FMO DATABASE

FMODB ID: ZN24N

Calculation Name: 1Y1U-A-Xray372

Preferred Name: Signal transducer and activator of transcription 5A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y1U

Chain ID: A

ChEMBL ID: CHEMBL5513

UniProt ID: P42230

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10338415.251187
FMO2-HF: Nuclear repulsion	10119587.953921
FMO2-HF: Total energy	-218827.297266
FMO2-MP2: Total energy	-219472.933716

3D Structure

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:138:SER)

Summations of interaction energy for fragment #1(A:138:SER)

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.
-9.236	-5.356	7.027	-4.448	-6.46	-0.002

Interaction energy analysis for fragmet #1(A:138:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.020

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	140	LYN	0	0.091	0.037	3.806	-1.679	0.552	-0.019	-0.959	-1.252	-0.001
4	A	141	HIS	0	0.057	0.046	2.218	-6.759	-5.406	4.887	-2.662	-3.579	0.004
5	A	142	LEU	0	-0.091	-0.050	2.095	-1.879	-1.672	2.160	-0.819	-1.549	-0.005
6	A	143	GLN	0	0.055	0.050	4.840	0.116	0.205	-0.001	-0.008	-0.080	0.000
7	A	144	ILE	0	-0.032	-0.026	6.815	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	145	ASN	0	0.038	-0.014	5.692	0.151	0.151	0.000	0.000	0.000	0.000
9	A	146	GLN	0	0.055	0.042	9.189	0.087	0.087	0.000	0.000	0.000	0.000
10	A	147	ARG	1	0.943	0.968	11.723	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	148	PHE	0	-0.020	-0.013	11.038	0.028	0.028	0.000	0.000	0.000	0.000
12	A	149	GLU	-1	-0.948	-0.973	13.487	-0.396	-0.396	0.000	0.000	0.000	0.000
13	A	150	GLU	-1	-0.891	-0.935	15.582	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	151	LEU	0	0.002	-0.010	16.598	0.012	0.012	0.000	0.000	0.000	0.000
15	A	152	ARG	1	0.838	0.940	17.687	0.330	0.330	0.000	0.000	0.000	0.000
16	A	153	LEU	0	0.048	0.015	19.395	0.016	0.016	0.000	0.000	0.000	0.000
17	A	154	ILE	0	0.005	0.012	20.934	0.016	0.016	0.000	0.000	0.000	0.000
18	A	155	THR	0	-0.024	-0.024	22.074	0.015	0.015	0.000	0.000	0.000	0.000
19	A	156	GLN	0	-0.086	-0.024	23.525	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	157	ASP	-1	-0.916	-0.955	25.210	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	158	THR	0	0.107	0.064	27.285	0.008	0.008	0.000	0.000	0.000	0.000
22	A	159	GLU	-1	-0.923	-0.983	28.090	-0.121	-0.121	0.000	0.000	0.000	0.000
23	A	160	ASN	0	-0.003	-0.017	28.973	0.005	0.005	0.000	0.000	0.000	0.000
24	A	161	GLU	-1	-0.942	-0.974	31.627	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	162	LEU	0	-0.025	-0.008	33.102	0.004	0.004	0.000	0.000	0.000	0.000
26	A	163	LYS	1	0.905	0.952	34.074	0.100	0.100	0.000	0.000	0.000	0.000
27	A	164	LYS	1	0.967	0.989	34.612	0.078	0.078	0.000	0.000	0.000	0.000
28	A	165	LEU	0	-0.016	0.008	37.622	0.004	0.004	0.000	0.000	0.000	0.000
29	A	166	GLN	0	0.017	-0.002	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	167	GLN	0	-0.020	-0.011	39.517	0.004	0.004	0.000	0.000	0.000	0.000
31	A	168	THR	0	-0.016	-0.011	41.979	0.003	0.003	0.000	0.000	0.000	0.000
32	A	169	GLN	0	0.063	0.023	43.415	0.003	0.003	0.000	0.000	0.000	0.000
33	A	170	GLU	-1	-0.949	-0.959	44.745	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	171	TYR	0	-0.026	-0.007	46.594	0.002	0.002	0.000	0.000	0.000	0.000
35	A	172	PHE	0	0.023	-0.003	47.958	0.002	0.002	0.000	0.000	0.000	0.000
36	A	173	ILE	0	-0.010	-0.009	48.220	0.003	0.003	0.000	0.000	0.000	0.000
37	A	174	ILE	0	0.009	0.004	51.042	0.002	0.002	0.000	0.000	0.000	0.000
38	A	175	GLN	0	0.040	0.021	52.447	0.002	0.002	0.000	0.000	0.000	0.000
39	A	176	TYR	0	-0.031	-0.011	52.619	0.002	0.002	0.000	0.000	0.000	0.000
40	A	177	GLN	0	-0.032	-0.028	53.282	0.001	0.001	0.000	0.000	0.000	0.000
41	A	178	GLU	-1	-0.903	-0.950	56.895	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	179	SER	0	-0.016	-0.022	58.348	0.002	0.002	0.000	0.000	0.000	0.000
43	A	180	LEU	0	0.000	-0.016	58.772	0.001	0.001	0.000	0.000	0.000	0.000
44	A	181	ARG	1	0.921	0.982	57.948	0.033	0.033	0.000	0.000	0.000	0.000
45	A	182	ILE	0	-0.053	-0.022	62.373	0.001	0.001	0.000	0.000	0.000	0.000
46	A	183	GLN	0	0.055	0.018	63.852	0.002	0.002	0.000	0.000	0.000	0.000
47	A	184	ALA	0	-0.067	-0.020	66.048	0.001	0.001	0.000	0.000	0.000	0.000
48	A	185	GLN	0	0.038	0.008	67.570	0.000	0.000	0.000	0.000	0.000	0.000
49	A	186	PHE	0	-0.056	-0.026	68.446	0.001	0.001	0.000	0.000	0.000	0.000
50	A	187	ALA	0	-0.032	-0.017	71.246	0.001	0.001	0.000	0.000	0.000	0.000
51	A	188	GLN	0	0.011	0.001	70.268	0.000	0.000	0.000	0.000	0.000	0.000
52	A	189	LEU	0	-0.004	0.014	73.540	0.000	0.000	0.000	0.000	0.000	0.000
53	A	190	GLY	0	0.019	0.000	75.765	0.001	0.001	0.000	0.000	0.000	0.000
54	A	191	GLN	0	0.004	0.039	76.776	0.000	0.000	0.000	0.000	0.000	0.000
55	A	192	LEU	0	0.031	0.024	78.741	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	193	ASN	0	-0.028	-0.007	80.351	0.000	0.000	0.000	0.000	0.000	0.000
57	A	194	PRO	0	0.056	0.028	83.092	0.000	0.000	0.000	0.000	0.000	0.000
58	A	195	GLN	0	0.027	-0.009	82.592	0.000	0.000	0.000	0.000	0.000	0.000
59	A	196	GLU	-1	-0.901	-0.947	78.743	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	197	ARG	1	0.757	0.833	76.593	0.017	0.017	0.000	0.000	0.000	0.000
61	A	198	MET	0	0.118	0.099	78.060	0.000	0.000	0.000	0.000	0.000	0.000
62	A	199	SER	0	-0.050	-0.044	76.789	0.000	0.000	0.000	0.000	0.000	0.000
