FMO DATABASE

FMODB ID: 89GRY

Calculation Name: 4N5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N5C

Chain ID: A

ChEMBL ID:

UniProt ID: P46951

Base Structure: X-ray

Registration Date: 2023-09-22

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	760
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20092290.500819
FMO2-HF: Nuclear repulsion	19780583.348789
FMO2-HF: Total energy	-311707.15203
FMO2-MP2: Total energy	-312616.713696

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-20.781	-13.451	1.598	-4.216	-4.714	-0.022

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.008

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	16	ILE	0	0.032	0.029	3.818	-2.534	0.095	-0.012	-1.300	-1.317	0.001
4	A	17	ILE	0	0.008	0.010	2.431	-1.068	0.474	1.038	-0.997	-1.584	-0.002
5	A	18	ASP	-1	-0.869	-0.937	2.683	-18.090	-14.982	0.573	-1.917	-1.765	-0.021
6	A	19	VAL	0	-0.023	-0.001	5.265	1.110	1.161	-0.001	-0.002	-0.048	0.000
7	A	20	VAL	0	0.032	0.018	8.046	0.424	0.424	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.753	-0.870	6.637	-2.963	-2.963	0.000	0.000	0.000	0.000
9	A	22	GLN	0	-0.008	0.000	8.915	0.285	0.285	0.000	0.000	0.000	0.000
10	A	23	ALA	0	-0.002	0.010	11.122	0.288	0.288	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.004	-0.011	11.179	0.214	0.214	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.917	0.953	10.255	1.939	1.939	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.028	0.009	14.454	0.144	0.144	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.755	0.890	16.601	0.625	0.625	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.042	-0.022	15.714	0.086	0.086	0.000	0.000	0.000	0.000
16	A	29	LEU	0	-0.015	-0.008	17.936	0.081	0.081	0.000	0.000	0.000	0.000
17	A	30	GLY	0	-0.019	-0.021	20.763	0.057	0.057	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.006	0.018	20.853	0.041	0.041	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.021	-0.021	21.832	0.005	0.005	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.026	-0.012	20.520	0.049	0.049	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.049	-0.023	16.645	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	35	ASN	0	-0.001	-0.008	15.887	0.079	0.079	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.030	-0.062	12.422	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	37	GLY	0	-0.018	0.001	11.441	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	38	PHE	0	-0.003	0.001	10.048	0.095	0.095	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.866	-0.919	15.307	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	40	SER	0	0.011	-0.021	18.030	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.032	-0.015	13.469	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	42	ASP	-1	-0.739	-0.857	16.539	-0.662	-0.662	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.016	0.005	18.732	0.021	0.021	0.000	0.000	0.000	0.000
31	A	44	VAL	0	-0.044	-0.025	19.457	0.016	0.016	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.008	0.011	15.664	0.009	0.009	0.000	0.000	0.000	0.000
33	A	46	ASN	0	0.012	0.009	20.394	0.037	0.037	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.004	0.005	23.328	0.018	0.018	0.000	0.000	0.000	0.000
35	A	48	GLN	0	0.051	0.022	20.514	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.004	0.025	23.304	0.014	0.014	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.811	0.862	24.903	0.264	0.264	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.028	-0.009	27.422	0.024	0.024	0.000	0.000	0.000	0.000
39	A	52	HIS	0	0.011	-0.012	23.362	0.003	0.003	0.000	0.000	0.000	0.000
40	A	53	TYR	0	-0.026	-0.019	28.228	0.015	0.015	0.000	0.000	0.000	0.000
41	A	54	HIS	0	-0.033	-0.039	30.246	0.025	0.025	0.000	0.000	0.000	0.000
42	A	55	VAL	0	-0.062	-0.029	30.764	0.013	0.013	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.007	0.003	27.938	0.004	0.004	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.042	0.035	31.409	0.005	0.005	0.000	0.000	0.000	0.000
45	A	58	SER	0	-0.062	-0.041	33.624	0.021	0.021	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.014	-0.004	35.555	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.007	0.005	37.708	0.003	0.003	0.000	0.000	0.000	0.000
48	A	61	PRO	0	0.046	0.031	35.080	0.004	0.004	0.000	0.000	0.000	0.000
49	A	62	ALA	0	0.044	0.023	37.230	0.008	0.008	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.955	0.962	39.561	0.113	0.113	0.000	0.000	0.000	0.000
