FMO DATABASE

FMODB ID: JLRL9

Calculation Name: 4MHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MHC

Chain ID: A

ChEMBL ID:

UniProt ID: P40064

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	676
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15664521.061929
FMO2-HF: Nuclear repulsion	15402056.211809
FMO2-HF: Total energy	-262464.85012
FMO2-MP2: Total energy	-263239.953428

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:88:SER)

Summations of interaction energy for fragment #1(A:88: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.
1.441	3.404	0.007	-0.738	-1.229	0

Interaction energy analysis for fragmet #1(A:88:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.010

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	90	PRO	0	-0.008	-0.011	3.768	0.027	1.344	-0.010	-0.601	-0.706	0.001
4	A	91	LEU	0	0.028	0.012	5.992	0.400	0.400	0.000	0.000	0.000	0.000
5	A	92	GLN	0	0.005	-0.005	4.746	0.012	0.097	-0.001	-0.004	-0.079	0.000
6	A	93	LEU	0	0.020	0.019	3.092	-0.114	0.394	0.019	-0.130	-0.396	-0.001
7	A	94	ALA	0	-0.016	-0.016	4.871	0.503	0.556	-0.001	-0.003	-0.048	0.000
8	A	95	SER	0	0.033	0.014	8.359	0.226	0.226	0.000	0.000	0.000	0.000
9	A	96	GLU	-1	-0.878	-0.925	5.583	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	97	PHE	0	-0.032	-0.026	7.509	0.157	0.157	0.000	0.000	0.000	0.000
11	A	98	VAL	0	0.011	0.009	10.650	0.109	0.109	0.000	0.000	0.000	0.000
12	A	99	GLN	0	-0.004	-0.007	12.296	0.057	0.057	0.000	0.000	0.000	0.000
13	A	100	ASP	-1	-0.797	-0.855	12.823	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	101	LEU	0	-0.008	-0.015	14.388	0.050	0.050	0.000	0.000	0.000	0.000
15	A	102	SER	0	0.020	0.015	16.578	0.044	0.044	0.000	0.000	0.000	0.000
16	A	103	PHE	0	-0.041	-0.026	17.546	0.030	0.030	0.000	0.000	0.000	0.000
17	A	104	ARG	1	0.801	0.867	16.008	0.200	0.200	0.000	0.000	0.000	0.000
18	A	105	ASP	-1	-0.759	-0.847	20.524	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	106	ARG	1	0.910	0.955	18.906	0.148	0.148	0.000	0.000	0.000	0.000
20	A	107	ASN	0	-0.100	-0.049	22.207	0.023	0.023	0.000	0.000	0.000	0.000
21	A	108	THR	0	0.043	0.028	25.118	0.003	0.003	0.000	0.000	0.000	0.000
22	A	109	PRO	0	-0.018	-0.013	27.203	0.004	0.004	0.000	0.000	0.000	0.000
23	A	110	ILE	0	0.018	0.021	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	111	LEU	0	0.041	0.028	33.516	0.001	0.001	0.000	0.000	0.000	0.000
25	A	112	ASP	-1	-0.785	-0.854	36.034	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	113	ASN	0	0.036	0.007	36.595	0.003	0.003	0.000	0.000	0.000	0.000
27	A	114	PRO	0	0.023	0.019	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	115	ASP	-1	-0.920	-0.966	39.341	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	116	TYR	0	-0.146	-0.078	34.577	0.001	0.001	0.000	0.000	0.000	0.000
30	A	117	TYR	0	-0.039	-0.063	40.265	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	SER	0	0.022	0.033	43.898	0.001	0.001	0.000	0.000	0.000	0.000
32	A	119	LYS	1	0.912	0.949	45.703	0.018	0.018	0.000	0.000	0.000	0.000
33	A	120	GLY	0	-0.046	-0.032	47.421	0.000	0.000	0.000	0.000	0.000	0.000
34	A	121	LEU	0	0.003	0.008	43.535	0.000	0.000	0.000	0.000	0.000	0.000
35	A	122	ASP	-1	-0.844	-0.907	41.447	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	123	TYR	0	-0.042	-0.044	43.226	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	124	ASN	0	-0.003	0.004	41.635	0.003	0.003	0.000	0.000	0.000	0.000
38	A	125	PHE	0	-0.007	-0.027	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	126	SER	0	0.054	0.026	48.002	0.001	0.001	0.000	0.000	0.000	0.000
40	A	127	ASP	-1	-0.827	-0.897	50.170	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	128	GLU	-1	-0.912	-0.949	52.302	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	129	VAL	0	0.027	0.010	51.085	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	130	GLY	0	0.018	0.012	47.815	0.000	0.000	0.000	0.000	0.000	0.000
44	A	131	GLY	0	0.007	0.004	47.831	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	132	LEU	0	-0.069	-0.030	43.777	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	GLY	0	0.005	0.008	43.597	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	134	ALA	0	0.025	0.010	39.093	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	135	PHE	0	-0.019	-0.011	35.805	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	136	THR	0	-0.022	-0.018	40.317	0.003	0.003	0.000	0.000	0.000	0.000
50	A	137	PRO	0	-0.011	0.008	40.509	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	138	PHE	0	0.027	-0.002	41.196	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	139	GLN	0	0.011	0.003	43.912	0.002	0.002	0.000	0.000	0.000	0.000
53	A	140	ARG	1	0.821	0.910	45.990	0.040	0.040	0.000	0.000	0.000	0.000
54	A	141	GLN	0	-0.026	-0.022	44.864	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	GLN	0	-0.021	-0.012	48.314	0.000	0.000	0.000	0.000	0.000	0.000
56	A	143	VAL	0	0.008	0.003	51.524	0.000	0.000	0.000	0.000	0.000	0.000
57	A	144	THR	0	0.010	0.010	53.731	0.000	0.000	0.000	0.000	0.000	0.000
58	A	145	ASN	0	0.002	-0.002	56.310	0.001	0.001	0.000	0.000	0.000	0.000
59	A	146	ILE	0	0.008	0.007	59.789	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	147	PRO	0	0.024	0.031	60.233	0.001	0.001	0.000	0.000	0.000	0.000
61	A	148	ASP	-1	-0.838	-0.923	63.058	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	149	GLU	-1	-0.932	-0.964	64.033	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	150	VAL	0	-0.034	-0.013	62.403	0.001	0.001	0.000	0.000	0.000	0.000
64	A	151	LEU	0	0.008	-0.003	65.309	0.001	0.001	0.000	0.000	0.000	0.000
65	A	152	SER	0	-0.017	-0.026	67.629	0.001	0.001	0.000	0.000	0.000	0.000
66	A	153	GLN	0	-0.062	-0.029	68.662	0.000	0.000	0.000	0.000	0.000	0.000
67	A	154	VAL	0	-0.037	-0.016	66.829	0.000	0.000	0.000	0.000	0.000	0.000
68	A	155	SER	0	-0.042	-0.011	70.213	0.001	0.001	0.000	0.000	0.000	0.000
69	A	156	ASN	0	-0.073	-0.029	73.207	0.000	0.000	0.000	0.000	0.000	0.000
70	A	157	THR	0	0.011	-0.017	71.550	0.000	0.000	0.000	0.000	0.000	0.000
71	A	158	GLU	-1	-0.952	-0.963	74.481	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	159	ILE	0	-0.069	-0.030	74.220	0.000	0.000	0.000	0.000	0.000	0.000
73	A	160	LYS	1	0.853	0.926	66.115	0.023	0.023	0.000	0.000	0.000	0.000
74	A	161	SER	0	0.031	0.026	67.986	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	162	ASP	-1	-0.894	-0.944	63.698	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	163	MET	0	-0.037	-0.014	60.430	0.000	0.000	0.000	0.000	0.000	0.000
77	A	164	GLY	0	0.036	0.007	57.656	0.000	0.000	0.000	0.000	0.000	0.000
