FMO DATABASE

FMODB ID: 869VY

Calculation Name: 4EPS-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol | chloride ion

Ligand 3-letter code: GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EPS

Chain ID: A

ChEMBL ID:

UniProt ID: A7M4E1

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	503
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9087288.24292
FMO2-HF: Nuclear repulsion	8888543.1227
FMO2-HF: Total energy	-198745.120219
FMO2-MP2: Total energy	-199321.720845

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:32:ASN)

Summations of interaction energy for fragment #1(A:32:ASN)

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.
-146.382	-143.993	1.189	-1.204	-2.376	-0.003

Interaction energy analysis for fragmet #1(A:32:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.927

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	34	ARG	1	0.887	0.955	3.858	32.018	33.450	-0.001	-0.540	-0.891	0.001
5	A	36	GLY	0	-0.020	0.009	4.552	3.537	3.638	-0.001	-0.012	-0.088	0.000
6	A	37	ILE	0	-0.033	-0.015	3.631	-6.168	-5.760	0.001	-0.230	-0.180	-0.002
7	A	38	VAL	0	-0.039	-0.021	2.284	-2.496	-2.082	1.191	-0.404	-1.202	-0.002
8	A	39	LEU	0	0.016	0.016	4.489	3.689	3.723	-0.001	-0.018	-0.015	0.000
4	A	35	ASN	0	0.055	0.008	6.169	3.036	3.036	0.000	0.000	0.000	0.000
9	A	40	ASN	0	-0.061	-0.046	7.706	-1.072	-1.072	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.032	0.015	10.404	0.964	0.964	0.000	0.000	0.000	0.000
11	A	42	THR	0	-0.021	-0.001	14.102	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-0.731	-0.820	17.309	-11.940	-11.940	0.000	0.000	0.000	0.000
13	A	44	THR	0	-0.061	-0.060	20.829	0.202	0.202	0.000	0.000	0.000	0.000
14	A	45	GLY	0	-0.002	0.006	23.474	0.308	0.308	0.000	0.000	0.000	0.000
15	A	46	ILE	0	-0.049	-0.013	25.963	0.251	0.251	0.000	0.000	0.000	0.000
16	A	47	ILE	0	0.020	0.005	28.942	0.169	0.169	0.000	0.000	0.000	0.000
17	A	48	SER	0	0.032	0.000	31.478	0.270	0.270	0.000	0.000	0.000	0.000
18	A	49	ASN	0	0.021	-0.006	35.172	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	50	GLU	-1	-0.806	-0.892	37.448	-7.262	-7.262	0.000	0.000	0.000	0.000
20	A	51	PRO	0	-0.037	-0.013	39.414	0.072	0.072	0.000	0.000	0.000	0.000
21	A	52	SER	0	-0.041	-0.022	35.362	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	53	THR	0	-0.003	0.007	35.434	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	54	ARG	1	0.943	0.960	30.248	9.168	9.168	0.000	0.000	0.000	0.000
24	A	55	THR	0	-0.046	-0.054	30.357	-0.412	-0.412	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.876	-0.902	31.902	-8.747	-8.747	0.000	0.000	0.000	0.000
26	A	57	ASP	-1	-0.779	-0.860	33.065	-9.079	-9.079	0.000	0.000	0.000	0.000
27	A	58	THR	0	-0.056	-0.038	26.668	-0.223	-0.223	0.000	0.000	0.000	0.000
28	A	59	GLY	0	-0.033	-0.011	28.818	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	60	PHE	0	-0.104	-0.053	28.699	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	61	VAL	0	0.025	0.023	22.488	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	62	THR	0	-0.035	-0.037	21.521	0.115	0.115	0.000	0.000	0.000	0.000
32	A	63	THR	0	-0.037	-0.030	19.013	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	64	PHE	0	-0.013	0.001	17.373	-0.926	-0.926	0.000	0.000	0.000	0.000
34	A	65	THR	0	-0.015	-0.014	18.734	-0.355	-0.355	0.000	0.000	0.000	0.000
35	A	66	GLN	0	-0.015	-0.013	15.918	-1.335	-1.335	0.000	0.000	0.000	0.000
36	A	67	GLY	0	-0.034	-0.021	16.813	0.859	0.859	0.000	0.000	0.000	0.000
37	A	68	ASP	-1	-0.783	-0.853	17.815	-13.919	-13.919	0.000	0.000	0.000	0.000
38	A	69	GLN	0	-0.063	-0.044	16.486	-0.493	-0.493	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.023	0.016	13.075	0.790	0.790	0.000	0.000	0.000	0.000
40	A	71	GLY	0	-0.025	-0.004	16.456	-0.439	-0.439	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.048	-0.027	12.271	0.114	0.114	0.000	0.000	0.000	0.000
42	A	73	PHE	0	0.013	0.003	16.432	0.196	0.196	0.000	0.000	0.000	0.000
43	A	74	ALA	0	0.007	0.008	16.057	-0.409	-0.409	0.000	0.000	0.000	0.000
44	A	75	VAL	0	0.010	0.007	18.038	0.425	0.425	0.000	0.000	0.000	0.000
45	A	76	LYS	1	0.868	0.923	20.701	12.060	12.060	0.000	0.000	0.000	0.000
46	A	77	ASP	-1	-0.880	-0.935	22.526	-10.991	-10.991	0.000	0.000	0.000	0.000
47	A	78	GLY	0	0.014	0.014	25.940	0.350	0.350	0.000	0.000	0.000	0.000
48	A	79	ALA	0	-0.005	0.003	25.866	0.223	0.223	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.012	0.001	21.337	-0.393	-0.393	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.020	-0.009	17.818	0.219	0.219	0.000	0.000	0.000	0.000
51	A	82	ASP	-1	-0.911	-0.961	19.982	-12.304	-12.304	0.000	0.000	0.000	0.000
52	A	83	GLU	-1	-0.963	-0.974	15.524	-16.549	-16.549	0.000	0.000	0.000	0.000
53	A	84	ILE	0	-0.047	-0.041	13.589	-1.040	-1.040	0.000	0.000	0.000	0.000
54	A	85	ASN	0	0.043	0.023	16.729	0.387	0.387	0.000	0.000	0.000	0.000
