FMO DATABASE

FMODB ID: 3GQ6L

Calculation Name: 6XCE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (3s)-3-(2,4-dichlorophenyl)-n~1~-hydroxy-n~5~-(3-sulfanylpropyl)pentanediamide

Ligand 3-letter code: UZM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6XCE

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8064451.712944
FMO2-HF: Nuclear repulsion	7896168.357973
FMO2-HF: Total energy	-168283.354972
FMO2-MP2: Total energy	-168780.801173

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:1:MET)

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

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.
-10.58	-6.599	1.468	-2.16	-3.288	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.902

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	3	PHE	0	0.009	-0.011	3.057	-6.185	-3.513	0.309	-1.430	-1.551	-0.009
5	A	5	ASN	0	-0.018	-0.020	4.954	-4.675	-4.622	-0.001	-0.002	-0.049	0.000
99	A	99	TYR	0	-0.027	-0.016	2.195	-5.066	-3.810	1.160	-0.728	-1.688	-0.008
4	A	4	VAL	0	-0.011	0.007	5.652	3.892	3.892	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.846	0.918	7.575	21.005	21.005	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.012	-0.010	11.359	0.606	0.606	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.043	0.025	13.012	0.954	0.954	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.033	-0.031	16.330	-0.228	-0.228	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.014	0.014	19.964	0.158	0.158	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.852	0.897	22.580	11.207	11.207	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.791	-0.863	18.865	-15.178	-15.178	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.009	-0.011	22.319	0.297	0.297	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.012	0.003	22.450	-0.548	-0.548	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.023	-0.001	18.503	0.436	0.436	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.033	22.938	0.244	0.244	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.061	-0.021	17.629	0.107	0.107	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.819	-0.906	14.971	-18.215	-18.215	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.012	0.035	17.662	-0.419	-0.419	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.015	-0.001	20.119	0.538	0.538	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.045	0.034	23.473	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.015	-0.008	23.386	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.922	0.966	26.769	9.189	9.189	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.009	-0.016	26.041	-0.394	-0.394	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.027	-0.006	28.145	0.318	0.318	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.040	0.010	31.363	0.200	0.200	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.007	0.014	31.085	0.129	0.129	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.005	-0.003	34.119	0.087	0.087	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.048	-0.025	37.235	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.056	0.063	29.613	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.011	-0.001	34.429	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.035	-0.019	29.920	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.049	0.040	26.283	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.808	0.892	23.116	12.297	12.297	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.012	-0.003	21.550	-0.211	-0.211	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.026	-0.003	17.007	0.126	0.126	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.799	0.907	14.002	16.188	16.188	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.006	-0.003	12.040	-0.862	-0.862	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.015	-0.023	6.641	-1.286	-1.286	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.026	0.012	10.953	3.197	3.197	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.858	0.938	13.026	15.761	15.761	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.011	0.009	12.011	0.614	0.614	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.025	0.004	15.021	-0.807	-0.807	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.007	-0.001	16.202	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.037	0.007	18.913	0.161	0.161	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.036	-0.003	21.393	0.193	0.193	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.814	-0.915	23.969	-10.609	-10.609	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.790	0.870	27.036	9.590	9.590	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.768	-0.852	28.153	-10.473	-10.473	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.013	0.006	29.951	0.142	0.142	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.047	-0.036	29.644	0.191	0.191	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.077	-0.088	28.214	0.267	0.267	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.035	-0.024	31.368	0.201	0.201	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.002	0.004	34.841	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.935	-0.968	38.234	-7.722	-7.722	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.840	-0.886	34.758	-9.253	-9.253	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.035	0.014	35.836	-0.264	-0.264	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.924	-0.965	37.806	-7.926	-7.926	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.012	-0.023	33.729	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.050	-0.027	37.496	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.023	0.008	40.509	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.029	0.033	41.134	0.183	0.183	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.037	-0.045	44.237	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.855	-0.912	42.710	-7.180	-7.180	