FMO DATABASE

FMODB ID: N8G6Q

Calculation Name: 5UIW-A-Xray547

Preferred Name: C-C motif chemokine 5

Target Type: SINGLE PROTEIN

Ligand Name: (2r)-2,3-dihydroxypropyl (9z)-octadec-9-enoate | oleic acid | pyroglutamic acid | zinc ion

Ligand 3-letter code: OLC | OLA | PCA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UIW

Chain ID: A

ChEMBL ID: CHEMBL1275217

UniProt ID: P13501

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	350
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5475231.617737
FMO2-HF: Nuclear repulsion	5332841.19873
FMO2-HF: Total energy	-142390.419008
FMO2-MP2: Total energy	-142802.406912

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:16:THR)

Summations of interaction energy for fragment #1(A:16:THR)

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.
-87.852	-83.532	10.559	-8.635	-6.244	-0.112

Interaction energy analysis for fragmet #1(A:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.777 / q_NPA : 0.869

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	18	GLU	-1	-0.846	-0.895	1.785	-114.733	-110.548	10.560	-8.623	-6.123	-0.112
4	A	19	PRO	0	0.020	-0.003	4.715	4.072	4.207	-0.001	-0.012	-0.121	0.000
5	A	20	CYS	0	0.008	0.024	7.353	-1.628	-1.628	0.000	0.000	0.000	0.000
6	A	21	GLN	0	0.029	0.016	7.075	5.457	5.457	0.000	0.000	0.000	0.000
7	A	22	LYS	0	0.037	0.020	10.840	1.240	1.240	0.000	0.000	0.000	0.000
8	A	23	ILE	0	-0.011	0.000	13.091	1.433	1.433	0.000	0.000	0.000	0.000
9	A	24	ASN	0	0.048	0.011	15.203	0.673	0.673	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.028	0.022	17.854	0.943	0.943	0.000	0.000	0.000	0.000
11	A	26	LYS	1	0.960	0.988	17.446	16.422	16.422	0.000	0.000	0.000	0.000
12	A	27	GLN	0	-0.008	-0.013	17.998	0.776	0.776	0.000	0.000	0.000	0.000
13	A	28	ILE	0	-0.016	-0.003	21.216	0.697	0.697	0.000	0.000	0.000	0.000
14	A	29	ALA	0	0.020	0.012	23.003	0.656	0.656	0.000	0.000	0.000	0.000
15	A	30	ALA	0	0.027	0.011	23.572	0.547	0.547	0.000	0.000	0.000	0.000
16	A	31	ARG	1	0.884	0.940	24.888	12.420	12.420	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.004	-0.009	27.566	0.440	0.440	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.008	0.014	26.273	0.356	0.356	0.000	0.000	0.000	0.000
19	A	34	PRO	0	0.017	0.021	28.538	0.410	0.410	0.000	0.000	0.000	0.000
20	A	35	PRO	0	-0.002	0.008	31.609	0.363	0.363	0.000	0.000	0.000	0.000
21	A	36	LEU	0	0.022	0.023	32.354	0.300	0.300	0.000	0.000	0.000	0.000
22	A	37	TYR	0	0.007	-0.022	29.591	0.211	0.211	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.002	-0.015	34.831	0.264	0.264	0.000	0.000	0.000	0.000
24	A	39	LEU	0	-0.040	-0.011	37.368	0.250	0.250	0.000	0.000	0.000	0.000
25	A	40	VAL	0	0.009	0.004	36.753	0.227	0.227	0.000	0.000	0.000	0.000
26	A	41	PHE	0	-0.006	-0.005	38.517	0.206	0.206	0.000	0.000	0.000	0.000
27	A	42	ILE	0	-0.005	-0.003	40.293	0.220	0.220	0.000	0.000	0.000	0.000
28	A	43	PHE	0	0.014	-0.010	42.905	0.190	0.190	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.067	0.026	43.005	0.166	0.166	0.000	0.000	0.000	0.000
30	A	45	PHE	0	-0.017	0.003	43.929	0.168	0.168	0.000	0.000	0.000	0.000
31	A	46	VAL	0	0.006	-0.007	45.533	0.163	0.163	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.041	0.029	47.650	0.163	0.163	0.000	0.000	0.000	0.000
33	A	48	ASN	0	0.009	-0.020	45.152	0.243	0.243	0.000	0.000	0.000	0.000
34	A	49	MET	0	-0.020	0.002	48.232	0.176	0.176	0.000	0.000	0.000	0.000
