FMO DATABASE

FMODB ID: 3949L

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15690945.04848
FMO2-HF: Nuclear repulsion	15428478.781393
FMO2-HF: Total energy	-262466.267087
FMO2-MP2: Total energy	-263241.416415

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.
1.059	2.904	0.007	-0.604	-1.246	0.001

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 : -0.011

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	-0.023	-0.012	3.861	0.060	1.173	-0.009	-0.468	-0.635	0.001
4	A	91	LEU	0	0.026	0.011	6.305	0.449	0.449	0.000	0.000	0.000	0.000
5	A	92	GLN	0	-0.014	-0.008	4.573	0.168	0.261	-0.001	-0.005	-0.086	0.000
6	A	93	LEU	0	0.020	0.013	3.170	-0.113	0.401	0.019	-0.129	-0.405	0.000
7	A	94	ALA	0	-0.021	-0.016	4.928	0.582	0.634	-0.001	-0.002	-0.048	0.000
8	A	95	SER	0	0.022	0.003	8.438	0.274	0.274	0.000	0.000	0.000	0.000
9	A	96	GLU	-1	-0.870	-0.922	5.109	-1.164	-1.091	-0.001	0.000	-0.072	0.000
10	A	97	PHE	0	-0.014	-0.020	7.924	0.210	0.210	0.000	0.000	0.000	0.000
11	A	98	VAL	0	0.015	0.014	10.748	0.123	0.123	0.000	0.000	0.000	0.000
12	A	99	GLN	0	-0.015	-0.006	11.745	0.037	0.037	0.000	0.000	0.000	0.000
13	A	100	ASP	-1	-0.790	-0.847	12.529	-0.245	-0.245	0.000	0.000	0.000	0.000
14	A	101	LEU	0	-0.010	-0.011	14.247	0.066	0.066	0.000	0.000	0.000	0.000
15	A	102	SER	0	0.000	-0.003	16.511	0.055	0.055	0.000	0.000	0.000	0.000
16	A	103	PHE	0	-0.037	-0.018	17.374	0.037	0.037	0.000	0.000	0.000	0.000
17	A	104	ARG	1	0.806	0.860	15.364	0.268	0.268	0.000	0.000	0.000	0.000
18	A	105	ASP	-1	-0.718	-0.834	20.460	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	106	ARG	1	0.917	0.958	18.499	0.209	0.209	0.000	0.000	0.000	0.000
20	A	107	ASN	0	-0.096	-0.053	21.958	0.027	0.027	0.000	0.000	0.000	0.000
21	A	108	THR	0	0.021	0.022	24.801	0.003	0.003	0.000	0.000	0.000	0.000
22	A	109	PRO	0	-0.012	-0.013	27.102	0.005	0.005	0.000	0.000	0.000	0.000
23	A	110	ILE	0	0.013	0.023	30.391	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	111	LEU	0	0.035	0.030	33.158	0.001	0.001	0.000	0.000	0.000	0.000
25	A	112	ASP	-1	-0.800	-0.878	35.571	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	113	ASN	0	-0.006	-0.020	36.791	0.003	0.003	0.000	0.000	0.000	0.000
27	A	114	PRO	0	0.017	0.008	39.531	0.000	0.000	0.000	0.000	0.000	0.000
28	A	115	ASP	-1	-0.855	-0.916	39.076	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	116	TYR	0	-0.092	-0.061	34.410	0.002	0.002	0.000	0.000	0.000	0.000
30	A	117	TYR	0	-0.005	-0.017	40.069	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	SER	0	-0.035	-0.002	43.365	0.003	0.003	0.000	0.000	0.000	0.000
32	A	119	LYS	1	0.910	0.950	45.636	0.025	0.025	0.000	0.000	0.000	0.000
33	A	120	GLY	0	-0.052	-0.037	47.059	0.001	0.001	0.000	0.000	0.000	0.000
34	A	121	LEU	0	-0.006	0.007	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	122	ASP	-1	-0.826	-0.895	41.607	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	123	TYR	0	-0.034	-0.045	43.452	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	124	ASN	0	-0.005	0.004	41.276	0.004	0.004	0.000	0.000	0.000	0.000
38	A	125	PHE	0	0.015	-0.009	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	126	SER	0	0.047	0.025	47.838	0.001	0.001	0.000	0.000	0.000	0.000
40	A	127	ASP	-1	-0.833	-0.892	50.490	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	128	GLU	-1	-0.901	-0.950	52.314	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	129	VAL	0	0.004	0.002	51.104	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	130	GLY	0	0.027	0.019	47.649	0.000	0.000	0.000	0.000	0.000	0.000
44	A	131	GLY	0	-0.010	-0.008	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	132	LEU	0	-0.054	-0.017	43.646	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	GLY	0	-0.002	0.003	43.513	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	134	ALA	0	0.021	0.005	39.035	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	135	PHE	0	-0.015	-0.010	36.169	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	136	THR	0	-0.012	-0.008	40.477	0.003	0.003	0.000	0.000	0.000	0.000
50	A	137	PRO	0	-0.011	0.000	40.396	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	138	PHE	0	0.016	-0.008	41.016	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	139	GLN	0	0.006	-0.003	43.652	0.002	0.002	0.000	0.000	0.000	0.000
53	A	140	ARG	1	0.805	0.899	45.933	0.046	0.046	0.000	0.000	0.000	0.000
54	A	141	GLN	0	-0.004	-0.011	44.790	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	GLN	0	-0.021	-0.011	48.262	0.001	0.001	0.000	0.000	0.000	0.000
56	A	143	VAL	0	0.009	-0.004	51.518	0.000	0.000	0.000	0.000	0.000	0.000
57	A	144	THR	0	0.011	0.022	53.458	0.001	0.001	0.000	0.000	0.000	0.000
58	A	145	ASN	0	0.001	-0.017	56.077	0.001	0.001	0.000	0.000	0.000	0.000
59	A	146	ILE	0	0.008	0.008	59.627	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	147	PRO	0	0.018	0.028	60.033	0.001	0.001	0.000	0.000	0.000	0.000
61	A	148	ASP	-1	-0.855	-0.935	62.783	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	149	GLU	-1	-0.917	-0.952	63.749	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	150	VAL	0	-0.013	-0.005	62.158	0.001	0.001	0.000	0.000	0.000	0.000
64	A	151	LEU	0	-0.003	-0.007	65.242	0.001	0.001	0.000	0.000	0.000	0.000
65	A	152	SER	0	-0.022	-0.027	67.503	0.001	0.001	0.000	0.000	0.000	0.000
66	A	153	GLN	0	-0.053	-0.032	68.213	0.001	0.001	0.000	0.000	0.000	0.000
67	A	154	VAL	0	-0.056	-0.030	66.641	0.000	0.000	0.000	0.000	0.000	0.000
68	A	155	SER	0	-0.044	-0.014	70.031	0.001	0.001	0.000	0.000	0.000	0.000
69	A	156	ASN	0	-0.062	-0.012	73.226	0.000	0.000	0.000	0.000	0.000	0.000
70	A	157	THR	0	0.026	-0.013	71.566	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	158	GLU	-1	-0.949	-0.972	74.416	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	159	ILE	0	-0.095	-0.043	73.938	0.001	0.001	0.000	0.000	0.000	0.000
73	A	160	LYS	1	0.774	0.866	65.578	0.027	0.027	0.000	0.000	0.000	0.000
74	A	161	SER	0	0.022	0.012	67.569	0.000	0.000	0.000	0.000	0.000	0.000
75	A	162	ASP	-1	-0.844	-0.908	63.332	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	163	MET	0	-0.018	-0.008	60.373	0.000	0.000	0.000	0.000	0.000	0.000
77	A	164	GLY	0	0.033	0.004	57.275	0.000	0.000	0.000	0.000	0.000	0.000
78	A	165	ILE	0	-0.029	-0.013	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	166	PHE	0	0.005	0.004	52.453	0.001	0.001	0.000	0.000	0.000	0.000
80	A	167	LEU	0	0.030	0.006	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	168	GLU	-1	-0.881	-0.954	47.125	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	169	LEU	0	-0.026	-0.016	48.171	0.000	0.000	0.000	0.000	0.000	0.000