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.025	-0.008	45.232	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.924	0.954	45.659	6.493	6.493	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.047	-0.020	42.230	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.020	38.425	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.036	0.035	40.570	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.029	-0.010	34.318	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.025	0.009	35.769	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.044	-0.037	33.647	0.166	0.166	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.042	0.025	35.071	-0.164	-0.164	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.805	-0.885	34.640	-9.118	-9.118	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.023	0.016	35.117	-0.304	-0.304	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.073	-0.048	35.760	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.001	0.002	25.748	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.071	-0.029	25.397	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.002	0.000	29.416	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.034	-0.052	30.838	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.785	-0.899	27.712	-11.089	-11.089	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.018	-0.013	26.217	-0.837	-0.837	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.747	-0.839	25.657	-11.072	-11.072	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.841	0.930	24.788	10.451	10.451	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.802	-0.891	21.502	-15.477	-15.477	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.050	-0.039	20.698	-1.286	-1.286	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.022	0.007	20.660	-1.048	-1.048	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.008	0.010	16.862	-0.856	-0.856	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.793	0.876	16.301	14.787	14.787	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.011	-0.001	15.862	-1.374	-1.374	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.036	0.011	15.691	-1.075	-1.075	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.028	-0.026	11.476	-1.637	-1.637	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.712	0.844	11.863	16.488	16.488	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.001	0.000	12.412	-1.396	-1.396	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.033	0.013	10.415	-0.658	-0.658	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.778	-0.882	6.304	-49.775	-49.775	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.779	0.896	8.080	18.105	18.105	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.022	0.034	10.261	-0.796	-0.796	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.112	-0.060	5.883	-4.097	-4.097	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.010	0.010	6.903	2.713	2.713	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.844	-0.923	9.030	-31.598	-31.598	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.003	0.006	10.130	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.051	0.021	11.104	1.065	1.065	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.886	0.942	6.153	34.931	34.931	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.072	-0.014	8.670	0.533	0.533	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.043	0.046	11.853	1.067	1.067	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.012	0.006	8.798	1.093	1.093	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.051	-0.044	9.185	0.269	0.269	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.062	-0.038	10.963	1.824	1.824	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.045	0.031	13.863	1.262	1.262	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.031	0.000	10.566	1.185	1.185	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.970	0.970	12.415	21.658	21.658	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.010	0.015	15.946	1.060	1.060	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.021	-0.012	17.385	0.465	0.465	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.007	0.013	20.326	0.474	0.474	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.010	0.001	23.830	0.104	0.104	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.075	-0.048	25.161	0.473	0.473	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.010	-0.007	28.870	0.264	0.264	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.005	0.004	31.997	0.228	0.228	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.032	33.746	0.283	0.283	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.023	0.002	36.461	0.065	0.065	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.006	0.016	39.253	0.216	0.216	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.841	-0.917	38.622	-7.841	-7.841	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.020	0.004	37.858	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.931	-0.964	35.979	-8.186	-8.186	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.002	0.003	28.401	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.971	0.970	31.869	8.683	8.683	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.011	0.022	26.971	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.013	-0.003	28.912	0.413	0.413	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.892	-0.947	28.924	-9.663	-9.663	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.040	0.006	29.430	-0.200	-0.200	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.054	-0.017	25.042	-0.231	-0.231	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.041	-0.017	24.363	-0.599	-0.599	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.016	0.015	22.113	0.191	0.191	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.033	0.015	25.677	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.008	-0.005	22.544	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.001	