63	A	200	ARG	1	0.925	0.942	73.145	0.019	0.019	0.000	0.000	0.000	0.000
64	A	201	GLU	-1	-0.862	-0.930	72.334	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	202	THR	0	0.015	0.011	71.762	0.000	0.000	0.000	0.000	0.000	0.000
66	A	203	ALA	0	-0.045	-0.026	69.320	0.000	0.000	0.000	0.000	0.000	0.000
67	A	204	LEU	0	-0.036	-0.003	67.730	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	205	GLN	0	0.073	0.039	66.802	0.000	0.000	0.000	0.000	0.000	0.000
69	A	206	GLN	0	-0.032	-0.024	66.501	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	207	LYS	1	0.923	0.956	63.572	0.023	0.023	0.000	0.000	0.000	0.000
71	A	208	GLN	0	0.070	0.051	62.145	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	209	VAL	0	0.001	0.014	61.647	0.000	0.000	0.000	0.000	0.000	0.000
73	A	210	SER	0	-0.059	-0.032	59.896	0.000	0.000	0.000	0.000	0.000	0.000
74	A	211	LEU	0	0.036	0.034	56.963	0.000	0.000	0.000	0.000	0.000	0.000
75	A	212	GLU	-1	-0.883	-0.964	57.031	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	213	THR	0	-0.038	0.001	56.468	0.001	0.001	0.000	0.000	0.000	0.000
77	A	214	TRP	0	-0.085	-0.044	49.559	0.001	0.001	0.000	0.000	0.000	0.000
78	A	215	LEU	0	0.007	-0.007	52.619	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	216	GLN	0	0.002	0.008	52.579	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	217	ARG	1	0.923	0.957	49.840	0.021	0.021	0.000	0.000	0.000	0.000
81	A	218	GLU	-1	-0.847	-0.949	47.341	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	219	ALA	0	0.020	0.031	47.449	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	220	GLN	0	0.017	-0.004	45.720	0.000	0.000	0.000	0.000	0.000	0.000
84	A	221	THR	0	-0.012	0.012	43.692	0.001	0.001	0.000	0.000	0.000	0.000
85	A	222	LEU	0	-0.027	-0.020	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	223	GLN	0	-0.023	-0.021	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	224	GLN	0	-0.021	-0.010	39.979	0.000	0.000	0.000	0.000	0.000	0.000
88	A	225	TYR	0	-0.009	-0.023	38.618	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	226	ARG	1	0.863	0.933	37.440	0.038	0.038	0.000	0.000	0.000	0.000
90	A	227	VAL	0	0.031	0.020	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	228	GLU	-1	-0.897	-0.926	35.296	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	229	LEU	0	-0.014	-0.014	31.768	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	230	ALA	0	0.020	0.017	32.361	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	231	GLU	-1	-0.890	-0.964	32.449	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	232	LYS	1	0.892	0.947	27.957	0.065	0.065	0.000	0.000	0.000	0.000
96	A	233	HIS	0	-0.005	-0.025	27.950	0.002	0.002	0.000	0.000	0.000	0.000
97	A	234	GLN	0	0.021	0.025	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	235	LYS	1	0.867	0.947	25.358	0.025	0.025	0.000	0.000	0.000	0.000
99	A	236	THR	0	-0.017	0.001	23.427	0.001	0.001	0.000	0.000	0.000	0.000
100	A	237	LEU	0	0.047	0.018	22.536	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	238	GLN	0	0.038	0.035	22.687	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	239	LEU	0	-0.024	-0.015	17.249	0.019	0.019	0.000	0.000	0.000	0.000
103	A	240	LEU	0	0.008	0.003	18.476	0.001	0.001	0.000	0.000	0.000	0.000
104	A	241	ARG	1	0.962	0.979	18.811	0.011	0.011	0.000	0.000	0.000	0.000
105	A	242	LYS	1	0.899	0.965	15.309	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	243	GLN	0	0.041	0.017	11.936	0.115	0.115	0.000	0.000	0.000	0.000
107	A	244	GLN	0	0.015	0.003	14.323	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	245	THR	0	-0.031	-0.002	16.024	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	246	ILE	0	-0.011	0.002	10.819	0.019	0.019	0.000	0.000	0.000	0.000
110	A	247	ILE	0	-0.036	-0.027	10.278	0.004	0.004	0.000	0.000	0.000	0.000
111	A	248	LEU	0	-0.035	-0.035	12.501	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	249	ASP	-1	-0.865	-0.959	15.448	0.033	0.033	0.000	0.000	0.000	0.000
113	A	250	ASP	-1	-0.922	-0.951	11.447	0.367	0.367	0.000	0.000	0.000	0.000
114	A	251	GLU	-1	-0.925	-0.983	7.086	0.225	0.225	0.000	0.000	0.000	0.000
115	A	252	LEU	0	-0.068	-0.018	10.464	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	253	ILE	0	0.010	0.016	13.409	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	254	GLN	0	0.020	0.015	8.602	0.025	0.025	0.000	0.000	0.000	0.000
118	A	255	TRP	0	-0.026	-0.026	11.076	0.037	0.037	0.000	0.000	0.000	0.000
119	A	256	LYS	1	0.962	0.976	12.569	0.075	0.075	0.000	0.000	0.000	0.000
120	A	257	ARG	1	0.917	0.949	15.999	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	258	ARG	1	0.857	0.941	9.541	0.086	0.086	0.000	0.000	0.000	0.000
122	A	259	GLN	0	0.010	0.002	15.044	0.025	0.025	0.000	0.000	0.000	0.000
123	A	260	GLN	0	-0.030	-0.031	17.726	0.020	0.020	0.000	0.000	0.000	0.000
124	A	261	LEU	0	-0.032	-0.019	17.970	0.006	0.006	0.000	0.000	0.000	0.000
125	A	262	ALA	0	0.020	0.021	18.231	0.010	0.010	0.000	0.000	0.000	0.000
126	A	263	GLY	0	0.018	0.031	20.025	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	264	ASN	0	-0.116	-0.072	23.223	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	265	GLY	0	0.013	-0.011	22.803	0.013	0.013	0.000	0.000	0.000	0.000
129	A	266	GLY	0	-0.004	-0.001	19.305	0.015	0.015	0.000	0.000	0.000	0.000
130	A	267	PRO	0	-0.069	-0.037	14.785	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	268	PRO	0	0.033	-0.007	15.280	0.001	0.001	0.000	0.000	0.000	0.000