55	A	86	ASN	0	0.041	0.033	19.679	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	87	MET	0	-0.010	0.008	12.693	-0.559	-0.559	0.000	0.000	0.000	0.000
57	A	88	PRO	0	0.003	0.012	15.605	-0.327	-0.327	0.000	0.000	0.000	0.000
58	A	89	PHE	0	-0.031	-0.026	8.391	-1.478	-1.478	0.000	0.000	0.000	0.000
59	A	90	THR	0	0.024	0.006	12.337	1.602	1.602	0.000	0.000	0.000	0.000
60	A	91	PHE	0	0.021	0.027	11.995	-2.203	-2.203	0.000	0.000	0.000	0.000
61	A	92	ASN	0	0.047	0.003	9.165	1.709	1.709	0.000	0.000	0.000	0.000
62	A	93	GLY	0	0.030	0.022	13.349	0.287	0.287	0.000	0.000	0.000	0.000
63	A	94	SER	0	-0.069	-0.036	10.774	0.295	0.295	0.000	0.000	0.000	0.000
64	A	95	SER	0	-0.081	-0.036	7.365	-2.573	-2.573	0.000	0.000	0.000	0.000
65	A	96	TRP	0	0.049	0.030	8.958	1.396	1.396	0.000	0.000	0.000	0.000
66	A	97	SER	0	-0.062	-0.026	7.518	-2.604	-2.604	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.084	0.027	8.335	2.467	2.467	0.000	0.000	0.000	0.000
68	A	99	LYS	1	0.932	0.969	8.812	15.896	15.896	0.000	0.000	0.000	0.000
69	A	100	PRO	0	-0.020	-0.008	5.900	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	101	ILE	0	0.081	0.044	7.413	1.305	1.305	0.000	0.000	0.000	0.000
71	A	102	LEU	0	-0.047	-0.031	7.353	-2.764	-2.764	0.000	0.000	0.000	0.000
72	A	103	TYR	0	-0.041	-0.042	8.936	1.347	1.347	0.000	0.000	0.000	0.000
73	A	104	ASP	-1	-0.853	-0.942	10.593	-16.288	-16.288	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.844	-0.901	14.349	-15.718	-15.718	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.828	0.920	17.183	14.446	14.446	0.000	0.000	0.000	0.000
76	A	107	LEU	0	-0.007	-0.023	12.132	0.391	0.391	0.000	0.000	0.000	0.000
77	A	108	VAL	0	-0.020	-0.005	16.038	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	109	GLY	0	-0.035	-0.020	18.053	0.539	0.539	0.000	0.000	0.000	0.000
79	A	110	VAL	0	-0.060	-0.010	16.766	0.494	0.494	0.000	0.000	0.000	0.000
80	A	111	ASN	0	-0.028	0.004	17.743	-0.617	-0.617	0.000	0.000	0.000	0.000
81	A	112	PHE	0	0.029	-0.008	13.581	-0.183	-0.183	0.000	0.000	0.000	0.000
82	A	113	TYR	0	0.019	0.005	16.953	0.356	0.356	0.000	0.000	0.000	0.000
83	A	114	ALA	0	0.014	0.004	15.829	-0.375	-0.375	0.000	0.000	0.000	0.000
84	A	115	TYR	0	-0.026	-0.023	17.929	0.631	0.631	0.000	0.000	0.000	0.000
85	A	116	TYR	0	-0.024	-0.026	19.284	-0.645	-0.645	0.000	0.000	0.000	0.000
86	A	117	PRO	0	0.034	0.028	21.384	0.415	0.415	0.000	0.000	0.000	0.000
87	A	118	TYR	0	-0.011	-0.029	19.022	0.343	0.343	0.000	0.000	0.000	0.000
88	A	119	GLN	0	0.002	-0.004	21.108	0.663	0.663	0.000	0.000	0.000	0.000
89	A	120	SER	0	0.003	-0.007	22.843	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	121	GLU	-1	-0.849	-0.894	23.891	-10.326	-10.326	0.000	0.000	0.000	0.000
91	A	122	MET	0	-0.026	-0.014	23.431	0.088	0.088	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.054	-0.038	26.544	0.080	0.080	0.000	0.000	0.000	0.000
93	A	124	GLY	0	-0.037	-0.019	29.323	0.220	0.220	0.000	0.000	0.000	0.000
94	A	125	LYS	1	0.920	0.954	27.571	9.499	9.499	0.000	0.000	0.000	0.000
95	A	126	THR	0	-0.019	-0.007	24.290	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	127	ASP	-1	-0.851	-0.928	27.695	-8.720	-8.720	0.000	0.000	0.000	0.000
97	A	128	LEU	0	-0.043	-0.028	25.494	-0.350	-0.350	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.093	-0.038	29.076	0.067	0.067	0.000	0.000	0.000	0.000
99	A	130	GLY	0	0.016	0.010	32.207	0.145	0.145	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.946	-0.978	29.761	-9.103	-9.103	0.000	0.000	0.000	0.000
101	A	132	ASP	-1	-0.833	-0.896	27.973	-10.291	-10.291	0.000	0.000	0.000	0.000
102	A	133	PHE	0	0.014	0.005	22.279	0.051	0.051	0.000	0.000	0.000	0.000
103	A	134	PHE	0	0.023	-0.001	20.851	-0.150	-0.150	0.000	0.000	0.000	0.000
104	A	135	ALA	0	0.053	0.043	27.048	0.131	0.131	0.000	0.000	0.000	0.000
105	A	136	PRO	0	-0.037	-0.020	29.695	0.183	0.183	0.000	0.000	0.000	0.000
106	A	137	LEU	0	-0.037	-0.011	25.508	0.127	0.127	0.000	0.000	0.000	0.000
107	A	138	ALA	0	-0.011	-0.012	29.504	0.102	0.102	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.014	-0.008	30.895	0.191	0.191	0.000	0.000	0.000	0.000
109	A	140	GLY	0	-0.045	-0.019	33.228	0.230	0.230	0.000	0.000	0.000	0.000
110	A	141	TRP	0	-0.036	-0.018	27.002	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	142	GLU	-1	-0.974	-0.999	32.961	-8.016	-8.016	0.000	0.000	0.000	0.000
112	A	143	LEU	0	-0.061	-0.018	32.922	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.030	-0.034	35.256	0.307	0.307	0.000	0.000	0.000	0.000
114	A	145	THR	0	0.028	-0.003	37.094	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	146	GLU	-1	-0.850	-0.886	37.526	-7.703	-7.703	0.000	0.000	0.000	0.000
116	A	147	GLN	0	-0.064	-0.050	34.137	-0.380	-0.380	0.000	0.000	0.000	0.000
117	A	148	SER	0	0.076	0.038	34.472	-0.251	-0.251	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.811	-0.892	31.491	-9.770	-9.770	0.000	0.000	0.000	0.000