83	A	170	ASN	0	-0.031	-0.016	45.313	0.000	0.000	0.000	0.000	0.000	0.000
84	A	171	TYR	0	-0.009	-0.033	49.672	0.000	0.000	0.000	0.000	0.000	0.000
85	A	172	CYS	0	-0.024	0.000	53.507	0.000	0.000	0.000	0.000	0.000	0.000
86	A	173	TRP	0	-0.017	0.004	56.088	0.001	0.001	0.000	0.000	0.000	0.000
87	A	174	ILE	0	0.017	0.004	59.123	0.000	0.000	0.000	0.000	0.000	0.000
88	A	175	THR	0	-0.005	-0.017	62.694	0.000	0.000	0.000	0.000	0.000	0.000
89	A	176	SER	0	0.037	0.030	65.818	0.000	0.000	0.000	0.000	0.000	0.000
90	A	177	ASP	-1	-0.741	-0.866	69.523	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	178	ASN	0	-0.035	-0.013	70.491	0.000	0.000	0.000	0.000	0.000	0.000
92	A	179	LYS	1	0.872	0.944	69.235	0.025	0.025	0.000	0.000	0.000	0.000
93	A	180	LEU	0	0.008	-0.010	61.551	0.000	0.000	0.000	0.000	0.000	0.000
94	A	181	ILE	0	0.004	0.005	62.592	0.000	0.000	0.000	0.000	0.000	0.000
95	A	182	LEU	0	-0.004	-0.005	56.766	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	183	TRP	0	0.053	0.009	56.579	0.000	0.000	0.000	0.000	0.000	0.000
97	A	184	ASN	0	0.007	0.014	51.844	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	185	ILE	0	0.025	0.003	50.675	0.000	0.000	0.000	0.000	0.000	0.000
99	A	186	ASN	0	-0.092	-0.049	48.238	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	187	ASN	0	0.001	0.008	51.336	0.001	0.001	0.000	0.000	0.000	0.000
101	A	188	SER	0	-0.054	-0.024	54.796	0.001	0.001	0.000	0.000	0.000	0.000
102	A	189	SER	0	0.032	0.016	57.878	0.001	0.001	0.000	0.000	0.000	0.000
103	A	190	GLU	-1	-0.791	-0.858	55.075	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	191	TYR	0	-0.049	-0.051	58.319	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	192	HIS	0	-0.025	-0.017	57.644	0.002	0.002	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.016	0.017	61.936	0.000	0.000	0.000	0.000	0.000	0.000
107	A	194	ILE	0	-0.022	-0.021	61.240	0.000	0.000	0.000	0.000	0.000	0.000
108	A	195	ASP	-1	-0.865	-0.944	65.493	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	196	GLU	-1	-0.933	-0.949	66.096	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	197	ILE	0	-0.056	-0.029	65.903	0.000	0.000	0.000	0.000	0.000	0.000
111	A	198	GLU	-1	-0.897	-0.930	70.546	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	199	HIS	0	-0.013	-0.016	72.536	0.000	0.000	0.000	0.000	0.000	0.000
113	A	200	THR	0	-0.017	-0.023	71.384	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	201	ILE	0	0.029	0.013	65.266	0.000	0.000	0.000	0.000	0.000	0.000
115	A	202	LEU	0	-0.071	-0.017	67.234	0.000	0.000	0.000	0.000	0.000	0.000
116	A	203	LYS	1	0.858	0.919	60.506	0.029	0.029	0.000	0.000	0.000	0.000
117	A	204	VAL	0	0.053	0.034	59.204	0.001	0.001	0.000	0.000	0.000	0.000
118	A	205	LYS	1	0.799	0.895	51.267	0.041	0.041	0.000	0.000	0.000	0.000
119	A	206	LEU	0	0.060	0.048	51.682	0.001	0.001	0.000	0.000	0.000	0.000
120	A	207	VAL	0	-0.042	-0.017	52.282	0.000	0.000	0.000	0.000	0.000	0.000
121	A	208	LYS	1	0.895	0.944	45.954	0.051	0.051	0.000	0.000	0.000	0.000
122	A	209	PRO	0	0.017	0.014	49.749	0.002	0.002	0.000	0.000	0.000	0.000
123	A	210	SER	0	0.024	0.017	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	211	PRO	0	0.022	0.016	48.144	0.000	0.000	0.000	0.000	0.000	0.000
125	A	212	ASN	0	-0.051	-0.005	50.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	213	THR	0	-0.007	-0.010	53.557	0.002	0.002	0.000	0.000	0.000	0.000
127	A	214	PHE	0	0.003	-0.005	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	215	VAL	0	0.038	0.018	55.326	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	216	SER	0	-0.029	-0.037	50.721	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	SER	0	-0.030	-0.004	49.160	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	218	VAL	0	-0.057	-0.005	49.481	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	219	GLU	-1	-0.853	-0.918	45.260	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	220	ASN	0	-0.007	-0.008	48.704	0.000	0.000	0.000	0.000	0.000	0.000
134	A	221	LEU	0	0.015	0.010	51.546	0.001	0.001	0.000	0.000	0.000	0.000
135	A	222	LEU	0	0.010	0.005	54.919	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	223	ILE	0	-0.022	-0.006	57.233	0.001	0.001	0.000	0.000	0.000	0.000
137	A	224	VAL	0	0.053	0.012	59.863	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	225	ALA	0	0.008	0.009	63.152	0.001	0.001	0.000	0.000	0.000	0.000
139	A	226	THR	0	0.018	-0.002	65.638	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	LEU	0	-0.006	-0.009	69.299	0.000	0.000	0.000	0.000	0.000	0.000
141	A	228	PHE	0	0.002	0.002	72.103	0.001	0.001	0.000	0.000	0.000	0.000
142	A	229	ASP	-1	-0.805	-0.859	69.208	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	230	ILE	0	-0.030	-0.021	63.012	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	231	TYR	0	0.032	-0.001	65.117	0.001	0.001	0.000	0.000	0.000	0.000
145	A	232	ILE	0	0.006	-0.001	59.025	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	233	LEU	0	0.021	0.039	60.182	0.001	0.001	0.000	0.000	0.000	0.000
147	A	234	THR	0	-0.006	-0.017	56.009	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	235	ILE	0	-0.014	-0.019	53.837	0.000	0.000	0.000	0.000	0.000	0.000
149	A	236	SER	0	-0.046	-0.013	51.693	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	237	PHE	0	0.041	0.018	49.341	0.000	0.000	0.000	0.000	0.000	0.000
151	A	238	ASN	0	-0.003	0.003	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	239	ASP	-1	-0.914	-0.959	49.927	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	240	ARG	1	0.873	0.931	50.685	0.045	0.045	0.000	0.000	0.000	0.000
154	A	241	THR	0	0.003	-0.006	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	242	HIS	0	-0.100	-0.046	48.652	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	243	GLU	-1	-0.852	-0.903	52.499	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	244	LEU	0	-0.029	-0.014	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	245	ASN	0	-0.012	-0.002	54.752	0.003	0.003	0.000	0.000	0.000	0.000
159	A	246	ILE	0	0.018	-0.008	56.437	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	247	PHE	0	0.013	0.014	57.464	0.001	0.001	0.000	0.000	0.000	0.000
161	A	248	ASN	0	-0.001	-0.007	60.645	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	249	THR	0	-0.032	-0.035	59.519	0.000	0.000	0.000	0.000	0.000	0.000
163	A	250	GLY	0	-0.014	-0.003	62.468	0.001	0.001	0.000	0.000	0.000	0.000
164	A	251	LEU	0	-0.088	-0.041	60.918	0.001	0.001	0.000	0.000	0.000	0.000
165	A	252	LYS	1	0.861	0.910	65.050	0.021	0.021	0.000	0.000	0.000	0.000