51	A	64	PRO	0	0.016	0.015	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	65	VAL	0	0.051	0.030	34.888	0.000	0.000	0.000	0.000	0.000	0.000
53	A	66	CYS	0	-0.030	-0.016	35.647	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.807	-0.885	35.990	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.017	-0.006	34.916	0.003	0.003	0.000	0.000	0.000	0.000
56	A	69	LEU	0	0.088	0.050	30.456	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	LEU	0	-0.031	0.014	31.705	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.861	0.911	33.302	0.114	0.114	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.767	-0.831	28.739	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.010	-0.017	28.605	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	74	GLN	0	-0.018	-0.022	28.900	0.009	0.009	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.060	-0.031	30.943	0.017	0.017	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.044	0.035	23.908	0.010	0.010	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.921	-0.977	26.153	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	78	LYS	1	0.906	0.955	26.831	0.109	0.109	0.000	0.000	0.000	0.000
66	A	79	ASN	0	-0.060	-0.036	27.755	0.024	0.024	0.000	0.000	0.000	0.000
67	A	80	MET	0	0.010	0.011	22.403	0.003	0.003	0.000	0.000	0.000	0.000
68	A	81	SER	0	-0.051	-0.020	23.178	0.011	0.011	0.000	0.000	0.000	0.000
69	A	82	MET	0	-0.046	-0.014	25.452	0.017	0.017	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.064	-0.024	21.241	0.020	0.020	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.905	-0.965	20.526	0.055	0.055	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.835	-0.914	16.645	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.040	-0.026	15.694	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.076	-0.029	15.720	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.912	-0.956	13.747	0.328	0.328	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.036	-0.017	7.543	0.176	0.176	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.021	-0.003	12.376	-0.129	-0.129	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-1.011	-0.997	8.257	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.002	-0.001	8.825	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	93	THR	0	-0.005	-0.004	12.846	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.953	0.962	15.994	0.163	0.163	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.010	0.001	12.863	0.001	0.001	0.000	0.000	0.000	0.000
83	A	96	VAL	0	0.047	0.016	16.285	0.007	0.007	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.885	-0.937	18.528	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	98	LYS	1	0.798	0.881	16.636	0.525	0.525	0.000	0.000	0.000	0.000
86	A	99	ILE	0	0.009	0.021	17.304	0.026	0.026	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.036	0.033	21.680	0.025	0.025	0.000	0.000	0.000	0.000
88	A	101	PHE	0	-0.001	-0.018	24.368	0.028	0.028	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.005	-0.010	24.074	0.044	0.044	0.000	0.000	0.000	0.000
90	A	103	CYS	0	-0.037	-0.019	24.685	0.014	0.014	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.008	-0.010	27.580	0.020	0.020	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.001	-0.001	29.514	0.017	0.017	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.010	-0.002	28.708	0.016	0.016	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.010	0.010	30.878	0.016	0.016	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.010	-0.025	33.034	0.015	0.015	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.001	0.003	34.869	0.010	0.010	0.000	0.000	0.000	0.000
97	A	110	HIS	0	0.014	-0.003	34.289	0.018	0.018	0.000	0.000	0.000	0.000
98	A	111	ARG	1	0.771	0.867	37.723	0.131	0.131	0.000	0.000	0.000	0.000
99	A	112	GLY	0	0.004	0.003	39.765	0.009	0.009	0.000	0.000	0.000	0.000
100	A	113	GLN	0	-0.051	-0.018	38.678	0.004	0.004	0.000	0.000	0.000	0.000
101	A	114	PHE	0	0.078	0.029	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.015	0.007	37.747	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.836	-0.898	35.216	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.021	0.012	33.743	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	118	GLN	0	0.046	0.017	32.799	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.818	0.897	32.868	0.094	0.094	0.000	0.000	0.000	0.000