119	A	150	GLN	0	0.019	-0.013	27.297	-0.346	-0.346	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.936	0.968	24.614	11.715	11.715	0.000	0.000	0.000	0.000
121	A	152	ALA	0	-0.045	-0.016	28.513	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	153	TYR	0	0.044	0.022	28.808	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	154	ALA	0	0.015	0.006	24.957	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	155	LYS	1	0.894	0.954	26.158	9.357	9.357	0.000	0.000	0.000	0.000
125	A	156	GLN	0	0.013	0.010	27.362	0.311	0.311	0.000	0.000	0.000	0.000
126	A	157	ASP	-1	-0.790	-0.877	26.668	-10.594	-10.594	0.000	0.000	0.000	0.000
127	A	158	LEU	0	-0.009	0.018	25.368	-0.449	-0.449	0.000	0.000	0.000	0.000
128	A	159	MET	0	-0.052	-0.023	22.302	0.037	0.037	0.000	0.000	0.000	0.000
129	A	160	THR	0	0.038	0.013	21.939	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	161	SER	0	-0.038	-0.007	18.754	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	162	ASN	0	0.030	0.017	20.869	0.491	0.491	0.000	0.000	0.000	0.000
132	A	163	ALA	0	0.029	0.019	20.332	-0.574	-0.574	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.059	-0.022	15.130	0.083	0.083	0.000	0.000	0.000	0.000
134	A	165	ALA	0	0.034	0.013	16.518	-0.151	-0.151	0.000	0.000	0.000	0.000
135	A	166	LEU	0	0.002	-0.001	9.757	-0.807	-0.807	0.000	0.000	0.000	0.000
136	A	167	ILE	0	-0.015	-0.001	11.539	0.983	0.983	0.000	0.000	0.000	0.000
137	A	168	GLY	0	0.015	-0.006	10.169	-2.262	-2.262	0.000	0.000	0.000	0.000
138	A	169	GLU	-1	-0.871	-0.931	10.825	-15.992	-15.992	0.000	0.000	0.000	0.000
139	A	170	ASN	0	-0.025	-0.015	10.833	-1.529	-1.529	0.000	0.000	0.000	0.000
140	A	171	GLY	0	0.021	0.008	9.278	-1.253	-1.253	0.000	0.000	0.000	0.000
141	A	172	ASN	0	-0.093	-0.054	6.114	-7.951	-7.951	0.000	0.000	0.000	0.000
142	A	173	TYR	0	0.052	0.031	5.716	2.748	2.748	0.000	0.000	0.000	0.000
143	A	174	SER	0	-0.034	-0.008	5.522	-3.779	-3.779	0.000	0.000	0.000	0.000
144	A	175	LEU	0	0.031	0.027	7.791	2.058	2.058	0.000	0.000	0.000	0.000
145	A	176	SER	0	-0.016	-0.011	10.350	-0.794	-0.794	0.000	0.000	0.000	0.000
146	A	177	PHE	0	0.025	0.008	12.033	0.973	0.973	0.000	0.000	0.000	0.000
147	A	178	GLN	0	0.018	0.005	15.553	0.239	0.239	0.000	0.000	0.000	0.000
148	A	179	LEU	0	-0.007	-0.004	18.081	0.425	0.425	0.000	0.000	0.000	0.000
149	A	180	THR	0	0.028	0.027	20.810	0.260	0.260	0.000	0.000	0.000	0.000
150	A	181	HIS	1	0.766	0.842	24.652	11.281	11.281	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.804	0.852	26.590	10.336	10.336	0.000	0.000	0.000	0.000
152	A	183	MET	0	-0.025	0.008	29.318	0.466	0.466	0.000	0.000	0.000	0.000
153	A	184	SER	0	0.003	-0.009	31.780	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	185	LEU	0	-0.032	-0.016	32.100	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	186	VAL	0	0.022	0.019	35.234	0.147	0.147	0.000	0.000	0.000	0.000
156	A	187	VAL	0	-0.026	-0.020	35.886	-0.199	-0.199	0.000	0.000	0.000	0.000
157	A	188	VAL	0	0.021	0.006	38.663	0.195	0.195	0.000	0.000	0.000	0.000
158	A	189	LYS	1	0.794	0.909	40.828	7.465	7.465	0.000	0.000	0.000	0.000
159	A	190	LEU	0	0.055	0.020	42.972	0.151	0.151	0.000	0.000	0.000	0.000
160	A	191	PRO	0	-0.016	0.007	45.850	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	192	SER	0	0.006	0.001	44.438	0.004	0.004	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.054	-0.038	47.628	0.143	0.143	0.000	0.000	0.000	0.000
163	A	194	ARG	1	0.879	0.954	45.650	6.942	6.942	0.000	0.000	0.000	0.000
164	A	195	TYR	0	0.007	-0.003	48.292	0.104	0.104	0.000	0.000	0.000	0.000
165	A	196	ILE	0	-0.032	-0.012	49.027	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	197	PHE	0	0.030	0.000	51.102	0.146	0.146	0.000	0.000	0.000	0.000
167	A	198	THR	0	-0.057	-0.043	53.199	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	199	ASP	-1	-0.806	-0.895	55.959	-5.449	-5.449	0.000	0.000	0.000	0.000
169	A	200	ALA	0	-0.025	-0.017	59.038	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	201	GLU	-1	-0.956	-0.976	60.712	-4.962	-4.962	0.000	0.000	0.000	0.000
171	A	202	GLY	0	-0.046	-0.010	58.443	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	203	VAL	0	-0.068	-0.039	54.563	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	204	ALA	0	-0.001	-0.005	50.974	0.017	0.017	0.000	0.000	0.000	0.000
174	A	205	MET	0	-0.062	-0.005	51.223	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	206	PRO	0	-0.050	-0.039	47.936	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	207	GLU	-1	-0.768	-0.876	44.890	-6.817	-6.817	0.000	0.000	0.000	0.000
177	A	208	GLU	-1	-0.927	-0.954	40.666	-7.683	-7.683	0.000	0.000	0.000	0.000
178	A	209	THR	0	-0.070	-0.042	38.928	-0.240	-0.240	0.000	0.000	0.000	0.000
179	A	210	PRO	0	-0.054	-0.025	40.804	0.166	0.166	0.000	0.000	0.000	0.000
180	A	211	TYR	0	0.021	0.014	43.625	-0.111	-0.111	0.000	0.000	0.000	0.000