35	A	50	LEU	0	0.011	0.006	51.213	0.155	0.155	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.010	0.006	51.053	0.142	0.142	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.003	0.003	50.125	0.138	0.138	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.021	0.008	54.225	0.129	0.129	0.000	0.000	0.000	0.000
39	A	54	ILE	0	0.010	0.013	56.612	0.150	0.150	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.006	-0.004	54.408	0.140	0.140	0.000	0.000	0.000	0.000
41	A	56	ILE	0	-0.008	-0.002	56.144	0.110	0.110	0.000	0.000	0.000	0.000
42	A	57	ASN	0	-0.051	-0.035	59.840	0.050	0.050	0.000	0.000	0.000	0.000
43	A	58	TYR	0	-0.015	0.007	61.122	0.134	0.134	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.892	0.941	59.113	5.430	5.430	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.817	0.923	62.113	4.984	4.984	0.000	0.000	0.000	0.000
46	A	61	LEU	0	-0.021	-0.012	57.790	0.061	0.061	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.940	0.970	61.603	4.939	4.939	0.000	0.000	0.000	0.000
48	A	63	SER	0	-0.028	-0.024	61.407	0.033	0.033	0.000	0.000	0.000	0.000
49	A	64	MET	0	0.003	0.014	57.908	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	65	THR	0	0.007	-0.025	56.926	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.784	-0.874	56.221	-5.442	-5.442	0.000	0.000	0.000	0.000
52	A	67	ILE	0	-0.005	0.007	55.585	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	68	TYR	0	0.039	0.012	52.520	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.020	0.015	51.606	-0.134	-0.134	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.016	-0.008	51.669	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	71	ASN	0	-0.032	-0.032	50.106	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	72	LEU	0	0.025	0.026	45.700	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	73	ALA	0	0.044	0.026	46.737	-0.151	-0.151	0.000	0.000	0.000	0.000
59	A	74	ILE	0	-0.025	-0.018	47.292	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	75	SER	0	-0.078	-0.035	43.663	-0.178	-0.178	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.774	-0.894	42.536	-7.560	-7.560	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.026	-0.018	42.269	-0.178	-0.178	0.000	0.000	0.000	0.000
63	A	78	PHE	0	-0.047	-0.027	41.609	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.024	0.017	34.936	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.003	0.007	37.989	-0.247	-0.247	0.000	0.000	0.000	0.000
66	A	81	LEU	0	-0.026	-0.020	38.978	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	82	THR	0	-0.070	-0.042	34.737	-0.203	-0.203	0.000	0.000	0.000	0.000
68	A	83	VAL	0	0.007	0.012	34.435	-0.300	-0.300	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.016	0.003	33.878	-0.304	-0.304	0.000	0.000	0.000	0.000
70	A	85	PHE	0	-0.012	0.002	32.499	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	86	TRP	0	0.004	-0.008	29.172	-0.581	-0.581	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.005	0.011	29.052	-0.387	-0.387	0.000	0.000	0.000	0.000
73	A	88	HIS	0	-0.046	-0.037	29.213	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	89	TYR	0	-0.019	-0.017	23.013	-0.592	-0.592	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.002	0.001	25.024	-0.555	-0.555	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.027	-0.016	24.896	-0.418	-0.418	0.000	0.000	0.000	0.000
77	A	92	ALA	0	-0.049	-0.017	24.741	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	93	GLN	0	-0.042	-0.033	23.100	-1.500	-1.500	0.000	0.000	0.000	0.000
79	A	94	TRP	0	-0.035	-0.021	24.533	0.518	0.518	0.000	0.000	0.000	0.000