107	A	120	CYS	0	-0.024	0.006	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.044	0.023	28.316	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.001	-0.007	28.276	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	123	HIS	0	-0.071	-0.016	26.017	0.012	0.012	0.000	0.000	0.000	0.000
111	A	124	SER	0	0.045	0.007	24.185	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	125	LEU	0	-0.002	0.013	23.655	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.912	0.950	24.756	0.123	0.123	0.000	0.000	0.000	0.000
114	A	127	ILE	0	0.036	0.033	19.869	0.006	0.006	0.000	0.000	0.000	0.000
115	A	128	HIS	0	-0.017	-0.010	19.915	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.001	-0.010	20.233	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.072	-0.022	20.998	0.036	0.036	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.004	0.008	15.082	0.004	0.004	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.009	0.004	14.550	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.016	0.001	12.136	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	134	GLN	0	0.038	0.027	7.649	0.065	0.065	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.884	0.936	8.405	0.374	0.374	0.000	0.000	0.000	0.000
123	A	136	THR	0	0.024	-0.018	5.132	0.394	0.394	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.059	0.015	8.165	0.279	0.279	0.000	0.000	0.000	0.000
125	A	138	LEU	0	-0.065	-0.018	9.293	0.256	0.256	0.000	0.000	0.000	0.000
126	A	139	MET	0	0.071	0.030	9.147	0.384	0.384	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.906	-0.942	11.049	-0.484	-0.484	0.000	0.000	0.000	0.000
128	A	141	GLN	0	0.015	0.022	13.494	0.227	0.227	0.000	0.000	0.000	0.000
129	A	142	TYR	0	0.066	0.018	14.232	0.131	0.131	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.803	-0.905	15.212	-0.467	-0.467	0.000	0.000	0.000	0.000
131	A	144	ARG	1	0.781	0.856	17.018	0.618	0.618	0.000	0.000	0.000	0.000
132	A	145	TYR	0	-0.033	-0.044	18.691	0.061	0.061	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.014	0.001	17.834	0.068	0.068	0.000	0.000	0.000	0.000
134	A	147	ILE	0	-0.007	0.001	21.298	0.059	0.059	0.000	0.000	0.000	0.000
135	A	148	VAL	0	0.026	0.014	23.307	0.045	0.045	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.747	-0.821	24.232	-0.348	-0.348	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.062	-0.034	25.291	0.045	0.045	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.023	-0.001	27.101	0.027	0.027	0.000	0.000	0.000	0.000
139	A	152	TYR	0	0.027	0.018	29.051	0.028	0.028	0.000	0.000	0.000	0.000
140	A	153	TYR	0	0.062	0.015	29.899	0.027	0.027	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.757	0.835	27.923	0.241	0.241	0.000	0.000	0.000	0.000
142	A	155	GLY	0	-0.018	-0.003	33.139	0.014	0.014	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.037	-0.023	34.111	0.012	0.012	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.064	-0.017	35.424	0.011	0.011	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.072	-0.032	37.812	0.010	0.010	0.000	0.000	0.000	0.000
146	A	159	GLN	0	0.026	-0.002	40.162	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.920	-0.944	42.932	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.043	0.008	42.032	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	162	ASN	0	0.010	0.001	41.567	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	163	ILE	0	-0.003	0.004	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	164	MET	0	0.008	0.019	37.164	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	165	GLN	0	0.005	-0.004	36.802	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.034	-0.011	37.302	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.015	0.009	32.983	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.005	0.005	32.727	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	169	TYR	0	0.010	-0.007	32.567	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.859	0.921	33.214	0.128	0.128	0.000	0.000	0.000	0.000