181	A	212	VAL	0	-0.054	-0.044	43.625	0.119	0.119	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.041	0.045	46.363	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	214	MET	0	-0.041	-0.046	42.675	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	215	SER	0	-0.026	-0.017	47.192	0.124	0.124	0.000	0.000	0.000	0.000
185	A	216	VAL	0	0.062	0.040	47.524	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	217	ASP	-1	-0.896	-0.956	49.865	-6.072	-6.072	0.000	0.000	0.000	0.000
187	A	218	VAL	0	-0.077	-0.027	45.305	0.034	0.034	0.000	0.000	0.000	0.000
188	A	219	ALA	0	-0.047	-0.018	46.979	-0.118	-0.118	0.000	0.000	0.000	0.000
189	A	220	PHE	0	-0.009	-0.006	43.662	0.078	0.078	0.000	0.000	0.000	0.000
190	A	221	TYR	0	0.013	0.011	46.575	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	222	LEU	0	-0.049	-0.023	44.116	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	223	ASP	-1	-0.773	-0.884	47.443	-6.359	-6.359	0.000	0.000	0.000	0.000
193	A	224	ASN	0	-0.063	-0.032	50.366	0.137	0.137	0.000	0.000	0.000	0.000
194	A	225	VAL	0	-0.008	0.006	51.584	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	226	GLU	-1	-0.918	-0.951	52.188	-5.653	-5.653	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.945	-0.984	50.822	-6.158	-6.158	0.000	0.000	0.000	0.000
197	A	228	GLY	0	-0.018	-0.011	49.439	-0.134	-0.134	0.000	0.000	0.000	0.000
198	A	229	THR	0	-0.018	-0.013	48.100	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	230	LYS	1	0.958	0.988	45.174	6.816	6.816	0.000	0.000	0.000	0.000
200	A	231	ILE	0	-0.069	-0.035	42.124	-0.143	-0.143	0.000	0.000	0.000	0.000
201	A	232	SER	0	-0.053	-0.052	39.843	0.131	0.131	0.000	0.000	0.000	0.000
202	A	233	PRO	0	-0.021	-0.014	37.963	-0.248	-0.248	0.000	0.000	0.000	0.000
203	A	234	TYR	0	0.006	0.017	31.487	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	235	TYR	0	-0.008	-0.033	35.880	0.089	0.089	0.000	0.000	0.000	0.000
205	A	236	ASP	-1	-0.801	-0.888	33.062	-9.683	-9.683	0.000	0.000	0.000	0.000
206	A	237	ALA	0	0.068	0.020	35.306	0.168	0.168	0.000	0.000	0.000	0.000
207	A	238	LYS	1	0.920	0.976	29.734	10.309	10.309	0.000	0.000	0.000	0.000
208	A	239	LYS	1	0.796	0.883	33.052	9.144	9.144	0.000	0.000	0.000	0.000
209	A	240	ASP	-1	-0.734	-0.828	36.767	-7.203	-7.203	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.746	-0.856	35.475	-8.495	-8.495	0.000	0.000	0.000	0.000
211	A	242	TYR	0	0.067	0.031	37.775	-0.211	-0.211	0.000	0.000	0.000	0.000
212	A	243	ARG	1	0.737	0.838	31.506	9.430	9.430	0.000	0.000	0.000	0.000
213	A	244	LEU	0	0.007	0.010	36.413	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.010	0.015	30.569	0.134	0.134	0.000	0.000	0.000	0.000
215	A	246	ARG	1	0.888	0.931	34.740	7.737	7.737	0.000	0.000	0.000	0.000
216	A	247	LYS	1	1.006	1.004	35.488	7.863	7.863	0.000	0.000	0.000	0.000
217	A	248	PRO	0	0.012	0.010	34.114	0.213	0.213	0.000	0.000	0.000	0.000
218	A	249	SER	0	-0.048	-0.023	37.060	0.114	0.114	0.000	0.000	0.000	0.000
219	A	250	SER	0	-0.055	-0.028	39.754	0.155	0.155	0.000	0.000	0.000	0.000
220	A	251	GLU	-1	-0.909	-0.977	42.158	-6.468	-6.468	0.000	0.000	0.000	0.000
221	A	252	ASN	0	-0.057	-0.033	44.257	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	253	GLN	0	-0.015	0.000	46.308	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	254	ILE	0	-0.014	-0.003	42.433	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	255	ILE	0	-0.010	-0.001	46.978	0.066	0.066	0.000	0.000	0.000	0.000
225	A	256	GLY	0	0.025	-0.003	48.410	-0.133	-0.133	0.000	0.000	0.000	0.000
226	A	257	HIS	0	0.029	0.005	49.034	0.059	0.059	0.000	0.000	0.000	0.000
227	A	258	TYR	0	0.047	-0.007	49.350	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	259	ASN	0	0.015	0.014	51.256	0.051	0.051	0.000	0.000	0.000	0.000
229	A	260	ASP	-1	-0.850	-0.911	53.811	-5.510	-5.510	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.782	0.879	54.339	5.861	5.861	0.000	0.000	0.000	0.000
231	A	262	GLN	0	0.020	0.010	53.072	-0.128	-0.128	0.000	0.000	0.000	0.000
232	A	263	CYS	0	-0.105	-0.043	48.854	0.031	0.031	0.000	0.000	0.000	0.000
233	A	264	THR	0	0.053	0.031	50.843	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	265	LEU	0	-0.038	-0.022	44.962	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	266	ASP	-1	-0.830	-0.912	46.717	-6.217	-6.217	0.000	0.000	0.000	0.000
236	A	267	THR	0	-0.042	-0.049	42.531	-0.105	-0.105	0.000	0.000	0.000	0.000
237	A	268	ALA	0	0.081	0.046	43.544	-0.134	-0.134	0.000	0.000	0.000	0.000
238	A	269	GLU	-1	-0.936	-0.972	44.409	-6.508	-6.508	0.000	0.000	0.000	0.000
239	A	270	LYS	1	0.770	0.888	41.831	6.498	6.498	0.000	0.000	0.000	0.000
240	A	271	MET	0	-0.030	0.018	38.765	-0.260	-0.260	0.000	0.000	0.000	0.000
241	A	272	LYS	1	0.968	0.981	36.345	7.524	7.524	0.000	0.000	0.000	0.000
242	A	273	GLU	-1	-0.808	-0.891	30.630	-9.401	-9.401	0.000	0.000	0.000	0.000
243	A	274	GLY	0	0.013	0.019	29.841	0.013	0.013	0.000	0.000	0.000	0.000
244	A	275	LYS	1	0.786	0.900	30.672	8.318	8.318	0.000	0.000	0.000	0.000
245	A	276	TYR	0	-0.024	-0.038	33.056	0.164	0.164	0.000	0.000	0.000	0.000