80	A	95	ASP	-1	-0.832	-0.904	26.564	-11.653	-11.653	0.000	0.000	0.000	0.000
81	A	96	PHE	0	-0.012	-0.002	28.931	0.300	0.300	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.034	0.028	29.388	0.273	0.273	0.000	0.000	0.000	0.000
83	A	98	ASN	0	0.052	0.025	29.102	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	99	THR	0	0.009	-0.007	30.483	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	100	MET	0	0.059	0.040	32.981	0.249	0.249	0.000	0.000	0.000	0.000
86	A	101	CYS	0	-0.033	-0.017	22.599	0.601	0.601	0.000	0.000	0.000	0.000
87	A	102	GLN	0	0.008	-0.001	30.966	0.119	0.119	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.003	0.005	32.987	0.151	0.151	0.000	0.000	0.000	0.000
89	A	104	LEU	0	0.021	0.008	33.305	0.174	0.174	0.000	0.000	0.000	0.000
90	A	105	THR	0	0.002	-0.019	30.888	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	106	GLY	0	0.005	-0.009	33.070	0.089	0.089	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.024	-0.012	36.555	0.137	0.137	0.000	0.000	0.000	0.000
93	A	108	TYR	0	0.021	0.024	31.250	0.223	0.223	0.000	0.000	0.000	0.000
94	A	109	PHE	0	0.005	-0.009	30.668	0.060	0.060	0.000	0.000	0.000	0.000
95	A	110	ILE	0	0.011	0.013	36.368	0.195	0.195	0.000	0.000	0.000	0.000
96	A	111	GLY	0	0.027	0.040	39.454	0.231	0.231	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.020	-0.005	36.304	0.131	0.131	0.000	0.000	0.000	0.000
98	A	113	PHE	0	-0.017	-0.022	35.798	0.097	0.097	0.000	0.000	0.000	0.000
99	A	114	SER	0	0.000	-0.021	40.678	0.208	0.208	0.000	0.000	0.000	0.000
100	A	115	GLY	0	0.057	0.039	42.704	0.191	0.191	0.000	0.000	0.000	0.000
101	A	116	ILE	0	0.011	0.004	40.863	0.188	0.188	0.000	0.000	0.000	0.000
102	A	117	PHE	0	-0.006	-0.011	42.440	0.138	0.138	0.000	0.000	0.000	0.000
103	A	118	PHE	0	0.021	0.001	46.183	0.211	0.211	0.000	0.000	0.000	0.000
104	A	119	ILE	0	0.034	0.029	44.316	0.169	0.169	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.002	0.006	44.883	0.152	0.152	0.000	0.000	0.000	0.000
106	A	121	LEU	0	-0.029	-0.012	48.907	0.161	0.161	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.019	-0.010	50.577	0.173	0.173	0.000	0.000	0.000	0.000
108	A	123	THR	0	-0.008	-0.018	50.435	0.118	0.118	0.000	0.000	0.000	0.000
109	A	124	ILE	0	0.014	-0.001	51.496	0.124	0.124	0.000	0.000	0.000	0.000
110	A	125	ASP	-1	-0.798	-0.859	54.942	-5.380	-5.380	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.879	0.935	56.382	5.543	5.543	0.000	0.000	0.000	0.000
112	A	127	TYR	0	0.061	0.032	56.246	0.116	0.116	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.034	-0.023	58.242	0.113	0.113	0.000	0.000	0.000	0.000
114	A	129	ALA	0	-0.052	-0.031	60.857	0.104	0.104	0.000	0.000	0.000	0.000
115	A	130	VAL	0	-0.031	-0.005	60.419	0.087	0.087	0.000	0.000	0.000	0.000
116	A	131	VAL	0	-0.019	0.000	60.188	0.072	0.072	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.019	-0.010	60.532	0.130	0.130	0.000	0.000	0.000	0.000
118	A	133	ALA	0	0.053	0.023	64.625	0.022	0.022	0.000	0.000	0.000	0.000
119	A	134	VAL	0	0.032	0.012	66.901	0.017	0.017	0.000	0.000	0.000	0.000
