-0.003	8.722	0.009	0.009	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.042	0.037	9.794	0.009	0.009	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.080	-0.034	7.239	0.065	0.065	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.062	0.011	10.235	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.846	-0.886	12.822	0.328	0.328	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.999	-0.993	14.407	0.547	0.547	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.043	-0.052	10.449	0.053	0.053	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.003	0.020	11.802	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	207	PRO	0	0.020	-0.012	10.479	0.099	0.099	0.000	0.000	0.000	0.000
195	A	208	GLN	0	-0.020	0.018	5.976	0.333	0.333	0.000	0.000	0.000	0.000
196	A	209	PRO	0	0.009	0.014	7.356	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.078	0.027	7.409	0.002	0.002	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.046	-0.010	8.618	0.074	0.074	0.000	0.000	0.000	0.000
199	A	212	SER	0	-0.007	-0.017	10.733	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.025	-0.009	13.579	0.041	0.041	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.875	0.911	17.049	0.027	0.027	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.033	-0.029	20.470	0.010	0.010	0.000	0.000	0.000	0.000
203	A	216	PRO	0	0.015	0.018	23.424	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	217	VAL	0	0.027	-0.008	26.278	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	CYS	0	-0.057	-0.004	28.523	0.005	0.005	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.830	0.902	28.878	0.048	0.048	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.006	-0.016	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.078	0.036	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.038	0.023	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.760	0.884	36.423	0.058	0.058	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.003	-0.012	34.217	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	SER	0	0.003	-0.005	39.705	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	THR	0	-0.036	-0.017	42.905	0.001	0.001	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.086	0.014	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.935	0.980	44.322	0.034	0.034	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.036	-0.030	40.187	0.001	0.001	0.000	0.000	0.000	0.000
217	A	230	CYS	0	0.023	0.049	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.865	-0.941	40.008	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	232	VAL	0	-0.064	-0.031	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.808	-0.870	36.092	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.027	0.035	35.626	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	235	CYS	0	-0.078	-0.022	30.893	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	THR	0	0.072	0.005	37.984	0.004	0.004	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.022	0.000	39.921	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.926	-0.955	41.574	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	239	THR	0	-0.063	-0.030	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.064	0.038	36.308	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	241	MET	0	-0.129	-0.045	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.900	-0.960	31.284	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.864	0.921	31.480	0.095	0.095	0.000	0.000	0.000	0.000
231	A	244	MET	0	-0.019	-0.018	26.391	0.006	0.006	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.041	-0.017	25.294	0.005	0.005	0.000	0.000	0.000	0.000
233	A	246	LEU	0	-0.038	-0.016	19.366	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.051	-0.017	18.603	0.022	0.022	0.000	0.000	0.000	0.000
235	A	248	THR	0	0.008	0.002	13.861	0.027	0.027	0.000	0.000	0.000	0.000
236	A	249	PRO	0	-0.011	-0.009	13.243	0.025	0.025	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.015	-0.027	15.383	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.005	0.000	12.207	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.040	-0.012	10.731	-0.165	-0.165	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.024	0.011	8.371	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	254	PRO	0	0.006	0.014	10.153	0.143	0.143	0.000	0.000	0.000	0.000
242	A	255	GLN	0	-0.018	-0.002	12.640	0.011	0.011	0.000	0.000	0.000	0.000
243	A	256	GLN	0	-0.022	-0.023	15.013	0.018	0.018	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.029	0.020	17.539	0.037	0.037	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.831	0.887	19.096	0.246	0.246	0.000	0.000	0.000	0.000
246	A	259	MET	0	0.009	0.017	22.368	0.006	0.006	0.000	0.000	0.000	0.000