132	A	269	GLU	-1	-0.856	-0.908	13.756	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	270	GLY	0	0.013	0.008	11.357	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	271	SER	0	-0.013	-0.012	11.884	0.077	0.077	0.000	0.000	0.000	0.000
135	A	272	LEU	0	0.044	0.011	11.273	-0.120	-0.120	0.000	0.000	0.000	0.000
136	A	273	ASP	-1	-0.885	-0.930	12.568	-0.655	-0.655	0.000	0.000	0.000	0.000
137	A	274	VAL	0	-0.022	-0.017	5.887	0.004	0.004	0.000	0.000	0.000	0.000
138	A	275	LEU	0	0.045	0.020	9.348	0.015	0.015	0.000	0.000	0.000	0.000
139	A	276	GLN	0	0.082	0.046	11.011	0.151	0.151	0.000	0.000	0.000	0.000
140	A	277	SER	0	0.018	0.022	10.937	0.020	0.020	0.000	0.000	0.000	0.000
141	A	278	TRP	0	-0.018	-0.013	5.374	0.108	0.108	0.000	0.000	0.000	0.000
142	A	279	CYS	0	0.049	0.016	12.053	0.104	0.104	0.000	0.000	0.000	0.000
143	A	280	GLU	-1	-0.940	-0.961	15.508	-0.418	-0.418	0.000	0.000	0.000	0.000
144	A	281	LYS	1	0.903	0.958	12.046	0.745	0.745	0.000	0.000	0.000	0.000
145	A	282	LEU	0	0.008	-0.009	15.218	0.036	0.036	0.000	0.000	0.000	0.000
146	A	283	ALA	0	0.014	-0.014	17.395	0.033	0.033	0.000	0.000	0.000	0.000
147	A	284	GLU	-1	-0.971	-0.988	19.282	-0.313	-0.313	0.000	0.000	0.000	0.000
148	A	285	ILE	0	-0.031	-0.017	18.151	0.017	0.017	0.000	0.000	0.000	0.000
149	A	286	ILE	0	-0.034	0.005	21.268	0.022	0.022	0.000	0.000	0.000	0.000
150	A	287	TRP	0	0.031	-0.004	23.056	0.020	0.020	0.000	0.000	0.000	0.000
151	A	288	GLN	0	0.031	0.010	23.427	0.011	0.011	0.000	0.000	0.000	0.000
152	A	289	ASN	0	0.049	-0.004	23.904	0.022	0.022	0.000	0.000	0.000	0.000
153	A	290	ARG	1	0.922	0.991	27.328	0.106	0.106	0.000	0.000	0.000	0.000
154	A	291	GLN	0	-0.045	-0.042	29.061	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	292	GLN	0	-0.025	0.009	27.668	0.017	0.017	0.000	0.000	0.000	0.000
156	A	293	ILE	0	0.053	0.026	30.754	0.005	0.005	0.000	0.000	0.000	0.000
157	A	294	ARG	1	0.870	0.932	33.380	0.081	0.081	0.000	0.000	0.000	0.000
158	A	295	ARG	1	0.947	0.967	34.214	0.091	0.091	0.000	0.000	0.000	0.000
159	A	296	ALA	0	0.031	0.017	35.584	0.004	0.004	0.000	0.000	0.000	0.000
160	A	297	GLU	-1	-0.822	-0.894	37.150	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	298	HIS	0	-0.025	-0.011	39.519	0.002	0.002	0.000	0.000	0.000	0.000
162	A	299	LEU	0	-0.017	-0.006	40.071	0.002	0.002	0.000	0.000	0.000	0.000
163	A	300	CYS	0	-0.004	-0.020	40.324	0.003	0.003	0.000	0.000	0.000	0.000
164	A	301	GLN	0	-0.091	-0.036	42.243	0.000	0.000	0.000	0.000	0.000	0.000
165	A	302	GLN	0	-0.054	-0.043	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	303	LEU	0	-0.064	-0.011	46.223	0.001	0.001	0.000	0.000	0.000	0.000
167	A	304	PRO	0	0.051	0.018	46.666	0.000	0.000	0.000	0.000	0.000	0.000
168	A	305	ILE	0	-0.033	-0.016	43.876	0.000	0.000	0.000	0.000	0.000	0.000
169	A	306	PRO	0	0.029	0.015	46.817	0.000	0.000	0.000	0.000	0.000	0.000
170	A	307	GLY	0	0.025	0.020	45.496	0.001	0.001	0.000	0.000	0.000	0.000
171	A	308	PRO	0	-0.007	-0.002	41.397	0.000	0.000	0.000	0.000	0.000	0.000
172	A	309	VAL	0	0.031	0.007	39.627	0.000	0.000	0.000	0.000	0.000	0.000
173	A	310	GLU	-1	-0.915	-0.963	39.669	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	311	GLU	-1	-0.884	-0.931	39.669	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	312	MET	0	-0.035	-0.002	35.625	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	313	LEU	0	-0.005	-0.003	35.047	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	314	ALA	0	0.025	0.015	35.370	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	315	GLU	-1	-0.958	-0.986	32.227	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	316	VAL	0	-0.026	-0.028	30.420	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	317	ASN	0	-0.073	-0.055	30.710	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	318	ALA	0	0.001	0.013	32.318	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	319	THR	0	0.014	0.010	27.778	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	320	ILE	0	-0.035	-0.007	26.408	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	321	THR	0	0.002	-0.012	27.308	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	322	ASP	-1	-0.885	-0.930	27.458	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	323	ILE	0	-0.072	-0.039	21.547	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	324	ILE	0	0.040	0.007	23.182	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	325	SER	0	0.018	0.013	24.637	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	326	ALA	0	-0.006	0.063	21.926	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	327	LEU	0	-0.010	0.033	18.590	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	328	VAL	0	0.026	0.020	21.333	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	329	THR	0	-0.048	-0.081	23.241	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	330	SER	0	-0.074	-0.064	19.684	0.002	0.002	0.000	0.000	0.000	0.000
194	A	331	THR	0	-0.044	-0.040	17.553	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	332	PHE	0	-0.024	-0.014	19.904	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	333	ILE	0	-0.030	-0.020	17.018	0.023	0.023	0.000	0.000	0.000	0.000
197	A	334	ILE	0	0.003	-0.003	21.306	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	335	GLU	-1	-0.858	-0.915	18.715	-0.287	-0.287	0.000	0.000	0.000	0.000
199	A	336	LYS	1	0.932	0.968	20.156	0.147	0.147	0.000	0.000	0.000	0.000