0.011	25.694	0.304	0.304	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.017	-0.014	26.249	-0.766	-0.766	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.006	-0.025	25.823	0.318	0.318	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.832	-0.877	28.690	-9.367	-9.367	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.015	0.001	31.124	0.318	0.318	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.094	-0.063	31.905	0.126	0.126	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.015	-0.020	29.668	-0.324	-0.324	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.824	0.907	21.184	12.975	12.975	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.008	-0.021	26.822	-0.146	-0.146	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.850	-0.907	19.067	-15.152	-15.152	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.814	-0.903	21.891	-12.597	-12.597	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.097	-0.041	19.129	-0.973	-0.973	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.020	-0.003	16.776	1.239	1.239	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.008	-0.011	15.546	0.419	0.419	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.010	0.013	18.402	-0.513	-0.513	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.032	-0.009	17.170	0.129	0.129	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.000	0.003	20.357	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.078	0.043	23.914	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.011	0.002	26.050	0.176	0.176	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.028	0.023	28.910	0.114	0.114	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.033	0.027	32.481	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.787	-0.897	34.525	-8.987	-8.987	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.061	-0.038	29.799	-0.346	-0.346	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.023	-0.020	29.597	-0.446	-0.446	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.015	0.007	30.050	-0.271	-0.271	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.036	-0.019	24.480	-0.205	-0.205	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.760	-0.877	26.325	-9.872	-9.872	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.089	-0.029	23.935	-0.493	-0.493	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.815	0.920	25.942	10.746	10.746	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.007	-0.042	26.208	-0.392	-0.392	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.022	0.034	28.133	0.318	0.318	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.011	-0.010	30.229	-0.235	-0.235	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.035	0.011	33.026	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.900	-0.944	35.456	-7.570	-7.570	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.030	-0.012	38.087	0.166	0.166	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.047	-0.020	33.200	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.040	0.009	34.231	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.014	0.007	29.078	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.006	0.008	27.276	-0.179	-0.179	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.899	0.968	28.865	8.943	8.943	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.036	0.011	31.025	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.034	0.013	28.145	0.134	0.134	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.004	0.001	26.968	-0.358	-0.358	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.051	0.027	24.973	-0.488	-0.488	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.022	-0.025	25.265	0.191	0.191	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.010	-0.005	21.937	-0.253	-0.253	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.051	-0.010	21.498	0.772	0.772	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.050	0.009	21.974	-0.606	-0.606	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.020	-0.016	19.347	0.295	0.295	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.749	0.864	23.172	9.869	9.869	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.048	0.017	19.659	-0.260	-0.260	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.029	-0.003	23.351	0.166	0.166	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.057	-0.012	19.861	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.835	-0.899	21.816	-12.916	-12.916	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.024	-0.001	25.233	0.511	0.511	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.045	-0.031	24.738	-0.439	-0.439	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.059	0.042	26.687	0.378	0.378	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.017	0.005	28.447	-0.375	-0.375	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.020	-0.016	26.408	0.189	0.189	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.784	-0.902	31.542	-8.838	-8.838	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.794	-0.895	32.122	-9.606	-9.606	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.008	-0.013	33.149	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.027	-0.004	34.075	-0.100	-0.100	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.920	-0.941	36.224	-7.679	-7.679	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.038	-0.013	37.838	0.186	0.186	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.807	-0.902	32.724	-9.878	-9.878	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.041	-0.043	35.928	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.042	0.033	37.818	0.225	0.225	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.027	0.025	40.280	-0.136	-0.136	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	-0.016	41.750	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.033	-0.008	41.831	0.080	0.080	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.054	