247	A	260	ASN	0	0.055	0.031	24.914	0.006	0.006	0.000	0.000	0.000	0.000
248	A	261	THR	0	-0.003	-0.010	28.699	0.004	0.004	0.000	0.000	0.000	0.000
249	A	263	PRO	0	0.042	0.006	31.161	0.007	0.007	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.015	-0.041	34.916	0.007	0.007	0.000	0.000	0.000	0.000
251	A	266	TYR	0	0.004	-0.031	37.085	0.004	0.004	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.761	0.912	34.098	0.053	0.053	0.000	0.000	0.000	0.000
253	A	268	TYR	0	-0.053	-0.081	34.516	0.006	0.006	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.022	0.012	40.087	0.004	0.004	0.000	0.000	0.000	0.000
255	A	270	VAL	0	-0.021	-0.007	42.752	0.001	0.001	0.000	0.000	0.000	0.000
256	A	271	SER	0	-0.081	-0.043	45.587	0.002	0.002	0.000	0.000	0.000	0.000
257	A	272	PRO	0	-0.003	-0.012	45.841	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	273	LEU	0	0.010	0.016	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	274	PRO	0	-0.001	0.001	42.223	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.011	0.030	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	276	MET	0	-0.010	-0.003	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.881	-0.914	38.759	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	278	HIS	0	-0.098	-0.086	33.944	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.021	0.010	33.770	0.001	0.001	0.000	0.000	0.000	0.000
265	A	280	ILE	0	0.010	0.010	28.337	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.020	-0.018	27.504	0.003	0.003	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.017	-0.009	23.112	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	283	ASP	-1	-0.856	-0.899	23.651	-0.224	-0.224	0.000	0.000	0.000	0.000
269	A	284	LEU	0	0.014	0.007	16.542	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	285	ALA	0	0.011	0.004	19.826	0.017	0.017	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.050	0.021	17.551	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	287	LEU	0	-0.006	-0.007	17.092	-0.064	-0.064	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.894	-0.953	18.993	-0.336	-0.336	0.000	0.000	0.000	0.000
274	A	289	SER	0	-0.078	-0.044	14.916	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	290	LEU	0	-0.055	-0.002	12.794	-0.090	-0.090	0.000	0.000	0.000	0.000
276	A	291	THR	0	0.021	-0.005	13.175	0.026	0.026	0.000	0.000	0.000	0.000
277	A	292	SER	0	-0.043	-0.009	12.830	0.020	0.020	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.001	0.001	14.878	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	294	VAL	0	0.012	0.025	15.983	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.029	-0.027	17.269	0.036	0.036	0.000	0.000	0.000	0.000
281	A	296	VAL	0	-0.005	-0.018	19.387	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	297	MET	0	-0.051	0.006	22.049	0.016	0.016	0.000	0.000	0.000	0.000
283	A	298	ALA	0	0.030	0.012	23.904	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	299	ALA	0	0.014	0.016	27.157	0.007	0.007	0.000	0.000	0.000	0.000
285	A	300	TYR	0	-0.003	-0.023	28.895	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	301	PHE	0	0.020	0.012	32.673	0.004	0.004	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.811	-0.904	36.090	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	303	SER	0	-0.064	-0.022	38.586	0.001	0.001	0.000	0.000	0.000	0.000
289	A	304	THR	0	-0.086	-0.047	41.202	0.002	0.002	0.000	0.000	0.000	0.000
290	A	305	HIS	0	0.011	0.015	43.623	0.000	0.000	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.908	-0.945	42.943	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	307	ASN	0	0.014	-0.004	46.987	0.000	0.000	0.000	0.000	0.000	0.000
293	A	308	PRO	0	0.067	0.034	48.630	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	VAL	0	-0.054	-0.027	49.656	0.001	0.001	0.000	0.000	0.000	0.000
295	A	310	ARG	1	0.830	0.898	46.537	0.006	0.006	0.000	0.000	0.000	0.000
296	A	311	PRO	0	0.051	0.011	43.815	0.000	0.000	0.000	0.000	0.000	0.000
297	A	312	SER	0	0.016	0.021	41.369	0.002	0.002	0.000	0.000	0.000	0.000
298	A	313	SER	0	0.052	0.034	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.854	0.907	36.055	0.012	0.012	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.029	-0.002	29.595	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	316	TYR	0	0.001	0.000	31.979	0.005	0.005	0.000	0.000	0.000	0.000
302	A	317	HIS	0	0.046	0.004	26.185	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	318	CYS	0	-0.095	-0.012	28.237	0.002	0.002	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.017	-0.001	23.251	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.039	0.001	24.753	0.005	0.005	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.002	-0.031	20.747	0.005	0.005	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.024	0.006	21.503	0.016	0.016	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.009	-0.008	20.645	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	324	SER	0	0.036	0.024	20.899	0.008	0.008	0.000	0.000	0.000	0.000