120	A	135	PHE	0	-0.003	0.001	61.693	0.023	0.023	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.021	-0.022	63.949	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	137	LEU	0	0.016	0.027	65.102	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.975	0.990	67.477	4.691	4.691	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.006	0.011	62.342	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	140	ARG	1	0.822	0.885	60.222	5.186	5.186	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.035	-0.019	62.795	0.029	0.029	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.056	0.017	61.471	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	143	THR	0	0.016	0.001	60.898	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	144	PHE	0	0.011	0.007	60.358	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	145	GLY	0	0.076	0.050	57.474	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	146	VAL	0	-0.009	0.010	56.185	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	147	VAL	0	0.002	-0.004	55.851	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	148	THR	0	0.009	-0.003	53.316	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	149	SER	0	0.005	-0.006	51.973	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.025	-0.007	50.947	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.001	-0.003	50.674	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.002	-0.010	47.493	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	153	TRP	0	-0.004	-0.016	44.440	-0.254	-0.254	0.000	0.000	0.000	0.000
139	A	154	VAL	0	-0.020	-0.001	45.647	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	155	VAL	0	0.002	-0.004	44.480	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.019	0.016	42.378	-0.211	-0.211	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.000	0.015	40.985	-0.274	-0.274	0.000	0.000	0.000	0.000
143	A	158	PHE	0	-0.015	-0.020	40.508	-0.239	-0.239	0.000	0.000	0.000	0.000
144	A	159	ALA	0	-0.022	-0.004	39.358	-0.196	-0.196	0.000	0.000	0.000	0.000
145	A	160	SER	0	0.033	-0.013	36.635	-0.343	-0.343	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.018	0.000	35.783	-0.309	-0.309	0.000	0.000	0.000	0.000
147	A	162	PRO	0	-0.018	-0.015	34.178	-0.260	-0.260	0.000	0.000	0.000	0.000
148	A	163	ASN	0	0.040	0.035	30.735	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	164	ILE	0	0.033	0.041	31.221	-0.329	-0.329	0.000	0.000	0.000	0.000
150	A	165	ILE	0	-0.029	-0.007	32.198	-0.221	-0.221	0.000	0.000	0.000	0.000
151	A	166	PHE	0	-0.029	-0.012	27.929	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	167	THR	0	-0.018	0.003	27.111	-0.699	-0.699	0.000	0.000	0.000	0.000
153	A	168	ARG	1	0.880	0.930	25.434	11.837	11.837	0.000	0.000	0.000	0.000
154	A	169	SER	0	0.021	0.003	25.280	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	170	GLN	0	-0.087	-0.046	18.707	0.462	0.462	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.903	0.950	19.102	16.222	16.222	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.795	-0.854	15.851	-18.163	-18.163	0.000	0.000	0.000	0.000
158	A	173	GLY	0	0.026	0.011	14.676	-0.592	-0.592	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.040	-0.023	15.507	1.022	1.022	0.000	0.000	0.000	0.000
160	A	175	HIS	0	0.015	0.016	17.648	0.809	0.809	0.000	0.000	0.000	0.000
161	A	176	TYR	0	0.023	0.005	19.481	-0.444	-0.444	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.013	-0.027	19.312	0.538	0.538	0.000	0.000	0.000	0.000
163	A	179	SER	0	0.031	0.018	22.174	-0.200	-0.200	0.000	0.000	0.000	0.000
164	A	180	SER	0	-0.028	-0.019	24.142	0.362	0.362	0.000	0.000	0.000	0.000
165	A	181	HIS	0	-0.010	-0.005	20.472	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	182	PHE	0	0.003	-0.009	23.142	0.634	0.634	0.000	0.000	0.000	0.000
167	A	183	PRO	0	0.019	0.019	23.210	-0.672	-0.672	0.000	0.000	0.000	0.000