0.022	38.497	-0.179	-0.179	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.022	-0.013	37.735	0.122	0.122	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.022	-0.014	33.704	-0.088	-0.088	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.865	0.941	32.827	9.214	9.214	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.031	-0.010	27.923	-0.218	-0.218	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.051	0.037	26.430	0.112	0.112	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.006	-0.012	23.500	-0.427	-0.427	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.729	-0.829	18.432	-17.809	-17.809	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.052	0.017	19.307	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.007	0.004	15.014	-0.297	-0.297	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.004	-0.001	16.989	-0.553	-0.553	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.008	0.005	19.113	0.417	0.417	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.011	0.010	15.751	0.093	0.093	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.013	-0.005	16.001	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.799	0.879	17.548	13.016	13.016	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.831	-0.934	20.741	-12.943	-12.943	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.029	-0.013	14.062	0.083	0.083	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.049	0.001	18.145	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.025	0.020	20.119	0.042	0.042	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.011	-0.002	19.635	0.411	0.411	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.021	0.004	19.385	0.142	0.142	0.000	0.000	0.000	0.000
230	A	230	HIS	1	0.816	0.883	19.968	13.472	13.472	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.882	0.946	23.565	11.737	11.737	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.014	0.002	18.529	0.392	0.392	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.078	-0.058	17.335	0.278	0.278	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.016	0.011	23.564	0.400	0.400	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.046	-0.036	24.345	0.457	0.457	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.004	0.015	27.155	0.025	0.025	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.012	-0.004	28.564	0.410	0.410	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	-0.034	31.902	-0.127	-0.127	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.028	0.007	32.676	0.122	0.122	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.027	0.022	35.132	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.844	0.924	36.249	8.313	8.313	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.017	0.015	36.396	-0.329	-0.329	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.003	-0.003	37.405	0.211	0.211	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.847	0.909	39.290	7.519	7.519	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.005	0.007	38.451	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.000	0.000	41.173	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.018	-0.014	38.994	0.055	0.055	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.010	-0.003	38.917	0.124	0.124	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.074	0.038	42.199	0.028	0.028	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.025	0.010	42.927	0.115	0.115	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.029	-0.020	36.371	0.021	0.021	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.942	-0.969	42.925	-6.876	-6.876	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.057	-0.026	46.036	0.148	0.148	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.025	44.487	0.142	0.142	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.026	-0.001	46.059	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.026	-0.005	40.283	-0.096	-0.096	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.835	-0.921	40.232	-7.545	-7.545	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.014	0.011	33.709	-0.176	-0.176	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.010	0.008	32.373	0.031	0.031	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.064	0.002	33.061	-0.215	-0.215	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.800	-0.888	26.918	-11.771	-11.771	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.814	-0.885	28.077	-11.879	-11.879	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.006	0.009	28.568	-0.353	-0.353	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.827	0.906	26.385	10.620	10.620	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.013	-0.035	23.319	-0.503	-0.503	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.020	0.011	24.028	-0.655	-0.655	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.034	0.013	25.024	-0.516	-0.516	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.010	-0.002	26.045	0.430	0.430	0.000	0.000	0.000	0.000
269	A	269	HIS	0	-0.015	-0.011	27.800	0.055	0.055	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.730	-0.836	30.136	-9.817	-9.817	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.019	-0.011	28.757	0.248	0.248	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.894	0.941	30.894	10.220	10.220	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.046	0.026	33.981	0.282	0.282	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.081	-0.021	31.793	0.237	0.237	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.839	-0.920	35.836	-7.994	-7.994	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.028	-0.025	37.019	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.030	-0.004	37.882	-0.130	-0.130	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.119	0.058	38.190	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.788	-0.881	31.461	-10.390	-10.390	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.037	-0.025	34.012	-0.421	