158	A	171	GLU	-1	-0.737	-0.831	28.949	-0.222	-0.222	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.009	0.000	27.294	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.007	-0.008	27.480	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.067	-0.012	27.402	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	175	HIS	0	-0.013	-0.016	23.593	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	176	VAL	0	-0.029	-0.010	22.708	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.836	-0.892	22.371	-0.338	-0.338	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.045	-0.039	22.686	0.022	0.022	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.038	-0.015	24.707	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	180	PRO	0	-0.026	0.009	21.568	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	181	PRO	0	0.047	0.008	17.874	0.032	0.032	0.000	0.000	0.000	0.000
169	A	182	GLU	-1	-0.785	-0.870	21.127	-0.372	-0.372	0.000	0.000	0.000	0.000
170	A	183	SER	0	-0.015	-0.029	18.312	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.052	-0.032	18.879	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.093	0.037	20.285	0.049	0.049	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.008	0.002	20.556	0.046	0.046	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.013	-0.002	20.292	0.043	0.043	0.000	0.000	0.000	0.000
175	A	188	PHE	0	-0.004	-0.001	23.397	0.053	0.053	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.806	-0.882	25.988	-0.264	-0.264	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.064	-0.049	25.252	0.044	0.044	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.008	0.008	25.841	0.027	0.027	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.017	-0.013	29.126	0.031	0.031	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.035	0.021	30.417	0.027	0.027	0.000	0.000	0.000	0.000
181	A	194	ILE	0	0.027	0.011	29.512	0.022	0.022	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.005	-0.006	32.652	0.019	0.019	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.001	0.009	35.057	0.016	0.016	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.779	0.884	36.087	0.207	0.207	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.024	0.002	34.673	0.012	0.012	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.912	0.976	38.805	0.124	0.124	0.000	0.000	0.000	0.000
187	A	200	PHE	0	0.039	0.015	37.617	0.004	0.004	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.054	-0.027	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.032	-0.040	43.698	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	ILE	0	0.051	0.021	39.051	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	204	GLN	0	-0.012	0.013	40.900	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.673	-0.828	42.481	-0.126	-0.126	0.000	0.000	0.000	0.000
193	A	206	LEU	0	-0.018	0.011	36.394	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.024	0.007	37.929	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.949	-0.976	38.822	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.123	-0.077	39.437	0.003	0.003	0.000	0.000	0.000	0.000
197	A	210	PHE	0	0.006	-0.004	32.549	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.883	0.961	35.479	0.112	0.112	0.000	0.000	0.000	0.000
199	A	212	THR	0	0.011	0.008	33.053	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	THR	0	-0.012	-0.014	35.603	0.005	0.005	0.000	0.000	0.000	0.000
201	A	214	VAL	0	0.026	0.001	36.178	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	215	GLU	-1	-0.822	-0.909	36.376	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	216	ASN	0	0.019	0.016	30.214	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	217	PRO	0	0.049	0.023	29.643	0.004	0.004	0.000	0.000	0.000	0.000
205	A	218	PHE	0	0.103	0.049	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	219	ILE	0	-0.001	-0.002	30.200	0.003	0.003	0.000	0.000	0.000	0.000
207	A	220	LEU	0	-0.020	-0.011	33.754	0.007	0.007	0.000	0.000	0.000	0.000
208	A	221	PHE	0	0.025	0.014	27.708	0.008	0.008	0.000	0.000	0.000	0.000
209	A	222	LEU	0	0.011	0.012	30.287	0.004	0.004	0.000	0.000	0.000	0.000
210	A	223	TYR	0	0.000	-0.004	33.540	0.011	0.011	0.000	0.000	0.000	0.000
211	A	224	MET	0	-0.033	-0.011	34.929	0.011	0.011	0.000	0.000	0.000	0.000
212	A	225	ILE	0	0.021	0.023	30.331	0.005	0.005	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.834	0.916	34.970	0.175	0.175	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.819	0.910	38.210	0.157	0.157	0.000	0.000	0.000	0.000
215	A	228	PHE	0	0.011	0.003	35.299	0.007	0.007	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.043	-0.034	34.961	0.011	0.011	0.000	0.000	0.000	0.000
217	A	230	SER	0	-0.100	-0.047	39.220	0.009	0.009	0.000	0.000	0.000	0.000