168	A	184	TYR	0	0.087	0.018	19.932	0.148	0.148	0.000	0.000	0.000	0.000
169	A	185	SER	0	-0.021	-0.011	21.882	0.034	0.034	0.000	0.000	0.000	0.000
170	A	186	GLN	0	-0.003	-0.006	24.414	0.287	0.287	0.000	0.000	0.000	0.000
171	A	187	TYR	0	0.005	0.019	19.228	0.220	0.220	0.000	0.000	0.000	0.000
172	A	188	GLN	0	0.016	-0.017	22.578	-0.345	-0.345	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.013	0.009	24.548	0.340	0.340	0.000	0.000	0.000	0.000
174	A	190	TRP	0	0.052	0.013	26.681	0.426	0.426	0.000	0.000	0.000	0.000
175	A	191	LYS	1	0.948	0.994	21.168	14.411	14.411	0.000	0.000	0.000	0.000
176	A	192	ASN	0	0.053	0.038	26.203	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	193	PHE	0	-0.004	0.002	28.911	0.290	0.290	0.000	0.000	0.000	0.000
178	A	194	GLN	0	0.037	0.010	28.925	0.499	0.499	0.000	0.000	0.000	0.000
179	A	195	THR	0	0.021	0.020	27.988	0.107	0.107	0.000	0.000	0.000	0.000
180	A	196	LEU	0	0.007	0.000	30.474	0.276	0.276	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.808	0.913	33.689	9.604	9.604	0.000	0.000	0.000	0.000
182	A	198	ILE	0	-0.001	-0.002	32.129	0.254	0.254	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.050	0.023	32.395	0.249	0.249	0.000	0.000	0.000	0.000
184	A	200	ILE	0	-0.033	-0.018	35.384	0.267	0.267	0.000	0.000	0.000	0.000
185	A	201	LEU	0	-0.034	-0.018	38.437	0.255	0.255	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.053	0.034	37.940	0.192	0.192	0.000	0.000	0.000	0.000
187	A	203	LEU	0	-0.009	-0.001	36.212	0.006	0.006	0.000	0.000	0.000	0.000
188	A	204	VAL	0	0.007	-0.010	38.249	0.193	0.193	0.000	0.000	0.000	0.000
189	A	205	LEU	0	0.010	0.016	40.933	0.201	0.201	0.000	0.000	0.000	0.000
190	A	206	PRO	0	0.011	0.012	41.998	0.210	0.210	0.000	0.000	0.000	0.000
191	A	207	LEU	0	0.020	0.013	40.781	0.164	0.164	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.011	0.004	44.739	0.171	0.171	0.000	0.000	0.000	0.000
193	A	209	VAL	0	0.002	-0.004	46.964	0.184	0.184	0.000	0.000	0.000	0.000
194	A	210	MET	0	0.020	0.025	46.317	0.162	0.162	0.000	0.000	0.000	0.000
195	A	211	VAL	0	0.017	0.003	47.536	0.148	0.148	0.000	0.000	0.000	0.000
196	A	212	ILE	0	0.000	0.007	50.277	0.154	0.154	0.000	0.000	0.000	0.000
197	A	213	CYS	0	-0.058	-0.031	52.495	0.158	0.158	0.000	0.000	0.000	0.000
198	A	214	TYR	0	0.029	-0.009	51.716	0.097	0.097	0.000	0.000	0.000	0.000
199	A	215	SER	0	-0.001	0.003	53.655	0.095	0.095	0.000	0.000	0.000	0.000
200	A	216	GLY	0	-0.058	-0.023	56.133	0.112	0.112	0.000	0.000	0.000	0.000
201	A	217	ILE	0	0.002	-0.007	55.939	0.110	0.110	0.000	0.000	0.000	0.000
202	A	218	LEU	0	0.015	0.010	56.262	0.081	0.081	0.000	0.000	0.000	0.000
203	A	219	LYS	1	0.954	0.978	59.289	5.174	5.174	0.000	0.000	0.000	0.000
204	A	220	THR	0	-0.072	-0.045	61.888	0.109	0.109	0.000	0.000	0.000	0.000
205	A	221	LEU	0	-0.018	-0.020	59.672	0.055	0.055	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.008	0.008	61.108	0.021	0.021	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.761	0.873	64.792	4.553	4.553	0.000	0.000	0.000	0.000
208	A	1001	MET	0	-0.046	0.045	68.046	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	1002	LYS	0	-0.018	-0.006	67.400	0.035	0.035	0.000	0.000	0.000	0.000
210	A	1003	LYS	1	0.861	0.922	71.405	4.386	4.386	0.000	0.000	0.000	0.000
211	A	1004	TYR	-1	-0.869	-0.936	71.369	-4.575	-4.575	0.000	0.000	0.000	0.000
212	A	1005	THR	0	-0.075	-0.052	75.585	0.068	0.068	0.000	0.000	0.000	0.000
213	A	1006	CYS	0	-0.022	0.015	77.783	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	1007	THR	0	-0.031	-0.037	76.689	0.039	0.039	0.000	0.000	0.000	0.000