78	A	165	ILE	0	-0.018	-0.014	51.532	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	166	PHE	0	-0.028	-0.026	52.884	0.001	0.001	0.000	0.000	0.000	0.000
80	A	167	LEU	0	-0.006	-0.013	45.597	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	168	GLU	-1	-0.911	-0.965	47.101	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	169	LEU	0	-0.026	-0.014	47.592	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	170	ASN	0	-0.006	0.010	45.617	0.000	0.000	0.000	0.000	0.000	0.000
84	A	171	TYR	0	-0.003	-0.048	49.998	0.000	0.000	0.000	0.000	0.000	0.000
85	A	172	CYS	0	-0.012	0.009	53.779	0.000	0.000	0.000	0.000	0.000	0.000
86	A	173	TRP	0	-0.010	0.010	56.455	0.001	0.001	0.000	0.000	0.000	0.000
87	A	174	ILE	0	0.019	0.016	59.687	0.000	0.000	0.000	0.000	0.000	0.000
88	A	175	THR	0	-0.013	-0.010	63.204	0.000	0.000	0.000	0.000	0.000	0.000
89	A	176	SER	0	0.046	0.021	66.050	0.000	0.000	0.000	0.000	0.000	0.000
90	A	177	ASP	-1	-0.747	-0.911	69.687	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	178	ASN	0	-0.019	0.002	70.638	0.000	0.000	0.000	0.000	0.000	0.000
92	A	179	LYS	1	0.860	0.967	69.258	0.022	0.022	0.000	0.000	0.000	0.000
93	A	180	LEU	0	-0.001	-0.017	61.664	0.000	0.000	0.000	0.000	0.000	0.000
94	A	181	ILE	0	0.004	0.005	62.835	0.000	0.000	0.000	0.000	0.000	0.000
95	A	182	LEU	0	0.002	0.000	57.279	0.000	0.000	0.000	0.000	0.000	0.000
96	A	183	TRP	0	0.032	0.001	56.998	0.000	0.000	0.000	0.000	0.000	0.000
97	A	184	ASN	0	-0.002	-0.007	52.293	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	185	ILE	0	0.029	0.013	50.982	0.000	0.000	0.000	0.000	0.000	0.000
99	A	186	ASN	0	-0.092	-0.048	48.642	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	187	ASN	0	0.006	0.017	51.729	0.001	0.001	0.000	0.000	0.000	0.000
101	A	188	SER	0	-0.028	-0.013	55.172	0.001	0.001	0.000	0.000	0.000	0.000
102	A	189	SER	0	0.022	0.005	58.349	0.001	0.001	0.000	0.000	0.000	0.000
103	A	190	GLU	-1	-0.812	-0.851	55.430	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	191	TYR	0	-0.040	-0.049	58.694	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	192	HIS	0	-0.016	-0.009	57.914	0.002	0.002	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.018	0.005	62.293	0.000	0.000	0.000	0.000	0.000	0.000
107	A	194	ILE	0	-0.032	-0.019	61.734	0.000	0.000	0.000	0.000	0.000	0.000
108	A	195	ASP	-1	-0.857	-0.940	65.978	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	196	GLU	-1	-0.969	-0.969	66.878	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	197	ILE	0	-0.050	-0.033	66.139	0.000	0.000	0.000	0.000	0.000	0.000
111	A	198	GLU	-1	-0.906	-0.935	70.723	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	199	HIS	0	-0.004	-0.013	72.978	0.000	0.000	0.000	0.000	0.000	0.000
113	A	200	THR	0	-0.019	-0.024	71.670	0.000	0.000	0.000	0.000	0.000	0.000
114	A	201	ILE	0	-0.004	-0.011	65.644	0.000	0.000	0.000	0.000	0.000	0.000
115	A	202	LEU	0	-0.080	-0.037	67.615	0.000	0.000	0.000	0.000	0.000	0.000
116	A	203	LYS	1	0.833	0.900	61.132	0.024	0.024	0.000	0.000	0.000	0.000
117	A	204	VAL	0	0.053	0.045	59.635	0.000	0.000	0.000	0.000	0.000	0.000
118	A	205	LYS	1	0.855	0.919	52.426	0.032	0.032	0.000	0.000	0.000	0.000
119	A	206	LEU	0	0.054	0.047	51.653	0.001	0.001	0.000	0.000	0.000	0.000
120	A	207	VAL	0	-0.035	-0.012	52.658	0.000	0.000	0.000	0.000	0.000	0.000
121	A	208	LYS	1	0.906	0.950	46.286	0.042	0.042	0.000	0.000	0.000	0.000
122	A	209	PRO	0	0.007	0.010	50.159	0.002	0.002	0.000	0.000	0.000	0.000
123	A	210	SER	0	0.007	0.010	51.021	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	211	PRO	0	0.044	0.025	48.599	0.000	0.000	0.000	0.000	0.000	0.000
125	A	212	ASN	0	-0.077	-0.023	50.618	0.000	0.000	0.000	0.000	0.000	0.000
126	A	213	THR	0	-0.035	-0.026	53.628	0.001	0.001	0.000	0.000	0.000	0.000
127	A	214	PHE	0	0.030	0.004	54.959	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	215	VAL	0	0.017	0.008	55.653	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	216	SER	0	-0.022	-0.034	50.936	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	SER	0	-0.028	-0.008	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	218	VAL	0	-0.053	-0.006	49.629	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	219	GLU	-1	-0.855	-0.918	45.873	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	220	ASN	0	0.016	0.003	49.302	0.000	0.000	0.000	0.000	0.000	0.000
134	A	221	LEU	0	0.007	0.003	51.985	0.001	0.001	0.000	0.000	0.000	0.000
135	A	222	LEU	0	0.011	0.007	55.449	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	223	ILE	0	-0.037	-0.018	57.681	0.001	0.001	0.000	0.000	0.000	0.000
137	A	224	VAL	0	0.054	0.017	60.286	0.000	0.000	0.000	0.000	0.000	0.000
138	A	225	ALA	0	0.013	0.011	63.594	0.001	0.001	0.000	0.000	0.000	0.000
139	A	226	THR	0	0.021	0.017	66.046	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	LEU	0	-0.002	-0.007	69.630	0.000	0.000	0.000	0.000	0.000	0.000
141	A	228	PHE	0	0.005	0.009	72.574	0.001	0.001	0.000	0.000	0.000	0.000
142	A	229	ASP	-1	-0.813	-0.886	69.755	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	230	ILE	0	-0.022	-0.018	63.421	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	231	TYR	0	0.015	-0.006	65.344	0.001	0.001	0.000	0.000	0.000	0.000
145	A	232	ILE	0	0.014	0.007	59.332	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	233	LEU	0	0.021	0.035	60.474	0.000	0.000	0.000	0.000	0.000	0.000
147	A	234	THR	0	-0.005	-0.006	56.506	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	235	ILE	0	0.006	0.001	54.267	0.000	0.000	0.000	0.000	0.000	0.000
149	A	236	SER	0	-0.049	-0.020	52.269	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	237	PHE	0	0.038	0.014	49.731	0.000	0.000	0.000	0.000	0.000	0.000
151	A	238	ASN	0	-0.005	0.006	51.978	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	239	ASP	-1	-0.885	-0.941	49.765	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	240	ARG	1	0.884	0.931	50.804	0.040	0.040	0.000	0.000	0.000	0.000
154	A	241	THR	0	-0.004	0.002	53.116	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	242	HIS	0	-0.092	-0.045	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	243	GLU	-1	-0.891	-0.926	52.688	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	244	LEU	0	-0.037	-0.018	53.918	0.000	0.000	0.000	0.000	0.000	0.000
158	A	245	ASN	0	-0.016	-0.003	55.457	0.002	0.002	0.000	0.000	0.000	0.000
159	A	246	ILE	0	0.034	-0.008	57.139	0.000	0.000	0.000	0.000	0.000	0.000
160	A	247	PHE	0	0.010	0.013	58.100	0.001	0.001	0.000	0.000	0.000	0.000
161	A	248	ASN	0	0.020	0.000	61.281	0.000	0.000	0.000	0.000	0.000	0.000