-0.421	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.879	-0.936	36.320	-7.890	-7.890	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.002	-0.005	32.690	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.847	0.930	30.576	9.524	9.524	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.010	-0.005	32.725	-0.124	-0.124	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.025	-0.001	33.717	0.137	0.137	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.003	-0.020	29.767	0.019	0.019	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.028	0.001	31.204	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.045	-0.048	32.415	0.124	0.124	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.842	0.918	31.731	9.033	9.033	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.048	0.018	25.055	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.943	0.985	30.388	8.240	8.240	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.871	-0.915	33.430	-8.714	-8.714	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.045	0.047	28.192	0.119	0.119	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.002	-0.003	30.796	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.028	-0.014	31.696	0.148	0.148	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.011	-0.016	32.928	0.216	0.216	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.006	0.004	27.698	0.068	0.068	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.031	-0.005	31.831	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.856	0.924	34.706	8.134	8.134	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.014	0.027	33.269	0.170	0.170	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.800	0.884	35.028	8.224	8.224	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.043	0.035	35.598	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.069	-0.032	28.238	-0.159	-0.159	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.032	0.026	32.593	0.160	0.160	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.005	0.002	31.336	-0.309	-0.309	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.002	-0.018	30.137	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.025	0.008	24.232	-0.211	-0.211	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.031	0.012	23.751	-0.420	-0.420	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.038	0.019	25.547	0.473	0.473	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.048	0.016	26.494	-0.362	-0.362	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.025	0.012	25.900	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	TYR	0	0.000	0.004	18.214	-0.386	-0.386	0.000	0.000	0.000	0.000
313	A	313	MET	0	0.048	0.023	22.792	-0.491	-0.491	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.823	0.914	24.730	9.385	9.385	0.000	0.000	0.000	0.000
315	A	315	ASN	0	0.001	-0.003	19.697	0.268	0.268	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.045	0.016	19.249	-0.421	-0.421	0.000	0.000	0.000	0.000
317	A	317	PHE	0	0.013	0.005	21.149	-0.297	-0.297	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.843	0.935	22.530	12.699	12.699	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.972	-0.979	16.521	-16.707	-16.707	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.766	0.890	19.573	12.878	12.878	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.050	-0.062	20.584	-0.233	-0.233	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.039	-0.014	19.240	0.402	0.402	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.003	0.011	23.122	0.419	0.419	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.056	-0.042	25.364	-0.602	-0.602	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.881	-0.939	25.637	-11.200	-11.200	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.796	-0.900	28.289	-9.057	-9.057	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.016	-0.018	31.388	-0.092	-0.092	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.018	-0.009	33.717	0.284	0.284	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.032	-0.006	32.544	0.162	0.162	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.843	0.924	33.578	8.324	8.324	0.000	0.000	0.000	0.000
331	A	331	PHE	0	0.030	0.012	27.324	-0.132	-0.132	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.029	0.012	30.635	0.251	0.251	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.002	-0.001	29.884	-0.388	-0.388	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.796	-0.902	28.565	-10.256	-10.256	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.826	0.906	29.410	9.376	9.376	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.052	0.030	28.894	-0.184	-0.184	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.815	0.897	23.760	11.636	11.636	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.015	0.023	24.954	-0.472	-0.472	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.734	-0.870	26.321	-10.478	-10.478	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.925	0.966	21.414	13.626	13.626	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.016	0.000	20.220	-0.582	-0.582	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.020	0.001	22.516	-0.408	-0.408	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.901	0.959	23.783	12.581	12.581	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.037	-0.015	18.261	-0.419	-0.419	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.020	-0.020	19.287	-0.471	-0.471	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.064	-0.051	21.361	0.043	0.043	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.834	-0.897	24.040	-11.675	-11.675	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.071	-0.030	17.924	-0.131	-0.131	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.002	-0.013	15.581	-0.886	-0.886	0.000	0.000	0.000	0.000
