FMO DATABASE

FMODB ID: 7YVVK

Calculation Name: 1S3R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S3R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LCB8

Base Structure: X-ray

Registration Date: 2025-10-03

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	473
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7704275.70427
FMO2-HF: Nuclear repulsion	7524754.6704
FMO2-HF: Total energy	-179521.033869
FMO2-MP2: Total energy	-180056.526135

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:56:ASN)

Summations of interaction energy for fragment #1(A:56: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.
128.778	131.78	0.423	-1.188	-2.236	-0.007

Interaction energy analysis for fragmet #1(A:56:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.938

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	58	GLU	-1	-0.777	-0.885	3.894	-38.665	-37.028	-0.007	-0.586	-1.044	-0.001
4	A	59	ALA	0	-0.023	0.002	2.500	5.376	6.506	0.430	-0.553	-1.007	-0.006
5	A	60	ALA	0	0.038	0.024	4.081	8.631	8.866	0.000	-0.049	-0.185	0.000
6	A	61	LYS	1	0.883	0.916	6.396	39.834	39.834	0.000	0.000	0.000	0.000
7	A	62	LYS	1	0.874	0.917	7.431	30.081	30.081	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.051	0.024	8.132	3.292	3.292	0.000	0.000	0.000	0.000
9	A	64	LEU	0	-0.017	-0.012	10.014	2.969	2.969	0.000	0.000	0.000	0.000
10	A	65	ASN	0	0.008	0.008	11.739	2.848	2.848	0.000	0.000	0.000	0.000
11	A	66	ASP	-1	-0.797	-0.881	11.970	-22.340	-22.340	0.000	0.000	0.000	0.000
12	A	67	TYR	0	-0.035	-0.035	14.181	1.534	1.534	0.000	0.000	0.000	0.000
13	A	68	ILE	0	-0.021	-0.012	16.128	1.318	1.318	0.000	0.000	0.000	0.000
14	A	69	TRP	0	-0.003	-0.018	14.773	0.478	0.478	0.000	0.000	0.000	0.000
15	A	70	GLY	0	0.028	0.020	18.504	0.824	0.824	0.000	0.000	0.000	0.000
16	A	71	LEU	0	-0.043	-0.008	20.146	0.839	0.839	0.000	0.000	0.000	0.000
17	A	72	GLN	0	-0.049	-0.020	22.683	0.560	0.560	0.000	0.000	0.000	0.000
18	A	73	TYR	0	0.012	-0.001	24.621	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	74	ASP	-1	-0.840	-0.920	29.116	-9.204	-9.204	0.000	0.000	0.000	0.000
20	A	75	LYS	1	0.848	0.900	28.938	10.808	10.808	0.000	0.000	0.000	0.000
21	A	76	LEU	0	-0.029	-0.011	31.404	0.003	0.003	0.000	0.000	0.000	0.000
22	A	77	ASN	0	-0.026	0.000	34.557	0.323	0.323	0.000	0.000	0.000	0.000
23	A	78	ILE	0	0.030	0.009	29.846	0.136	0.136	0.000	0.000	0.000	0.000
24	A	79	LEU	0	-0.034	0.002	32.044	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	80	THR	0	-0.029	-0.024	35.633	0.252	0.252	0.000	0.000	0.000	0.000
26	A	81	HIS	0	0.031	0.020	39.217	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	82	GLN	0	-0.062	-0.059	41.708	0.083	0.083	0.000	0.000	0.000	0.000
28	A	83	GLY	0	0.002	0.012	45.096	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	84	GLU	-1	-0.900	-0.950	48.076	-5.918	-5.918	0.000	0.000	0.000	0.000
30	A	85	LYS	1	0.903	0.949	48.245	6.503	6.503	0.000	0.000	0.000	0.000
31	A	86	LEU	0	-0.001	0.012	52.835	0.082	0.082	0.000	0.000	0.000	0.000
32	A	87	LYS	1	0.981	0.983	56.615	5.250	5.250	0.000	0.000	0.000	0.000
33	A	88	ASN	0	0.006	-0.006	59.331	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	89	HIS	0	0.015	0.008	61.159	0.036	0.036	0.000	0.000	0.000	0.000
35	A	90	SER	0	0.018	-0.004	63.734	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	91	SER	0	-0.037	0.005	66.548	0.041	0.041	0.000	0.000	0.000	0.000
37	A	92	ARG	1	0.823	0.853	69.267	4.312	4.312	0.000	0.000	0.000	0.000
38	A	93	GLU	-1	-0.875	-0.912	71.956	-4.295	-4.295	0.000	0.000	0.000	0.000
39	A	94	ALA	0	-0.018	-0.023	74.693	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	95	PHE	0	0.008	0.009	75.868	0.064	0.064	0.000	0.000	0.000	0.000
41	A	96	HIS	0	-0.011	-0.009	80.321	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	97	ARG	1	0.912	0.942	76.357	4.189	4.189	0.000	0.000	0.000	0.000
43	A	98	PRO	0	0.011	-0.001	83.331	0.010	0.010	0.000	0.000	0.000	0.000
44	A	99	GLY	0	0.029	0.019	84.039	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	100	GLU	-1	-0.853	-0.895	78.359	-4.225	-4.225	0.000	0.000	0.000	0.000
46	A	101	TYR	0	0.008	0.011	79.380	0.040	0.040	0.000	0.000	0.000	0.000
47	A	102	VAL	0	-0.011	-0.005	75.076	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	103	VAL	0	-0.013	-0.018	72.682	0.030	0.030	0.000	0.000	0.000	0.000
49	A	104	ILE	0	0.001	0.010	69.851	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	105	GLU	-1	-0.849	-0.920	67.680	-4.741	-4.741	0.000	0.000	0.000	0.000
51	A	106	LYS	1	0.880	0.928	65.647	4.735	4.735	0.000	0.000	0.000	0.000
52	A	107	LYS	1	0.870	0.925	62.578	4.933	4.933	0.000	0.000	0.000	0.000