200	A	337	GLN	0	0.108	0.030	22.224	0.015	0.015	0.000	0.000	0.000	0.000
201	A	338	PRO	0	-0.027	-0.009	24.541	0.000	0.000	0.000	0.000	0.000	0.000
202	A	339	PRO	0	-0.004	-0.027	27.955	0.006	0.006	0.000	0.000	0.000	0.000
203	A	340	GLN	0	0.107	0.058	25.341	0.001	0.001	0.000	0.000	0.000	0.000
204	A	341	VAL	0	0.003	0.031	29.937	0.006	0.006	0.000	0.000	0.000	0.000
205	A	342	LEU	0	-0.009	0.010	33.442	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	343	LYS	1	0.980	1.002	35.640	0.025	0.025	0.000	0.000	0.000	0.000
207	A	344	THR	0	-0.029	-0.016	39.398	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	345	GLN	0	-0.059	-0.023	41.581	0.001	0.001	0.000	0.000	0.000	0.000
209	A	346	THR	0	0.027	0.000	37.208	0.001	0.001	0.000	0.000	0.000	0.000
210	A	347	LYS	1	0.909	0.971	34.839	0.070	0.070	0.000	0.000	0.000	0.000
211	A	348	PHE	0	0.030	0.024	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	349	ALA	0	-0.022	-0.022	29.511	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	350	ALA	0	0.036	0.028	26.943	0.005	0.005	0.000	0.000	0.000	0.000
214	A	351	THR	0	-0.067	-0.019	23.380	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	352	VAL	0	0.009	0.019	23.505	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	353	ARG	1	0.867	0.919	17.015	0.355	0.355	0.000	0.000	0.000	0.000
217	A	354	LEU	0	0.000	0.011	21.786	0.012	0.012	0.000	0.000	0.000	0.000
218	A	355	LEU	0	-0.046	-0.025	15.340	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	356	VAL	0	0.028	0.002	18.930	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	357	GLY	0	-0.021	-0.023	20.827	0.003	0.003	0.000	0.000	0.000	0.000
221	A	358	GLY	0	0.043	0.030	21.584	0.009	0.009	0.000	0.000	0.000	0.000
222	A	359	LYS	1	0.923	0.963	19.574	0.357	0.357	0.000	0.000	0.000	0.000
223	A	360	LEU	0	-0.012	0.009	22.912	0.016	0.016	0.000	0.000	0.000	0.000
224	A	361	ASN	0	0.029	0.001	25.475	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	362	VAL	0	0.036	0.023	26.354	0.012	0.012	0.000	0.000	0.000	0.000
226	A	363	HIS	0	-0.003	-0.005	27.173	0.012	0.012	0.000	0.000	0.000	0.000
227	A	364	MET	0	-0.037	-0.016	29.028	0.007	0.007	0.000	0.000	0.000	0.000
228	A	365	ASN	0	-0.023	-0.008	32.242	0.008	0.008	0.000	0.000	0.000	0.000
229	A	366	PRO	0	-0.005	0.016	31.000	0.003	0.003	0.000	0.000	0.000	0.000
230	A	367	PRO	0	0.028	0.039	29.947	0.009	0.009	0.000	0.000	0.000	0.000
231	A	368	GLN	0	-0.017	-0.032	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	369	VAL	0	-0.026	-0.017	28.670	0.003	0.003	0.000	0.000	0.000	0.000
233	A	370	LYS	1	0.944	0.954	31.881	0.054	0.054	0.000	0.000	0.000	0.000
234	A	371	ALA	0	0.000	0.007	32.601	0.001	0.001	0.000	0.000	0.000	0.000
235	A	372	THR	0	-0.062	-0.038	33.787	0.005	0.005	0.000	0.000	0.000	0.000
236	A	373	ILE	0	0.030	0.027	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	374	ILE	0	-0.027	0.004	34.103	0.002	0.002	0.000	0.000	0.000	0.000
238	A	375	SER	0	0.062	0.018	35.573	0.003	0.003	0.000	0.000	0.000	0.000
239	A	376	GLU	-1	-0.820	-0.936	34.506	0.016	0.016	0.000	0.000	0.000	0.000
240	A	377	GLN	0	-0.014	-0.021	35.646	0.004	0.004	0.000	0.000	0.000	0.000
241	A	378	GLN	0	0.061	0.072	37.684	0.000	0.000	0.000	0.000	0.000	0.000
242	A	379	ALA	0	0.041	0.047	32.086	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	380	LYS	1	0.887	0.941	33.398	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	381	SER	0	-0.009	-0.003	35.099	0.000	0.000	0.000	0.000	0.000	0.000
245	A	382	LEU	0	-0.095	-0.044	31.806	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	383	LEU	0	-0.025	-0.021	28.814	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	384	LYS	1	0.917	0.975	32.730	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	385	ASN	0	0.030	-0.014	34.088	0.004	0.004	0.000	0.000	0.000	0.000
249	A	386	GLU	-1	-0.888	-0.927	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	387	ASN	0	-0.068	-0.034	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	388	THR	0	0.016	0.008	40.552	0.002	0.002	0.000	0.000	0.000	0.000
252	A	389	ARG	1	0.908	0.940	36.377	0.034	0.034	0.000	0.000	0.000	0.000
253	A	390	ASN	0	-0.033	0.000	40.513	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	391	GLU	-1	-0.842	-0.914	41.358	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	392	CYS	0	-0.015	-0.024	39.316	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	393	SER	0	0.023	-0.020	40.505	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	394	GLY	0	0.051	0.028	39.710	0.002	0.002	0.000	0.000	0.000	0.000
258	A	395	GLU	-1	-0.949	-0.969	40.766	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	396	ILE	0	-0.015	-0.017	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	397	LEU	0	0.055	0.005	35.442	0.001	0.001	0.000	0.000	0.000	0.000
261	A	398	ASN	0	-0.054	-0.017	39.012	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	399	ASN	0	-0.020	-0.043	34.806	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	400	CYS	0	-0.006	-0.006	35.027	0.003	0.003	0.000	0.000	0.000	0.000
264	A	401	CYS	0	-0.004	0.039	31.898	0.002	0.002	0.000	0.000	0.000	0.000
265	A	402	VAL	0	0.037	0.019	33.202	0.001	0.001	0.000	0.000	0.000	0.000
266	A	403	MET	0	-0.060	-0.007	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	404	GLU	-1	-0.915	-0.977	28.083	-0.142	-0.142	0.000	0.000	0.000	0.000
268	A	405	TYR	0	-0.006	0.007	23.966	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	406	HIS	0	-0.003	0.021	23.487	0.014	0.014	0.000	0.000	0.000	0.000