215	A	1008	VAL	0	-0.032	-0.014	79.652	0.014	0.014	0.000	0.000	0.000	0.000
216	A	1009	CYS	0	-0.053	-0.031	83.440	0.022	0.022	0.000	0.000	0.000	0.000
217	A	1010	GLY	0	0.027	0.023	80.930	0.028	0.028	0.000	0.000	0.000	0.000
218	A	1011	TYR	0	0.031	-0.003	81.446	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	1012	ILE	0	-0.043	-0.024	77.743	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	1013	TYR	0	0.018	0.015	77.469	0.060	0.060	0.000	0.000	0.000	0.000
221	A	1014	ASN	0	-0.047	-0.067	77.366	-0.133	-0.133	0.000	0.000	0.000	0.000
222	A	1015	PRO	0	0.013	-0.025	74.160	0.043	0.043	0.000	0.000	0.000	0.000
223	A	1016	GLU	-1	-0.849	-0.905	75.163	-4.298	-4.298	0.000	0.000	0.000	0.000
224	A	1017	ASP	-1	-0.904	-0.950	78.400	-3.972	-3.972	0.000	0.000	0.000	0.000
225	A	1018	GLY	0	0.009	0.015	81.079	0.049	0.049	0.000	0.000	0.000	0.000
226	A	1019	ASP	-1	-0.819	-0.934	82.309	-3.755	-3.755	0.000	0.000	0.000	0.000
227	A	1020	PRO	0	-0.019	0.003	85.583	0.022	0.022	0.000	0.000	0.000	0.000
228	A	1021	ASP	-1	-0.931	-0.965	88.241	-3.481	-3.481	0.000	0.000	0.000	0.000
229	A	1022	ASN	0	-0.075	-0.036	88.226	0.056	0.056	0.000	0.000	0.000	0.000
230	A	1023	GLY	0	-0.016	-0.007	88.267	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	1024	VAL	0	-0.015	0.006	82.102	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	1025	ASN	0	-0.002	-0.003	81.752	0.023	0.023	0.000	0.000	0.000	0.000
233	A	1026	PRO	0	-0.005	-0.005	81.569	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	1027	GLY	0	-0.029	-0.007	77.203	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	1028	THR	0	-0.012	-0.011	76.573	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	1029	ASP	-1	-0.822	-0.945	72.050	-4.497	-4.497	0.000	0.000	0.000	0.000
237	A	1030	PHE	0	0.061	0.048	74.408	0.056	0.056	0.000	0.000	0.000	0.000
238	A	1031	LYS	1	0.913	0.957	69.136	4.661	4.661	0.000	0.000	0.000	0.000
239	A	1032	ASP	-1	-0.990	-1.007	74.648	-4.178	-4.178	0.000	0.000	0.000	0.000
240	A	1033	ILE	0	-0.008	0.020	76.782	0.053	0.053	0.000	0.000	0.000	0.000
241	A	1034	PRO	0	0.014	0.011	79.729	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	1035	ASP	-1	-0.906	-0.968	79.622	-4.100	-4.100	0.000	0.000	0.000	0.000
243	A	1036	ASP	-1	-0.974	-0.979	81.758	-3.786	-3.786	0.000	0.000	0.000	0.000
244	A	1037	TRP	0	-0.077	-0.031	81.271	0.026	0.026	0.000	0.000	0.000	0.000
245	A	1038	VAL	0	-0.037	-0.022	84.108	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	1039	CYS	0	-0.066	-0.022	84.143	0.014	0.014	0.000	0.000	0.000	0.000
247	A	1040	PRO	0	0.045	0.035	85.433	0.044	0.044	0.000	0.000	0.000	0.000
248	A	1041	LEU	0	-0.048	-0.034	87.069	0.046	0.046	0.000	0.000	0.000	0.000
249	A	1042	CYS	0	-0.067	-0.032	86.128	0.017	0.017	0.000	0.000	0.000	0.000
250	A	1043	GLY	0	0.025	0.015	88.652	0.012	0.012	0.000	0.000	0.000	0.000
251	A	1044	VAL	0	-0.012	-0.004	83.152	0.003	0.003	0.000	0.000	0.000	0.000
252	A	1045	GLY	0	0.077	0.031	83.107	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1046	LYS	1	0.843	0.898	77.390	4.149	4.149	0.000	0.000	0.000	0.000
254	A	1047	ASP	-1	-0.957	-0.970	77.171	-4.224	-4.224	0.000	0.000	0.000	0.000
255	A	1048	GLN	0	0.001	0.010	77.144	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	1049	PHE	0	0.006	-0.015	77.043	0.040	0.040	0.000	0.000	0.000	0.000
257	A	1050	GLU	-1	-0.923	-0.947	72.003	-4.527	-4.527	0.000	0.000	0.000	0.000
258	A	1051	GLU	-1	-0.806	-0.901	67.579	-4.780	-4.780	0.000	0.000	0.000	0.000