53	A	108	LYS	1	0.837	0.931	55.168	5.713	5.713	0.000	0.000	0.000	0.000
54	A	109	GLN	0	-0.033	-0.020	57.109	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	110	SER	0	-0.003	-0.015	52.217	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	111	ILE	0	-0.073	-0.015	49.401	0.031	0.031	0.000	0.000	0.000	0.000
57	A	112	SER	0	0.008	-0.016	46.218	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	113	ASN	0	-0.026	-0.010	44.789	0.192	0.192	0.000	0.000	0.000	0.000
59	A	114	ALA	0	0.064	0.046	41.149	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	115	THR	0	-0.064	-0.051	40.521	0.158	0.158	0.000	0.000	0.000	0.000
61	A	116	SER	0	0.044	0.039	35.890	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	117	LYS	1	0.897	0.957	36.603	7.688	7.688	0.000	0.000	0.000	0.000
63	A	118	LEU	0	0.066	0.053	35.462	0.336	0.336	0.000	0.000	0.000	0.000
64	A	119	SER	0	0.014	0.004	39.074	0.026	0.026	0.000	0.000	0.000	0.000
65	A	120	VAL	0	0.000	0.007	37.676	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	121	SER	0	-0.019	-0.025	40.129	0.227	0.227	0.000	0.000	0.000	0.000
67	A	122	SER	0	-0.003	-0.013	40.663	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	123	ALA	0	-0.007	0.005	41.186	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	124	ASN	0	-0.001	-0.010	36.845	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	125	ASP	-1	-0.803	-0.878	35.991	-8.796	-8.796	0.000	0.000	0.000	0.000
71	A	126	ASP	-1	-0.889	-0.937	34.468	-9.397	-9.397	0.000	0.000	0.000	0.000
72	A	127	ARG	1	0.830	0.897	31.584	8.820	8.820	0.000	0.000	0.000	0.000
73	A	128	ILE	0	-0.039	-0.002	31.137	-0.373	-0.373	0.000	0.000	0.000	0.000
74	A	129	PHE	0	0.028	0.015	26.036	0.136	0.136	0.000	0.000	0.000	0.000
75	A	130	PRO	0	0.008	-0.007	28.795	-0.238	-0.238	0.000	0.000	0.000	0.000
76	A	131	GLY	0	0.061	0.024	24.963	-0.249	-0.249	0.000	0.000	0.000	0.000
77	A	132	ALA	0	-0.058	-0.008	24.365	-0.563	-0.563	0.000	0.000	0.000	0.000
78	A	133	LEU	0	-0.035	-0.014	20.063	0.209	0.209	0.000	0.000	0.000	0.000
79	A	134	LEU	0	0.028	0.012	24.766	0.199	0.199	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.865	0.923	25.683	11.232	11.232	0.000	0.000	0.000	0.000
81	A	136	ALA	0	-0.003	0.003	27.964	0.374	0.374	0.000	0.000	0.000	0.000
82	A	137	ASP	-1	-0.812	-0.909	30.118	-10.065	-10.065	0.000	0.000	0.000	0.000
83	A	138	GLN	0	0.016	-0.007	32.443	0.037	0.037	0.000	0.000	0.000	0.000
84	A	139	SER	0	0.018	-0.012	33.372	0.200	0.200	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.067	-0.031	31.481	0.108	0.108	0.000	0.000	0.000	0.000
86	A	141	LEU	0	-0.022	0.001	34.893	0.173	0.173	0.000	0.000	0.000	0.000
87	A	142	GLU	-1	-0.931	-0.963	37.938	-7.738	-7.738	0.000	0.000	0.000	0.000
88	A	143	ASN	0	-0.124	-0.067	37.854	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	144	LEU	0	0.021	0.014	37.475	0.050	0.050	0.000	0.000	0.000	0.000
90	A	145	PRO	0	0.012	0.015	31.973	-0.127	-0.127	0.000	0.000	0.000	0.000
91	A	146	THR	0	0.028	0.012	29.495	0.097	0.097	0.000	0.000	0.000	0.000
92	A	147	LEU	0	-0.020	-0.012	27.149	-0.338	-0.338	0.000	0.000	0.000	0.000
93	A	148	ILE	0	-0.020	-0.013	21.939	0.029	0.029	0.000	0.000	0.000	0.000
94	A	149	PRO	0	-0.011	0.007	23.835	-0.339	-0.339	0.000	0.000	0.000	0.000
95	A	150	VAL	0	-0.030	-0.019	17.579	-0.463	-0.463	0.000	0.000	0.000	0.000
96	A	151	ASN	0	0.031	0.018	16.266	0.375	0.375	0.000	0.000	0.000	0.000
97	A	152	ARG	1	0.943	0.961	17.440	13.232	13.232	0.000	0.000	0.000	0.000
98	A	153	GLY	0	0.032	0.036	16.030	-0.659	-0.659	0.000	0.000	0.000	0.000
99	A	154	LYS	1	0.911	0.950	16.191	18.479	18.479	0.000	0.000	0.000	0.000
100	A	155	THR	0	-0.008	0.005	18.734	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	156	THR	0	-0.038	-0.013	21.519	0.078	0.078	0.000	0.000	0.000	0.000
102	A	157	ILE	0	-0.014	-0.012	23.902	0.139	0.139	0.000	0.000	0.000	0.000
103	A	158	SER	0	0.051	0.022	27.700	0.203	0.203	0.000	0.000	0.000	0.000
104	A	159	VAL	0	0.000	-0.015	30.669	0.141	0.141	0.000	0.000	0.000	0.000
105	A	160	ASN	0	-0.011	-0.008	34.269	0.221	0.221	0.000	0.000	0.000	0.000
106	A	161	LEU	0	0.005	0.009	37.070	0.228	0.228	0.000	0.000	0.000	0.000
107	A	162	PRO	0	0.002	0.005	39.466	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	163	GLY	0	0.029	0.015	41.785	0.092	0.092	0.000	0.000	0.000	0.000
109	A	164	LEU	0	-0.042	-0.007	36.140	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	165	LYS	1	0.919	0.966	36.582	8.074	8.074	0.000	0.000	0.000	0.000
111	A	166	ASN	0	-0.013	-0.020	33.517	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	167	GLY	0	0.048	0.024	30.557	-0.210	-0.210	0.000	0.000	0.000	0.000