162	A	249	THR	0	-0.034	-0.041	59.973	0.000	0.000	0.000	0.000	0.000	0.000
163	A	250	GLY	0	-0.023	-0.003	62.934	0.001	0.001	0.000	0.000	0.000	0.000
164	A	251	LEU	0	-0.077	-0.035	61.571	0.001	0.001	0.000	0.000	0.000	0.000
165	A	252	LYS	1	0.865	0.927	65.553	0.018	0.018	0.000	0.000	0.000	0.000
166	A	253	VAL	0	-0.041	-0.015	65.098	0.001	0.001	0.000	0.000	0.000	0.000
167	A	254	ASN	0	0.011	0.013	68.474	0.000	0.000	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.006	-0.021	67.483	0.000	0.000	0.000	0.000	0.000	0.000
169	A	256	THR	0	0.026	-0.004	70.941	0.000	0.000	0.000	0.000	0.000	0.000
170	A	257	GLY	0	-0.033	-0.006	74.428	0.000	0.000	0.000	0.000	0.000	0.000
171	A	258	PHE	0	-0.029	-0.009	68.070	0.000	0.000	0.000	0.000	0.000	0.000
172	A	259	ASN	0	0.015	-0.005	70.668	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	0.045	0.027	64.354	0.000	0.000	0.000	0.000	0.000	0.000
174	A	261	SER	0	0.014	0.011	65.198	0.000	0.000	0.000	0.000	0.000	0.000
175	A	262	ASN	0	-0.092	-0.056	59.877	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	263	ILE	0	0.074	0.031	57.996	0.001	0.001	0.000	0.000	0.000	0.000
177	A	264	ILE	0	-0.047	-0.008	52.380	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	265	SER	0	0.083	0.040	51.367	0.001	0.001	0.000	0.000	0.000	0.000
179	A	266	TYR	0	-0.033	0.019	46.834	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	267	GLU	-1	-0.881	-0.958	45.928	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	268	ARG	1	0.836	0.920	41.704	0.032	0.032	0.000	0.000	0.000	0.000
182	A	269	THR	0	-0.062	-0.059	46.703	0.000	0.000	0.000	0.000	0.000	0.000
183	A	270	GLY	0	0.061	0.031	50.124	0.001	0.001	0.000	0.000	0.000	0.000
184	A	271	GLN	0	-0.062	-0.019	51.939	0.000	0.000	0.000	0.000	0.000	0.000
185	A	272	ILE	0	0.044	0.023	54.301	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	273	PHE	0	0.003	-0.001	53.979	0.001	0.001	0.000	0.000	0.000	0.000
187	A	274	PHE	0	-0.015	-0.019	58.621	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	275	THR	0	0.036	0.009	61.409	0.001	0.001	0.000	0.000	0.000	0.000
189	A	276	GLY	0	0.046	0.026	64.068	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	277	ALA	0	-0.059	-0.037	67.656	0.000	0.000	0.000	0.000	0.000	0.000
191	A	278	THR	0	-0.004	-0.009	69.419	0.000	0.000	0.000	0.000	0.000	0.000
192	A	279	ASP	-1	-0.822	-0.892	69.058	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	280	GLY	0	0.039	0.030	68.991	0.000	0.000	0.000	0.000	0.000	0.000
194	A	281	VAL	0	-0.082	-0.066	64.361	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	282	ASN	0	-0.035	0.006	64.183	0.000	0.000	0.000	0.000	0.000	0.000
196	A	283	VAL	0	-0.025	-0.013	59.372	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	284	TRP	0	-0.031	-0.024	62.805	0.001	0.001	0.000	0.000	0.000	0.000
198	A	285	GLU	-1	-0.851	-0.923	57.826	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	286	LEU	0	-0.019	-0.003	60.567	0.001	0.001	0.000	0.000	0.000	0.000
200	A	287	GLN	0	0.004	0.009	59.804	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	288	TYR	0	0.007	-0.015	55.208	0.000	0.000	0.000	0.000	0.000	0.000
202	A	289	ASN	0	0.002	0.014	58.542	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	301	LYN	0	0.020	0.008	65.242	0.000	0.000	0.000	0.000	0.000	0.000
204	A	302	ILE	0	-0.019	-0.016	66.058	0.000	0.000	0.000	0.000	0.000	0.000
205	A	303	CYS	0	0.030	0.026	64.939	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	304	LEU	0	-0.004	-0.007	64.498	0.001	0.001	0.000	0.000	0.000	0.000
207	A	305	THR	0	-0.023	-0.011	64.502	0.000	0.000	0.000	0.000	0.000	0.000
208	A	306	LYN	0	-0.003	0.020	59.372	0.000	0.000	0.000	0.000	0.000	0.000
209	A	307	SER	0	-0.032	-0.029	62.887	0.000	0.000	0.000	0.000	0.000	0.000
210	A	308	ASN	0	0.015	0.001	64.576	0.001	0.001	0.000	0.000	0.000	0.000
211	A	309	LEU	0	-0.026	0.007	67.799	0.000	0.000	0.000	0.000	0.000	0.000
212	A	339	GLU	-1	-0.865	-0.927	65.883	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	340	GLU	-1	-0.933	-0.943	66.979	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	341	THR	0	0.063	0.029	67.466	0.000	0.000	0.000	0.000	0.000	0.000
215	A	342	ILE	0	-0.009	0.002	61.090	0.000	0.000	0.000	0.000	0.000	0.000
216	A	343	SER	0	-0.104	-0.053	61.780	0.000	0.000	0.000	0.000	0.000	0.000
217	A	344	GLN	0	0.042	0.010	53.543	0.000	0.000	0.000	0.000	0.000	0.000
218	A	345	LEU	0	-0.005	0.006	56.598	0.001	0.001	0.000	0.000	0.000	0.000
219	A	346	GLU	-1	-0.797	-0.892	49.240	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	347	VAL	0	0.011	-0.002	48.990	0.001	0.001	0.000	0.000	0.000	0.000
221	A	348	ASP	-1	-0.732	-0.820	44.836	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	349	GLN	0	0.112	0.026	44.445	0.002	0.002	0.000	0.000	0.000	0.000
223	A	350	SER	0	-0.081	-0.040	40.743	0.000	0.000	0.000	0.000	0.000	0.000
224	A	351	ARG	1	0.796	0.879	42.119	0.030	0.030	0.000	0.000	0.000	0.000
225	A	352	GLY	0	-0.001	0.007	44.883	0.002	0.002	0.000	0.000	0.000	0.000
226	A	353	VAL	0	-0.056	-0.037	48.121	0.002	0.002	0.000	0.000	0.000	0.000
227	A	354	LEU	0	0.024	0.022	50.278	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	355	HIS	0	-0.020	-0.032	50.234	0.001	0.001	0.000	0.000	0.000	0.000
229	A	356	THR	0	-0.009	0.001	54.596	0.000	0.000	0.000	0.000	0.000	0.000
230	A	357	LEU	0	0.059	0.032	57.503	0.001	0.001	0.000	0.000	0.000	0.000
231	A	358	SER	0	0.028	-0.004	59.308	0.000	0.000	0.000	0.000	0.000	0.000
232	A	359	THR	0	0.050	0.006	63.015	0.000	0.000	0.000	0.000	0.000	0.000
233	A	360	LYS	1	0.809	0.898	65.446	0.013	0.013	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.041	-0.010	61.315	0.000	0.000	0.000	0.000	0.000	0.000
235	A	362	ILE	0	-0.055	-0.020	61.088	0.000	0.000	0.000	0.000	0.000	0.000
236	A	363	VAL	0	0.031	0.015	54.861	0.000	0.000	0.000	0.000	0.000	0.000
237	A	364	ARG	1	0.854	0.920	58.286	0.015	0.015	0.000	0.000	0.000	0.000
238	A	365	SER	0	0.034	0.016	53.128	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	366	TYR	0	0.034	0.012	54.671	0.002	0.002	0.000	0.000	0.000	0.000
240	A	367	LEU	0	-0.017	-0.003	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	368	ILE	0	0.013	0.013	51.013	0.001	0.001	0.000	0.000	0.000	0.000
242	A	369	THR	0	-0.081	-0.049	51.408	0.000	0.000	0.000	0.000	0.000	0.000
243	A	370	SER	0	0.037	-0.002	53.013	0.000	0.000	0.000	0.000	0.000	0.000
244	A	371	ASN	0	-0.056	-0.024	54.547	0.000	0.000	0.000	0.000	0.000	0.000
245	A	372	GLY	0	0.091	0.041	56.878	0.001	0.001	0.000	0.000	0.000	0.000