350	A	350	THR	0	0.054	0.025	19.254	0.467	0.467	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.724	-0.824	20.262	-13.397	-13.397	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.834	-0.909	21.108	-13.280	-13.280	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.043	-0.027	18.865	0.060	0.060	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.023	-0.008	13.344	-1.047	-1.047	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.028	0.005	17.414	-0.691	-0.691	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.843	0.912	19.773	13.094	13.094	0.000	0.000	0.000	0.000
357	A	357	PHE	0	-0.018	-0.025	12.879	-0.469	-0.469	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.036	-0.026	12.282	-1.005	-1.005	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.892	0.956	16.012	16.541	16.541	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.017	0.000	18.696	0.235	0.235	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.025	0.011	21.084	0.334	0.334	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.017	-0.041	23.836	-0.573	-0.573	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.927	0.966	25.858	11.805	11.805	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.870	0.921	27.663	9.657	9.657	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.047	-0.048	29.951	0.144	0.144	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.013	-0.008	28.832	-0.286	-0.286	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.039	-0.004	31.202	0.159	0.159	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.060	-0.049	31.656	0.234	0.234	0.000	0.000	0.000	0.000
369	A	369	PHE	0	0.025	0.017	35.018	0.154	0.154	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.858	-0.925	31.841	-10.037	-10.037	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.838	0.930	34.032	8.685	8.685	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.000	-0.003	34.094	0.296	0.296	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.007	0.023	30.542	-0.357	-0.357	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.015	-0.007	29.543	0.338	0.338	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.893	0.962	27.520	11.163	11.163	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.018	-0.003	23.198	0.019	0.019	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.062	0.013	23.107	-0.565	-0.565	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.052	0.046	17.656	-0.115	-0.115	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.067	0.046	18.482	-1.269	-1.269	0.000	0.000	0.000	0.000
380	A	380	PRO	0	0.000	-0.009	18.190	-1.114	-1.114	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.921	0.943	14.435	19.841	19.841	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.012	0.011	18.143	-0.314	-0.314	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.018	0.005	20.891	0.601	0.601	0.000	0.000	0.000	0.000
384	A	384	TYR	0	0.007	-0.030	15.573	-0.437	-0.437	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.050	-0.024	13.905	-0.960	-0.960	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.005	0.001	8.167	0.668	0.668	0.000	0.000	0.000	0.000
387	A	387	TYR	0	0.021	0.003	6.506	1.716	1.716	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.749	-0.858	12.082	-19.367	-19.367	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.019	0.032	15.370	1.106	1.106	0.000	0.000	0.000	0.000
390	A	390	PHE	0	0.072	0.010	17.217	-0.139	-0.139	0.000	0.000	0.000	0.000
391	A	391	ASN	0	-0.053	-0.005	19.817	1.181	1.181	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.010	-0.003	18.800	-0.471	-0.471	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.879	0.921	13.374	21.462	21.462	0.000	0.000	0.000	0.000
394	A	394	ASN	0	-0.068	-0.040	19.530	0.208	0.208	0.000	0.000	0.000	0.000
395	A	395	THR	0	0.054	0.036	22.178	0.554	0.554	0.000	0.000	0.000	0.000
396	A	396	ASN	0	-0.011	-0.008	24.448	-0.275	-0.275	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.026	0.007	23.435	0.279	0.279	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.001	0.011	21.630	-0.162	-0.162	0.000	0.000	0.000	0.000
399	A	399	ALA	0	-0.014	-0.008	22.881	-0.104	-0.104	0.000	0.000	0.000	0.000
400	A	400	ASN	0	-0.022	-0.024	26.030	0.005	0.005	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.032	0.028	22.819	0.302	0.302	0.000	0.000	0.000	0.000
402	A	402	ASN	0	-0.003	-0.012	25.537	0.326	0.326	0.000	0.000	0.000	0.000
403	A	403	GLY	0	0.014	0.012	23.576	0.240	0.240	0.000	0.000	0.000	0.000
404	A	404	GLN	0	0.007	-0.018	22.877	-0.411	-0.411	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.020	0.029	25.672	0.457	0.457	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.033	-0.025	29.327	0.082	0.082	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.887	-0.951	30.935	-8.708	-8.708	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.079	-0.035	29.920	0.132	0.132	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.045	-0.025	24.739	0.132	0.132	0.000	0.000	0.000	0.000
410	A	410	ASN	0	0.063	0.033	28.936	-0.419	-0.419	0.000	0.000	0.000	0.000
411	A	411	MET	0	-0.036	-0.023	30.057	0.067	0.067	0.000	0.000	0.000	0.000
412	A	412	ASN	0	-0.059	-0.038	24.463	-0.570	-0.570	0.000	0.000	0.000	0.000
413	A	413	PHE	0	-0.052	-0.020	25.111	-0.304	-0.304	0.000	0.000	0.000	0.000
414	A	414	THR	0	0.001	0.005	29.734	0.399	0.399	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.842	0.927	32.825	8.680	8.680	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.045	-0.014	32.385	0.169	0.169	0.000	0.000	0.000	0.000
417	A	417	LYS	1	0.838	0.923	36.116	8.572	8.572	0.000	0.000	0.000	0.000
418	A	418	ASN	0	0.000	-0.002	36.582	-0.421	-0.421	0.000	0.000	0.000	0.000
419	A	419	PHE	0	0.014	-0.008	33.674	0.078	0.078	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.017	-0.016	39.266	0.074	0.074	0.000	0.000	0.000	0.000
421	A	421	GLY	0	-0.032	-0.007	41.117	0.088	0.088	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.096	-0.039	41.409	0.163	0.163	0.000	0.000	0.000	0.000
423	A	423	PHE	-1	-0.926	-0.949	37.606	-7.171	-7.171	0.000	0.000	0.000	0.000

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