113	A	168	GLU	-1	-0.824	-0.885	31.224	-8.633	-8.633	0.000	0.000	0.000	0.000
114	A	169	SER	0	0.018	0.009	32.162	0.108	0.108	0.000	0.000	0.000	0.000
115	A	170	ASN	0	-0.022	0.007	27.940	0.070	0.070	0.000	0.000	0.000	0.000
116	A	171	LEU	0	0.019	0.016	27.674	0.056	0.056	0.000	0.000	0.000	0.000
117	A	172	THR	0	-0.018	-0.021	20.845	-0.582	-0.582	0.000	0.000	0.000	0.000
118	A	173	VAL	0	-0.020	-0.009	23.289	0.338	0.338	0.000	0.000	0.000	0.000
119	A	174	GLU	-1	-0.878	-0.947	17.493	-17.223	-17.223	0.000	0.000	0.000	0.000
120	A	175	ASN	0	0.028	0.009	18.714	-1.121	-1.121	0.000	0.000	0.000	0.000
121	A	176	PRO	0	-0.028	0.008	20.483	0.848	0.848	0.000	0.000	0.000	0.000
122	A	177	SER	0	0.003	-0.021	23.698	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	178	ASN	0	0.096	0.045	26.653	0.078	0.078	0.000	0.000	0.000	0.000
124	A	179	SER	0	0.056	0.020	30.074	0.255	0.255	0.000	0.000	0.000	0.000
125	A	180	THR	0	-0.013	0.012	25.194	0.291	0.291	0.000	0.000	0.000	0.000
126	A	181	VAL	0	0.001	0.004	26.582	0.070	0.070	0.000	0.000	0.000	0.000
127	A	182	ARG	1	0.798	0.870	28.931	9.344	9.344	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.009	-0.010	30.924	0.332	0.332	0.000	0.000	0.000	0.000
129	A	184	ALA	0	-0.019	-0.008	28.754	0.190	0.190	0.000	0.000	0.000	0.000
130	A	185	VAL	0	-0.006	-0.009	30.866	0.168	0.168	0.000	0.000	0.000	0.000
131	A	186	ASN	0	-0.011	-0.004	33.251	0.215	0.215	0.000	0.000	0.000	0.000
132	A	187	ASN	0	0.076	0.042	33.031	0.349	0.349	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.024	-0.006	32.660	0.152	0.152	0.000	0.000	0.000	0.000
134	A	189	VAL	0	-0.003	-0.009	35.405	0.224	0.224	0.000	0.000	0.000	0.000
135	A	190	GLU	-1	-0.873	-0.953	38.615	-8.050	-8.050	0.000	0.000	0.000	0.000
136	A	191	LYS	1	0.922	0.967	33.091	9.501	9.501	0.000	0.000	0.000	0.000
137	A	192	TRP	0	-0.022	-0.025	39.384	0.193	0.193	0.000	0.000	0.000	0.000
138	A	193	ILE	0	-0.025	-0.009	40.968	0.184	0.184	0.000	0.000	0.000	0.000
139	A	194	GLN	0	-0.032	-0.001	42.053	0.046	0.046	0.000	0.000	0.000	0.000
140	A	195	ASN	0	-0.074	-0.023	41.041	0.271	0.271	0.000	0.000	0.000	0.000
141	A	196	TYR	0	0.012	-0.039	39.537	0.200	0.200	0.000	0.000	0.000	0.000
142	A	197	SER	0	-0.063	-0.028	44.898	0.204	0.204	0.000	0.000	0.000	0.000
143	A	198	LYS	1	0.943	0.966	46.918	6.364	6.364	0.000	0.000	0.000	0.000
144	A	199	THR	0	-0.052	-0.023	47.459	0.158	0.158	0.000	0.000	0.000	0.000
145	A	200	HIS	0	0.005	0.008	45.456	0.045	0.045	0.000	0.000	0.000	0.000
146	A	201	ALA	0	0.048	0.026	47.276	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	202	VAL	0	-0.017	-0.014	44.478	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	203	PRO	0	0.020	0.021	47.367	0.061	0.061	0.000	0.000	0.000	0.000
149	A	204	ALA	0	-0.041	-0.024	47.382	-0.170	-0.170	0.000	0.000	0.000	0.000
150	A	205	ARG	1	0.930	0.963	40.811	7.811	7.811	0.000	0.000	0.000	0.000
151	A	206	MET	0	-0.042	-0.006	46.275	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	207	GLN	0	-0.011	-0.008	43.752	-0.189	-0.189	0.000	0.000	0.000	0.000
153	A	208	TYR	0	-0.046	-0.068	47.498	0.045	0.045	0.000	0.000	0.000	0.000
154	A	209	GLU	-1	-0.814	-0.876	46.873	-6.893	-6.893	0.000	0.000	0.000	0.000
155	A	210	SER	0	-0.025	-0.039	50.652	0.064	0.064	0.000	0.000	0.000	0.000
156	A	211	ILE	0	0.006	0.007	52.628	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	212	SER	0	0.001	0.016	55.406	0.073	0.073	0.000	0.000	0.000	0.000
158	A	213	ALA	0	-0.010	-0.020	57.180	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	214	GLN	0	0.026	0.007	57.417	0.142	0.142	0.000	0.000	0.000	0.000
160	A	215	SER	0	0.044	0.005	55.726	0.036	0.036	0.000	0.000	0.000	0.000
161	A	216	MET	0	0.047	0.038	52.040	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	217	SER	0	0.059	0.045	50.627	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	218	GLN	0	0.076	0.029	50.150	-0.078	-0.078	0.000	0.000	0.000	0.000
164	A	219	LEU	0	-0.022	0.003	51.024	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	220	GLN	0	-0.034	-0.034	47.166	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	221	ALA	0	-0.023	-0.004	46.326	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	222	LYS	1	0.874	0.938	46.132	6.507	6.507	0.000	0.000	0.000	0.000
168	A	223	PHE	0	-0.046	-0.037	46.452	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	224	GLY	0	0.056	0.048	43.476	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	225	ALA	0	0.037	0.016	42.842	0.186	0.186	0.000	0.000	0.000	0.000
171	A	226	ASP	-1	-0.730	-0.851	42.345	-7.516	-7.516	0.000	0.000	0.000	0.000
172	A	227	PHE	0	-0.037	-0.007	44.934	0.158	0.158	0.000	0.000	0.000	0.000