246	A	373	LEU	0	-0.031	0.008	56.110	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	374	VAL	0	-0.044	-0.020	55.300	0.001	0.001	0.000	0.000	0.000	0.000
248	A	375	GLY	0	-0.002	0.017	56.200	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	376	PRO	0	-0.013	0.002	58.156	0.001	0.001	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.040	-0.028	54.063	0.001	0.001	0.000	0.000	0.000	0.000
251	A	378	LEU	0	0.003	-0.016	57.509	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	379	ILE	0	-0.031	0.001	53.324	0.000	0.000	0.000	0.000	0.000	0.000
253	A	380	ASP	-1	-0.775	-0.884	57.989	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	381	ALA	0	0.074	0.012	59.909	0.000	0.000	0.000	0.000	0.000	0.000
255	A	382	ALA	0	-0.043	-0.022	61.342	0.000	0.000	0.000	0.000	0.000	0.000
256	A	383	HIS	0	-0.110	-0.056	54.301	0.001	0.001	0.000	0.000	0.000	0.000
257	A	384	ILE	0	0.091	0.047	56.035	0.000	0.000	0.000	0.000	0.000	0.000
258	A	385	ARG	1	0.893	0.945	57.319	0.013	0.013	0.000	0.000	0.000	0.000
259	A	386	ARG	1	0.905	0.964	58.614	0.011	0.011	0.000	0.000	0.000	0.000
260	A	387	GLY	0	0.041	0.024	54.745	0.000	0.000	0.000	0.000	0.000	0.000
261	A	388	MET	0	-0.001	0.000	54.103	0.000	0.000	0.000	0.000	0.000	0.000
262	A	389	ASN	0	-0.039	-0.038	55.371	0.000	0.000	0.000	0.000	0.000	0.000
263	A	390	ALA	0	-0.037	-0.010	53.896	0.001	0.001	0.000	0.000	0.000	0.000
264	A	391	LEU	0	0.023	0.024	49.120	0.000	0.000	0.000	0.000	0.000	0.000
265	A	392	GLY	0	-0.006	0.017	51.806	0.000	0.000	0.000	0.000	0.000	0.000
266	A	393	VAL	0	-0.016	0.000	52.232	0.000	0.000	0.000	0.000	0.000	0.000
267	A	394	LYS	1	0.933	0.960	55.250	0.011	0.011	0.000	0.000	0.000	0.000
268	A	395	ASN	0	-0.007	-0.020	59.024	0.000	0.000	0.000	0.000	0.000	0.000
269	A	396	SER	0	0.025	0.015	57.794	0.000	0.000	0.000	0.000	0.000	0.000
270	A	397	PRO	0	0.013	0.004	59.949	0.000	0.000	0.000	0.000	0.000	0.000
271	A	398	LEU	0	0.005	0.009	56.930	0.000	0.000	0.000	0.000	0.000	0.000
272	A	399	LEU	0	0.044	0.007	55.752	0.000	0.000	0.000	0.000	0.000	0.000
273	A	400	SER	0	-0.055	-0.005	60.325	0.001	0.001	0.000	0.000	0.000	0.000
274	A	401	ASN	0	0.010	-0.024	63.974	0.000	0.000	0.000	0.000	0.000	0.000
275	A	402	ARG	1	0.924	0.961	66.035	0.013	0.013	0.000	0.000	0.000	0.000
276	A	403	ALA	0	0.026	0.022	63.839	0.000	0.000	0.000	0.000	0.000	0.000
277	A	404	PHE	0	-0.036	0.003	58.145	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	405	LYS	1	1.001	0.992	61.400	0.020	0.020	0.000	0.000	0.000	0.000
279	A	406	ILE	0	-0.022	-0.011	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	407	ALA	0	-0.053	-0.015	56.729	0.000	0.000	0.000	0.000	0.000	0.000
281	A	408	LYS	1	0.885	0.924	52.774	0.031	0.031	0.000	0.000	0.000	0.000
282	A	409	ILE	0	-0.059	-0.016	52.591	0.000	0.000	0.000	0.000	0.000	0.000
283	A	410	VAL	0	0.036	0.019	46.953	0.000	0.000	0.000	0.000	0.000	0.000
284	A	411	SER	0	-0.037	-0.029	46.926	0.000	0.000	0.000	0.000	0.000	0.000
285	A	412	ILE	0	-0.017	-0.007	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	413	SER	0	0.081	0.039	39.211	0.003	0.003	0.000	0.000	0.000	0.000
287	A	414	MET	0	0.018	-0.006	38.484	0.000	0.000	0.000	0.000	0.000	0.000
288	A	415	CYS	0	-0.054	-0.032	35.287	0.000	0.000	0.000	0.000	0.000	0.000
289	A	416	GLU	-1	-0.835	-0.882	34.847	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	417	ASN	0	-0.013	-0.036	36.514	0.002	0.002	0.000	0.000	0.000	0.000
291	A	418	ASN	0	0.004	0.006	37.027	0.001	0.001	0.000	0.000	0.000	0.000
292	A	419	ASP	-1	-0.869	-0.924	38.907	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	420	LEU	0	-0.071	-0.045	41.566	0.002	0.002	0.000	0.000	0.000	0.000
294	A	421	PHE	0	0.003	-0.007	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	422	LEU	0	-0.013	-0.008	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	423	ALA	0	0.017	0.020	46.850	0.001	0.001	0.000	0.000	0.000	0.000
297	A	424	VAL	0	-0.039	-0.031	48.796	0.000	0.000	0.000	0.000	0.000	0.000
298	A	425	ILE	0	0.048	0.036	50.180	0.000	0.000	0.000	0.000	0.000	0.000
299	A	426	THR	0	0.016	0.006	53.544	0.001	0.001	0.000	0.000	0.000	0.000
300	A	427	THR	0	0.047	0.013	56.836	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	428	THR	0	-0.070	-0.037	58.535	0.000	0.000	0.000	0.000	0.000	0.000
302	A	429	GLY	0	0.069	0.038	54.837	0.000	0.000	0.000	0.000	0.000	0.000
303	A	430	VAL	0	-0.067	-0.029	53.003	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	431	ARG	1	0.865	0.907	44.614	0.037	0.037	0.000	0.000	0.000	0.000
305	A	432	LEU	0	-0.048	-0.030	50.158	0.001	0.001	0.000	0.000	0.000	0.000
306	A	433	TYR	0	0.090	0.051	44.056	0.000	0.000	0.000	0.000	0.000	0.000
307	A	434	PHE	0	0.000	-0.004	48.052	0.002	0.002	0.000	0.000	0.000	0.000
308	A	435	LYS	1	0.941	0.969	44.151	0.016	0.016	0.000	0.000	0.000	0.000
309	A	436	GLY	0	-0.002	-0.016	45.969	0.001	0.001	0.000	0.000	0.000	0.000
310	A	437	SER	0	0.009	0.010	45.846	0.000	0.000	0.000	0.000	0.000	0.000
311	A	438	ILE	0	0.014	0.007	45.410	0.001	0.001	0.000	0.000	0.000	0.000
312	A	439	SER	0	0.004	0.008	46.331	0.000	0.000	0.000	0.000	0.000	0.000
313	A	440	ARG	1	1.008	0.994	48.301	0.006	0.006	0.000	0.000	0.000	0.000
314	A	441	ARG	1	0.984	0.990	49.598	0.008	0.008	0.000	0.000	0.000	0.000
315	A	442	SER	0	-0.062	-0.026	51.718	0.001	0.001	0.000	0.000	0.000	0.000
316	A	443	ILE	0	0.080	0.038	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	444	GLY	0	0.009	0.023	50.919	0.001	0.001	0.000	0.000	0.000	0.000
318	A	445	SER	0	-0.023	-0.025	52.298	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	446	LEU	0	0.069	0.040	49.692	0.000	0.000	0.000	0.000	0.000	0.000
320	A	447	LYS	1	0.868	0.929	49.777	0.013	0.013	0.000	0.000	0.000	0.000
321	A	448	LEU	0	-0.032	-0.005	49.692	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	449	ASP	-1	-0.836	-0.918	44.149	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	450	SER	0	-0.001	-0.006	45.301	0.000	0.000	0.000	0.000	0.000	0.000
324	A	451	VAL	0	0.003	-0.011	47.682	0.000	0.000	0.000	0.000	0.000	0.000
325	A	452	LYS	1	0.797	0.911	42.374	0.037	0.037	0.000	0.000	0.000	0.000
326	A	453	PHE	0	-0.015	-0.011	48.988	0.001	0.001	0.000	0.000	0.000	0.000
327	A	454	PRO	0	0.042	0.033	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	455	PRO	0	0.055	0.056	49.662	0.001	0.001	0.000	0.000	0.000	0.000
329	A	456	THR	0	-0.042	-0.012	51.540	0.001	0.001	0.000	0.000	0.000	0.000
330	A	457	SER	0	0.052	0.041	51.344	0.000	0.000	0.000	0.000	0.000	0.000
331	A	481	GLY	0	0.049	0.028	48.642	0.000	0.000	0.000	0.000	0.000	0.000
332	A	482	PRO	0	-0.014	-0.009	48.031	0.002	0.002	0.000	0.000	0.000	0.000
333	A	483	LEU	0	0.056	0.028	50.382	0.000	0.000	0.000	0.000	0.000	0.000