310	A	325	HIS	0	-0.025	-0.027	22.548	0.011	0.011	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.919	-0.959	25.277	-0.146	-0.146	0.000	0.000	0.000	0.000
312	A	327	GLY	0	-0.027	-0.011	23.444	0.000	0.000	0.000	0.000	0.000	0.000
313	A	328	VAL	0	-0.038	-0.009	24.522	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	329	TRP	0	-0.017	0.000	17.585	0.015	0.015	0.000	0.000	0.000	0.000
315	A	330	THR	0	-0.033	-0.017	24.887	0.015	0.015	0.000	0.000	0.000	0.000
316	A	331	SER	0	0.021	-0.020	25.360	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	332	THR	0	-0.036	0.014	26.017	0.007	0.007	0.000	0.000	0.000	0.000
318	A	333	SER	0	-0.026	-0.027	28.381	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	334	SER	0	0.044	0.012	31.156	0.004	0.004	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.921	-0.946	33.167	-0.054	-0.054	0.000	0.000	0.000	0.000
321	A	336	GLN	0	-0.029	-0.012	34.947	0.003	0.003	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.035	0.027	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	339	ILE	0	-0.024	-0.020	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	340	ARG	1	0.964	0.962	29.511	0.103	0.103	0.000	0.000	0.000	0.000
325	A	341	LEU	0	0.013	0.010	23.430	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	342	VAL	0	-0.032	-0.023	27.402	0.009	0.009	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.859	-0.902	26.818	-0.178	-0.178	0.000	0.000	0.000	0.000
328	A	344	GLY	0	-0.040	-0.039	26.799	0.012	0.012	0.000	0.000	0.000	0.000
329	A	345	GLN	0	-0.018	-0.011	28.371	0.009	0.009	0.000	0.000	0.000	0.000
330	A	346	SER	0	0.012	-0.006	26.456	0.004	0.004	0.000	0.000	0.000	0.000
331	A	347	GLN	0	0.055	0.018	25.480	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	348	ASN	0	0.059	0.044	20.896	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	349	VAL	0	-0.030	-0.028	21.927	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	350	LEU	0	0.029	0.050	20.681	0.020	0.020	0.000	0.000	0.000	0.000
335	A	351	GLN	0	0.030	0.002	24.040	0.007	0.007	0.000	0.000	0.000	0.000
336	A	352	VAL	0	0.040	0.038	23.891	0.007	0.007	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.848	0.927	26.906	0.131	0.131	0.000	0.000	0.000	0.000
338	A	354	VAL	0	0.036	0.012	30.658	0.003	0.003	0.000	0.000	0.000	0.000
339	A	355	ALA	0	0.068	0.037	33.297	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	356	PRO	0	0.046	0.026	37.032	0.002	0.002	0.000	0.000	0.000	0.000
341	A	357	THR	0	-0.014	-0.015	38.294	0.003	0.003	0.000	0.000	0.000	0.000
342	A	358	SER	0	-0.020	-0.022	35.582	0.005	0.005	0.000	0.000	0.000	0.000
343	A	359	MET	0	-0.038	0.016	31.096	0.001	0.001	0.000	0.000	0.000	0.000
344	A	360	PRO	0	0.023	0.018	35.785	0.001	0.001	0.000	0.000	0.000	0.000
345	A	361	ASN	0	-0.019	-0.005	36.891	0.004	0.004	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.045	-0.021	29.894	0.001	0.001	0.000	0.000	0.000	0.000
347	A	363	VAL	0	-0.005	0.001	29.583	0.001	0.001	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.023	-0.012	26.938	0.000	0.000	0.000	0.000	0.000	0.000
349	A	365	VAL	0	-0.030	-0.009	24.322	0.002	0.002	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.021	-0.036	19.936	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	367	LEU	0	-0.029	0.005	17.540	0.006	0.006	0.000	0.000	0.000	0.000
352	A	368	MET	0	-0.037	-0.015	15.202	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	369	LEU	0	0.038	0.011	13.202	0.039	0.039	0.000	0.000	0.000	0.000
354	A	370	GLU	-1	-0.863	-0.930	6.751	-1.047	-1.047	0.000	0.000	0.000	0.000
355	A	371	GLY	0	0.021	0.000	7.445	-0.160	-0.160	0.000	0.000	0.000	0.000
356	A	372	GLN	0	-0.025	0.003	8.214	0.150	0.150	0.000	0.000	0.000	0.000
357	A	373	GLN	0	0.051	0.039	11.630	0.058	0.058	0.000	0.000	0.000	0.000
358	A	374	TYR	0	-0.024	-0.028	14.248	0.038	0.038	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.756	0.859	17.916	0.050	0.050	0.000	0.000	0.000	0.000
360	A	376	LEU	0	-0.004	0.003	20.890	0.008	0.008	0.000	0.000	0.000	0.000
361	A	377	GLU	-1	-0.785	-0.865	24.130	-0.036	-0.036	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.038	-0.002	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	379	PHE	0	0.022	0.005	28.247	0.005	0.005	0.000	0.000	0.000	0.000
364	A	380	GLY	0	0.017	0.022	30.376	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	381	ASP	-1	-0.776	-0.877	31.130	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	382	HIS	0	-0.007	0.018	25.855	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)