173	A	228	SER	0	-0.012	-0.028	47.340	0.135	0.135	0.000	0.000	0.000	0.000
174	A	229	LYS	1	0.944	0.974	43.876	7.372	7.372	0.000	0.000	0.000	0.000
175	A	230	VAL	0	-0.003	-0.015	45.706	0.109	0.109	0.000	0.000	0.000	0.000
176	A	231	GLY	0	0.034	0.011	49.062	0.078	0.078	0.000	0.000	0.000	0.000
177	A	232	ALA	0	-0.012	0.007	52.158	0.143	0.143	0.000	0.000	0.000	0.000
178	A	233	PRO	0	-0.006	-0.013	53.073	0.139	0.139	0.000	0.000	0.000	0.000
179	A	234	LEU	0	-0.022	0.003	54.405	0.096	0.096	0.000	0.000	0.000	0.000
180	A	235	ASN	0	-0.038	-0.027	57.646	0.113	0.113	0.000	0.000	0.000	0.000
181	A	236	VAL	0	0.018	0.007	56.742	0.097	0.097	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.764	-0.835	59.697	-5.008	-5.008	0.000	0.000	0.000	0.000
183	A	238	PHE	0	0.028	-0.004	56.140	0.038	0.038	0.000	0.000	0.000	0.000
184	A	239	SER	0	0.020	-0.008	62.152	0.046	0.046	0.000	0.000	0.000	0.000
185	A	240	SER	0	-0.008	-0.032	65.616	0.104	0.104	0.000	0.000	0.000	0.000
186	A	241	VAL	0	-0.047	-0.004	62.410	0.061	0.061	0.000	0.000	0.000	0.000
187	A	242	HIS	0	-0.049	-0.036	61.140	0.109	0.109	0.000	0.000	0.000	0.000
188	A	243	LYS	1	0.878	0.945	66.290	4.737	4.737	0.000	0.000	0.000	0.000
189	A	244	GLY	0	-0.007	0.001	68.639	0.069	0.069	0.000	0.000	0.000	0.000
190	A	245	GLU	-1	-0.915	-0.953	69.980	-4.532	-4.532	0.000	0.000	0.000	0.000
191	A	246	LYS	1	0.850	0.903	66.315	4.836	4.836	0.000	0.000	0.000	0.000
192	A	247	GLN	0	-0.043	-0.028	64.498	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	248	VAL	0	0.015	0.009	60.185	0.009	0.009	0.000	0.000	0.000	0.000
194	A	249	PHE	0	-0.008	-0.005	58.706	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	250	ILE	0	0.000	-0.003	53.290	0.034	0.034	0.000	0.000	0.000	0.000
196	A	251	ALA	0	0.001	0.008	53.328	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	252	ASN	0	-0.028	-0.011	47.192	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	253	PHE	0	0.031	-0.003	50.248	0.033	0.033	0.000	0.000	0.000	0.000
199	A	254	ARG	1	0.831	0.904	41.964	7.467	7.467	0.000	0.000	0.000	0.000
200	A	255	GLN	0	0.016	0.005	47.112	0.001	0.001	0.000	0.000	0.000	0.000
201	A	256	VAL	0	0.009	0.005	41.204	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	257	TYR	0	-0.039	-0.030	43.638	0.090	0.090	0.000	0.000	0.000	0.000
203	A	258	TYR	0	0.063	0.037	37.736	0.068	0.068	0.000	0.000	0.000	0.000
204	A	259	THR	0	-0.058	-0.035	35.095	0.073	0.073	0.000	0.000	0.000	0.000
205	A	260	ALA	0	0.006	0.023	32.197	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	261	SER	0	0.017	0.013	31.136	0.073	0.073	0.000	0.000	0.000	0.000
207	A	262	VAL	0	-0.041	-0.019	24.737	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	263	ASP	-1	-0.910	-0.952	24.208	-12.041	-12.041	0.000	0.000	0.000	0.000
209	A	264	SER	0	-0.036	-0.016	23.800	-0.293	-0.293	0.000	0.000	0.000	0.000
210	A	265	PRO	0	-0.007	0.001	18.813	-0.371	-0.371	0.000	0.000	0.000	0.000
211	A	266	ASN	0	-0.001	-0.018	16.603	0.525	0.525	0.000	0.000	0.000	0.000
212	A	267	SER	0	-0.026	-0.005	14.109	-1.136	-1.136	0.000	0.000	0.000	0.000
213	A	268	PRO	0	0.045	0.018	15.863	-0.223	-0.223	0.000	0.000	0.000	0.000
214	A	269	SER	0	-0.033	-0.028	11.722	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	270	ALA	0	-0.031	-0.009	13.780	-0.335	-0.335	0.000	0.000	0.000	0.000
216	A	271	LEU	0	0.043	0.027	15.475	0.694	0.694	0.000	0.000	0.000	0.000
217	A	272	PHE	0	-0.055	-0.029	14.469	1.094	1.094	0.000	0.000	0.000	0.000
218	A	273	GLY	0	0.031	0.022	14.239	-0.722	-0.722	0.000	0.000	0.000	0.000
219	A	274	SER	0	-0.018	-0.027	8.894	-0.934	-0.934	0.000	0.000	0.000	0.000
220	A	275	GLY	0	0.003	-0.004	8.488	0.540	0.540	0.000	0.000	0.000	0.000
221	A	276	ILE	0	-0.028	0.007	9.419	1.292	1.292	0.000	0.000	0.000	0.000
222	A	277	THR	0	-0.020	-0.002	10.903	-2.834	-2.834	0.000	0.000	0.000	0.000
223	A	278	PRO	0	0.026	-0.003	11.398	1.735	1.735	0.000	0.000	0.000	0.000
224	A	279	THR	0	0.041	0.011	14.300	1.085	1.085	0.000	0.000	0.000	0.000
225	A	280	ASP	-1	-0.791	-0.877	14.455	-18.786	-18.786	0.000	0.000	0.000	0.000
226	A	281	LEU	0	-0.020	-0.010	16.389	1.228	1.228	0.000	0.000	0.000	0.000
227	A	282	ILE	0	-0.003	0.004	18.520	0.998	0.998	0.000	0.000	0.000	0.000
228	A	283	ASN	0	0.020	0.006	19.527	1.132	1.132	0.000	0.000	0.000	0.000
229	A	284	ARG	1	0.817	0.914	18.162	16.530	16.530	0.000	0.000	0.000	0.000
230	A	285	GLY	0	0.007	0.008	23.171	0.606	0.606	0.000	0.000	0.000	0.000
231	A	286	VAL	0	-0.021	-0.010	21.236	0.514	0.514	0.000	0.000	0.000	0.000
232	A	287	ASN	0	0.034	0.018	21.474	-0.388	-0.388	0.000	0.000	0.000	0.000