166	A	253	VAL	0	-0.023	-0.011	64.840	0.001	0.001	0.000	0.000	0.000	0.000
167	A	254	ASN	0	0.016	0.017	68.218	0.000	0.000	0.000	0.000	0.000	0.000
168	A	255	VAL	0	0.003	-0.008	67.236	0.000	0.000	0.000	0.000	0.000	0.000
169	A	256	THR	0	-0.001	-0.015	70.704	0.000	0.000	0.000	0.000	0.000	0.000
170	A	257	GLY	0	-0.010	0.010	73.716	0.000	0.000	0.000	0.000	0.000	0.000
171	A	258	PHE	0	-0.025	-0.008	67.270	0.000	0.000	0.000	0.000	0.000	0.000
172	A	259	ASN	0	0.000	-0.016	70.087	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	0.042	0.019	64.262	0.000	0.000	0.000	0.000	0.000	0.000
174	A	261	SER	0	0.041	0.027	65.068	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	262	ASN	0	-0.086	-0.048	59.583	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	263	ILE	0	0.069	0.026	57.775	0.001	0.001	0.000	0.000	0.000	0.000
177	A	264	ILE	0	-0.043	0.001	52.068	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	265	SER	0	0.076	0.031	51.090	0.001	0.001	0.000	0.000	0.000	0.000
179	A	266	TYR	0	-0.020	0.014	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	267	GLU	-1	-0.874	-0.958	45.813	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	268	ARG	1	0.805	0.903	41.138	0.042	0.042	0.000	0.000	0.000	0.000
182	A	269	THR	0	-0.051	-0.058	46.156	0.000	0.000	0.000	0.000	0.000	0.000
183	A	270	GLY	0	0.064	0.046	49.613	0.001	0.001	0.000	0.000	0.000	0.000
184	A	271	GLN	0	-0.053	-0.006	51.721	0.000	0.000	0.000	0.000	0.000	0.000
185	A	272	ILE	0	0.028	0.017	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	273	PHE	0	-0.007	-0.009	53.544	0.001	0.001	0.000	0.000	0.000	0.000
187	A	274	PHE	0	-0.012	-0.017	58.012	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	275	THR	0	0.025	-0.002	60.913	0.000	0.000	0.000	0.000	0.000	0.000
189	A	276	GLY	0	0.044	0.023	63.735	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	277	ALA	0	-0.040	-0.023	67.358	0.000	0.000	0.000	0.000	0.000	0.000
191	A	278	THR	0	-0.034	-0.016	69.405	0.000	0.000	0.000	0.000	0.000	0.000
192	A	279	ASP	-1	-0.801	-0.878	68.825	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	280	GLY	0	0.037	0.015	68.446	0.000	0.000	0.000	0.000	0.000	0.000
194	A	281	VAL	0	-0.076	-0.053	64.179	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	282	ASN	0	-0.039	-0.015	64.084	0.000	0.000	0.000	0.000	0.000	0.000
196	A	283	VAL	0	-0.030	-0.006	58.970	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	284	TRP	0	-0.029	-0.022	62.349	0.001	0.001	0.000	0.000	0.000	0.000
198	A	285	GLU	-1	-0.827	-0.913	56.955	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	286	LEU	0	-0.015	-0.006	59.793	0.001	0.001	0.000	0.000	0.000	0.000
200	A	287	GLN	0	-0.011	0.003	59.317	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	288	TYR	0	-0.005	-0.026	54.700	0.001	0.001	0.000	0.000	0.000	0.000
202	A	289	ASN	0	-0.030	-0.022	57.493	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	301	LYN	0	-0.001	0.002	64.345	0.000	0.000	0.000	0.000	0.000	0.000
204	A	302	ILE	0	-0.007	-0.005	65.389	0.000	0.000	0.000	0.000	0.000	0.000
205	A	303	CYS	0	0.020	0.016	64.301	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	304	LEU	0	-0.012	-0.008	63.680	0.001	0.001	0.000	0.000	0.000	0.000
207	A	305	THR	0	-0.008	-0.004	63.806	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	306	LYN	0	-0.013	0.010	58.773	0.000	0.000	0.000	0.000	0.000	0.000
209	A	307	SER	0	-0.023	-0.017	61.769	0.000	0.000	0.000	0.000	0.000	0.000
210	A	308	ASN	0	0.008	0.007	63.898	0.001	0.001	0.000	0.000	0.000	0.000
211	A	309	LEU	0	-0.018	0.005	67.428	0.000	0.000	0.000	0.000	0.000	0.000
212	A	339	GLU	-1	-0.840	-0.937	65.530	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	340	GLU	-1	-0.849	-0.912	66.679	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	341	THR	0	0.052	0.022	66.903	0.000	0.000	0.000	0.000	0.000	0.000
215	A	342	ILE	0	-0.062	-0.020	60.596	0.000	0.000	0.000	0.000	0.000	0.000
216	A	343	SER	0	-0.104	-0.051	61.679	0.000	0.000	0.000	0.000	0.000	0.000
217	A	344	GLN	0	0.023	0.006	53.196	0.000	0.000	0.000	0.000	0.000	0.000
218	A	345	LEU	0	0.008	0.005	56.049	0.001	0.001	0.000	0.000	0.000	0.000
219	A	346	GLU	-1	-0.738	-0.865	48.551	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	347	VAL	0	-0.021	-0.015	48.725	0.002	0.002	0.000	0.000	0.000	0.000
221	A	348	ASP	-1	-0.726	-0.805	44.177	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	349	GLN	0	0.069	0.016	44.000	0.002	0.002	0.000	0.000	0.000	0.000
223	A	350	SER	0	-0.075	-0.040	40.217	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	351	ARG	1	0.811	0.857	41.628	0.042	0.042	0.000	0.000	0.000	0.000
225	A	352	GLY	0	-0.006	0.012	44.077	0.002	0.002	0.000	0.000	0.000	0.000
226	A	353	VAL	0	-0.053	-0.032	47.420	0.003	0.003	0.000	0.000	0.000	0.000
227	A	354	LEU	0	0.035	0.037	49.687	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	355	HIS	0	-0.033	-0.040	49.755	0.001	0.001	0.000	0.000	0.000	0.000
229	A	356	THR	0	0.006	-0.006	53.948	0.000	0.000	0.000	0.000	0.000	0.000
230	A	357	LEU	0	0.047	0.019	57.239	0.001	0.001	0.000	0.000	0.000	0.000
231	A	358	SER	0	0.025	0.004	59.145	0.000	0.000	0.000	0.000	0.000	0.000
232	A	359	THR	0	0.037	0.007	62.713	0.000	0.000	0.000	0.000	0.000	0.000
233	A	360	LYS	1	0.773	0.887	65.106	0.018	0.018	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.040	-0.011	61.186	0.000	0.000	0.000	0.000	0.000	0.000
235	A	362	ILE	0	-0.049	-0.009	60.871	0.000	0.000	0.000	0.000	0.000	0.000
236	A	363	VAL	0	0.038	0.027	54.729	0.000	0.000	0.000	0.000	0.000	0.000
237	A	364	ARG	1	0.831	0.897	58.029	0.021	0.021	0.000	0.000	0.000	0.000
238	A	365	SER	0	0.041	0.027	52.966	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	366	TYR	0	0.026	0.006	54.106	0.002	0.002	0.000	0.000	0.000	0.000
240	A	367	LEU	0	-0.011	0.009	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	368	ILE	0	0.008	0.008	50.473	0.001	0.001	0.000	0.000	0.000	0.000
242	A	369	THR	0	-0.066	-0.050	50.796	0.000	0.000	0.000	0.000	0.000	0.000
243	A	370	SER	0	0.030	-0.007	52.347	0.000	0.000	0.000	0.000	0.000	0.000
244	A	371	ASN	0	-0.058	-0.019	53.881	0.000	0.000	0.000	0.000	0.000	0.000
245	A	372	GLY	0	0.077	0.045	56.303	0.001	0.001	0.000	0.000	0.000	0.000
246	A	373	LEU	0	-0.026	-0.002	55.598	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	374	VAL	0	-0.051	-0.022	54.682	0.001	0.001	0.000	0.000	0.000	0.000