270	A	407	GLN	0	0.053	-0.021	23.689	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	408	ALA	0	-0.039	-0.005	22.581	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	409	THR	0	0.021	-0.007	18.451	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	410	GLY	0	-0.037	-0.008	18.903	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	411	THR	0	-0.018	0.005	18.502	0.004	0.004	0.000	0.000	0.000	0.000
275	A	412	LEU	0	-0.008	0.003	21.043	0.021	0.021	0.000	0.000	0.000	0.000
276	A	413	SER	0	0.030	0.016	23.380	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	414	ALA	0	0.112	0.050	24.552	0.012	0.012	0.000	0.000	0.000	0.000
278	A	415	HIS	0	-0.051	-0.018	24.409	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	416	PHE	0	0.030	-0.001	28.400	0.009	0.009	0.000	0.000	0.000	0.000
280	A	417	ARG	1	0.931	0.948	30.140	0.125	0.125	0.000	0.000	0.000	0.000
281	A	418	ASN	0	-0.061	-0.048	31.996	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	419	MET	0	-0.004	0.045	31.090	0.004	0.004	0.000	0.000	0.000	0.000
283	A	420	SER	0	-0.013	-0.031	36.012	0.003	0.003	0.000	0.000	0.000	0.000
284	A	421	LEU	0	0.087	0.054	36.710	0.000	0.000	0.000	0.000	0.000	0.000
285	A	422	LYS	1	0.942	0.963	39.945	0.035	0.035	0.000	0.000	0.000	0.000
286	A	423	ARG	1	0.949	1.006	41.899	0.025	0.025	0.000	0.000	0.000	0.000
287	A	433	GLU	-1	-0.909	-0.952	42.730	0.019	0.019	0.000	0.000	0.000	0.000
288	A	434	SER	0	-0.075	-0.054	42.771	0.000	0.000	0.000	0.000	0.000	0.000
289	A	435	VAL	0	0.050	0.028	42.346	0.000	0.000	0.000	0.000	0.000	0.000
290	A	436	THR	0	-0.083	-0.049	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	437	GLU	-1	-0.821	-0.927	37.813	0.027	0.027	0.000	0.000	0.000	0.000
292	A	438	GLU	-1	-0.894	-0.941	37.630	0.000	0.000	0.000	0.000	0.000	0.000
293	A	439	LYS	1	0.863	0.954	31.484	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	440	PHE	0	-0.037	-0.017	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	441	THR	0	-0.058	-0.034	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	442	VAL	0	0.003	-0.016	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	443	LEU	0	0.008	0.008	29.855	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	444	PHE	0	-0.032	-0.039	27.997	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	445	GLU	-1	-0.872	-0.959	29.361	-0.054	-0.054	0.000	0.000	0.000	0.000
300	A	446	SER	0	-0.010	0.001	29.622	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	447	GLN	0	-0.003	-0.001	31.502	0.006	0.006	0.000	0.000	0.000	0.000
302	A	448	PHE	0	0.000	-0.009	26.855	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	449	SER	0	0.019	0.019	32.400	0.003	0.003	0.000	0.000	0.000	0.000
304	A	450	VAL	0	-0.025	-0.002	27.497	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	451	GLY	0	0.033	0.013	30.310	0.007	0.007	0.000	0.000	0.000	0.000
306	A	452	SER	0	-0.056	-0.046	31.591	0.000	0.000	0.000	0.000	0.000	0.000
307	A	453	ASN	0	-0.024	-0.015	35.170	0.007	0.007	0.000	0.000	0.000	0.000
308	A	454	GLU	-1	-0.819	-0.903	33.956	-0.084	-0.084	0.000	0.000	0.000	0.000
309	A	455	LEU	0	0.010	0.021	30.146	0.004	0.004	0.000	0.000	0.000	0.000
310	A	456	VAL	0	0.067	0.027	33.018	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	457	PHE	0	-0.003	-0.005	28.996	0.004	0.004	0.000	0.000	0.000	0.000
312	A	458	GLN	0	0.022	-0.016	31.702	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	459	VAL	0	-0.054	0.012	26.529	0.005	0.005	0.000	0.000	0.000	0.000
314	A	460	LYS	1	0.942	0.962	27.909	0.049	0.049	0.000	0.000	0.000	0.000
315	A	461	THR	0	-0.016	0.004	23.792	0.002	0.002	0.000	0.000	0.000	0.000
316	A	462	LEU	0	0.005	0.008	26.213	0.001	0.001	0.000	0.000	0.000	0.000
317	A	463	SER	0	0.010	0.015	25.713	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	464	LEU	0	-0.068	-0.022	22.251	0.011	0.011	0.000	0.000	0.000	0.000
319	A	465	PRO	0	0.005	0.018	26.166	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	466	VAL	0	-0.030	-0.026	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	467	VAL	0	0.006	-0.003	32.082	0.003	0.003	0.000	0.000	0.000	0.000
322	A	468	VAL	0	-0.022	-0.012	35.270	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	469	ILE	0	0.017	0.014	38.138	0.003	0.003	0.000	0.000	0.000	0.000
324	A	470	VAL	0	-0.019	-0.021	40.777	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	471	HIS	0	-0.001	-0.011	42.866	0.002	0.002	0.000	0.000	0.000	0.000
326	A	472	GLY	0	0.081	0.069	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	473	SER	0	-0.081	-0.091	41.711	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	474	GLN	0	-0.001	0.009	41.559	0.002	0.002	0.000	0.000	0.000	0.000
329	A	475	ASP	-1	-0.876	-0.940	36.111	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	476	HIS	1	0.848	0.925	36.447	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	477	ASN	0	0.060	0.029	36.942	0.006	0.006	0.000	0.000	0.000	0.000
332	A	478	ALA	0	0.056	0.040	35.841	0.003	0.003	0.000	0.000	0.000	0.000
333	A	479	THR	0	-0.032	-0.028	32.669	0.002	0.002	0.000	0.000	0.000	0.000
334	A	480	ALA	0	0.016	0.022	32.082	0.004	0.004	0.000	0.000	0.000	0.000
335	A	481	THR	0	-0.017	0.005	32.316	0.005	0.005	0.000	0.000	0.000	0.000
336	A	482	VAL	0	0.013	0.008	28.727	0.001	0.001	0.000	0.000	0.000	0.000
337	A	483	LEU	0	-0.042	-0.004	27.803	0.004	0.004	0.000	0.000	0.000	0.000