246	A	277	LYS	1	0.837	0.922	35.483	7.199	7.199	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.826	0.901	35.649	8.220	8.220	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.029	-0.013	40.404	0.169	0.169	0.000	0.000	0.000	0.000
249	A	280	VAL	0	-0.008	-0.012	43.445	-0.137	-0.137	0.000	0.000	0.000	0.000
250	A	281	VAL	0	-0.008	-0.005	45.629	0.150	0.150	0.000	0.000	0.000	0.000
251	A	282	ASP	-1	-0.836	-0.915	48.645	-5.887	-5.887	0.000	0.000	0.000	0.000
252	A	283	GLY	0	-0.011	0.001	50.016	0.040	0.040	0.000	0.000	0.000	0.000
253	A	284	GLY	0	-0.037	-0.012	46.313	-0.122	-0.122	0.000	0.000	0.000	0.000
254	A	285	TYR	0	-0.062	-0.044	44.240	0.048	0.048	0.000	0.000	0.000	0.000
255	A	286	LYS	1	0.902	0.943	46.302	6.096	6.096	0.000	0.000	0.000	0.000
256	A	287	GLU	-1	-0.825	-0.901	45.733	-6.970	-6.970	0.000	0.000	0.000	0.000
257	A	288	VAL	0	-0.033	-0.009	49.983	0.119	0.119	0.000	0.000	0.000	0.000
258	A	289	THR	0	-0.001	0.003	52.664	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	290	HIS	0	-0.068	-0.042	55.041	0.064	0.064	0.000	0.000	0.000	0.000
260	A	291	HIS	0	0.001	0.016	56.701	-0.136	-0.136	0.000	0.000	0.000	0.000
261	A	292	LEU	0	0.001	0.009	54.570	0.060	0.060	0.000	0.000	0.000	0.000
262	A	293	GLN	0	-0.044	-0.031	58.498	0.090	0.090	0.000	0.000	0.000	0.000
263	A	294	VAL	0	-0.019	-0.010	61.305	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	295	GLY	0	-0.047	-0.037	62.947	0.097	0.097	0.000	0.000	0.000	0.000
265	A	296	ASP	-1	-0.737	-0.862	60.143	-5.226	-5.226	0.000	0.000	0.000	0.000
266	A	297	TYR	0	-0.036	-0.022	61.181	0.010	0.010	0.000	0.000	0.000	0.000
267	A	298	TYR	0	0.059	0.009	51.258	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	299	TYR	0	-0.030	-0.026	55.785	0.093	0.093	0.000	0.000	0.000	0.000
269	A	300	ALA	0	0.070	0.031	53.389	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.804	-0.878	50.343	-6.153	-6.153	0.000	0.000	0.000	0.000
271	A	302	GLY	0	-0.005	-0.001	49.725	-0.158	-0.158	0.000	0.000	0.000	0.000
272	A	303	SER	0	-0.092	-0.054	51.294	0.031	0.031	0.000	0.000	0.000	0.000
273	A	304	VAL	0	-0.007	-0.010	53.781	0.056	0.056	0.000	0.000	0.000	0.000
274	A	305	VAL	0	0.025	0.016	56.784	0.011	0.011	0.000	0.000	0.000	0.000
275	A	306	SER	0	0.016	0.011	60.396	0.030	0.030	0.000	0.000	0.000	0.000
276	A	307	GLY	0	0.068	0.023	62.984	0.052	0.052	0.000	0.000	0.000	0.000
277	A	308	ASN	0	-0.124	-0.074	65.376	0.120	0.120	0.000	0.000	0.000	0.000
278	A	309	GLU	-1	-0.863	-0.910	65.524	-4.737	-4.737	0.000	0.000	0.000	0.000
279	A	310	ALA	0	-0.070	-0.041	67.627	0.050	0.050	0.000	0.000	0.000	0.000
280	A	311	GLU	-1	-0.974	-1.003	69.459	-4.399	-4.399	0.000	0.000	0.000	0.000
281	A	312	PRO	0	-0.017	0.004	65.104	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	313	ALA	0	0.027	0.016	62.357	0.045	0.045	0.000	0.000	0.000	0.000
283	A	314	LYS	1	0.894	0.939	63.364	4.659	4.659	0.000	0.000	0.000	0.000
284	A	315	ASP	-1	-0.890	-0.941	61.156	-5.102	-5.102	0.000	0.000	0.000	0.000
285	A	316	ASN	0	-0.005	-0.007	56.584	-0.053	-0.053	0.000	0.000	0.000	0.000
286	A	317	CYS	0	-0.030	0.014	57.477	-0.103	-0.103	0.000	0.000	0.000	0.000
287	A	318	ILE	0	-0.003	0.000	54.246	0.056	0.056	0.000	0.000	0.000	0.000
288	A	319	GLY	0	0.004	-0.018	58.606	0.025	0.025	0.000	0.000	0.000	0.000
289	A	320	ILE	0	-0.071	-0.013	59.936	0.031	0.031	0.000	0.000	0.000	0.000
290	A	321	VAL	0	0.022	0.019	57.265	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	322	CYS	0	-0.053	-0.025	59.394	0.087	0.087	0.000	0.000	0.000	0.000
292	A	323	TRP	0	-0.030	-0.024	54.534	0.081	0.081	0.000	0.000	0.000	0.000
293	A	324	VAL	0	0.007	0.011	56.491	-0.083	-0.083	0.000	0.000	0.000	0.000
294	A	325	GLY	0	0.002	0.000	54.605	0.070	0.070	0.000	0.000	0.000	0.000
295	A	326	ASN	0	0.072	0.023	47.611	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	327	PRO	0	-0.002	-0.002	50.458	0.082	0.082	0.000	0.000	0.000	0.000
297	A	328	MET	0	-0.028	0.028	45.374	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	329	PRO	0	0.019	0.015	49.326	0.073	0.073	0.000	0.000	0.000	0.000
299	A	330	SER	0	-0.096	-0.087	46.820	0.048	0.048	0.000	0.000	0.000	0.000
300	A	331	VAL	0	-0.038	-0.016	47.922	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	332	LEU	0	-0.036	-0.011	50.370	0.114	0.114	0.000	0.000	0.000	0.000
302	A	333	TYR	0	-0.033	-0.023	53.061	0.135	0.135	0.000	0.000	0.000	0.000
303	A	334	LYS	1	0.883	0.942	50.472	6.083	6.083	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.858	-0.911	52.091	-5.970	-5.970	0.000	0.000	0.000	0.000
305	A	336	VAL	0	-0.062	-0.017	55.041	0.139	0.139	0.000	0.000	0.000	0.000
306	A	337	ALA	0	0.004	-0.012	55.408	-0.088	-0.088	0.000	0.000	0.000	0.000
307	A	338	GLY	0	-0.005	-0.012	54.829	0.022	0.022	0.000	0.000	0.000	0.000
308	A	339	THR	0	-0.038	-0.007	49.518	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	340	PRO	0	-0.031	-0.012	50.650	-0.121	-0.121	0.000	0.000	0.000	0.000