248	A	375	GLY	0	-0.006	0.000	55.418	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	376	PRO	0	-0.014	0.014	57.854	0.001	0.001	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.027	-0.023	53.588	0.001	0.001	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.009	-0.020	56.947	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	379	ILE	0	-0.033	0.000	52.744	0.000	0.000	0.000	0.000	0.000	0.000
253	A	380	ASP	-1	-0.710	-0.852	57.390	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	381	ALA	0	0.068	0.018	59.752	0.000	0.000	0.000	0.000	0.000	0.000
255	A	382	ALA	0	-0.040	-0.022	61.451	0.000	0.000	0.000	0.000	0.000	0.000
256	A	383	HIS	0	-0.079	-0.033	54.012	0.000	0.000	0.000	0.000	0.000	0.000
257	A	384	ILE	0	0.093	0.054	55.738	0.000	0.000	0.000	0.000	0.000	0.000
258	A	385	ARG	1	0.850	0.923	56.891	0.018	0.018	0.000	0.000	0.000	0.000
259	A	386	ARG	1	0.839	0.920	58.210	0.017	0.017	0.000	0.000	0.000	0.000
260	A	387	GLY	0	0.036	0.023	54.237	0.000	0.000	0.000	0.000	0.000	0.000
261	A	388	MET	0	0.005	-0.001	53.916	0.000	0.000	0.000	0.000	0.000	0.000
262	A	389	ASN	0	-0.044	-0.038	55.143	0.000	0.000	0.000	0.000	0.000	0.000
263	A	390	ALA	0	-0.017	0.007	53.738	0.001	0.001	0.000	0.000	0.000	0.000
264	A	391	LEU	0	0.026	0.019	48.823	0.000	0.000	0.000	0.000	0.000	0.000
265	A	392	GLY	0	0.010	0.018	51.928	0.000	0.000	0.000	0.000	0.000	0.000
266	A	393	VAL	0	0.001	0.012	51.809	0.001	0.001	0.000	0.000	0.000	0.000
267	A	394	LYS	1	0.915	0.946	54.985	0.015	0.015	0.000	0.000	0.000	0.000
268	A	395	ASN	0	-0.005	-0.015	58.808	0.000	0.000	0.000	0.000	0.000	0.000
269	A	396	SER	0	0.028	0.010	57.759	0.000	0.000	0.000	0.000	0.000	0.000
270	A	397	PRO	0	0.004	0.000	59.891	0.000	0.000	0.000	0.000	0.000	0.000
271	A	398	LEU	0	0.024	0.021	57.043	0.000	0.000	0.000	0.000	0.000	0.000
272	A	399	LEU	0	0.048	0.029	55.705	0.000	0.000	0.000	0.000	0.000	0.000
273	A	400	SER	0	0.012	0.016	60.301	0.001	0.001	0.000	0.000	0.000	0.000
274	A	401	ASN	0	-0.022	-0.027	63.984	0.000	0.000	0.000	0.000	0.000	0.000
275	A	402	ARG	1	0.898	0.939	66.117	0.017	0.017	0.000	0.000	0.000	0.000
276	A	403	ALA	0	0.052	0.042	63.382	0.000	0.000	0.000	0.000	0.000	0.000
277	A	404	PHE	0	-0.048	-0.021	57.938	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	405	LYS	1	0.978	0.998	61.512	0.025	0.025	0.000	0.000	0.000	0.000
279	A	406	ILE	0	-0.026	-0.009	56.462	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	407	ALA	0	-0.042	-0.018	56.857	0.001	0.001	0.000	0.000	0.000	0.000
281	A	408	LYS	1	0.866	0.922	52.791	0.038	0.038	0.000	0.000	0.000	0.000
282	A	409	ILE	0	-0.054	-0.028	52.348	0.001	0.001	0.000	0.000	0.000	0.000
283	A	410	VAL	0	0.040	0.025	46.702	0.000	0.000	0.000	0.000	0.000	0.000
284	A	411	SER	0	-0.038	-0.037	46.116	0.000	0.000	0.000	0.000	0.000	0.000
285	A	412	ILE	0	-0.010	-0.003	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	413	SER	0	0.072	0.043	38.625	0.003	0.003	0.000	0.000	0.000	0.000
287	A	414	MET	0	0.016	-0.001	37.940	0.000	0.000	0.000	0.000	0.000	0.000
288	A	415	CYS	0	-0.056	-0.035	34.660	0.000	0.000	0.000	0.000	0.000	0.000
289	A	416	GLU	-1	-0.799	-0.862	34.366	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	417	ASN	0	-0.027	-0.044	36.212	0.002	0.002	0.000	0.000	0.000	0.000
291	A	418	ASN	0	0.015	0.008	36.715	0.001	0.001	0.000	0.000	0.000	0.000
292	A	419	ASP	-1	-0.835	-0.894	38.525	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	420	LEU	0	-0.035	-0.037	41.235	0.002	0.002	0.000	0.000	0.000	0.000
294	A	421	PHE	0	0.000	0.003	42.958	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	422	LEU	0	-0.014	-0.009	45.667	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	423	ALA	0	0.024	0.028	46.713	0.001	0.001	0.000	0.000	0.000	0.000
297	A	424	VAL	0	-0.029	-0.020	48.590	0.001	0.001	0.000	0.000	0.000	0.000
298	A	425	ILE	0	0.047	0.031	50.015	0.000	0.000	0.000	0.000	0.000	0.000
299	A	426	THR	0	0.005	-0.015	53.550	0.001	0.001	0.000	0.000	0.000	0.000
300	A	427	THR	0	0.054	0.021	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	428	THR	0	-0.084	-0.047	58.836	0.000	0.000	0.000	0.000	0.000	0.000
302	A	429	GLY	0	0.075	0.037	54.967	0.000	0.000	0.000	0.000	0.000	0.000
303	A	430	VAL	0	-0.063	-0.022	52.933	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	431	ARG	1	0.843	0.912	44.674	0.045	0.045	0.000	0.000	0.000	0.000
305	A	432	LEU	0	-0.037	-0.030	50.267	0.001	0.001	0.000	0.000	0.000	0.000
306	A	433	TYR	0	0.085	0.048	43.634	0.000	0.000	0.000	0.000	0.000	0.000
307	A	434	PHE	0	0.000	-0.025	47.738	0.002	0.002	0.000	0.000	0.000	0.000
308	A	435	LYS	1	0.863	0.938	42.948	0.027	0.027	0.000	0.000	0.000	0.000
309	A	436	GLY	0	-0.005	-0.013	45.952	0.002	0.002	0.000	0.000	0.000	0.000
310	A	437	SER	0	0.005	0.012	45.644	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	438	ILE	0	0.044	0.017	44.660	0.001	0.001	0.000	0.000	0.000	0.000
312	A	439	SER	0	-0.033	-0.025	46.266	0.001	0.001	0.000	0.000	0.000	0.000
313	A	440	ARG	1	1.015	0.986	47.914	0.014	0.014	0.000	0.000	0.000	0.000
314	A	441	ARG	1	0.959	0.990	49.070	0.015	0.015	0.000	0.000	0.000	0.000
315	A	442	SER	0	-0.007	0.015	51.323	0.001	0.001	0.000	0.000	0.000	0.000
316	A	443	ILE	0	0.081	0.044	50.359	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	444	GLY	0	-0.001	0.015	50.429	0.001	0.001	0.000	0.000	0.000	0.000
318	A	445	SER	0	-0.013	-0.025	51.806	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	446	LEU	0	0.086	0.059	49.586	0.000	0.000	0.000	0.000	0.000	0.000
320	A	447	LYS	1	0.794	0.874	49.510	0.022	0.022	0.000	0.000	0.000	0.000
321	A	448	LEU	0	-0.034	0.002	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	449	ASP	-1	-0.819	-0.910	43.876	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	450	SER	0	-0.026	-0.020	44.477	0.000	0.000	0.000	0.000	0.000	0.000
324	A	451	VAL	0	0.006	-0.010	47.181	0.001	0.001	0.000	0.000	0.000	0.000
325	A	452	LYS	1	0.801	0.909	42.068	0.048	0.048	0.000	0.000	0.000	0.000
326	A	453	PHE	0	0.005	0.002	48.653	0.001	0.001	0.000	0.000	0.000	0.000
327	A	454	PRO	0	0.048	0.032	50.403	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	455	PRO	0	0.043	0.055	49.683	0.001	0.001	0.000	0.000	0.000	0.000
329	A	456	THR	0	-0.047	-0.014	51.510	0.001	0.001	0.000	0.000	0.000	0.000
330	A	457	SER	0	0.047	0.036	50.811	0.001	0.001	0.000	0.000	0.000	0.000
331	A	481	GLY	0	0.036	0.019	48.356	0.000	0.000	0.000	0.000	0.000	0.000
332	A	482	PRO	0	0.003	-0.003	47.809	0.002	0.002	0.000	0.000	0.000	0.000
333	A	483	LEU	0	0.045	0.017	50.270	0.000	0.000	0.000	0.000	0.000	0.000
334	A	484	SER	0	-0.053	-0.028	51.808	0.000	0.000	0.000	0.000	0.000	0.000
335	A	485	THR	0	0.010	0.014	54.047	0.000	0.000	0.000	0.000	0.000	0.000