233	A	288	SER	0	0.049	0.002	23.588	0.055	0.055	0.000	0.000	0.000	0.000
234	A	289	LYS	1	0.939	0.987	25.950	10.956	10.956	0.000	0.000	0.000	0.000
235	A	290	THR	0	0.006	0.013	27.069	0.432	0.432	0.000	0.000	0.000	0.000
236	A	291	PRO	0	0.007	0.029	24.617	-0.455	-0.455	0.000	0.000	0.000	0.000
237	A	292	PRO	0	-0.011	-0.004	20.942	0.351	0.351	0.000	0.000	0.000	0.000
238	A	293	VAL	0	-0.010	-0.014	24.107	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	294	TYR	0	-0.003	-0.025	23.930	-0.131	-0.131	0.000	0.000	0.000	0.000
240	A	295	VAL	0	-0.004	-0.001	25.979	0.379	0.379	0.000	0.000	0.000	0.000
241	A	296	SER	0	0.022	0.000	28.282	-0.112	-0.112	0.000	0.000	0.000	0.000
242	A	297	ASN	0	-0.025	-0.024	29.260	0.131	0.131	0.000	0.000	0.000	0.000
243	A	298	VAL	0	0.021	0.017	32.351	0.085	0.085	0.000	0.000	0.000	0.000
244	A	299	SER	0	-0.047	-0.033	34.819	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	300	TYR	0	0.006	-0.008	33.817	0.051	0.051	0.000	0.000	0.000	0.000
246	A	301	GLY	0	0.012	-0.008	40.404	0.082	0.082	0.000	0.000	0.000	0.000
247	A	302	ARG	1	0.847	0.923	44.197	6.325	6.325	0.000	0.000	0.000	0.000
248	A	303	ALA	0	0.016	-0.001	46.022	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	304	MET	0	-0.038	-0.016	48.045	0.146	0.146	0.000	0.000	0.000	0.000
250	A	305	TYR	0	0.009	0.021	45.855	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	306	VAL	0	-0.003	-0.007	52.203	0.086	0.086	0.000	0.000	0.000	0.000
252	A	307	LYS	1	0.848	0.924	55.912	5.260	5.260	0.000	0.000	0.000	0.000
253	A	308	PHE	0	0.021	-0.006	57.197	0.065	0.065	0.000	0.000	0.000	0.000
254	A	309	GLU	-1	-0.826	-0.898	61.757	-5.043	-5.043	0.000	0.000	0.000	0.000
255	A	310	THR	0	-0.014	-0.010	64.927	0.051	0.051	0.000	0.000	0.000	0.000
256	A	311	THR	0	0.039	0.014	67.856	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	312	SER	0	-0.009	0.005	69.657	0.069	0.069	0.000	0.000	0.000	0.000
258	A	313	LYS	0	0.079	0.055	69.672	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	314	SER	0	-0.032	-0.011	69.440	0.011	0.011	0.000	0.000	0.000	0.000
260	A	315	THR	0	0.071	0.025	66.229	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.933	0.963	65.362	4.598	4.598	0.000	0.000	0.000	0.000
262	A	317	VAL	0	0.028	0.028	63.756	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	318	GLN	0	0.041	0.041	57.323	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	319	ALA	0	0.053	0.023	60.695	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	320	ALA	0	-0.027	-0.013	62.040	0.005	0.005	0.000	0.000	0.000	0.000
266	A	321	ILE	0	0.022	0.011	58.741	0.008	0.008	0.000	0.000	0.000	0.000
267	A	322	ASP	-1	-0.803	-0.882	57.210	-5.750	-5.750	0.000	0.000	0.000	0.000
268	A	323	ALA	0	-0.074	-0.043	59.165	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	324	VAL	0	-0.024	-0.005	61.121	0.012	0.012	0.000	0.000	0.000	0.000
270	A	325	VAL	0	0.018	0.025	54.860	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	326	LYS	1	0.923	0.971	56.665	5.397	5.397	0.000	0.000	0.000	0.000
272	A	327	GLY	0	0.021	0.009	57.821	0.073	0.073	0.000	0.000	0.000	0.000
273	A	328	ALA	0	-0.085	-0.053	59.803	0.074	0.074	0.000	0.000	0.000	0.000
274	A	329	LYS	1	0.937	0.965	62.314	5.303	5.303	0.000	0.000	0.000	0.000
275	A	330	LEU	0	0.018	0.016	64.147	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	331	LYS	1	0.823	0.898	66.810	4.713	4.713	0.000	0.000	0.000	0.000
277	A	332	ALA	0	0.069	0.047	68.736	0.032	0.032	0.000	0.000	0.000	0.000
278	A	333	GLY	0	0.039	0.024	72.449	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	334	THR	0	0.002	-0.022	74.473	0.053	0.053	0.000	0.000	0.000	0.000
280	A	335	GLU	-1	-0.828	-0.902	69.731	-4.674	-4.674	0.000	0.000	0.000	0.000
281	A	336	TYR	0	-0.001	-0.011	64.732	0.009	0.009	0.000	0.000	0.000	0.000
282	A	337	GLU	-1	-0.811	-0.891	68.874	-4.491	-4.491	0.000	0.000	0.000	0.000
283	A	338	ASN	0	0.001	-0.008	70.819	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	339	ILE	0	-0.034	-0.003	67.413	0.033	0.033	0.000	0.000	0.000	0.000
285	A	340	LEU	0	-0.002	-0.008	64.474	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	341	LYS	1	0.842	0.906	68.107	4.401	4.401	0.000	0.000	0.000	0.000
287	A	342	ASN	0	-0.042	-0.013	70.698	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	343	THR	0	-0.013	0.000	64.301	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	344	LYS	1	0.928	0.968	66.245	4.681	4.681	0.000	0.000	0.000	0.000
290	A	345	ILE	0	-0.008	0.001	60.304	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	346	THR	0	-0.009	-0.007	59.358	0.068	0.068	0.000	0.000	0.000	0.000