334	A	484	SER	0	-0.044	-0.022	51.885	0.000	0.000	0.000	0.000	0.000	0.000
335	A	485	THR	0	0.024	0.010	53.830	0.000	0.000	0.000	0.000	0.000	0.000
336	A	486	GLN	0	0.049	0.010	48.436	0.001	0.001	0.000	0.000	0.000	0.000
337	A	487	LYS	1	0.819	0.928	53.991	0.015	0.015	0.000	0.000	0.000	0.000
338	A	488	ALA	0	-0.010	-0.035	56.192	0.001	0.001	0.000	0.000	0.000	0.000
339	A	489	SER	0	-0.020	-0.010	55.206	0.001	0.001	0.000	0.000	0.000	0.000
340	A	490	SER	0	0.031	-0.007	57.598	0.000	0.000	0.000	0.000	0.000	0.000
341	A	491	THR	0	0.023	0.002	54.273	0.000	0.000	0.000	0.000	0.000	0.000
342	A	492	TYR	0	0.032	0.020	49.896	0.000	0.000	0.000	0.000	0.000	0.000
343	A	493	ILE	0	-0.083	0.011	57.018	0.000	0.000	0.000	0.000	0.000	0.000
344	A	494	ASN	0	-0.021	-0.040	60.703	0.001	0.001	0.000	0.000	0.000	0.000
345	A	495	THR	0	0.012	0.001	55.179	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	496	THR	0	0.021	-0.002	58.111	0.001	0.001	0.000	0.000	0.000	0.000
347	A	497	CYS	0	0.005	-0.004	56.954	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	498	ALA	0	0.068	0.047	56.079	0.000	0.000	0.000	0.000	0.000	0.000
349	A	499	SER	0	-0.025	-0.008	52.877	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	500	THR	0	-0.005	0.003	48.414	0.002	0.002	0.000	0.000	0.000	0.000
351	A	501	ILE	0	-0.026	-0.016	44.409	0.000	0.000	0.000	0.000	0.000	0.000
352	A	502	ILE	0	0.035	0.030	42.008	0.001	0.001	0.000	0.000	0.000	0.000
353	A	503	SER	0	-0.081	-0.025	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	504	PRO	0	0.042	0.016	35.622	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	505	GLY	0	0.057	-0.003	38.746	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	506	ILE	0	-0.037	-0.004	39.383	0.002	0.002	0.000	0.000	0.000	0.000
357	A	507	TYR	0	-0.040	-0.029	42.970	0.002	0.002	0.000	0.000	0.000	0.000
358	A	508	PHE	0	0.081	0.038	45.006	0.000	0.000	0.000	0.000	0.000	0.000
359	A	509	THR	0	-0.016	-0.018	49.312	0.001	0.001	0.000	0.000	0.000	0.000
360	A	510	CYS	0	0.043	0.038	52.525	0.000	0.000	0.000	0.000	0.000	0.000
361	A	511	VAL	0	-0.032	-0.025	55.657	0.002	0.002	0.000	0.000	0.000	0.000
362	A	512	ARG	1	0.900	0.965	58.238	0.023	0.023	0.000	0.000	0.000	0.000
363	A	513	LYS	1	0.838	0.937	59.532	0.026	0.026	0.000	0.000	0.000	0.000
364	A	514	ARG	1	0.891	0.938	63.850	0.020	0.020	0.000	0.000	0.000	0.000
365	A	515	ALA	0	0.050	0.040	66.703	0.001	0.001	0.000	0.000	0.000	0.000
366	A	535	GLU	-1	-0.927	-0.980	61.857	-0.026	-0.026	0.000	0.000	0.000	0.000
367	A	536	HIS	0	-0.018	-0.017	60.122	0.001	0.001	0.000	0.000	0.000	0.000
368	A	537	LYS	1	0.899	0.963	56.775	0.029	0.029	0.000	0.000	0.000	0.000
369	A	538	LEU	0	0.030	0.028	51.495	0.000	0.000	0.000	0.000	0.000	0.000
370	A	539	TYR	0	-0.069	-0.068	50.844	0.000	0.000	0.000	0.000	0.000	0.000
371	A	540	VAL	0	0.016	0.014	45.131	0.000	0.000	0.000	0.000	0.000	0.000
372	A	541	SER	0	-0.017	-0.029	45.234	0.001	0.001	0.000	0.000	0.000	0.000
373	A	542	ALA	0	0.026	0.009	40.209	0.000	0.000	0.000	0.000	0.000	0.000
374	A	543	PRO	0	-0.022	-0.010	37.715	0.000	0.000	0.000	0.000	0.000	0.000
375	A	544	ASP	-1	-0.786	-0.877	34.803	-0.076	-0.076	0.000	0.000	0.000	0.000
376	A	545	TYR	0	0.047	-0.010	32.407	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	546	GLY	0	0.032	0.019	30.201	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	547	ILE	0	-0.010	-0.011	30.456	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	548	LEU	0	-0.049	-0.007	32.412	0.002	0.002	0.000	0.000	0.000	0.000
380	A	549	LYS	1	0.812	0.880	24.903	0.130	0.130	0.000	0.000	0.000	0.000
381	A	550	ASN	0	-0.095	-0.031	27.476	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	551	TYR	0	-0.080	-0.058	28.614	0.003	0.003	0.000	0.000	0.000	0.000
383	A	552	GLY	0	-0.019	0.011	31.202	0.006	0.006	0.000	0.000	0.000	0.000
384	A	553	LYS	1	0.787	0.889	32.320	0.046	0.046	0.000	0.000	0.000	0.000
385	A	554	TYR	0	-0.006	-0.039	35.661	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	555	VAL	0	0.023	0.005	38.116	0.003	0.003	0.000	0.000	0.000	0.000
387	A	556	GLU	-1	-0.745	-0.806	39.435	-0.043	-0.043	0.000	0.000	0.000	0.000
388	A	557	ASN	0	0.019	0.018	38.555	0.005	0.005	0.000	0.000	0.000	0.000
389	A	558	THR	0	-0.048	-0.024	42.729	0.000	0.000	0.000	0.000	0.000	0.000
390	A	559	ALA	0	0.034	0.018	46.345	0.001	0.001	0.000	0.000	0.000	0.000
391	A	560	LEU	0	-0.012	0.002	48.470	0.000	0.000	0.000	0.000	0.000	0.000
392	A	561	LEU	0	-0.041	-0.029	47.527	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	562	ASP	-1	-0.827	-0.924	51.351	-0.043	-0.043	0.000	0.000	0.000	0.000
394	A	563	THR	0	-0.058	-0.029	53.918	0.001	0.001	0.000	0.000	0.000	0.000
395	A	564	THR	0	0.015	0.009	55.917	0.000	0.000	0.000	0.000	0.000	0.000
396	A	565	ASP	-1	-0.899	-0.931	59.475	-0.029	-0.029	0.000	0.000	0.000	0.000
397	A	566	GLU	-1	-0.937	-0.985	59.671	-0.025	-0.025	0.000	0.000	0.000	0.000
398	A	567	ILE	0	0.007	-0.011	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	568	LYS	1	0.808	0.903	58.333	0.028	0.028	0.000	0.000	0.000	0.000
400	A	569	GLU	-1	-0.913	-0.967	53.854	-0.033	-0.033	0.000	0.000	0.000	0.000
401	A	570	ILE	0	-0.028	-0.013	49.287	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	571	VAL	0	0.016	0.009	48.576	0.001	0.001	0.000	0.000	0.000	0.000
403	A	572	PRO	0	-0.022	-0.006	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	573	LEU	0	0.023	0.004	45.171	0.001	0.001	0.000	0.000	0.000	0.000
405	A	574	THR	0	-0.007	0.005	40.139	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	575	ARG	1	0.900	0.946	37.486	0.069	0.069	0.000	0.000	0.000	0.000
407	A	576	SER	0	-0.007	-0.015	37.907	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	577	PHE	0	0.007	0.004	33.838	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	578	ASN	0	-0.061	-0.018	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	579	TYR	0	-0.029	-0.016	23.051	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	580	THR	0	-0.003	0.000	26.785	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	581	SER	0	0.002	-0.009	29.521	0.003	0.003	0.000	0.000	0.000	0.000
413	A	582	THR	0	-0.034	-0.021	29.457	0.005	0.005	0.000	0.000	0.000	0.000
414	A	583	PRO	0	0.034	0.013	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	584	GLN	0	0.000	0.002	27.869	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	585	GLY	0	0.065	0.038	27.544	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	586	TYR	0	-0.055	-0.008	28.383	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	587	ALA	0	0.023	-0.008	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	588	ASN	0	-0.067	-0.037	24.970	0.000	0.000	0.000	0.000	0.000	0.000