336	A	486	GLN	0	0.066	0.012	48.459	0.001	0.001	0.000	0.000	0.000	0.000
337	A	487	LYS	1	0.842	0.931	54.015	0.020	0.020	0.000	0.000	0.000	0.000
338	A	488	ALA	0	-0.022	-0.029	56.067	0.001	0.001	0.000	0.000	0.000	0.000
339	A	489	SER	0	-0.021	-0.009	55.185	0.001	0.001	0.000	0.000	0.000	0.000
340	A	490	SER	0	0.035	-0.003	57.604	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	491	THR	0	0.015	0.007	54.325	0.001	0.001	0.000	0.000	0.000	0.000
342	A	492	TYR	0	0.045	0.025	49.537	0.000	0.000	0.000	0.000	0.000	0.000
343	A	493	ILE	0	-0.049	0.016	56.647	0.000	0.000	0.000	0.000	0.000	0.000
344	A	494	ASN	0	-0.034	-0.029	60.299	0.001	0.001	0.000	0.000	0.000	0.000
345	A	495	THR	0	0.020	0.008	54.854	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	496	THR	0	-0.020	-0.027	57.656	0.001	0.001	0.000	0.000	0.000	0.000
347	A	497	CYS	0	0.013	0.003	56.672	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	498	ALA	0	0.077	0.052	55.989	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	499	SER	0	-0.027	-0.019	52.785	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	500	THR	0	-0.012	-0.004	48.038	0.001	0.001	0.000	0.000	0.000	0.000
351	A	501	ILE	0	-0.027	-0.018	44.257	0.000	0.000	0.000	0.000	0.000	0.000
352	A	502	ILE	0	0.016	0.019	41.673	0.001	0.001	0.000	0.000	0.000	0.000
353	A	503	SER	0	-0.035	-0.017	38.861	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	504	PRO	0	0.007	0.010	35.123	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	505	GLY	0	0.023	-0.011	38.046	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	506	ILE	0	-0.034	0.008	39.310	0.003	0.003	0.000	0.000	0.000	0.000
357	A	507	TYR	0	-0.031	-0.028	42.587	0.003	0.003	0.000	0.000	0.000	0.000
358	A	508	PHE	0	0.080	0.027	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	509	THR	0	-0.018	-0.008	49.099	0.001	0.001	0.000	0.000	0.000	0.000
360	A	510	CYS	0	0.074	0.058	52.462	0.000	0.000	0.000	0.000	0.000	0.000
361	A	511	VAL	0	-0.047	-0.020	55.476	0.002	0.002	0.000	0.000	0.000	0.000
362	A	512	ARG	1	0.847	0.905	58.054	0.028	0.028	0.000	0.000	0.000	0.000
363	A	513	LYS	1	0.825	0.923	59.362	0.031	0.031	0.000	0.000	0.000	0.000
364	A	514	ARG	1	0.861	0.911	63.607	0.024	0.024	0.000	0.000	0.000	0.000
365	A	515	ALA	0	0.040	0.044	66.429	0.001	0.001	0.000	0.000	0.000	0.000
366	A	535	GLU	-1	-0.903	-0.973	61.718	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	536	HIS	0	-0.043	-0.029	60.043	0.001	0.001	0.000	0.000	0.000	0.000
368	A	537	LYS	1	0.874	0.939	56.524	0.034	0.034	0.000	0.000	0.000	0.000
369	A	538	LEU	0	0.027	0.036	50.959	0.001	0.001	0.000	0.000	0.000	0.000
370	A	539	TYR	0	-0.069	-0.069	50.811	0.000	0.000	0.000	0.000	0.000	0.000
371	A	540	VAL	0	0.016	0.008	44.898	0.000	0.000	0.000	0.000	0.000	0.000
372	A	541	SER	0	-0.019	-0.025	45.272	0.001	0.001	0.000	0.000	0.000	0.000
373	A	542	ALA	0	0.044	0.018	40.283	0.000	0.000	0.000	0.000	0.000	0.000
374	A	543	PRO	0	-0.024	-0.018	37.758	0.000	0.000	0.000	0.000	0.000	0.000
375	A	544	ASP	-1	-0.759	-0.852	34.788	-0.089	-0.089	0.000	0.000	0.000	0.000
376	A	545	TYR	0	0.020	-0.031	32.368	0.000	0.000	0.000	0.000	0.000	0.000
377	A	546	GLY	0	0.025	0.023	30.472	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	547	ILE	0	-0.021	-0.019	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	548	LEU	0	-0.065	-0.017	32.370	0.002	0.002	0.000	0.000	0.000	0.000
380	A	549	LYS	1	0.782	0.872	24.365	0.163	0.163	0.000	0.000	0.000	0.000
381	A	550	ASN	0	-0.071	-0.019	27.375	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	551	TYR	0	-0.083	-0.056	28.683	0.004	0.004	0.000	0.000	0.000	0.000
383	A	552	GLY	0	-0.014	0.008	30.789	0.007	0.007	0.000	0.000	0.000	0.000
384	A	553	LYS	1	0.768	0.872	32.056	0.057	0.057	0.000	0.000	0.000	0.000
385	A	554	TYR	0	0.003	-0.027	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	555	VAL	0	0.010	-0.003	37.791	0.004	0.004	0.000	0.000	0.000	0.000
387	A	556	GLU	-1	-0.748	-0.812	39.549	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	557	ASN	0	0.025	0.026	38.251	0.006	0.006	0.000	0.000	0.000	0.000
389	A	558	THR	0	-0.053	-0.037	42.436	0.000	0.000	0.000	0.000	0.000	0.000
390	A	559	ALA	0	0.026	0.013	46.109	0.001	0.001	0.000	0.000	0.000	0.000
391	A	560	LEU	0	-0.018	0.002	48.510	0.000	0.000	0.000	0.000	0.000	0.000
392	A	561	LEU	0	-0.037	-0.030	47.398	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	562	ASP	-1	-0.806	-0.910	51.285	-0.049	-0.049	0.000	0.000	0.000	0.000
394	A	563	THR	0	-0.040	-0.026	53.980	0.001	0.001	0.000	0.000	0.000	0.000
395	A	564	THR	0	0.009	0.001	55.947	0.000	0.000	0.000	0.000	0.000	0.000
396	A	565	ASP	-1	-0.841	-0.881	59.258	-0.033	-0.033	0.000	0.000	0.000	0.000
397	A	566	GLU	-1	-0.844	-0.896	59.878	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	567	ILE	0	-0.003	-0.016	54.953	0.000	0.000	0.000	0.000	0.000	0.000
399	A	568	LYS	1	0.826	0.918	58.526	0.033	0.033	0.000	0.000	0.000	0.000
400	A	569	GLU	-1	-0.907	-0.971	53.761	-0.040	-0.040	0.000	0.000	0.000	0.000
401	A	570	ILE	0	-0.026	-0.009	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	571	VAL	0	0.004	0.007	48.551	0.000	0.000	0.000	0.000	0.000	0.000
403	A	572	PRO	0	-0.027	-0.008	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	573	LEU	0	0.018	0.010	45.104	0.001	0.001	0.000	0.000	0.000	0.000
405	A	574	THR	0	-0.016	0.002	40.024	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	575	ARG	1	0.888	0.924	37.180	0.082	0.082	0.000	0.000	0.000	0.000
407	A	576	SER	0	-0.017	-0.015	37.302	0.000	0.000	0.000	0.000	0.000	0.000
408	A	577	PHE	0	0.008	0.002	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	578	ASN	0	-0.031	-0.007	32.577	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	579	TYR	0	-0.037	-0.031	22.435	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	580	THR	0	-0.019	-0.003	26.464	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	581	SER	0	0.018	0.002	29.153	0.004	0.004	0.000	0.000	0.000	0.000
413	A	582	THR	0	-0.034	-0.019	28.933	0.006	0.006	0.000	0.000	0.000	0.000
414	A	583	PRO	0	0.022	0.011	31.105	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	584	GLN	0	0.015	0.007	27.330	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	585	GLY	0	0.070	0.044	27.174	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	586	TYR	0	-0.056	-0.020	27.900	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	587	ALA	0	0.028	-0.008	31.317	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	588	ASN	0	-0.045	-0.025	24.982	0.003	0.003	0.000	0.000	0.000	0.000