310	A	341	TYR	0	-0.028	-0.032	49.690	-0.057	-0.057	0.000	0.000	0.000	0.000
311	A	342	THR	0	0.008	-0.005	45.281	-0.073	-0.073	0.000	0.000	0.000	0.000
312	A	343	ALA	0	0.072	0.012	41.444	0.006	0.006	0.000	0.000	0.000	0.000
313	A	344	THR	0	-0.054	-0.014	40.788	-0.174	-0.174	0.000	0.000	0.000	0.000
314	A	345	ASN	0	0.008	-0.008	42.367	-0.134	-0.134	0.000	0.000	0.000	0.000
315	A	346	ASP	-1	-0.764	-0.847	45.147	-6.679	-6.679	0.000	0.000	0.000	0.000
316	A	347	ALA	0	0.036	0.004	43.836	-0.151	-0.151	0.000	0.000	0.000	0.000
317	A	348	LEU	0	-0.004	0.012	44.175	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	349	LEU	0	0.000	-0.014	42.237	-0.092	-0.092	0.000	0.000	0.000	0.000
319	A	350	ARG	1	0.832	0.911	38.791	7.481	7.481	0.000	0.000	0.000	0.000
320	A	351	SER	0	-0.074	-0.059	39.570	-0.284	-0.284	0.000	0.000	0.000	0.000
321	A	352	HIS	0	0.025	0.020	41.244	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	353	PRO	0	0.012	0.003	39.227	0.179	0.179	0.000	0.000	0.000	0.000
323	A	354	ASN	0	0.020	-0.005	40.086	0.002	0.002	0.000	0.000	0.000	0.000
324	A	355	CYS	0	-0.063	0.010	43.793	0.147	0.147	0.000	0.000	0.000	0.000
325	A	356	VAL	0	-0.046	-0.033	46.228	0.104	0.104	0.000	0.000	0.000	0.000
326	A	357	HIS	1	0.807	0.846	46.841	6.701	6.701	0.000	0.000	0.000	0.000
327	A	358	GLY	0	0.053	0.013	51.728	0.157	0.157	0.000	0.000	0.000	0.000
328	A	359	LEU	0	-0.051	-0.011	53.135	-0.100	-0.100	0.000	0.000	0.000	0.000
329	A	360	VAL	0	0.032	0.017	55.318	0.119	0.119	0.000	0.000	0.000	0.000
330	A	361	MET	0	-0.020	-0.010	57.273	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	362	SER	0	0.019	0.017	58.955	0.030	0.030	0.000	0.000	0.000	0.000
332	A	363	LEU	0	-0.035	-0.021	60.288	0.121	0.121	0.000	0.000	0.000	0.000
333	A	364	TYR	0	0.045	0.029	61.139	0.117	0.117	0.000	0.000	0.000	0.000
334	A	365	THR	0	-0.049	-0.052	63.114	0.019	0.019	0.000	0.000	0.000	0.000
335	A	366	GLU	-1	-0.799	-0.890	64.900	-4.739	-4.739	0.000	0.000	0.000	0.000
336	A	367	THR	0	-0.046	-0.022	66.458	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	368	GLY	0	0.054	0.016	65.784	0.016	0.016	0.000	0.000	0.000	0.000
338	A	369	LYS	1	0.879	0.964	65.265	4.735	4.735	0.000	0.000	0.000	0.000
339	A	370	PHE	0	0.043	0.039	57.803	-0.060	-0.060	0.000	0.000	0.000	0.000
340	A	371	SER	0	0.057	0.012	59.932	-0.103	-0.103	0.000	0.000	0.000	0.000
341	A	372	PRO	0	0.015	0.018	60.569	0.113	0.113	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.039	-0.014	62.447	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	374	LEU	0	0.020	0.025	58.163	0.006	0.006	0.000	0.000	0.000	0.000
344	A	375	THR	0	-0.041	-0.023	61.126	0.101	0.101	0.000	0.000	0.000	0.000
345	A	376	GLN	0	-0.025	-0.011	54.448	0.053	0.053	0.000	0.000	0.000	0.000
346	A	377	SER	0	-0.069	-0.060	59.034	-0.025	-0.025	0.000	0.000	0.000	0.000
347	A	378	ILE	0	0.063	0.023	53.753	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	379	HIS	0	0.027	0.031	54.035	-0.190	-0.190	0.000	0.000	0.000	0.000
349	A	380	ASP	-1	-0.845	-0.920	54.525	-5.518	-5.518	0.000	0.000	0.000	0.000
350	A	381	TRP	0	0.007	0.014	47.822	0.014	0.014	0.000	0.000	0.000	0.000
351	A	382	PHE	0	0.063	0.050	47.735	-0.072	-0.072	0.000	0.000	0.000	0.000
352	A	383	MET	0	-0.036	-0.018	49.792	-0.158	-0.158	0.000	0.000	0.000	0.000
353	A	384	THR	0	-0.118	-0.063	50.641	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	385	THR	0	-0.019	-0.013	46.079	-0.163	-0.163	0.000	0.000	0.000	0.000
355	A	386	SER	0	-0.022	-0.026	41.693	0.061	0.061	0.000	0.000	0.000	0.000
356	A	387	PHE	0	0.034	0.012	41.708	-0.146	-0.146	0.000	0.000	0.000	0.000
357	A	388	THR	0	-0.041	-0.015	44.712	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	389	SER	0	-0.034	-0.009	41.973	0.085	0.085	0.000	0.000	0.000	0.000
359	A	390	SER	0	0.019	0.008	41.471	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	391	TYR	0	-0.033	-0.012	42.834	-0.100	-0.100	0.000	0.000	0.000	0.000
361	A	392	VAL	0	-0.024	-0.005	46.751	0.073	0.073	0.000	0.000	0.000	0.000
362	A	393	SER	0	0.027	-0.001	50.494	0.009	0.009	0.000	0.000	0.000	0.000
363	A	394	VAL	0	0.103	0.050	52.944	0.077	0.077	0.000	0.000	0.000	0.000
364	A	395	THR	0	-0.049	0.010	55.178	0.159	0.159	0.000	0.000	0.000	0.000
365	A	396	GLY	0	0.050	0.014	58.195	-0.054	-0.054	0.000	0.000	0.000	0.000
366	A	397	TYR	0	-0.085	-0.072	60.870	0.098	0.098	0.000	0.000	0.000	0.000
367	A	398	TYR	0	-0.003	-0.017	59.899	0.102	0.102	0.000	0.000	0.000	0.000
368	A	399	ASP	-1	-0.774	-0.868	55.348	-5.910	-5.910	0.000	0.000	0.000	0.000
369	A	400	ALA	0	-0.010	-0.002	54.555	0.083	0.083	0.000	0.000	0.000	0.000
370	A	401	ASN	0	-0.015	0.003	51.588	0.052	0.052	0.000	0.000	0.000	0.000
371	A	402	GLU	-1	-0.745	-0.826	56.103	-5.501	-5.501	0.000	0.000	0.000	0.000
372	A	403	ASN	0	0.009	-0.004	58.936	0.066	0.066	0.000	0.000	0.000	0.000
373	A	404	ASN	0	0.008	0.000	62.479	0.003	0.003	0.000	0.000	0.000	0.000
374	A	405	LYS	1	0.917	0.965	64.322	4.768	4.768	0.000	0.000	0.000	0.000