420	A	589	VAL	0	0.052	0.014	28.872	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	590	PHE	0	-0.040	-0.019	26.869	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	591	ALA	0	-0.006	0.006	24.710	-0.012	-0.012	0.000	0.000	0.000	0.000
423	A	592	SER	0	-0.021	-0.023	25.960	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	593	GLN	0	-0.046	-0.031	27.259	0.007	0.007	0.000	0.000	0.000	0.000
425	A	594	TYR	0	-0.026	-0.013	24.758	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	595	SER	0	0.008	0.009	27.526	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	596	ALA	0	-0.034	-0.007	29.485	0.006	0.006	0.000	0.000	0.000	0.000
428	A	597	GLU	-1	-0.833	-0.916	32.629	-0.074	-0.074	0.000	0.000	0.000	0.000
429	A	598	PRO	0	0.003	-0.013	35.861	0.003	0.003	0.000	0.000	0.000	0.000
430	A	599	LEU	0	0.025	0.029	37.510	0.004	0.004	0.000	0.000	0.000	0.000
431	A	600	LYS	1	0.907	0.947	39.798	0.072	0.072	0.000	0.000	0.000	0.000
432	A	601	VAL	0	-0.030	-0.014	43.475	0.001	0.001	0.000	0.000	0.000	0.000
433	A	602	ALA	0	0.026	0.028	46.356	0.000	0.000	0.000	0.000	0.000	0.000
434	A	603	VAL	0	0.001	-0.011	49.931	0.001	0.001	0.000	0.000	0.000	0.000
435	A	604	LEU	0	0.016	0.031	52.862	0.000	0.000	0.000	0.000	0.000	0.000
436	A	605	THR	0	0.048	0.013	56.143	0.001	0.001	0.000	0.000	0.000	0.000
437	A	606	SER	0	0.003	-0.010	59.281	0.000	0.000	0.000	0.000	0.000	0.000
438	A	607	ASN	0	-0.058	-0.030	61.723	0.001	0.001	0.000	0.000	0.000	0.000
439	A	608	ALA	0	0.019	0.006	58.084	0.000	0.000	0.000	0.000	0.000	0.000
440	A	609	LEU	0	0.001	0.007	52.341	0.000	0.000	0.000	0.000	0.000	0.000
441	A	610	GLU	-1	-0.812	-0.868	53.037	-0.040	-0.040	0.000	0.000	0.000	0.000
442	A	611	ILE	0	0.003	0.002	46.809	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	612	TYR	0	-0.002	-0.031	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	613	CYS	0	-0.037	-0.014	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	614	TYR	0	0.020	0.001	35.374	0.000	0.000	0.000	0.000	0.000	0.000
446	A	615	ARG	1	0.817	0.918	38.748	0.069	0.069	0.000	0.000	0.000	0.000
447	A	616	THR	0	-0.006	-0.018	33.205	0.001	0.001	0.000	0.000	0.000	0.000
448	A	617	PRO	0	0.017	-0.010	30.398	0.002	0.002	0.000	0.000	0.000	0.000
449	A	618	ASP	-1	-0.756	-0.874	31.220	-0.110	-0.110	0.000	0.000	0.000	0.000
450	A	619	GLU	-1	-0.790	-0.893	32.634	-0.079	-0.079	0.000	0.000	0.000	0.000
451	A	620	VAL	0	-0.035	0.001	34.805	0.004	0.004	0.000	0.000	0.000	0.000
452	A	621	PHE	0	-0.037	-0.034	29.697	0.002	0.002	0.000	0.000	0.000	0.000
453	A	622	GLU	-1	-0.816	-0.890	34.198	-0.091	-0.091	0.000	0.000	0.000	0.000
454	A	623	SER	0	-0.034	-0.027	36.528	0.005	0.005	0.000	0.000	0.000	0.000
455	A	624	LEU	0	-0.081	-0.034	36.079	0.005	0.005	0.000	0.000	0.000	0.000
456	A	625	ILE	0	-0.014	0.000	34.348	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	626	GLU	-1	-0.845	-0.911	36.471	-0.075	-0.075	0.000	0.000	0.000	0.000
458	A	627	ASN	0	-0.043	-0.035	37.061	0.000	0.000	0.000	0.000	0.000	0.000
459	A	628	PRO	0	0.064	0.045	32.274	0.003	0.003	0.000	0.000	0.000	0.000
460	A	629	LEU	0	-0.010	-0.010	33.307	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	630	PRO	0	0.024	0.010	34.188	0.000	0.000	0.000	0.000	0.000	0.000
462	A	631	PHE	0	0.045	0.035	28.916	0.000	0.000	0.000	0.000	0.000	0.000
463	A	632	ILE	0	-0.030	-0.021	28.719	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	633	HIS	0	-0.040	0.004	30.372	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	634	SER	0	0.025	0.016	32.573	0.003	0.003	0.000	0.000	0.000	0.000
466	A	635	TYR	0	-0.036	-0.038	29.313	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	636	GLY	0	0.045	0.039	26.716	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	637	LEU	0	-0.003	-0.018	24.629	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	638	SER	0	0.044	0.004	20.527	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	639	GLU	-1	-0.682	-0.788	22.719	-0.173	-0.173	0.000	0.000	0.000	0.000
471	A	640	ALA	0	-0.016	0.013	25.178	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	641	CYS	0	-0.053	-0.024	22.700	0.000	0.000	0.000	0.000	0.000	0.000
473	A	642	SER	0	-0.014	-0.018	21.785	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	643	THR	0	-0.014	-0.008	23.684	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	644	ALA	0	-0.026	0.005	26.657	0.004	0.004	0.000	0.000	0.000	0.000
476	A	645	LEU	0	0.007	0.009	21.197	0.001	0.001	0.000	0.000	0.000	0.000
477	A	646	TYR	0	0.017	-0.004	25.376	0.002	0.002	0.000	0.000	0.000	0.000
478	A	647	LEU	0	-0.008	-0.012	27.165	0.004	0.004	0.000	0.000	0.000	0.000
479	A	648	ALA	0	-0.039	-0.008	27.466	0.007	0.007	0.000	0.000	0.000	0.000
480	A	649	CYS	0	-0.084	-0.041	25.923	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	650	LYS	1	0.835	0.940	28.682	0.118	0.118	0.000	0.000	0.000	0.000
482	A	651	PHE	0	0.025	0.011	31.494	0.004	0.004	0.000	0.000	0.000	0.000
483	A	652	ASN	0	-0.021	-0.020	34.380	0.002	0.002	0.000	0.000	0.000	0.000
484	A	653	LYS	1	0.837	0.906	35.049	0.100	0.100	0.000	0.000	0.000	0.000
485	A	654	SER	0	0.049	0.023	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	655	GLU	-1	-0.819	-0.938	36.286	-0.114	-0.114	0.000	0.000	0.000	0.000
487	A	656	HIS	0	-0.064	-0.010	36.752	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	657	ILE	0	0.032	0.025	34.787	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	658	LYS	1	0.890	0.955	31.938	0.131	0.131	0.000	0.000	0.000	0.000
490	A	659	SER	0	-0.030	-0.040	31.917	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	660	SER	0	0.028	0.011	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	661	ALA	0	-0.021	-0.004	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	662	LEU	0	0.008	0.001	26.678	-0.011	-0.011	0.000	0.000	0.000	0.000
494	A	663	ALA	0	-0.008	0.002	27.848	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	664	PHE	0	0.025	0.007	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	665	PHE	0	0.001	0.002	20.550	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	666	SER	0	-0.059	-0.042	24.009	-0.020	-0.020	0.000	0.000	0.000	0.000
498	A	667	ALA	0	-0.035	-0.026	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	668	GLY	0	-0.041	0.004	27.250	0.008	0.008	0.000	0.000	0.000	0.000
500	A	669	ILE	0	-0.001	-0.014	28.297	0.002	0.002	0.000	0.000	0.000	0.000
501	A	670	PRO	0	0.039	0.009	31.542	0.006	0.006	0.000	0.000	0.000	0.000
502	A	671	GLY	0	0.009	0.014	32.284	0.004	0.004	0.000	0.000	0.000	0.000