420	A	589	VAL	0	0.050	0.019	28.694	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	590	PHE	0	-0.041	-0.017	27.055	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	591	ALA	0	-0.008	0.007	24.501	-0.014	-0.014	0.000	0.000	0.000	0.000
423	A	592	SER	0	-0.007	-0.030	25.921	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	593	GLN	0	-0.023	-0.025	27.237	0.007	0.007	0.000	0.000	0.000	0.000
425	A	594	TYR	0	-0.036	-0.017	24.740	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	595	SER	0	-0.015	-0.005	27.025	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	596	ALA	0	0.003	0.015	29.240	0.007	0.007	0.000	0.000	0.000	0.000
428	A	597	GLU	-1	-0.803	-0.889	32.278	-0.085	-0.085	0.000	0.000	0.000	0.000
429	A	598	PRO	0	-0.011	-0.016	35.387	0.003	0.003	0.000	0.000	0.000	0.000
430	A	599	LEU	0	0.015	0.029	37.219	0.005	0.005	0.000	0.000	0.000	0.000
431	A	600	LYS	1	0.904	0.944	39.602	0.082	0.082	0.000	0.000	0.000	0.000
432	A	601	VAL	0	-0.014	-0.008	43.335	0.001	0.001	0.000	0.000	0.000	0.000
433	A	602	ALA	0	0.013	0.021	46.160	0.000	0.000	0.000	0.000	0.000	0.000
434	A	603	VAL	0	0.004	-0.015	49.738	0.001	0.001	0.000	0.000	0.000	0.000
435	A	604	LEU	0	0.024	0.033	52.858	0.000	0.000	0.000	0.000	0.000	0.000
436	A	605	THR	0	-0.006	-0.036	56.121	0.001	0.001	0.000	0.000	0.000	0.000
437	A	606	SER	0	-0.003	-0.008	59.406	0.000	0.000	0.000	0.000	0.000	0.000
438	A	607	ASN	0	-0.073	-0.042	61.670	0.001	0.001	0.000	0.000	0.000	0.000
439	A	608	ALA	0	0.021	0.009	58.010	0.000	0.000	0.000	0.000	0.000	0.000
440	A	609	LEU	0	0.001	0.015	52.235	0.000	0.000	0.000	0.000	0.000	0.000
441	A	610	GLU	-1	-0.807	-0.866	52.997	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	611	ILE	0	0.000	-0.003	46.912	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	612	TYR	0	-0.013	-0.030	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	613	CYS	0	-0.029	-0.005	41.739	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	614	TYR	0	0.032	-0.004	35.472	0.000	0.000	0.000	0.000	0.000	0.000
446	A	615	ARG	1	0.755	0.875	38.625	0.077	0.077	0.000	0.000	0.000	0.000
447	A	616	THR	0	-0.005	-0.023	33.044	0.001	0.001	0.000	0.000	0.000	0.000
448	A	617	PRO	0	0.015	-0.005	30.300	0.003	0.003	0.000	0.000	0.000	0.000
449	A	618	ASP	-1	-0.757	-0.869	31.206	-0.123	-0.123	0.000	0.000	0.000	0.000
450	A	619	GLU	-1	-0.748	-0.860	32.642	-0.084	-0.084	0.000	0.000	0.000	0.000
451	A	620	VAL	0	-0.033	0.014	34.817	0.005	0.005	0.000	0.000	0.000	0.000
452	A	621	PHE	0	-0.028	-0.025	29.743	0.003	0.003	0.000	0.000	0.000	0.000
453	A	622	GLU	-1	-0.798	-0.887	34.274	-0.098	-0.098	0.000	0.000	0.000	0.000
454	A	623	SER	0	-0.059	-0.043	36.565	0.006	0.006	0.000	0.000	0.000	0.000
455	A	624	LEU	0	-0.051	-0.031	36.117	0.006	0.006	0.000	0.000	0.000	0.000
456	A	625	ILE	0	-0.031	-0.002	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	626	GLU	-1	-0.834	-0.902	36.141	-0.080	-0.080	0.000	0.000	0.000	0.000
458	A	627	ASN	0	-0.048	-0.037	36.692	0.000	0.000	0.000	0.000	0.000	0.000
459	A	628	PRO	0	0.053	0.041	32.229	0.003	0.003	0.000	0.000	0.000	0.000
460	A	629	LEU	0	-0.008	-0.004	33.193	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	630	PRO	0	0.018	0.005	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	631	PHE	0	0.053	0.035	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	632	ILE	0	-0.045	-0.029	28.865	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	633	HIS	0	-0.026	0.002	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	634	SER	0	0.013	0.010	32.581	0.002	0.002	0.000	0.000	0.000	0.000
466	A	635	TYR	0	-0.044	-0.042	29.386	0.000	0.000	0.000	0.000	0.000	0.000
467	A	636	GLY	0	0.076	0.056	26.891	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	637	LEU	0	0.000	-0.016	24.695	-0.008	-0.008	0.000	0.000	0.000	0.000
469	A	638	SER	0	0.035	0.000	20.900	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	639	GLU	-1	-0.696	-0.798	22.971	-0.201	-0.201	0.000	0.000	0.000	0.000
471	A	640	ALA	0	-0.016	0.010	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	641	CYS	0	-0.065	-0.025	22.614	0.000	0.000	0.000	0.000	0.000	0.000
473	A	642	SER	0	-0.020	-0.021	22.016	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	643	THR	0	-0.027	-0.014	23.822	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	644	ALA	0	-0.015	0.005	26.773	0.005	0.005	0.000	0.000	0.000	0.000
476	A	645	LEU	0	-0.006	0.006	21.293	0.002	0.002	0.000	0.000	0.000	0.000
477	A	646	TYR	0	0.024	0.006	25.461	0.002	0.002	0.000	0.000	0.000	0.000
478	A	647	LEU	0	-0.018	-0.017	27.257	0.005	0.005	0.000	0.000	0.000	0.000
479	A	648	ALA	0	-0.035	-0.008	27.587	0.007	0.007	0.000	0.000	0.000	0.000
480	A	649	CYS	0	-0.073	-0.037	25.941	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	650	LYS	1	0.838	0.941	28.694	0.132	0.132	0.000	0.000	0.000	0.000
482	A	651	PHE	0	0.038	0.021	31.691	0.005	0.005	0.000	0.000	0.000	0.000
483	A	652	ASN	0	-0.026	-0.029	34.594	0.001	0.001	0.000	0.000	0.000	0.000
484	A	653	LYS	1	0.848	0.911	35.403	0.107	0.107	0.000	0.000	0.000	0.000
485	A	654	SER	0	0.046	0.021	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	655	GLU	-1	-0.812	-0.939	35.622	-0.122	-0.122	0.000	0.000	0.000	0.000
487	A	656	HIS	0	-0.064	-0.009	36.410	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	657	ILE	0	0.036	0.027	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	658	LYS	1	0.861	0.940	32.203	0.137	0.137	0.000	0.000	0.000	0.000
490	A	659	SER	0	-0.027	-0.041	31.674	-0.009	-0.009	0.000	0.000	0.000	0.000
491	A	660	SER	0	0.030	0.011	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	661	ALA	0	-0.020	-0.003	30.109	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	662	LEU	0	0.003	-0.002	26.297	-0.012	-0.012	0.000	0.000	0.000	0.000
494	A	663	ALA	0	-0.014	0.000	27.388	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	664	PHE	0	0.023	0.007	27.339	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	665	PHE	0	0.003	-0.003	20.343	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	666	SER	0	-0.054	-0.042	23.550	-0.022	-0.022	0.000	0.000	0.000	0.000
498	A	667	ALA	0	-0.040	-0.031	24.390	0.000	0.000	0.000	0.000	0.000	0.000
499	A	668	GLY	0	-0.049	-0.008	27.027	0.011	0.011	0.000	0.000	0.000	0.000
500	A	669	ILE	0	0.014	-0.009	28.244	0.001	0.001	0.000	0.000	0.000	0.000
501	A	670	PRO	0	0.031	0.006	31.194	0.007	0.007	0.000	0.000	0.000	0.000
502	A	671	GLY	0	0.011	0.014	32.359	0.004	0.004	0.000	0.000	0.000	0.000
503	A	672	VAL	0	-0.051	-0.019	33.091	0.005	0.005	0.000	0.000	0.000	0.000