292	A	347	ALA	0	0.008	0.001	56.103	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	348	VAL	0	0.038	0.035	51.309	0.056	0.056	0.000	0.000	0.000	0.000
294	A	349	VAL	0	-0.002	-0.009	51.671	-0.083	-0.083	0.000	0.000	0.000	0.000
295	A	350	LEU	0	0.026	0.001	45.922	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	351	GLY	0	0.058	0.027	45.963	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	352	GLY	0	-0.066	-0.035	46.619	0.000	0.000	0.000	0.000	0.000	0.000
298	A	353	ASN	0	-0.066	-0.042	49.598	0.129	0.129	0.000	0.000	0.000	0.000
299	A	354	PRO	0	0.039	0.019	47.079	-0.086	-0.086	0.000	0.000	0.000	0.000
300	A	355	GLY	0	0.016	0.021	48.450	0.085	0.085	0.000	0.000	0.000	0.000
301	A	356	GLU	-1	-0.868	-0.944	49.012	-6.544	-6.544	0.000	0.000	0.000	0.000
302	A	357	ALA	0	0.026	0.014	48.751	0.102	0.102	0.000	0.000	0.000	0.000
303	A	358	SER	0	-0.004	0.008	50.912	0.055	0.055	0.000	0.000	0.000	0.000
304	A	359	LYS	1	0.925	0.961	53.929	5.689	5.689	0.000	0.000	0.000	0.000
305	A	360	VAL	0	0.014	0.009	56.355	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	361	ILE	0	-0.032	-0.006	57.573	0.109	0.109	0.000	0.000	0.000	0.000
307	A	362	THR	0	0.009	-0.012	59.916	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	363	GLY	0	0.003	0.001	63.133	0.033	0.033	0.000	0.000	0.000	0.000
309	A	364	ASN	0	0.023	0.020	65.472	0.001	0.001	0.000	0.000	0.000	0.000
310	A	365	ILE	0	0.065	0.017	62.642	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	366	ASP	-1	-0.837	-0.926	63.404	-4.964	-4.964	0.000	0.000	0.000	0.000
312	A	367	THR	0	0.015	0.008	62.081	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	368	LEU	0	0.004	0.019	56.942	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	369	LYS	1	0.874	0.940	58.950	4.932	4.932	0.000	0.000	0.000	0.000
315	A	370	ASP	-1	-0.857	-0.924	59.551	-5.292	-5.292	0.000	0.000	0.000	0.000
316	A	371	LEU	0	-0.028	-0.009	55.830	-0.105	-0.105	0.000	0.000	0.000	0.000
317	A	372	ILE	0	-0.007	0.006	54.491	-0.144	-0.144	0.000	0.000	0.000	0.000
318	A	373	GLN	0	0.027	0.015	54.913	-0.190	-0.190	0.000	0.000	0.000	0.000
319	A	374	LYS	1	0.967	1.000	54.345	5.858	5.858	0.000	0.000	0.000	0.000
320	A	375	GLY	0	-0.010	-0.001	52.177	-0.072	-0.072	0.000	0.000	0.000	0.000
321	A	376	SER	0	-0.031	-0.027	51.104	-0.158	-0.158	0.000	0.000	0.000	0.000
322	A	377	ASN	0	-0.007	-0.011	50.440	-0.120	-0.120	0.000	0.000	0.000	0.000
323	A	378	PHE	0	0.013	0.011	43.333	0.045	0.045	0.000	0.000	0.000	0.000
324	A	379	SER	0	-0.006	-0.010	48.492	0.008	0.008	0.000	0.000	0.000	0.000
325	A	380	ALA	0	0.013	0.015	46.362	0.085	0.085	0.000	0.000	0.000	0.000
326	A	381	GLN	0	-0.036	-0.024	47.169	0.033	0.033	0.000	0.000	0.000	0.000
327	A	382	SER	0	0.004	0.003	44.365	0.042	0.042	0.000	0.000	0.000	0.000
328	A	383	PRO	0	-0.006	-0.005	39.648	0.039	0.039	0.000	0.000	0.000	0.000
329	A	384	ALA	0	-0.013	0.011	41.665	0.166	0.166	0.000	0.000	0.000	0.000
330	A	385	VAL	0	0.043	0.017	40.752	-0.213	-0.213	0.000	0.000	0.000	0.000
331	A	386	PRO	0	-0.001	-0.006	37.228	0.066	0.066	0.000	0.000	0.000	0.000
332	A	387	ILE	0	-0.008	0.002	39.471	0.126	0.126	0.000	0.000	0.000	0.000
333	A	388	SER	0	-0.049	-0.031	39.708	0.131	0.131	0.000	0.000	0.000	0.000
334	A	389	TYR	0	0.003	-0.008	33.499	-0.291	-0.291	0.000	0.000	0.000	0.000
335	A	390	THR	0	-0.042	-0.021	32.846	0.287	0.287	0.000	0.000	0.000	0.000
336	A	391	THR	0	0.033	0.025	29.914	-0.176	-0.176	0.000	0.000	0.000	0.000
337	A	392	SER	0	0.032	0.025	27.170	0.437	0.437	0.000	0.000	0.000	0.000
338	A	393	PHE	0	0.020	0.008	25.788	-0.376	-0.376	0.000	0.000	0.000	0.000
339	A	394	VAL	0	-0.013	-0.013	19.553	-0.190	-0.190	0.000	0.000	0.000	0.000
340	A	395	LYS	1	0.854	0.942	21.008	12.469	12.469	0.000	0.000	0.000	0.000
341	A	396	ASP	-1	-0.749	-0.866	21.744	-12.078	-12.078	0.000	0.000	0.000	0.000
342	A	397	ASN	0	0.041	0.036	21.868	0.353	0.353	0.000	0.000	0.000	0.000
343	A	398	SER	0	-0.051	-0.025	25.519	0.580	0.580	0.000	0.000	0.000	0.000
344	A	399	ILE	0	0.001	-0.010	29.076	-0.120	-0.120	0.000	0.000	0.000	0.000
345	A	400	ALA	0	0.000	0.006	30.542	0.152	0.152	0.000	0.000	0.000	0.000
346	A	401	THR	0	-0.056	-0.050	32.388	0.277	0.277	0.000	0.000	0.000	0.000
347	A	402	ILE	0	0.013	0.018	35.542	-0.089	-0.089	0.000	0.000	0.000	0.000
348	A	403	GLN	0	0.028	0.006	38.123	0.291	0.291	0.000	0.000	0.000	0.000
349	A	404	ASN	0	-0.014	-0.001	41.049	-0.114	-0.114	0.000	0.000	0.000	0.000
350	A	405	ASN	0	-0.003	0.013	43.582	0.215	0.215	0.000	0.000	0.000	0.000
351	A	406	THR	0	-0.010	-0.010	46.770	-0.033	-0.033	0.000	0.000	0.000	0.000
352	A	407	ASP	-1	-0.789	-0.888	49.979	-6.006	-6.006	0.000	0.000	0.000	0.000
353	A	408	TYR	0	-0.040	-0.039	53.570	-0.041	-0.041	0.000	0.000	0.000	0.000