259	A	1052	VAL	0	0.009	0.007	71.721	0.018	0.018	0.000	0.000	0.000	0.000
260	A	1053	GLU	-1	-0.751	-0.889	68.027	-4.863	-4.863	0.000	0.000	0.000	0.000
261	A	1054	GLU	-1	-0.945	-0.965	68.715	-4.501	-4.501	0.000	0.000	0.000	0.000
262	A	227	GLU	-1	-0.810	-0.857	66.550	-4.926	-4.926	0.000	0.000	0.000	0.000
263	A	228	LYS	0	0.072	0.043	65.828	-0.141	-0.141	0.000	0.000	0.000	0.000
264	A	229	LYS	1	0.763	0.873	62.555	4.997	4.997	0.000	0.000	0.000	0.000
265	A	230	ARG	1	0.764	0.847	62.752	4.761	4.761	0.000	0.000	0.000	0.000
266	A	231	HIS	0	0.028	0.006	61.459	-0.109	-0.109	0.000	0.000	0.000	0.000
267	A	232	ARG	1	0.830	0.912	59.897	4.864	4.864	0.000	0.000	0.000	0.000
268	A	233	ASP	-1	-0.814	-0.898	58.578	-5.375	-5.375	0.000	0.000	0.000	0.000
269	A	234	VAL	0	-0.012	-0.011	56.718	-0.141	-0.141	0.000	0.000	0.000	0.000
270	A	235	ARG	1	0.988	1.002	54.726	5.596	5.596	0.000	0.000	0.000	0.000
271	A	236	LEU	0	-0.002	0.012	53.441	-0.160	-0.160	0.000	0.000	0.000	0.000
272	A	237	ILE	0	-0.010	-0.010	52.169	-0.142	-0.142	0.000	0.000	0.000	0.000
273	A	238	PHE	0	0.007	0.010	50.463	-0.160	-0.160	0.000	0.000	0.000	0.000
274	A	239	THR	0	-0.017	-0.024	49.036	-0.150	-0.150	0.000	0.000	0.000	0.000
275	A	240	ILE	0	-0.004	-0.002	47.459	-0.161	-0.161	0.000	0.000	0.000	0.000
276	A	241	MET	0	-0.010	0.011	46.082	-0.256	-0.256	0.000	0.000	0.000	0.000
277	A	242	ILE	0	-0.008	-0.009	44.894	-0.211	-0.211	0.000	0.000	0.000	0.000
278	A	243	VAL	0	0.008	0.002	43.508	-0.200	-0.200	0.000	0.000	0.000	0.000
279	A	244	TYR	0	-0.016	-0.019	39.232	-0.241	-0.241	0.000	0.000	0.000	0.000
280	A	245	PHE	0	-0.022	-0.030	40.132	-0.273	-0.273	0.000	0.000	0.000	0.000
281	A	246	LEU	0	-0.021	-0.016	38.986	-0.255	-0.255	0.000	0.000	0.000	0.000
282	A	247	PHE	0	-0.020	-0.009	37.411	-0.193	-0.193	0.000	0.000	0.000	0.000
283	A	248	TRP	0	0.058	0.031	33.050	-0.402	-0.402	0.000	0.000	0.000	0.000
284	A	249	ALA	0	-0.032	0.002	35.022	-0.250	-0.250	0.000	0.000	0.000	0.000
285	A	250	PRO	0	0.007	-0.005	32.994	-0.264	-0.264	0.000	0.000	0.000	0.000
286	A	251	TYR	0	0.019	0.018	27.678	-0.154	-0.154	0.000	0.000	0.000	0.000
287	A	252	ASN	0	-0.010	-0.030	30.063	-0.336	-0.336	0.000	0.000	0.000	0.000
288	A	253	ILE	0	0.004	0.006	30.337	-0.200	-0.200	0.000	0.000	0.000	0.000
289	A	254	VAL	0	0.009	0.003	25.467	-0.286	-0.286	0.000	0.000	0.000	0.000
290	A	255	LEU	0	0.009	0.015	25.970	-0.530	-0.530	0.000	0.000	0.000	0.000
291	A	256	LEU	0	-0.012	-0.011	26.514	-0.316	-0.316	0.000	0.000	0.000	0.000
292	A	257	LEU	0	-0.014	-0.002	25.013	-0.304	-0.304	0.000	0.000	0.000	0.000
293	A	258	ASN	0	0.019	0.004	20.864	-1.059	-1.059	0.000	0.000	0.000	0.000
294	A	259	THR	0	-0.078	-0.058	21.987	-0.835	-0.835	0.000	0.000	0.000	0.000
295	A	260	PHE	0	0.003	-0.006	23.648	-0.203	-0.203	0.000	0.000	0.000	0.000
296	A	261	GLN	0	-0.001	0.008	17.475	-0.786	-0.786	0.000	0.000	0.000	0.000
297	A	262	GLU	-1	-0.947	-0.975	18.901	-15.643	-15.643	0.000	0.000	0.000	0.000
298	A	263	PHE	0	-0.050	-0.016	20.674	0.118	0.118	0.000	0.000	0.000	0.000
299	A	264	PHE	0	-0.012	-0.008	23.204	0.427	0.427	0.000	0.000	0.000	0.000
300	A	265	GLY	0	0.032	0.030	19.750	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	266	LEU	0	-0.022	-0.033	18.515	-0.704	-0.704	0.000	0.000	0.000	0.000
302	A	267	ASN	0	0.013	0.029	16.017	-0.419	-0.419	0.000	0.000	0.000	0.000
303	A	268	ASN	0	0.022	0.016	12.674	-1.776	-1.776	0.000	0.000	0.000	0.000
304	A	270	SER	0	0.006	-0.004	11.815	1.288	1.288	0.000	0.000	0.000	0.000