504	A	673	VAL	0	-0.015	-0.011	28.030	0.000	0.000	0.000	0.000	0.000	0.000
505	A	674	GLU	-1	-0.825	-0.890	25.465	-0.071	-0.071	0.000	0.000	0.000	0.000
506	A	675	ILE	0	0.006	-0.005	21.370	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	676	LYS	1	0.844	0.917	20.119	0.053	0.053	0.000	0.000	0.000	0.000
508	A	677	PRO	0	0.000	0.022	15.781	0.003	0.003	0.000	0.000	0.000	0.000
509	A	678	LYS	1	0.913	0.951	17.433	0.104	0.104	0.000	0.000	0.000	0.000
510	A	679	SER	0	0.024	0.020	17.024	-0.013	-0.013	0.000	0.000	0.000	0.000
511	A	704	VAL	0	-0.036	-0.028	14.835	0.003	0.003	0.000	0.000	0.000	0.000
512	A	705	LEU	0	0.036	0.025	10.458	0.033	0.033	0.000	0.000	0.000	0.000
513	A	706	SER	0	-0.005	-0.031	14.832	0.033	0.033	0.000	0.000	0.000	0.000
514	A	707	PRO	0	-0.005	-0.015	17.697	-0.033	-0.033	0.000	0.000	0.000	0.000
515	A	708	ARG	1	0.900	0.950	18.497	0.224	0.224	0.000	0.000	0.000	0.000
516	A	709	PHE	0	-0.011	0.020	11.144	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	710	TYR	0	0.016	-0.003	13.664	-0.017	-0.017	0.000	0.000	0.000	0.000
518	A	711	GLY	0	0.044	0.025	17.264	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	712	SER	0	0.009	-0.018	17.242	0.015	0.015	0.000	0.000	0.000	0.000
520	A	713	ALA	0	0.011	0.003	14.407	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	714	LEU	0	-0.014	0.009	16.177	0.005	0.005	0.000	0.000	0.000	0.000
522	A	715	LEU	0	0.014	0.022	19.168	0.018	0.018	0.000	0.000	0.000	0.000
523	A	716	ILE	0	-0.001	-0.004	16.401	0.015	0.015	0.000	0.000	0.000	0.000
524	A	717	THR	0	0.001	-0.024	16.735	0.006	0.006	0.000	0.000	0.000	0.000
525	A	718	ARG	1	0.718	0.838	18.528	0.231	0.231	0.000	0.000	0.000	0.000
526	A	719	LEU	0	-0.033	-0.003	21.869	0.018	0.018	0.000	0.000	0.000	0.000
527	A	720	PHE	0	0.030	0.002	19.402	0.010	0.010	0.000	0.000	0.000	0.000
528	A	721	SER	0	-0.046	-0.038	21.061	0.009	0.009	0.000	0.000	0.000	0.000
529	A	722	GLN	0	-0.043	-0.023	22.019	0.011	0.011	0.000	0.000	0.000	0.000
530	A	723	ILE	0	0.052	0.033	21.863	0.007	0.007	0.000	0.000	0.000	0.000
531	A	724	TRP	0	-0.054	-0.018	12.883	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	725	GLU	-1	-0.805	-0.908	16.641	-0.245	-0.245	0.000	0.000	0.000	0.000
533	A	726	GLU	-1	-0.925	-0.950	20.042	-0.118	-0.118	0.000	0.000	0.000	0.000
534	A	727	ARG	1	0.797	0.886	22.195	0.073	0.073	0.000	0.000	0.000	0.000
535	A	728	VAL	0	0.006	0.019	21.901	0.002	0.002	0.000	0.000	0.000	0.000
536	A	729	PHE	0	0.012	0.001	23.795	0.003	0.003	0.000	0.000	0.000	0.000
537	A	730	VAL	0	-0.014	-0.004	27.747	0.012	0.012	0.000	0.000	0.000	0.000
538	A	744	GLY	0	0.048	0.031	33.302	0.003	0.003	0.000	0.000	0.000	0.000
539	A	745	ILE	0	-0.039	-0.012	27.733	0.000	0.000	0.000	0.000	0.000	0.000
540	A	746	SER	0	-0.039	-0.032	26.435	0.003	0.003	0.000	0.000	0.000	0.000
541	A	747	ILE	0	0.004	0.018	26.283	0.003	0.003	0.000	0.000	0.000	0.000
542	A	748	THR	0	0.028	-0.001	30.109	0.000	0.000	0.000	0.000	0.000	0.000
543	A	749	ARG	1	0.861	0.917	31.599	0.110	0.110	0.000	0.000	0.000	0.000
544	A	750	PRO	0	0.077	0.029	32.059	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	751	GLN	0	0.029	0.043	29.358	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	752	VAL	0	0.005	0.011	27.087	-0.014	-0.014	0.000	0.000	0.000	0.000
547	A	753	GLU	-1	-0.801	-0.897	27.781	-0.139	-0.139	0.000	0.000	0.000	0.000
548	A	754	TYR	0	-0.017	0.004	27.978	-0.008	-0.008	0.000	0.000	0.000	0.000
549	A	755	TYR	0	0.017	0.007	24.331	-0.011	-0.011	0.000	0.000	0.000	0.000
550	A	756	LEU	0	0.025	0.015	24.906	-0.022	-0.022	0.000	0.000	0.000	0.000
551	A	757	SER	0	0.028	0.024	25.894	-0.011	-0.011	0.000	0.000	0.000	0.000
552	A	758	SER	0	-0.059	-0.040	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	759	ILE	0	-0.011	-0.010	18.955	-0.011	-0.011	0.000	0.000	0.000	0.000
554	A	760	SER	0	-0.027	-0.027	22.651	-0.025	-0.025	0.000	0.000	0.000	0.000
555	A	761	VAL	0	0.035	0.022	25.042	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	762	LEU	0	0.000	-0.004	21.416	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	763	ALA	0	0.009	-0.003	20.603	-0.020	-0.020	0.000	0.000	0.000	0.000
558	A	764	ASP	-1	-0.836	-0.920	21.598	-0.269	-0.269	0.000	0.000	0.000	0.000
559	A	765	PHE	0	-0.001	-0.003	22.763	0.010	0.010	0.000	0.000	0.000	0.000
560	A	766	PHE	0	0.002	-0.026	18.930	0.001	0.001	0.000	0.000	0.000	0.000
561	A	767	ASN	0	-0.050	-0.027	19.843	-0.048	-0.048	0.000	0.000	0.000	0.000
562	A	768	ILE	0	-0.021	-0.005	21.460	0.010	0.010	0.000	0.000	0.000	0.000
563	A	769	HIS	1	0.862	0.935	22.578	0.238	0.238	0.000	0.000	0.000	0.000
564	A	770	ARG	1	0.961	0.987	12.799	0.643	0.643	0.000	0.000	0.000	0.000
565	A	771	PRO	0	-0.012	-0.026	18.610	-0.014	-0.014	0.000	0.000	0.000	0.000
566	A	772	SER	0	-0.027	0.001	20.618	0.018	0.018	0.000	0.000	0.000	0.000
567	A	773	PHE	0	-0.013	-0.015	17.581	0.017	0.017	0.000	0.000	0.000	0.000
568	A	774	VAL	0	-0.012	0.010	13.173	-0.059	-0.059	0.000	0.000	0.000	0.000
569	A	775	SER	0	-0.042	-0.011	14.063	0.101	0.101	0.000	0.000	0.000	0.000
570	A	786	THR	0	0.004	-0.017	12.950	-0.007	-0.007	0.000	0.000	0.000	0.000
571	A	787	ALA	0	0.001	-0.025	12.974	-0.008	-0.008	0.000	0.000	0.000	0.000
572	A	788	SER	0	0.029	0.013	14.149	-0.061	-0.061	0.000	0.000	0.000	0.000
573	A	789	ASP	-1	-0.831	-0.900	11.324	-0.020	-0.020	0.000	0.000	0.000	0.000
574	A	790	ALA	0	0.011	0.011	9.384	-0.095	-0.095	0.000	0.000	0.000	0.000
575	A	791	GLU	-1	-0.774	-0.867	9.973	-0.466	-0.466	0.000	0.000	0.000	0.000
576	A	792	SER	0	-0.007	0.003	12.145	-0.142	-0.142	0.000	0.000	0.000	0.000
577	A	793	ILE	0	0.015	-0.001	5.652	-0.148	-0.148	0.000	0.000	0.000	0.000
578	A	794	ALA	0	0.017	0.012	8.239	-0.372	-0.372	0.000	0.000	0.000	0.000
579	A	795	MET	0	-0.003	0.002	9.118	-0.077	-0.077	0.000	0.000	0.000	0.000
580	A	796	ASN	0	0.028	0.025	8.701	0.242	0.242	0.000	0.000	0.000	0.000
581	A	797	ALA	0	-0.032	-0.010	7.334	-0.004	-0.004	0.000	0.000	0.000	0.000
582	A	798	LEU	0	0.015	0.012	9.408	0.091	0.091	0.000	0.000	0.000	0.000
583	A	799	ILE	0	0.008	0.001	12.360	0.085	0.085	0.000	0.000	0.000	0.000
584	A	800	LEU	0	-0.022	-0.003	9.973	0.072	0.072	0.000	0.000	0.000	0.000
585	A	801	LEU	0	0.019	0.007	11.212	0.090	0.090	0.000	0.000	0.000	0.000
586	A	802	ILE	0	-0.018	0.000	13.078	0.101	0.101	0.000	0.000	0.000	0.000
587	A	803	ASN	0	-0.010	-0.023	16.505	0.113	0.113	0.000	0.000	0.000	0.000
588	A	804	SER	0	-0.032	-0.018	14.165	0.072	0.072	0.000	0.000	0.000	0.000
589	A	805	ILE	0	-0.030	-0.010	15.691	0.056	0.056	0.000	0.000	0.000	0.000
590	A	806	LYS	1	0.844	0.938	18.196	0.317	0.317	0.000	0.000	0.000	0.000