354	A	409	ILE	0	0.016	0.008	56.459	0.044	0.044	0.000	0.000	0.000	0.000
355	A	410	GLU	-1	-0.843	-0.900	59.984	-5.367	-5.367	0.000	0.000	0.000	0.000
356	A	411	THR	0	-0.010	-0.016	61.377	0.105	0.105	0.000	0.000	0.000	0.000
357	A	412	LYS	1	0.830	0.906	62.145	5.154	5.154	0.000	0.000	0.000	0.000
358	A	413	VAL	0	0.050	0.041	66.669	0.058	0.058	0.000	0.000	0.000	0.000
359	A	414	THR	0	-0.086	-0.041	69.969	-0.047	-0.047	0.000	0.000	0.000	0.000
360	A	415	SER	0	0.018	-0.004	72.414	0.049	0.049	0.000	0.000	0.000	0.000
361	A	416	TYR	0	-0.018	-0.007	73.105	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	417	LYS	1	0.887	0.925	76.306	4.271	4.271	0.000	0.000	0.000	0.000
363	A	418	ASP	-1	-0.798	-0.897	81.195	-3.792	-3.792	0.000	0.000	0.000	0.000
364	A	419	GLY	0	-0.048	-0.025	84.563	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	420	ALA	0	-0.042	-0.010	86.215	0.043	0.043	0.000	0.000	0.000	0.000
366	A	421	LEU	0	0.007	0.003	88.267	-0.042	-0.042	0.000	0.000	0.000	0.000
367	A	422	THR	0	0.001	-0.012	90.274	0.055	0.055	0.000	0.000	0.000	0.000
368	A	423	LEU	0	-0.067	-0.025	92.416	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	424	ASN	0	0.020	0.007	95.058	0.057	0.057	0.000	0.000	0.000	0.000
370	A	425	HIS	0	-0.058	-0.050	97.325	-0.061	-0.061	0.000	0.000	0.000	0.000
371	A	426	ASP	-1	-0.855	-0.915	99.716	-3.244	-3.244	0.000	0.000	0.000	0.000
372	A	427	GLY	0	-0.050	-0.024	101.927	0.007	0.007	0.000	0.000	0.000	0.000
373	A	428	ALA	0	-0.023	-0.010	102.598	0.023	0.023	0.000	0.000	0.000	0.000
374	A	429	PHE	0	-0.020	-0.015	99.265	0.016	0.016	0.000	0.000	0.000	0.000
375	A	430	VAL	0	0.010	0.011	104.657	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	431	ALA	0	0.040	0.030	99.751	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	432	ARG	1	0.868	0.933	99.836	3.193	3.193	0.000	0.000	0.000	0.000
378	A	433	PHE	0	0.043	0.029	94.824	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	434	TYR	0	-0.017	-0.007	94.110	0.032	0.032	0.000	0.000	0.000	0.000
380	A	435	VAL	0	-0.003	-0.006	90.116	-0.042	-0.042	0.000	0.000	0.000	0.000
381	A	436	TYR	0	-0.009	-0.012	88.989	0.046	0.046	0.000	0.000	0.000	0.000
382	A	437	TRP	0	-0.016	0.006	86.293	-0.021	-0.021	0.000	0.000	0.000	0.000
383	A	438	GLU	-1	-0.811	-0.885	82.382	-3.932	-3.932	0.000	0.000	0.000	0.000
384	A	439	GLU	-1	-0.798	-0.887	84.744	-3.662	-3.662	0.000	0.000	0.000	0.000
385	A	440	LEU	0	0.001	0.000	79.533	0.022	0.022	0.000	0.000	0.000	0.000
386	A	441	GLY	0	-0.008	-0.004	83.295	0.035	0.035	0.000	0.000	0.000	0.000
387	A	442	HIS	1	0.858	0.936	79.510	3.952	3.952	0.000	0.000	0.000	0.000
388	A	443	ASP	-1	-0.821	-0.907	83.713	-3.852	-3.852	0.000	0.000	0.000	0.000
389	A	444	ALA	0	-0.019	-0.019	85.644	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	445	ASP	-1	-0.908	-0.942	82.383	-3.855	-3.855	0.000	0.000	0.000	0.000
391	A	446	GLY	0	-0.006	0.009	81.216	-0.050	-0.050	0.000	0.000	0.000	0.000
392	A	447	TYR	0	-0.023	-0.006	76.988	-0.095	-0.095	0.000	0.000	0.000	0.000
393	A	448	GLU	-1	-0.832	-0.893	76.477	-4.196	-4.196	0.000	0.000	0.000	0.000
394	A	449	THR	0	0.001	0.005	80.501	0.001	0.001	0.000	0.000	0.000	0.000
395	A	450	ILE	0	0.007	-0.006	80.017	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	451	ARG	1	0.860	0.933	84.418	3.737	3.737	0.000	0.000	0.000	0.000
397	A	452	SER	0	0.042	0.016	86.669	-0.026	-0.026	0.000	0.000	0.000	0.000
398	A	453	ARG	1	0.818	0.898	88.487	3.609	3.609	0.000	0.000	0.000	0.000
399	A	454	SER	0	0.020	-0.001	90.776	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	455	TRP	0	0.036	0.029	93.513	0.011	0.011	0.000	0.000	0.000	0.000
401	A	456	SER	0	0.018	0.005	95.476	0.008	0.008	0.000	0.000	0.000	0.000
402	A	457	GLY	0	0.003	-0.001	98.600	0.041	0.041	0.000	0.000	0.000	0.000
403	A	458	ASN	0	0.033	0.000	94.239	0.000	0.000	0.000	0.000	0.000	0.000
404	A	459	GLY	0	-0.006	-0.010	98.450	0.026	0.026	0.000	0.000	0.000	0.000
405	A	460	TYR	0	-0.007	0.008	100.528	0.041	0.041	0.000	0.000	0.000	0.000
406	A	461	ASN	0	0.007	0.007	102.667	-0.051	-0.051	0.000	0.000	0.000	0.000
407	A	462	ARG	1	0.832	0.938	100.945	3.225	3.225	0.000	0.000	0.000	0.000
408	A	463	GLY	0	0.053	0.010	104.222	0.001	0.001	0.000	0.000	0.000	0.000
409	A	464	ALA	0	0.010	-0.009	104.815	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	465	HIS	0	0.076	0.056	104.644	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	466	TYR	0	-0.030	-0.004	99.603	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	467	SER	0	0.041	0.002	98.499	-0.035	-0.035	0.000	0.000	0.000	0.000
413	A	468	THR	0	-0.039	-0.015	96.937	0.027	0.027	0.000	0.000	0.000	0.000