338	A	484	TRP	0	0.022	-0.016	27.742	0.008	0.008	0.000	0.000	0.000	0.000
339	A	485	ASP	-1	-0.849	-0.912	27.813	0.034	0.034	0.000	0.000	0.000	0.000
340	A	486	ASN	0	-0.027	-0.021	24.063	0.004	0.004	0.000	0.000	0.000	0.000
341	A	487	ALA	0	-0.060	-0.033	23.449	0.009	0.009	0.000	0.000	0.000	0.000
342	A	488	PHE	0	0.011	-0.005	23.746	0.015	0.015	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.038	0.011	24.078	0.002	0.002	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.845	-0.926	23.761	0.141	0.141	0.000	0.000	0.000	0.000
345	A	491	PRO	0	-0.021	-0.024	20.495	-0.018	-0.018	0.000	0.000	0.000	0.000
346	A	492	GLY	0	-0.006	0.003	22.539	0.000	0.000	0.000	0.000	0.000	0.000
347	A	493	ARG	1	0.799	0.920	24.720	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	494	VAL	0	0.027	0.000	27.802	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	495	PRO	0	-0.022	-0.032	29.405	0.002	0.002	0.000	0.000	0.000	0.000
350	A	496	PHE	0	-0.029	-0.019	28.588	0.001	0.001	0.000	0.000	0.000	0.000
351	A	497	ALA	0	0.001	0.020	30.431	0.001	0.001	0.000	0.000	0.000	0.000
352	A	498	VAL	0	-0.020	0.002	29.571	0.004	0.004	0.000	0.000	0.000	0.000
353	A	499	PRO	0	0.050	0.022	29.081	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	500	ASP	-1	-0.832	-0.916	32.010	0.049	0.049	0.000	0.000	0.000	0.000
355	A	501	LYS	1	0.860	0.912	34.768	-0.069	-0.069	0.000	0.000	0.000	0.000
356	A	502	VAL	0	0.014	0.017	29.390	0.004	0.004	0.000	0.000	0.000	0.000
357	A	503	LEU	0	0.042	0.025	30.059	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	504	TRP	0	0.049	0.029	30.314	0.003	0.003	0.000	0.000	0.000	0.000
359	A	505	PRO	0	0.024	0.003	27.607	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	506	GLN	0	0.085	0.050	25.939	0.002	0.002	0.000	0.000	0.000	0.000
361	A	507	LEU	0	0.031	0.007	26.724	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	508	CYS	0	-0.091	-0.029	28.536	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	509	GLU	-1	-0.934	-0.965	21.696	0.214	0.214	0.000	0.000	0.000	0.000
364	A	510	ALA	0	0.004	0.016	24.402	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	511	LEU	0	-0.020	-0.020	26.073	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	512	ASN	0	-0.018	-0.019	25.635	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	513	MET	0	-0.022	0.006	19.670	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	514	LYS	1	1.008	1.013	24.343	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	515	PHE	0	0.018	-0.001	26.897	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	516	LYS	1	0.878	0.970	22.236	-0.133	-0.133	0.000	0.000	0.000	0.000
371	A	517	ALA	0	0.001	0.014	24.222	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	518	GLU	-1	-0.845	-0.906	25.759	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	519	VAL	0	-0.043	-0.046	29.401	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	520	GLN	0	-0.070	-0.032	26.784	0.001	0.001	0.000	0.000	0.000	0.000
375	A	521	SER	0	0.060	0.033	27.649	0.003	0.003	0.000	0.000	0.000	0.000
376	A	522	ASN	0	-0.007	-0.018	22.130	0.002	0.002	0.000	0.000	0.000	0.000
377	A	523	ARG	1	0.872	0.943	25.521	-0.081	-0.081	0.000	0.000	0.000	0.000
378	A	524	GLY	0	0.072	0.003	27.166	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.009	0.008	28.044	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	526	THR	0	-0.064	-0.035	29.271	0.015	0.015	0.000	0.000	0.000	0.000
381	A	527	LYS	1	1.020	0.991	28.061	-0.154	-0.154	0.000	0.000	0.000	0.000
382	A	528	GLU	-1	-0.846	-0.921	31.328	0.088	0.088	0.000	0.000	0.000	0.000
383	A	529	ASN	0	-0.013	0.005	32.771	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	530	LEU	0	0.047	-0.003	28.630	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	531	VAL	0	0.042	0.035	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	532	PHE	0	0.009	0.025	36.339	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	533	LEU	0	-0.052	-0.022	33.671	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	534	ALA	0	0.041	0.025	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	535	GLN	0	-0.022	-0.016	37.614	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	536	LYS	1	0.834	0.923	40.398	-0.053	-0.053	0.000	0.000	0.000	0.000
391	A	537	LEU	0	-0.090	-0.056	36.995	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	538	PHE	0	-0.015	-0.025	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	539	ASN	0	-0.040	0.004	41.533	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	540	ILE	0	-0.002	-0.001	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	541	SER	0	0.034	-0.002	43.748	0.001	0.001	0.000	0.000	0.000	0.000
396	A	542	SER	0	-0.016	-0.001	40.614	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	543	ASN	0	0.023	0.002	40.870	0.004	0.004	0.000	0.000	0.000	0.000
398	A	544	HIS	1	0.848	0.938	36.336	-0.112	-0.112	0.000	0.000	0.000	0.000
399	A	545	LEU	0	0.056	0.029	30.840	0.000	0.000	0.000	0.000	0.000	0.000
400	A	546	GLU	-1	-0.890	-0.949	32.360	0.134	0.134	0.000	0.000	0.000	0.000
401	A	547	ASP	-1	-0.845	-0.918	33.508	0.106	0.106	0.000	0.000	0.000	0.000
402	A	548	TYR	0	-0.036	-0.068	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	549	ASN	0	-0.029	-0.007	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	550	SER	0	0.032	0.006	32.024	0.006	0.006	0.000	0.000	0.000	0.000
405	A	551	MET	0	-0.068	0.004	34.572	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	552	SER	0	-0.001	-0.016	34.647	0.005	0.005	0.000	0.000	0.000	0.000