591	A	807	ASP	-1	-0.803	-0.895	19.261	-0.302	-0.302	0.000	0.000	0.000	0.000
592	A	808	ALA	0	-0.058	-0.021	18.758	0.035	0.035	0.000	0.000	0.000	0.000
593	A	809	LEU	0	0.008	-0.013	20.819	0.032	0.032	0.000	0.000	0.000	0.000
594	A	810	SER	0	0.003	-0.010	23.649	0.027	0.027	0.000	0.000	0.000	0.000
595	A	811	LEU	0	-0.046	-0.014	22.344	0.018	0.018	0.000	0.000	0.000	0.000
596	A	812	ILE	0	-0.019	-0.009	23.970	0.018	0.018	0.000	0.000	0.000	0.000
597	A	813	ASN	0	0.013	-0.004	26.746	0.017	0.017	0.000	0.000	0.000	0.000
598	A	814	VAL	0	-0.002	0.009	29.034	0.011	0.011	0.000	0.000	0.000	0.000
599	A	815	PHE	0	-0.029	-0.024	25.744	0.009	0.009	0.000	0.000	0.000	0.000
600	A	816	TYR	0	-0.032	-0.045	30.407	0.013	0.013	0.000	0.000	0.000	0.000
601	A	817	GLU	-1	-0.910	-0.928	33.146	-0.116	-0.116	0.000	0.000	0.000	0.000
602	A	818	ASP	-1	-0.830	-0.908	35.557	-0.069	-0.069	0.000	0.000	0.000	0.000
603	A	819	ILE	0	0.022	0.007	33.028	0.000	0.000	0.000	0.000	0.000	0.000
604	A	820	ASP	-1	-0.872	-0.937	35.866	-0.069	-0.069	0.000	0.000	0.000	0.000
605	A	821	ALA	0	-0.003	0.011	38.257	0.004	0.004	0.000	0.000	0.000	0.000
606	A	822	PHE	0	0.008	0.005	28.597	0.001	0.001	0.000	0.000	0.000	0.000
607	A	823	LYS	1	0.889	0.923	34.129	0.074	0.074	0.000	0.000	0.000	0.000
608	A	824	SER	0	-0.038	-0.025	35.587	0.005	0.005	0.000	0.000	0.000	0.000
609	A	825	LEU	0	0.005	0.012	32.695	0.004	0.004	0.000	0.000	0.000	0.000
610	A	826	LEU	0	-0.001	-0.004	29.776	0.003	0.003	0.000	0.000	0.000	0.000
611	A	827	ASN	0	-0.026	-0.012	33.174	0.005	0.005	0.000	0.000	0.000	0.000
612	A	828	THR	0	-0.039	-0.036	36.214	0.004	0.004	0.000	0.000	0.000	0.000
613	A	829	LEU	0	0.003	0.013	30.863	0.005	0.005	0.000	0.000	0.000	0.000
614	A	830	MET	0	-0.021	0.009	27.783	0.003	0.003	0.000	0.000	0.000	0.000
615	A	831	GLY	0	0.011	0.002	32.861	0.003	0.003	0.000	0.000	0.000	0.000
616	A	832	ALA	0	-0.029	-0.015	36.425	0.004	0.004	0.000	0.000	0.000	0.000
617	A	833	GLY	0	-0.045	-0.025	37.681	0.002	0.002	0.000	0.000	0.000	0.000
618	A	834	GLY	0	0.002	0.004	36.395	0.003	0.003	0.000	0.000	0.000	0.000
619	A	835	VAL	0	-0.023	-0.029	31.654	0.001	0.001	0.000	0.000	0.000	0.000
620	A	836	TYR	0	0.017	0.032	30.297	0.005	0.005	0.000	0.000	0.000	0.000
621	A	837	ASP	-1	-0.756	-0.848	28.464	-0.011	-0.011	0.000	0.000	0.000	0.000
622	A	838	SER	0	0.000	-0.013	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	839	LYS	1	0.900	0.937	23.644	-0.006	-0.006	0.000	0.000	0.000	0.000
624	A	840	THR	0	-0.026	-0.053	24.757	-0.008	-0.008	0.000	0.000	0.000	0.000
625	A	841	ARG	1	0.847	0.928	25.891	0.021	0.021	0.000	0.000	0.000	0.000
626	A	842	GLU	-1	-0.906	-0.931	26.035	-0.020	-0.020	0.000	0.000	0.000	0.000
627	A	843	TYR	0	-0.051	-0.040	17.515	0.002	0.002	0.000	0.000	0.000	0.000
628	A	844	PHE	0	0.020	-0.005	22.904	-0.013	-0.013	0.000	0.000	0.000	0.000
629	A	845	PHE	0	0.004	-0.007	24.634	-0.011	-0.011	0.000	0.000	0.000	0.000
630	A	846	ASP	-1	-0.825	-0.885	21.392	-0.082	-0.082	0.000	0.000	0.000	0.000
631	A	847	LEU	0	-0.021	0.014	19.231	-0.012	-0.012	0.000	0.000	0.000	0.000
632	A	848	LYS	1	0.805	0.888	18.164	0.119	0.119	0.000	0.000	0.000	0.000
633	A	849	PHE	0	0.042	0.016	18.869	-0.019	-0.019	0.000	0.000	0.000	0.000
634	A	850	HIS	1	0.844	0.901	13.996	0.225	0.225	0.000	0.000	0.000	0.000
635	A	851	ASP	-1	-0.853	-0.919	14.325	-0.228	-0.228	0.000	0.000	0.000	0.000
636	A	852	LEU	0	-0.007	-0.014	15.912	0.004	0.004	0.000	0.000	0.000	0.000
637	A	853	PHE	0	0.010	0.014	14.703	-0.020	-0.020	0.000	0.000	0.000	0.000
638	A	854	THR	0	0.000	0.009	9.675	-0.194	-0.194	0.000	0.000	0.000	0.000
639	A	855	PRO	0	-0.028	0.015	11.956	0.075	0.075	0.000	0.000	0.000	0.000
640	A	856	ASN	0	0.041	0.027	12.521	-0.016	-0.016	0.000	0.000	0.000	0.000
641	A	857	ALA	0	0.038	0.006	13.402	-0.016	-0.016	0.000	0.000	0.000	0.000
642	A	858	LYS	1	0.832	0.922	15.656	0.037	0.037	0.000	0.000	0.000	0.000
643	A	859	THR	0	0.059	0.018	16.579	0.000	0.000	0.000	0.000	0.000	0.000
644	A	860	LYS	1	0.909	0.959	15.297	0.365	0.365	0.000	0.000	0.000	0.000
645	A	861	GLN	0	-0.031	-0.006	18.451	0.011	0.011	0.000	0.000	0.000	0.000
646	A	862	LEU	0	0.060	0.025	21.410	0.004	0.004	0.000	0.000	0.000	0.000
647	A	863	ILE	0	0.001	0.006	20.725	0.002	0.002	0.000	0.000	0.000	0.000
648	A	864	LYS	1	0.893	0.952	22.529	0.123	0.123	0.000	0.000	0.000	0.000
649	A	865	GLU	-1	-0.841	-0.938	24.352	-0.060	-0.060	0.000	0.000	0.000	0.000
650	A	866	ILE	0	0.026	0.015	25.801	0.004	0.004	0.000	0.000	0.000	0.000
651	A	867	LEU	0	-0.025	-0.017	24.167	0.002	0.002	0.000	0.000	0.000	0.000
652	A	868	ILE	0	-0.025	-0.012	27.329	0.003	0.003	0.000	0.000	0.000	0.000
653	A	869	GLU	-1	-0.833	-0.914	30.248	-0.060	-0.060	0.000	0.000	0.000	0.000
654	A	870	VAL	0	-0.071	-0.039	30.565	0.004	0.004	0.000	0.000	0.000	0.000
655	A	871	VAL	0	-0.022	-0.014	32.016	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	872	ASN	0	-0.079	-0.043	33.691	0.003	0.003	0.000	0.000	0.000	0.000
657	A	873	ALA	0	-0.011	0.007	36.177	0.006	0.006	0.000	0.000	0.000	0.000
658	A	874	ASN	0	-0.033	-0.019	37.157	-0.006	-0.006	0.000	0.000	0.000	0.000
659	A	875	ILE	0	-0.029	-0.010	34.721	0.001	0.001	0.000	0.000	0.000	0.000
660	A	876	ALA	0	0.002	-0.002	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	877	SER	0	0.031	0.007	35.758	0.004	0.004	0.000	0.000	0.000	0.000
662	A	878	GLY	0	-0.010	0.006	38.076	-0.003	-0.003	0.000	0.000	0.000	0.000
663	A	879	THR	0	0.038	0.011	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	880	SER	0	-0.025	-0.026	33.129	-0.007	-0.007	0.000	0.000	0.000	0.000
665	A	881	ALA	0	0.014	0.000	32.068	-0.008	-0.008	0.000	0.000	0.000	0.000
666	A	882	ASP	-1	-0.901	-0.948	32.401	-0.106	-0.106	0.000	0.000	0.000	0.000
667	A	883	TYR	0	-0.007	-0.011	24.633	-0.008	-0.008	0.000	0.000	0.000	0.000
668	A	884	ILE	0	0.025	0.019	28.008	-0.014	-0.014	0.000	0.000	0.000	0.000
669	A	885	VAL	0	0.005	-0.008	27.822	-0.008	-0.008	0.000	0.000	0.000	0.000
670	A	886	ASN	0	-0.070	-0.022	26.360	0.008	0.008	0.000	0.000	0.000	0.000
671	A	887	VAL	0	0.051	0.018	23.010	-0.014	-0.014	0.000	0.000	0.000	0.000
672	A	888	LEU	0	-0.057	-0.030	23.239	-0.019	-0.019	0.000	0.000	0.000	0.000
673	A	889	LYS	1	0.905	0.956	23.574	0.171	0.171	0.000	0.000	0.000	0.000
674	A	890	GLU	-1	-0.953	-0.968	21.481	-0.240	-0.240	0.000	0.000	0.000	0.000
675	A	891	ARG	1	0.849	0.924	18.181	0.285	0.285	0.000	0.000	0.000	0.000
676	A	892	PHE	0	-0.031	0.000	18.567	0.009	0.009	0.000	0.000	0.000	0.000

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