503	A	672	VAL	0	-0.056	-0.025	32.934	0.005	0.005	0.000	0.000	0.000	0.000
504	A	673	VAL	0	-0.009	-0.008	28.051	0.001	0.001	0.000	0.000	0.000	0.000
505	A	674	GLU	-1	-0.818	-0.890	25.943	-0.071	-0.071	0.000	0.000	0.000	0.000
506	A	675	ILE	0	-0.010	-0.006	21.475	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	676	LYS	1	0.844	0.896	20.214	0.060	0.060	0.000	0.000	0.000	0.000
508	A	677	PRO	0	-0.003	0.022	15.957	0.003	0.003	0.000	0.000	0.000	0.000
509	A	678	LYS	1	0.919	0.957	17.891	0.099	0.099	0.000	0.000	0.000	0.000
510	A	679	SER	0	0.042	0.026	17.283	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	704	VAL	0	-0.040	-0.033	14.939	0.005	0.005	0.000	0.000	0.000	0.000
512	A	705	LEU	0	0.019	0.016	10.689	0.027	0.027	0.000	0.000	0.000	0.000
513	A	706	SER	0	-0.044	-0.057	15.111	0.039	0.039	0.000	0.000	0.000	0.000
514	A	707	PRO	0	0.005	-0.014	17.588	-0.032	-0.032	0.000	0.000	0.000	0.000
515	A	708	ARG	1	0.951	0.980	18.690	0.220	0.220	0.000	0.000	0.000	0.000
516	A	709	PHE	0	0.003	0.021	10.922	-0.007	-0.007	0.000	0.000	0.000	0.000
517	A	710	TYR	0	0.009	-0.006	13.607	-0.019	-0.019	0.000	0.000	0.000	0.000
518	A	711	GLY	0	0.034	0.024	17.099	0.008	0.008	0.000	0.000	0.000	0.000
519	A	712	SER	0	0.008	-0.016	16.981	0.014	0.014	0.000	0.000	0.000	0.000
520	A	713	ALA	0	0.017	0.009	14.294	0.000	0.000	0.000	0.000	0.000	0.000
521	A	714	LEU	0	-0.015	0.009	16.068	0.010	0.010	0.000	0.000	0.000	0.000
522	A	715	LEU	0	0.017	0.012	19.107	0.017	0.017	0.000	0.000	0.000	0.000
523	A	716	ILE	0	-0.021	-0.010	15.946	0.013	0.013	0.000	0.000	0.000	0.000
524	A	717	THR	0	-0.003	-0.025	16.627	0.007	0.007	0.000	0.000	0.000	0.000
525	A	718	ARG	1	0.720	0.815	18.386	0.200	0.200	0.000	0.000	0.000	0.000
526	A	719	LEU	0	-0.035	0.005	21.599	0.018	0.018	0.000	0.000	0.000	0.000
527	A	720	PHE	0	-0.005	-0.013	19.386	0.012	0.012	0.000	0.000	0.000	0.000
528	A	721	SER	0	-0.015	-0.027	20.966	0.006	0.006	0.000	0.000	0.000	0.000
529	A	722	GLN	0	-0.046	-0.024	22.191	0.011	0.011	0.000	0.000	0.000	0.000
530	A	723	ILE	0	0.061	0.039	22.124	0.005	0.005	0.000	0.000	0.000	0.000
531	A	724	TRP	0	-0.041	-0.007	13.208	-0.008	-0.008	0.000	0.000	0.000	0.000
532	A	725	GLU	-1	-0.831	-0.940	17.203	-0.156	-0.156	0.000	0.000	0.000	0.000
533	A	726	GLU	-1	-0.931	-0.946	20.777	-0.092	-0.092	0.000	0.000	0.000	0.000
534	A	727	ARG	1	0.799	0.883	23.022	0.049	0.049	0.000	0.000	0.000	0.000
535	A	728	VAL	0	0.015	0.033	22.391	0.000	0.000	0.000	0.000	0.000	0.000
536	A	729	PHE	0	0.006	0.000	24.439	0.001	0.001	0.000	0.000	0.000	0.000
537	A	730	VAL	0	-0.006	0.005	28.285	0.011	0.011	0.000	0.000	0.000	0.000
538	A	744	GLY	0	0.020	0.007	33.057	0.002	0.002	0.000	0.000	0.000	0.000
539	A	745	ILE	0	-0.038	-0.021	27.965	0.000	0.000	0.000	0.000	0.000	0.000
540	A	746	SER	0	-0.035	-0.033	26.871	0.002	0.002	0.000	0.000	0.000	0.000
541	A	747	ILE	0	0.010	0.021	26.351	0.001	0.001	0.000	0.000	0.000	0.000
542	A	748	THR	0	0.017	-0.005	30.181	0.000	0.000	0.000	0.000	0.000	0.000
543	A	749	ARG	1	0.896	0.932	31.651	0.098	0.098	0.000	0.000	0.000	0.000
544	A	750	PRO	0	0.064	0.028	32.634	-0.007	-0.007	0.000	0.000	0.000	0.000
545	A	751	GLN	0	0.027	0.037	29.763	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	752	VAL	0	0.010	0.014	27.794	-0.012	-0.012	0.000	0.000	0.000	0.000
547	A	753	GLU	-1	-0.806	-0.900	28.198	-0.125	-0.125	0.000	0.000	0.000	0.000
548	A	754	TYR	0	-0.015	0.007	28.211	-0.009	-0.009	0.000	0.000	0.000	0.000
549	A	755	TYR	0	0.015	-0.004	24.551	-0.010	-0.010	0.000	0.000	0.000	0.000
550	A	756	LEU	0	0.028	0.019	25.023	-0.020	-0.020	0.000	0.000	0.000	0.000
551	A	757	SER	0	0.041	0.033	25.958	-0.012	-0.012	0.000	0.000	0.000	0.000
552	A	758	SER	0	-0.048	-0.030	25.537	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	759	ILE	0	-0.007	-0.005	18.920	-0.010	-0.010	0.000	0.000	0.000	0.000
554	A	760	SER	0	-0.014	-0.023	22.477	-0.027	-0.027	0.000	0.000	0.000	0.000
555	A	761	VAL	0	0.009	0.019	24.992	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	762	LEU	0	-0.017	-0.016	21.096	-0.008	-0.008	0.000	0.000	0.000	0.000
557	A	763	ALA	0	-0.012	-0.008	20.631	-0.018	-0.018	0.000	0.000	0.000	0.000
558	A	764	ASP	-1	-0.870	-0.943	21.666	-0.248	-0.248	0.000	0.000	0.000	0.000
559	A	765	PHE	0	-0.011	-0.006	22.435	0.004	0.004	0.000	0.000	0.000	0.000
560	A	766	PHE	0	-0.010	-0.035	18.856	0.001	0.001	0.000	0.000	0.000	0.000
561	A	767	ASN	0	-0.028	-0.018	19.905	-0.053	-0.053	0.000	0.000	0.000	0.000
562	A	768	ILE	0	-0.022	0.006	21.644	0.009	0.009	0.000	0.000	0.000	0.000
563	A	769	HIS	1	0.848	0.923	22.946	0.218	0.218	0.000	0.000	0.000	0.000
564	A	770	ARG	1	0.992	1.002	13.354	0.626	0.626	0.000	0.000	0.000	0.000
565	A	771	PRO	0	-0.017	-0.020	18.979	-0.016	-0.016	0.000	0.000	0.000	0.000
566	A	772	SER	0	-0.027	0.000	20.830	0.019	0.019	0.000	0.000	0.000	0.000
567	A	773	PHE	0	-0.033	-0.035	17.444	0.016	0.016	0.000	0.000	0.000	0.000
568	A	774	VAL	0	-0.013	0.015	13.153	-0.043	-0.043	0.000	0.000	0.000	0.000
569	A	775	SER	0	-0.031	-0.009	14.673	0.082	0.082	0.000	0.000	0.000	0.000
570	A	786	THR	0	0.000	-0.021	12.475	0.002	0.002	0.000	0.000	0.000	0.000
571	A	787	ALA	0	0.004	-0.020	12.724	-0.022	-0.022	0.000	0.000	0.000	0.000
572	A	788	SER	0	0.042	0.015	14.035	-0.056	-0.056	0.000	0.000	0.000	0.000
573	A	789	ASP	-1	-0.818	-0.894	11.464	-0.075	-0.075	0.000	0.000	0.000	0.000
574	A	790	ALA	0	-0.002	0.009	9.278	-0.098	-0.098	0.000	0.000	0.000	0.000
575	A	791	GLU	-1	-0.775	-0.867	9.928	-0.496	-0.496	0.000	0.000	0.000	0.000
576	A	792	SER	0	-0.011	0.005	11.941	-0.124	-0.124	0.000	0.000	0.000	0.000
577	A	793	ILE	0	-0.005	-0.007	5.338	-0.150	-0.150	0.000	0.000	0.000	0.000
578	A	794	ALA	0	0.011	0.011	8.503	-0.323	-0.323	0.000	0.000	0.000	0.000
579	A	795	MET	0	0.015	0.010	9.424	-0.061	-0.061	0.000	0.000	0.000	0.000
580	A	796	ASN	0	0.022	0.019	8.971	0.227	0.227	0.000	0.000	0.000	0.000
581	A	797	ALA	0	-0.025	-0.010	7.264	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	798	LEU	0	0.011	0.012	9.204	0.103	0.103	0.000	0.000	0.000	0.000
583	A	799	ILE	0	0.000	-0.001	12.034	0.090	0.090	0.000	0.000	0.000	0.000
584	A	800	LEU	0	-0.023	-0.008	10.099	0.072	0.072	0.000	0.000	0.000	0.000
585	A	801	LEU	0	0.011	0.006	11.152	0.083	0.083	0.000	0.000	0.000	0.000
586	A	802	ILE	0	-0.004	0.003	12.925	0.090	0.090	0.000	0.000	0.000	0.000
587	A	803	ASN	0	-0.032	-0.033	16.215	0.103	0.103	0.000	0.000	0.000	0.000
588	A	804	SER	0	-0.008	-0.005	14.255	0.059	0.059	0.000	0.000	0.000	0.000
589	A	805	ILE	0	-0.031	-0.011	15.648	0.054	0.054	0.000	0.000	0.000	0.000