407	A	553	VAL	0	-0.026	-0.015	34.389	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	554	SER	0	-0.003	0.022	35.299	0.000	0.000	0.000	0.000	0.000	0.000
409	A	555	TRP	0	0.063	0.018	34.211	0.001	0.001	0.000	0.000	0.000	0.000
410	A	556	SER	0	0.010	-0.050	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	557	GLN	0	0.065	0.027	39.291	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	558	PHE	0	-0.039	-0.012	33.090	0.002	0.002	0.000	0.000	0.000	0.000
413	A	559	ASN	0	-0.061	-0.080	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	560	ARG	1	0.908	1.040	39.757	-0.036	-0.036	0.000	0.000	0.000	0.000
415	A	561	GLU	-1	-0.871	-0.961	42.810	0.038	0.038	0.000	0.000	0.000	0.000
416	A	562	ASN	0	-0.071	-0.040	43.840	0.000	0.000	0.000	0.000	0.000	0.000
417	A	563	LEU	0	-0.008	-0.005	41.891	0.002	0.002	0.000	0.000	0.000	0.000
418	A	564	PRO	0	0.034	0.011	45.880	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	565	GLY	0	-0.047	-0.007	48.811	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	566	TRP	0	-0.031	-0.015	47.269	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	567	ASN	0	-0.005	-0.007	49.691	0.001	0.001	0.000	0.000	0.000	0.000
422	A	568	TYR	0	-0.001	0.010	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	569	THR	0	-0.005	0.003	40.989	0.003	0.003	0.000	0.000	0.000	0.000
424	A	570	PHE	0	0.054	0.013	35.197	0.000	0.000	0.000	0.000	0.000	0.000
425	A	571	TRP	0	-0.016	-0.011	32.021	0.003	0.003	0.000	0.000	0.000	0.000
426	A	572	GLN	0	0.042	0.026	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	573	TRP	0	0.012	0.015	38.531	0.000	0.000	0.000	0.000	0.000	0.000
428	A	574	PHE	0	-0.001	-0.017	31.523	0.000	0.000	0.000	0.000	0.000	0.000
429	A	575	ASP	-1	-0.861	-0.932	35.807	0.019	0.019	0.000	0.000	0.000	0.000
430	A	576	GLY	0	0.036	0.012	36.860	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	577	VAL	0	-0.043	-0.007	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	578	MET	0	0.022	0.019	31.794	0.000	0.000	0.000	0.000	0.000	0.000
433	A	579	GLU	-1	-0.859	-0.926	35.062	0.001	0.001	0.000	0.000	0.000	0.000
434	A	580	VAL	0	-0.035	-0.028	37.424	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	581	LEU	0	-0.034	-0.017	34.969	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	582	LYS	1	0.839	0.910	31.612	0.001	0.001	0.000	0.000	0.000	0.000
437	A	583	LYS	1	0.851	0.938	35.029	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	584	HIS	0	-0.010	-0.028	38.360	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	585	HIS	1	0.798	0.918	38.512	-0.017	-0.017	0.000	0.000	0.000	0.000
440	A	586	LYS	1	0.873	0.969	31.070	0.000	0.000	0.000	0.000	0.000	0.000
441	A	587	PRO	0	0.037	0.021	33.970	0.005	0.005	0.000	0.000	0.000	0.000
442	A	588	HIS	0	0.074	0.013	35.069	0.006	0.006	0.000	0.000	0.000	0.000
443	A	589	TRP	0	0.054	0.033	31.165	0.006	0.006	0.000	0.000	0.000	0.000
444	A	590	ASN	0	-0.041	-0.032	29.856	0.005	0.005	0.000	0.000	0.000	0.000
445	A	591	ASP	-1	-0.893	-0.920	32.069	0.031	0.031	0.000	0.000	0.000	0.000
446	A	592	GLY	0	0.011	0.007	35.032	0.003	0.003	0.000	0.000	0.000	0.000
447	A	593	ALA	0	-0.035	-0.010	36.119	0.002	0.002	0.000	0.000	0.000	0.000
448	A	594	ILE	0	-0.068	-0.036	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	595	LEU	0	0.029	0.021	38.164	0.002	0.002	0.000	0.000	0.000	0.000
450	A	596	GLY	0	0.026	0.002	38.300	0.005	0.005	0.000	0.000	0.000	0.000
451	A	597	PHE	0	-0.063	-0.028	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	598	VAL	0	0.085	0.053	39.172	0.004	0.004	0.000	0.000	0.000	0.000
453	A	599	ASN	0	0.044	0.016	42.388	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.954	0.974	45.667	-0.037	-0.037	0.000	0.000	0.000	0.000
455	A	601	GLN	0	0.032	0.009	48.607	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	602	GLN	0	0.090	0.051	42.639	0.000	0.000	0.000	0.000	0.000	0.000
457	A	603	ALA	0	-0.032	-0.028	46.425	0.000	0.000	0.000	0.000	0.000	0.000
458	A	604	HIS	0	-0.072	-0.031	47.585	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	605	ASP	-1	-0.832	-0.935	47.803	0.051	0.051	0.000	0.000	0.000	0.000
460	A	606	LEU	0	-0.062	-0.033	42.970	0.000	0.000	0.000	0.000	0.000	0.000
461	A	607	LEU	0	-0.003	-0.001	47.068	0.000	0.000	0.000	0.000	0.000	0.000
462	A	608	ILE	0	-0.025	0.009	49.823	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	609	ASN	0	-0.030	-0.020	50.187	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	610	LYS	1	0.936	0.987	46.771	-0.052	-0.052	0.000	0.000	0.000	0.000
465	A	611	PRO	0	0.057	0.023	50.507	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	612	ASP	-1	-0.741	-0.872	53.267	0.029	0.029	0.000	0.000	0.000	0.000
467	A	613	GLY	0	0.023	0.012	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	614	THR	0	-0.052	-0.026	48.255	0.000	0.000	0.000	0.000	0.000	0.000
469	A	615	PHE	0	-0.002	-0.017	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	616	LEU	0	-0.012	-0.005	44.062	0.003	0.003	0.000	0.000	0.000	0.000
471	A	617	LEU	0	-0.014	0.000	42.830	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	618	ARG	1	0.907	0.960	42.656	-0.037	-0.037	0.000	0.000	0.000	0.000
473	A	619	PHE	0	0.001	-0.018	37.459	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	620	SER	0	0.000	-0.023	42.887	0.001	0.001	0.000	0.000	0.000	0.000