375	A	406	ASN	0	-0.007	-0.002	61.085	0.075	0.075	0.000	0.000	0.000	0.000
376	A	407	LYS	1	0.825	0.906	55.215	5.748	5.748	0.000	0.000	0.000	0.000
377	A	408	PRO	0	-0.032	-0.017	59.454	-0.061	-0.061	0.000	0.000	0.000	0.000
378	A	409	LEU	0	-0.014	0.015	61.838	0.021	0.021	0.000	0.000	0.000	0.000
379	A	410	ARG	1	0.767	0.866	56.222	5.478	5.478	0.000	0.000	0.000	0.000
380	A	411	PHE	0	0.005	-0.006	55.133	0.047	0.047	0.000	0.000	0.000	0.000
381	A	412	LEU	0	0.004	-0.016	52.375	-0.108	-0.108	0.000	0.000	0.000	0.000
382	A	413	GLY	0	0.014	0.008	52.843	-0.075	-0.075	0.000	0.000	0.000	0.000
383	A	414	TYR	0	0.004	-0.011	44.503	0.025	0.025	0.000	0.000	0.000	0.000
384	A	415	ASN	0	0.006	-0.015	48.446	-0.220	-0.220	0.000	0.000	0.000	0.000
385	A	416	ASN	0	-0.047	-0.047	49.523	-0.119	-0.119	0.000	0.000	0.000	0.000
386	A	417	SER	0	0.037	0.036	49.757	0.078	0.078	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.696	-0.794	43.792	-7.395	-7.395	0.000	0.000	0.000	0.000
388	A	419	VAL	0	-0.058	-0.030	47.228	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	420	LEU	0	-0.045	-0.026	49.190	0.056	0.056	0.000	0.000	0.000	0.000
390	A	421	ASP	-1	-0.815	-0.909	46.939	-6.549	-6.549	0.000	0.000	0.000	0.000
391	A	422	LEU	0	0.003	-0.001	42.937	-0.043	-0.043	0.000	0.000	0.000	0.000
392	A	423	TYR	0	-0.028	-0.014	46.816	0.040	0.040	0.000	0.000	0.000	0.000
393	A	424	TYR	0	-0.035	-0.036	48.616	-0.030	-0.030	0.000	0.000	0.000	0.000
394	A	425	ASP	-1	-0.907	-0.967	44.203	-7.145	-7.145	0.000	0.000	0.000	0.000
395	A	426	THR	0	-0.125	-0.052	46.630	-0.098	-0.098	0.000	0.000	0.000	0.000
396	A	427	PHE	0	-0.068	-0.048	48.299	0.039	0.039	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.836	0.944	45.279	7.007	7.007	0.000	0.000	0.000	0.000
398	A	429	THR	0	-0.044	-0.019	51.551	0.122	0.122	0.000	0.000	0.000	0.000
399	A	430	ASP	-1	-0.840	-0.913	54.168	-5.925	-5.925	0.000	0.000	0.000	0.000
400	A	431	PHE	0	-0.042	-0.040	56.280	0.128	0.128	0.000	0.000	0.000	0.000
401	A	432	GLU	-1	-0.834	-0.935	57.921	-5.185	-5.185	0.000	0.000	0.000	0.000
402	A	433	CYS	0	-0.080	-0.042	57.675	-0.026	-0.026	0.000	0.000	0.000	0.000
403	A	434	PHE	0	0.026	0.021	52.204	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	435	GLN	0	-0.005	0.008	55.956	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	436	TYR	0	-0.003	-0.019	58.234	0.045	0.045	0.000	0.000	0.000	0.000
406	A	437	GLN	0	-0.029	-0.025	51.852	0.056	0.056	0.000	0.000	0.000	0.000
407	A	438	ASP	-1	-0.876	-0.936	52.968	-6.073	-6.073	0.000	0.000	0.000	0.000
408	A	439	ASP	-1	-0.893	-0.932	55.350	-5.337	-5.337	0.000	0.000	0.000	0.000
409	A	440	CYS	0	-0.074	-0.033	57.055	0.071	0.071	0.000	0.000	0.000	0.000
410	A	441	GLU	-1	-0.799	-0.872	51.242	-6.233	-6.233	0.000	0.000	0.000	0.000
411	A	442	SER	0	-0.060	-0.049	54.764	-0.045	-0.045	0.000	0.000	0.000	0.000
412	A	443	SER	0	-0.094	-0.044	56.119	0.063	0.063	0.000	0.000	0.000	0.000
413	A	444	PHE	0	-0.057	-0.038	57.424	0.100	0.100	0.000	0.000	0.000	0.000
414	A	445	PRO	0	0.051	0.052	52.010	-0.031	-0.031	0.000	0.000	0.000	0.000
415	A	446	SER	0	-0.049	-0.065	50.605	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	447	PRO	0	0.005	0.014	48.865	-0.117	-0.117	0.000	0.000	0.000	0.000
417	A	448	SER	0	-0.003	-0.001	43.327	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	449	ILE	0	-0.056	-0.021	43.552	-0.173	-0.173	0.000	0.000	0.000	0.000
419	A	450	THR	0	-0.023	-0.029	45.094	0.038	0.038	0.000	0.000	0.000	0.000
420	A	451	THR	0	-0.027	-0.033	46.398	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	452	GLY	0	0.033	0.046	47.838	-0.048	-0.048	0.000	0.000	0.000	0.000
422	A	453	TRP	0	-0.016	-0.023	49.626	0.089	0.089	0.000	0.000	0.000	0.000
423	A	454	TYR	0	-0.016	-0.011	51.470	-0.061	-0.061	0.000	0.000	0.000	0.000
424	A	455	VAL	0	0.010	0.004	53.880	0.120	0.120	0.000	0.000	0.000	0.000
425	A	456	PRO	0	0.019	0.039	56.398	-0.077	-0.077	0.000	0.000	0.000	0.000
426	A	457	SER	0	-0.010	-0.046	56.690	0.084	0.084	0.000	0.000	0.000	0.000
427	A	458	SER	0	-0.047	-0.058	58.507	0.043	0.043	0.000	0.000	0.000	0.000
428	A	459	GLY	0	0.015	0.012	60.358	0.088	0.088	0.000	0.000	0.000	0.000
429	A	460	GLU	-1	-0.717	-0.802	55.598	-5.756	-5.756	0.000	0.000	0.000	0.000
430	A	461	LEU	0	0.030	0.014	60.025	0.065	0.065	0.000	0.000	0.000	0.000
431	A	462	VAL	0	-0.050	-0.019	63.239	0.097	0.097	0.000	0.000	0.000	0.000
432	A	463	ALA	0	-0.013	-0.005	61.991	0.074	0.074	0.000	0.000	0.000	0.000
433	A	464	LEU	0	0.012	0.024	62.614	0.009	0.009	0.000	0.000	0.000	0.000
434	A	465	GLN	0	-0.071	-0.028	65.515	0.026	0.026	0.000	0.000	0.000	0.000
435	A	466	ASP	-1	-0.771	-0.884	68.502	-4.657	-4.657	0.000	0.000	0.000	0.000
436	A	467	LYS	1	0.834	0.881	70.191	4.531	4.531	0.000	0.000	0.000	0.000
437	A	468	ASP	-1	-0.891	-0.924	72.697	-4.344	-4.344	0.000	0.000	0.000	0.000
438	A	469	ASN	0	-0.034	-0.034	73.594	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	470	SER	0	-0.004	-0.007	68.194	0.017	0.017	0.000	0.000	0.000	0.000