590	A	806	LYS	1	0.914	0.966	18.116	0.305	0.305	0.000	0.000	0.000	0.000
591	A	807	ASP	-1	-0.834	-0.904	18.975	-0.311	-0.311	0.000	0.000	0.000	0.000
592	A	808	ALA	0	-0.049	-0.019	19.123	0.035	0.035	0.000	0.000	0.000	0.000
593	A	809	LEU	0	0.014	-0.010	21.092	0.029	0.029	0.000	0.000	0.000	0.000
594	A	810	SER	0	0.007	-0.011	23.618	0.024	0.024	0.000	0.000	0.000	0.000
595	A	811	LEU	0	-0.044	-0.019	22.481	0.017	0.017	0.000	0.000	0.000	0.000
596	A	812	ILE	0	-0.020	-0.008	24.489	0.017	0.017	0.000	0.000	0.000	0.000
597	A	813	ASN	0	0.009	-0.007	27.127	0.016	0.016	0.000	0.000	0.000	0.000
598	A	814	VAL	0	-0.010	0.001	28.966	0.010	0.010	0.000	0.000	0.000	0.000
599	A	815	PHE	0	-0.021	-0.020	26.283	0.008	0.008	0.000	0.000	0.000	0.000
600	A	816	TYR	0	-0.049	-0.057	30.653	0.012	0.012	0.000	0.000	0.000	0.000
601	A	817	GLU	-1	-0.920	-0.922	33.382	-0.106	-0.106	0.000	0.000	0.000	0.000
602	A	818	ASP	-1	-0.844	-0.914	35.917	-0.065	-0.065	0.000	0.000	0.000	0.000
603	A	819	ILE	0	0.016	-0.006	33.605	0.000	0.000	0.000	0.000	0.000	0.000
604	A	820	ASP	-1	-0.885	-0.940	36.574	-0.061	-0.061	0.000	0.000	0.000	0.000
605	A	821	ALA	0	0.019	0.019	38.366	0.003	0.003	0.000	0.000	0.000	0.000
606	A	822	PHE	0	0.000	-0.002	29.036	0.001	0.001	0.000	0.000	0.000	0.000
607	A	823	LYS	1	0.924	0.949	34.509	0.066	0.066	0.000	0.000	0.000	0.000
608	A	824	SER	0	-0.037	-0.017	36.147	0.005	0.005	0.000	0.000	0.000	0.000
609	A	825	LEU	0	-0.002	0.002	33.087	0.004	0.004	0.000	0.000	0.000	0.000
610	A	826	LEU	0	-0.003	-0.009	30.069	0.002	0.002	0.000	0.000	0.000	0.000
611	A	827	ASN	0	-0.038	-0.006	33.699	0.005	0.005	0.000	0.000	0.000	0.000
612	A	828	THR	0	-0.057	-0.026	36.706	0.004	0.004	0.000	0.000	0.000	0.000
613	A	829	LEU	0	-0.001	0.000	31.207	0.004	0.004	0.000	0.000	0.000	0.000
614	A	830	MET	0	-0.064	-0.027	28.349	0.006	0.006	0.000	0.000	0.000	0.000
615	A	831	GLY	0	0.048	0.010	33.497	0.001	0.001	0.000	0.000	0.000	0.000
616	A	832	ALA	0	-0.048	-0.007	36.962	0.004	0.004	0.000	0.000	0.000	0.000
617	A	833	GLY	0	-0.042	-0.024	38.387	0.001	0.001	0.000	0.000	0.000	0.000
618	A	834	GLY	0	-0.006	-0.002	36.782	0.003	0.003	0.000	0.000	0.000	0.000
619	A	835	VAL	0	-0.027	-0.030	31.381	0.001	0.001	0.000	0.000	0.000	0.000
620	A	836	TYR	0	0.030	0.039	30.567	0.006	0.006	0.000	0.000	0.000	0.000
621	A	837	ASP	-1	-0.794	-0.879	28.610	-0.007	-0.007	0.000	0.000	0.000	0.000
622	A	838	SER	0	0.014	-0.009	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	839	LYS	1	0.993	0.995	22.924	-0.028	-0.028	0.000	0.000	0.000	0.000
624	A	840	THR	0	-0.036	-0.037	25.048	-0.005	-0.005	0.000	0.000	0.000	0.000
625	A	841	ARG	1	0.951	0.965	26.601	0.016	0.016	0.000	0.000	0.000	0.000
626	A	842	GLU	-1	-0.990	-0.987	27.179	-0.013	-0.013	0.000	0.000	0.000	0.000
627	A	843	TYR	0	-0.065	-0.042	18.179	0.006	0.006	0.000	0.000	0.000	0.000
628	A	844	PHE	0	0.010	0.004	23.110	-0.010	-0.010	0.000	0.000	0.000	0.000
629	A	845	PHE	0	0.005	-0.010	25.198	-0.010	-0.010	0.000	0.000	0.000	0.000
630	A	846	ASP	-1	-0.815	-0.887	22.507	-0.048	-0.048	0.000	0.000	0.000	0.000
631	A	847	LEU	0	-0.010	0.018	19.754	-0.004	-0.004	0.000	0.000	0.000	0.000
632	A	848	LYS	1	0.821	0.904	18.863	0.072	0.072	0.000	0.000	0.000	0.000
633	A	849	PHE	0	0.071	0.021	19.445	-0.014	-0.014	0.000	0.000	0.000	0.000
634	A	850	HIS	1	0.854	0.931	14.792	0.146	0.146	0.000	0.000	0.000	0.000
635	A	851	ASP	-1	-0.892	-0.947	14.773	-0.162	-0.162	0.000	0.000	0.000	0.000
636	A	852	LEU	0	-0.016	-0.015	16.114	-0.012	-0.012	0.000	0.000	0.000	0.000
637	A	853	PHE	0	-0.003	0.007	15.136	-0.027	-0.027	0.000	0.000	0.000	0.000
638	A	854	THR	0	-0.010	0.007	10.114	-0.162	-0.162	0.000	0.000	0.000	0.000
639	A	855	PRO	0	-0.012	0.028	12.304	0.065	0.065	0.000	0.000	0.000	0.000
640	A	856	ASN	0	0.029	0.022	12.950	-0.051	-0.051	0.000	0.000	0.000	0.000
641	A	857	ALA	0	0.038	-0.007	13.876	-0.023	-0.023	0.000	0.000	0.000	0.000
642	A	858	LYS	1	0.909	0.966	15.712	0.033	0.033	0.000	0.000	0.000	0.000
643	A	859	THR	0	0.060	0.014	17.087	0.003	0.003	0.000	0.000	0.000	0.000
644	A	860	LYS	1	0.957	0.992	14.157	0.406	0.406	0.000	0.000	0.000	0.000
645	A	861	GLN	0	0.000	-0.006	18.915	0.013	0.013	0.000	0.000	0.000	0.000
646	A	862	LEU	0	0.065	0.029	21.455	0.006	0.006	0.000	0.000	0.000	0.000
647	A	863	ILE	0	-0.004	0.001	21.179	0.002	0.002	0.000	0.000	0.000	0.000
648	A	864	LYS	1	0.886	0.953	22.456	0.142	0.142	0.000	0.000	0.000	0.000
649	A	865	GLU	-1	-0.909	-0.966	24.394	-0.066	-0.066	0.000	0.000	0.000	0.000
650	A	866	ILE	0	0.016	0.012	25.905	0.004	0.004	0.000	0.000	0.000	0.000
651	A	867	LEU	0	-0.024	-0.012	24.640	0.003	0.003	0.000	0.000	0.000	0.000
652	A	868	ILE	0	-0.028	-0.023	27.265	0.003	0.003	0.000	0.000	0.000	0.000
653	A	869	GLU	-1	-0.845	-0.929	30.330	-0.062	-0.062	0.000	0.000	0.000	0.000
654	A	870	VAL	0	-0.077	-0.037	31.021	0.004	0.004	0.000	0.000	0.000	0.000
655	A	871	VAL	0	-0.027	-0.016	31.919	0.001	0.001	0.000	0.000	0.000	0.000
656	A	872	ASN	0	-0.066	-0.026	33.782	0.004	0.004	0.000	0.000	0.000	0.000
657	A	873	ALA	0	-0.024	0.000	36.276	0.006	0.006	0.000	0.000	0.000	0.000
658	A	874	ASN	0	-0.029	-0.016	37.659	-0.005	-0.005	0.000	0.000	0.000	0.000
659	A	875	ILE	0	-0.025	-0.009	35.514	0.002	0.002	0.000	0.000	0.000	0.000
660	A	876	ALA	0	-0.003	-0.001	33.946	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	877	SER	0	0.031	0.012	36.054	0.005	0.005	0.000	0.000	0.000	0.000
662	A	878	GLY	0	-0.010	-0.009	37.802	-0.004	-0.004	0.000	0.000	0.000	0.000
663	A	879	THR	0	0.038	0.012	34.526	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	880	SER	0	-0.027	-0.033	33.236	-0.007	-0.007	0.000	0.000	0.000	0.000
665	A	881	ALA	0	0.043	0.012	32.296	-0.009	-0.009	0.000	0.000	0.000	0.000
666	A	882	ASP	-1	-0.893	-0.940	32.767	-0.105	-0.105	0.000	0.000	0.000	0.000
667	A	883	TYR	0	-0.008	-0.014	25.208	-0.012	-0.012	0.000	0.000	0.000	0.000
668	A	884	ILE	0	0.006	0.003	28.349	-0.015	-0.015	0.000	0.000	0.000	0.000
669	A	885	VAL	0	-0.006	-0.006	28.001	-0.010	-0.010	0.000	0.000	0.000	0.000
670	A	886	ASN	0	-0.060	-0.030	26.597	0.004	0.004	0.000	0.000	0.000	0.000
671	A	887	VAL	0	0.013	0.009	23.191	-0.018	-0.018	0.000	0.000	0.000	0.000
672	A	888	LEU	0	-0.054	-0.041	23.553	-0.020	-0.020	0.000	0.000	0.000	0.000
673	A	889	LYS	1	0.905	0.961	23.568	0.189	0.189	0.000	0.000	0.000	0.000
674	A	890	GLU	-1	-0.965	-0.970	21.815	-0.249	-0.249	0.000	0.000	0.000	0.000
675	A	891	ARG	1	0.873	0.946	18.471	0.280	0.280	0.000	0.000	0.000	0.000
676	A	892	PHE	0	-0.068	-0.014	18.756	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:SER)