414	A	469	THR	0	0.004	0.000	93.157	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	470	LEU	0	-0.030	-0.007	92.033	0.018	0.018	0.000	0.000	0.000	0.000
416	A	471	ARG	1	0.947	0.966	90.663	3.422	3.422	0.000	0.000	0.000	0.000
417	A	472	PHE	0	0.002	0.004	86.721	0.018	0.018	0.000	0.000	0.000	0.000
418	A	473	LYS	1	0.929	0.947	86.191	3.712	3.712	0.000	0.000	0.000	0.000
419	A	474	GLY	0	0.045	0.021	81.905	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	475	ASN	0	-0.048	-0.042	80.931	-0.040	-0.040	0.000	0.000	0.000	0.000
421	A	476	VAL	0	-0.056	-0.013	82.650	0.011	0.011	0.000	0.000	0.000	0.000
422	A	477	ARG	1	0.887	0.930	77.711	4.055	4.055	0.000	0.000	0.000	0.000
423	A	478	ASN	0	0.006	-0.009	80.203	0.021	0.021	0.000	0.000	0.000	0.000
424	A	479	ILE	0	0.010	0.013	82.368	0.055	0.055	0.000	0.000	0.000	0.000
425	A	480	ARG	1	0.896	0.955	84.366	3.727	3.727	0.000	0.000	0.000	0.000
426	A	481	VAL	0	0.032	0.015	86.789	0.046	0.046	0.000	0.000	0.000	0.000
427	A	482	LYS	1	0.920	0.954	88.855	3.618	3.618	0.000	0.000	0.000	0.000
428	A	483	VAL	0	0.031	0.016	91.964	0.026	0.026	0.000	0.000	0.000	0.000
429	A	484	LEU	0	-0.016	0.001	94.878	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	485	GLY	0	0.052	0.018	97.717	0.023	0.023	0.000	0.000	0.000	0.000
431	A	486	ALA	0	-0.023	-0.013	100.126	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	487	THR	0	-0.008	-0.020	101.437	0.009	0.009	0.000	0.000	0.000	0.000
433	A	488	GLY	0	-0.029	-0.006	104.058	0.015	0.015	0.000	0.000	0.000	0.000
434	A	489	LEU	0	-0.026	0.001	104.093	0.034	0.034	0.000	0.000	0.000	0.000
435	A	490	ALA	0	0.007	0.000	107.668	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	491	TRP	0	-0.012	-0.011	105.496	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	492	GLU	-1	-0.852	-0.938	99.549	-3.308	-3.308	0.000	0.000	0.000	0.000
438	A	493	PRO	0	0.028	0.022	103.457	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	494	TRP	0	-0.022	-0.020	100.035	0.001	0.001	0.000	0.000	0.000	0.000
440	A	495	ARG	1	0.959	0.988	95.175	3.348	3.348	0.000	0.000	0.000	0.000
441	A	496	LEU	0	-0.042	-0.031	90.987	0.002	0.002	0.000	0.000	0.000	0.000
442	A	497	ILE	0	0.015	0.032	93.543	-0.015	-0.015	0.000	0.000	0.000	0.000
443	A	498	TYR	0	-0.033	-0.042	85.764	-0.051	-0.051	0.000	0.000	0.000	0.000
444	A	499	SER	0	-0.010	-0.026	87.269	0.038	0.038	0.000	0.000	0.000	0.000
445	A	500	LYS	1	0.894	0.966	79.862	3.996	3.996	0.000	0.000	0.000	0.000
446	A	501	ASN	0	-0.016	-0.026	82.525	0.050	0.050	0.000	0.000	0.000	0.000
447	A	502	ASP	-1	-0.863	-0.936	78.103	-4.185	-4.185	0.000	0.000	0.000	0.000
448	A	503	LEU	0	-0.021	-0.001	80.140	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	504	PRO	0	-0.006	-0.011	78.124	0.013	0.013	0.000	0.000	0.000	0.000
450	A	505	LEU	0	0.025	0.028	80.368	0.050	0.050	0.000	0.000	0.000	0.000
451	A	506	VAL	0	-0.052	-0.019	80.817	-0.058	-0.058	0.000	0.000	0.000	0.000
452	A	507	PRO	0	0.039	0.003	81.955	0.037	0.037	0.000	0.000	0.000	0.000
453	A	508	GLN	0	0.077	0.047	84.854	0.053	0.053	0.000	0.000	0.000	0.000
454	A	509	ARG	1	0.825	0.904	82.057	3.852	3.852	0.000	0.000	0.000	0.000
455	A	510	ASN	0	0.044	0.024	87.582	0.033	0.033	0.000	0.000	0.000	0.000
456	A	511	ILE	0	-0.027	-0.015	88.174	-0.041	-0.041	0.000	0.000	0.000	0.000
457	A	512	SER	0	0.025	0.013	91.452	0.045	0.045	0.000	0.000	0.000	0.000
458	A	513	THR	0	-0.027	-0.016	94.003	-0.031	-0.031	0.000	0.000	0.000	0.000
459	A	514	TRP	0	0.076	0.035	92.891	0.023	0.023	0.000	0.000	0.000	0.000
460	A	515	GLY	0	0.036	0.028	99.057	-0.019	-0.019	0.000	0.000	0.000	0.000
461	A	516	THR	0	0.001	-0.020	100.840	0.038	0.038	0.000	0.000	0.000	0.000
462	A	517	THR	0	0.027	-0.004	101.603	-0.029	-0.029	0.000	0.000	0.000	0.000
463	A	518	LEU	0	-0.035	0.007	102.112	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	519	HIS	0	0.005	0.008	98.353	-0.055	-0.055	0.000	0.000	0.000	0.000
465	A	520	PRO	0	0.003	0.012	96.494	0.009	0.009	0.000	0.000	0.000	0.000
466	A	521	GLN	0	-0.002	0.000	94.480	-0.030	-0.030	0.000	0.000	0.000	0.000
467	A	522	PHE	0	-0.005	-0.022	88.351	0.016	0.016	0.000	0.000	0.000	0.000
468	A	523	GLU	-1	-0.912	-0.958	89.206	-3.665	-3.665	0.000	0.000	0.000	0.000
469	A	524	ASP	-1	-0.825	-0.872	85.968	-3.808	-3.808	0.000	0.000	0.000	0.000
470	A	525	LYS	1	0.998	1.001	85.788	3.665	3.665	0.000	0.000	0.000	0.000
471	A	526	VAL	0	-0.052	-0.031	81.432	0.022	0.022	0.000	0.000	0.000	0.000
472	A	527	VAL	0	-0.050	-0.022	84.625	0.004	0.004	0.000	0.000	0.000	0.000
473	A	528	LYS	0	0.040	0.029	78.222	0.206	0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ASN)