440	A	471	LEU	0	0.049	0.029	69.167	-0.026	-0.026	0.000	0.000	0.000	0.000
441	A	472	GLU	-1	-0.860	-0.929	70.200	-4.234	-4.234	0.000	0.000	0.000	0.000
442	A	473	SER	0	-0.015	-0.020	72.596	0.007	0.007	0.000	0.000	0.000	0.000
443	A	474	LYS	1	0.856	0.939	67.264	4.745	4.745	0.000	0.000	0.000	0.000
444	A	475	LEU	0	0.058	0.055	64.574	-0.051	-0.051	0.000	0.000	0.000	0.000
445	A	476	ASN	0	0.063	0.015	67.960	-0.064	-0.064	0.000	0.000	0.000	0.000
446	A	477	THR	0	-0.073	-0.049	70.873	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	478	LYS	1	0.799	0.927	66.334	4.760	4.760	0.000	0.000	0.000	0.000
448	A	479	LEU	0	0.062	0.018	65.177	0.000	0.000	0.000	0.000	0.000	0.000
449	A	480	ILE	0	-0.023	-0.011	68.102	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	481	LYS	1	0.820	0.927	68.728	4.620	4.620	0.000	0.000	0.000	0.000
451	A	482	VAL	0	0.010	0.013	64.597	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	483	SER	0	0.005	0.000	66.377	-0.038	-0.038	0.000	0.000	0.000	0.000
453	A	484	ASP	-1	-0.889	-0.930	68.119	-4.508	-4.508	0.000	0.000	0.000	0.000
454	A	485	LYS	1	0.794	0.898	68.010	4.803	4.803	0.000	0.000	0.000	0.000
455	A	486	THR	0	0.018	0.010	69.049	-0.068	-0.068	0.000	0.000	0.000	0.000
456	A	487	MET	0	-0.012	0.006	66.749	-0.043	-0.043	0.000	0.000	0.000	0.000
457	A	488	ASP	-1	-0.802	-0.871	70.068	-4.252	-4.252	0.000	0.000	0.000	0.000
458	A	489	ILE	0	0.011	0.010	72.272	-0.048	-0.048	0.000	0.000	0.000	0.000
459	A	490	SER	0	-0.095	-0.070	73.973	0.009	0.009	0.000	0.000	0.000	0.000
460	A	491	ALA	0	0.001	0.018	71.931	0.016	0.016	0.000	0.000	0.000	0.000
461	A	492	THR	0	-0.038	-0.024	69.788	-0.014	-0.014	0.000	0.000	0.000	0.000
462	A	493	TYR	0	-0.003	-0.022	65.748	-0.035	-0.035	0.000	0.000	0.000	0.000
463	A	494	TRP	0	-0.064	-0.032	62.661	0.002	0.002	0.000	0.000	0.000	0.000
464	A	495	SER	0	-0.033	-0.030	61.119	-0.047	-0.047	0.000	0.000	0.000	0.000
465	A	496	SER	0	0.007	-0.014	56.080	0.019	0.019	0.000	0.000	0.000	0.000
466	A	497	THR	0	-0.003	0.003	57.405	-0.100	-0.100	0.000	0.000	0.000	0.000
467	A	498	GLU	-1	-0.714	-0.852	58.319	-5.388	-5.388	0.000	0.000	0.000	0.000
468	A	499	ARG	1	0.830	0.905	60.362	4.876	4.876	0.000	0.000	0.000	0.000
469	A	500	ASN	0	-0.022	-0.027	62.593	0.008	0.008	0.000	0.000	0.000	0.000
470	A	501	ASN	0	0.069	0.025	61.531	0.009	0.009	0.000	0.000	0.000	0.000
471	A	502	LYS	1	0.936	0.986	62.581	4.642	4.642	0.000	0.000	0.000	0.000
472	A	503	ASN	0	-0.008	-0.008	65.025	0.027	0.027	0.000	0.000	0.000	0.000
473	A	504	MET	0	0.052	0.060	58.855	-0.070	-0.070	0.000	0.000	0.000	0.000
474	A	505	TYR	0	-0.049	-0.045	63.034	0.099	0.099	0.000	0.000	0.000	0.000
475	A	506	ILE	0	-0.016	0.020	64.318	-0.058	-0.058	0.000	0.000	0.000	0.000
476	A	507	VAL	0	-0.037	-0.016	65.023	0.043	0.043	0.000	0.000	0.000	0.000
477	A	508	THR	0	-0.004	0.011	67.987	0.048	0.048	0.000	0.000	0.000	0.000
478	A	509	TYR	0	0.025	-0.018	66.223	-0.034	-0.034	0.000	0.000	0.000	0.000
479	A	510	SER	0	0.014	0.026	72.912	0.053	0.053	0.000	0.000	0.000	0.000
480	A	511	LYS	1	0.942	0.963	74.466	4.000	4.000	0.000	0.000	0.000	0.000
481	A	512	THR	0	-0.068	-0.029	74.737	0.006	0.006	0.000	0.000	0.000	0.000
482	A	513	ALA	0	0.053	0.025	71.320	-0.035	-0.035	0.000	0.000	0.000	0.000
483	A	514	GLY	0	0.080	0.044	68.802	0.038	0.038	0.000	0.000	0.000	0.000
484	A	515	SER	0	-0.073	-0.037	69.847	-0.018	-0.018	0.000	0.000	0.000	0.000
485	A	516	ALA	0	0.062	0.028	65.847	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	517	GLY	0	0.005	0.017	67.871	0.023	0.023	0.000	0.000	0.000	0.000
487	A	518	THR	0	0.007	-0.017	67.228	-0.045	-0.045	0.000	0.000	0.000	0.000
488	A	519	GLY	0	0.022	0.014	68.741	-0.026	-0.026	0.000	0.000	0.000	0.000
489	A	520	GLY	0	0.054	0.033	66.983	0.044	0.044	0.000	0.000	0.000	0.000
490	A	521	VAL	0	-0.035	-0.027	66.352	-0.085	-0.085	0.000	0.000	0.000	0.000
491	A	522	LYS	1	0.831	0.905	60.284	5.330	5.330	0.000	0.000	0.000	0.000
492	A	523	THR	0	0.024	0.023	65.300	-0.024	-0.024	0.000	0.000	0.000	0.000
493	A	524	ASN	0	-0.036	-0.020	67.626	0.070	0.070	0.000	0.000	0.000	0.000
494	A	525	THR	0	-0.064	-0.048	68.569	-0.049	-0.049	0.000	0.000	0.000	0.000
495	A	526	TYR	0	0.001	0.008	67.527	0.112	0.112	0.000	0.000	0.000	0.000
496	A	527	THR	0	0.013	0.000	67.322	-0.024	-0.024	0.000	0.000	0.000	0.000
497	A	528	TYR	0	-0.027	-0.029	60.478	-0.070	-0.070	0.000	0.000	0.000	0.000
498	A	529	ARG	1	0.811	0.903	62.653	4.995	4.995	0.000	0.000	0.000	0.000
499	A	530	PHE	0	0.023	0.018	56.259	-0.012	-0.012	0.000	0.000	0.000	0.000
500	A	531	PHE	0	0.004	-0.024	55.853	0.098	0.098	0.000	0.000	0.000	0.000
501	A	532	LEU	0	0.032	0.042	51.804	-0.074	-0.074	0.000	0.000	0.000	0.000
502	A	533	GLY	0	0.026	-0.002	50.987	0.120	0.120	0.000	0.000	0.000	0.000
503	A	534	PHE	-1	-0.721	-0.846	49.089	-6.581	-6.581	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ASN)