305	A	271	SER	0	-0.054	-0.049	14.288	1.429	1.429	0.000	0.000	0.000	0.000
306	A	272	SER	0	0.037	0.016	14.403	0.472	0.472	0.000	0.000	0.000	0.000
307	A	273	ASN	0	0.065	0.020	13.061	0.694	0.694	0.000	0.000	0.000	0.000
308	A	274	ARG	1	0.902	0.949	16.618	17.019	17.019	0.000	0.000	0.000	0.000
309	A	275	LEU	0	-0.006	0.015	19.692	0.863	0.863	0.000	0.000	0.000	0.000
310	A	276	ASP	-1	-0.826	-0.930	17.441	-16.282	-16.282	0.000	0.000	0.000	0.000
311	A	277	GLN	0	-0.064	-0.035	19.730	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	278	ALA	0	0.004	0.008	22.315	0.592	0.592	0.000	0.000	0.000	0.000
313	A	279	MET	0	-0.006	0.011	21.788	0.705	0.705	0.000	0.000	0.000	0.000
314	A	280	GLN	0	0.007	0.001	23.452	0.085	0.085	0.000	0.000	0.000	0.000
315	A	281	VAL	0	-0.005	0.002	25.465	0.494	0.494	0.000	0.000	0.000	0.000
316	A	282	THR	0	-0.022	-0.033	28.141	0.443	0.443	0.000	0.000	0.000	0.000
317	A	283	GLU	-1	-0.873	-0.932	27.183	-11.381	-11.381	0.000	0.000	0.000	0.000
318	A	284	THR	0	-0.028	-0.013	28.613	0.362	0.362	0.000	0.000	0.000	0.000
319	A	285	LEU	0	-0.033	0.006	31.137	0.291	0.291	0.000	0.000	0.000	0.000
320	A	286	GLY	0	0.074	0.038	33.379	0.309	0.309	0.000	0.000	0.000	0.000
321	A	287	MET	0	-0.025	-0.010	31.230	0.409	0.409	0.000	0.000	0.000	0.000
322	A	288	THR	0	-0.030	-0.039	34.660	0.313	0.313	0.000	0.000	0.000	0.000
323	A	289	HIS	0	0.035	0.020	37.233	0.356	0.356	0.000	0.000	0.000	0.000
324	A	290	CYS	0	-0.025	0.009	38.348	0.225	0.225	0.000	0.000	0.000	0.000
325	A	291	CYS	0	-0.040	-0.034	40.763	0.188	0.188	0.000	0.000	0.000	0.000
326	A	292	ILE	0	-0.018	-0.002	41.449	0.193	0.193	0.000	0.000	0.000	0.000
327	A	293	ASN	0	-0.015	-0.010	44.421	0.245	0.245	0.000	0.000	0.000	0.000
328	A	294	PRO	0	0.014	-0.006	46.601	0.157	0.157	0.000	0.000	0.000	0.000
329	A	295	ILE	0	-0.007	0.007	45.039	0.149	0.149	0.000	0.000	0.000	0.000
330	A	296	ILE	0	-0.013	-0.002	46.231	0.119	0.119	0.000	0.000	0.000	0.000
331	A	297	TYR	0	-0.004	-0.021	49.966	0.142	0.142	0.000	0.000	0.000	0.000
332	A	298	ALA	0	0.005	0.007	51.995	0.137	0.137	0.000	0.000	0.000	0.000
333	A	299	PHE	0	-0.027	-0.017	49.476	0.106	0.106	0.000	0.000	0.000	0.000
334	A	300	VAL	0	-0.074	-0.027	52.490	0.065	0.065	0.000	0.000	0.000	0.000
335	A	301	GLY	0	0.024	0.019	55.171	0.100	0.100	0.000	0.000	0.000	0.000
336	A	302	GLU	-1	-0.884	-0.945	57.064	-5.125	-5.125	0.000	0.000	0.000	0.000
337	A	303	GLU	-1	-0.882	-0.942	58.739	-5.462	-5.462	0.000	0.000	0.000	0.000
338	A	304	PHE	0	-0.033	-0.024	53.420	0.034	0.034	0.000	0.000	0.000	0.000
339	A	305	ARG	1	0.983	0.994	57.487	5.413	5.413	0.000	0.000	0.000	0.000
340	A	306	ASN	0	0.020	0.015	58.810	0.018	0.018	0.000	0.000	0.000	0.000
341	A	307	TYR	0	-0.013	-0.029	60.572	0.049	0.049	0.000	0.000	0.000	0.000
342	A	308	LEU	0	0.000	0.008	55.365	0.012	0.012	0.000	0.000	0.000	0.000
343	A	309	LEU	0	0.008	0.006	59.380	0.008	0.008	0.000	0.000	0.000	0.000
344	A	310	VAL	0	-0.007	-0.002	62.212	0.045	0.045	0.000	0.000	0.000	0.000
345	A	311	PHE	0	-0.060	-0.029	57.476	0.038	0.038	0.000	0.000	0.000	0.000
346	A	312	PHE	0	-0.010	-0.019	56.056	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	313	GLN	0	0.009	0.000	62.075	0.063	0.063	0.000	0.000	0.000	0.000
348	A	314	LYS	1	0.910	0.969	64.176	5.037	5.037	0.000	0.000	0.000	0.000
349	A	315	HIS	0	-0.097	-0.053	60.231	-0.111	-0.111	0.000	0.000	0.000	0.000
350	A	316	ILE	-1	-0.938	-0.943	64.368	-4.693	-4.693	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:THR)