475	A	621	ASP	-1	-0.873	-0.929	45.477	0.041	0.041	0.000	0.000	0.000	0.000
476	A	622	SER	0	-0.083	-0.047	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	623	GLU	-1	-0.873	-0.965	47.950	0.016	0.016	0.000	0.000	0.000	0.000
478	A	624	ILE	0	0.002	0.010	45.880	0.001	0.001	0.000	0.000	0.000	0.000
479	A	625	GLY	0	0.030	0.030	43.253	0.001	0.001	0.000	0.000	0.000	0.000
480	A	626	GLY	0	-0.002	0.002	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	627	ILE	0	-0.040	-0.010	41.661	0.003	0.003	0.000	0.000	0.000	0.000
482	A	628	THR	0	-0.038	0.001	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	629	ILE	0	0.029	0.011	47.260	0.002	0.002	0.000	0.000	0.000	0.000
484	A	630	ALA	0	-0.013	-0.021	48.633	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	631	TRP	0	0.031	-0.016	49.593	0.001	0.001	0.000	0.000	0.000	0.000
486	A	632	LYS	1	0.817	0.908	52.117	-0.032	-0.032	0.000	0.000	0.000	0.000
487	A	633	PHE	0	-0.001	-0.020	54.508	0.000	0.000	0.000	0.000	0.000	0.000
488	A	634	ASP	-1	-0.841	-0.939	57.863	0.031	0.031	0.000	0.000	0.000	0.000
489	A	635	SER	0	-0.064	-0.009	60.167	0.000	0.000	0.000	0.000	0.000	0.000
490	A	636	PRO	0	-0.093	-0.037	58.395	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	637	ASP	-1	-0.829	-0.919	59.470	0.025	0.025	0.000	0.000	0.000	0.000
492	A	638	ARG	1	0.938	0.953	56.444	-0.036	-0.036	0.000	0.000	0.000	0.000
493	A	639	ASN	0	-0.075	-0.028	56.662	0.003	0.003	0.000	0.000	0.000	0.000
494	A	640	LEU	0	-0.005	0.025	53.815	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	641	TRP	0	0.006	0.010	55.267	0.000	0.000	0.000	0.000	0.000	0.000
496	A	642	ASN	0	-0.016	0.007	51.840	0.001	0.001	0.000	0.000	0.000	0.000
497	A	643	LEU	0	0.002	0.031	52.434	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	644	LYS	1	0.946	0.955	52.330	-0.018	-0.018	0.000	0.000	0.000	0.000
499	A	645	PRO	0	-0.012	-0.005	48.598	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	646	PHE	0	0.007	0.030	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	647	THR	0	0.019	-0.011	46.295	0.001	0.001	0.000	0.000	0.000	0.000
502	A	648	THR	0	0.092	0.029	43.893	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	649	ARG	1	0.915	0.963	45.543	-0.011	-0.011	0.000	0.000	0.000	0.000
504	A	650	ASP	-1	-0.807	-0.904	49.159	0.010	0.010	0.000	0.000	0.000	0.000
505	A	651	PHE	0	0.036	-0.007	44.612	0.000	0.000	0.000	0.000	0.000	0.000
506	A	652	SER	0	-0.028	0.003	46.396	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	653	ILE	0	-0.066	-0.020	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	654	ARG	1	0.888	0.939	50.187	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	655	SER	0	0.072	0.043	45.497	0.002	0.002	0.000	0.000	0.000	0.000
510	A	656	LEU	0	0.000	-0.012	43.342	0.001	0.001	0.000	0.000	0.000	0.000
511	A	657	ALA	0	0.020	0.026	44.216	0.001	0.001	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.753	-0.879	46.199	0.004	0.004	0.000	0.000	0.000	0.000
513	A	659	ARG	1	0.820	0.916	49.347	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	660	LEU	0	-0.029	-0.022	45.795	0.001	0.001	0.000	0.000	0.000	0.000
515	A	661	GLY	0	-0.006	-0.019	50.023	0.001	0.001	0.000	0.000	0.000	0.000
516	A	662	ASP	-1	-0.853	-0.906	51.301	0.008	0.008	0.000	0.000	0.000	0.000
517	A	663	LEU	0	-0.072	-0.028	52.821	0.000	0.000	0.000	0.000	0.000	0.000
518	A	664	ASN	0	-0.004	-0.018	54.220	0.001	0.001	0.000	0.000	0.000	0.000
519	A	665	TYR	0	0.043	0.016	55.175	0.000	0.000	0.000	0.000	0.000	0.000
520	A	666	LEU	0	-0.075	-0.014	50.490	0.002	0.002	0.000	0.000	0.000	0.000
521	A	667	ILE	0	0.044	0.021	51.855	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	668	TYR	0	-0.008	0.037	47.487	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	669	VAL	0	-0.060	-0.007	42.252	0.001	0.001	0.000	0.000	0.000	0.000
524	A	670	PHE	0	0.008	-0.026	41.707	0.003	0.003	0.000	0.000	0.000	0.000
525	A	671	PRO	0	-0.160	-0.063	39.905	0.000	0.000	0.000	0.000	0.000	0.000
526	A	672	ASP	-1	-0.839	-0.933	42.957	0.053	0.053	0.000	0.000	0.000	0.000
527	A	673	ARG	1	0.948	1.001	38.898	-0.054	-0.054	0.000	0.000	0.000	0.000
528	A	674	PRO	0	0.067	-0.019	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	675	LYS	1	0.854	0.934	45.742	-0.018	-0.018	0.000	0.000	0.000	0.000
530	A	676	ASP	-1	-0.876	-0.937	45.790	0.018	0.018	0.000	0.000	0.000	0.000
531	A	677	GLU	-1	-0.917	-0.952	42.190	0.033	0.033	0.000	0.000	0.000	0.000
532	A	678	VAL	0	-0.031	-0.020	40.342	0.000	0.000	0.000	0.000	0.000	0.000
533	A	679	PHE	0	-0.049	-0.059	41.743	0.000	0.000	0.000	0.000	0.000	0.000
534	A	680	ALA	0	0.028	0.002	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	681	LYS	1	0.827	0.921	36.397	-0.018	-0.018	0.000	0.000	0.000	0.000
536	A	682	TYR	0	-0.089	-0.056	37.651	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	683	TYR	0	0.000	0.042	43.665	0.000	0.000	0.000	0.000	0.000	0.000
538	A	684	THR	0	-0.030	-0.015	47.196	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	685	PRO	0	0.002	0.008	48.304	0.001	0.001	0.000	0.000	0.000	0.000
540	A	686	VAL	0	0.008	-0.020	51.479	0.000	0.000	0.000	0.000	0.000	0.000
541	A	687	LEU	0	-0.030	0.002	53.767	0.000	0.000	0.000	0.000	0.000	0.000
542	A	688	ALA	0	-0.015	-0.013	55.832	0.000	0.000	0.000	0.000	0.000	0.000
543	A	689	LYS	1	0.967	0.973	57.634	0.002	0.002	0.000	0.000	0.000	0.000
544	A	690	ALA	0	0.038	0.038	57.551	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:138:SER)