218	A	231	PRO	0	0.059	0.040	42.053	0.007	0.007	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.008	-0.012	44.530	0.005	0.005	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.913	0.959	46.419	0.132	0.132	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.884	0.935	46.112	0.127	0.127	0.000	0.000	0.000	0.000
222	A	235	HIS	0	-0.016	-0.020	45.167	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	236	ILE	0	0.033	0.021	45.623	0.005	0.005	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.809	-0.892	45.842	-0.131	-0.131	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.017	-0.020	43.252	0.004	0.004	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.720	-0.802	42.969	-0.139	-0.139	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.780	-0.899	43.438	-0.107	-0.107	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.093	-0.024	42.858	0.004	0.004	0.000	0.000	0.000	0.000
229	A	242	TYR	0	0.038	0.008	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.041	0.035	39.727	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.846	0.912	41.475	0.105	0.105	0.000	0.000	0.000	0.000
232	A	245	PHE	0	0.006	-0.005	37.947	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	GLY	0	0.075	0.037	36.972	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	247	GLN	0	-0.002	-0.019	37.803	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	ASN	0	-0.069	-0.044	39.233	0.007	0.007	0.000	0.000	0.000	0.000
236	A	249	VAL	0	-0.026	-0.009	33.095	0.003	0.003	0.000	0.000	0.000	0.000
237	A	250	LEU	0	0.015	0.018	35.282	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	LEU	0	-0.077	-0.031	36.986	0.006	0.006	0.000	0.000	0.000	0.000
239	A	252	LYS	1	0.799	0.907	34.748	0.144	0.144	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.053	0.054	32.533	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.817	0.904	30.622	0.119	0.119	0.000	0.000	0.000	0.000
242	A	255	PHE	0	0.023	0.017	30.445	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	256	PRO	0	-0.043	0.004	26.455	0.012	0.012	0.000	0.000	0.000	0.000
244	A	257	THR	0	-0.036	-0.066	28.499	0.010	0.010	0.000	0.000	0.000	0.000
245	A	258	ALA	0	-0.010	-0.024	25.935	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	259	SER	0	-0.035	-0.011	23.517	0.006	0.006	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.825	-0.868	24.035	-0.108	-0.108	0.000	0.000	0.000	0.000
248	A	261	THR	0	0.031	0.015	20.277	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	262	ASN	0	-0.015	-0.028	23.516	0.043	0.043	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.803	-0.905	25.316	-0.196	-0.196	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.881	-0.942	22.605	-0.298	-0.298	0.000	0.000	0.000	0.000
252	A	265	ALA	0	-0.030	-0.009	26.240	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	266	LEU	0	0.006	-0.014	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	267	GLU	-1	-0.753	-0.836	24.076	-0.302	-0.302	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.003	0.007	26.352	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	269	PHE	0	-0.011	-0.027	27.523	0.001	0.001	0.000	0.000	0.000	0.000
257	A	270	ASN	0	-0.010	-0.027	29.497	0.011	0.011	0.000	0.000	0.000	0.000
258	A	271	VAL	0	0.042	0.032	25.185	0.003	0.003	0.000	0.000	0.000	0.000
259	A	272	PHE	0	-0.036	-0.021	28.583	0.005	0.005	0.000	0.000	0.000	0.000
260	A	273	LEU	0	-0.024	-0.014	31.487	0.009	0.009	0.000	0.000	0.000	0.000
261	A	274	GLN	0	-0.034	-0.007	26.632	0.003	0.003	0.000	0.000	0.000	0.000
262	A	275	TYR	0	0.025	0.008	27.351	0.015	0.015	0.000	0.000	0.000	0.000
263	A	276	TYR	0	-0.092	-0.071	33.006	0.013	0.013	0.000	0.000	0.000	0.000
264	A	277	PHE	0	0.063	0.010	35.678	0.010	0.010	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.856	0.935	31.884	0.274	0.274	0.000	0.000	0.000	0.000
266	A	279	PHE	0	-0.010	-0.015	36.362	0.011	0.011	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.052	-0.057	38.674	0.006	0.006	0.000	0.000	0.000	0.000
268	A	281	HIS	0	-0.018	0.000	39.401	0.002	0.002	0.000	0.000	0.000	0.000
269	A	282	ILE	0	0.000	-0.001	36.821	0.007	0.007	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.834	0.918	41.252	0.138	0.138	0.000	0.000	0.000	0.000
271	A	284	LYS	1	0.945	0.973	43.947	0.143	0.143	0.000	0.000	0.000	0.000
272	A	285	ILE	0	-0.053	-0.006	44.000	0.008	0.008	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.944	0.959	45.979	0.096	0.096	0.000	0.000	0.000	0.000
274	A	287	VAL	0	0.016	0.019	42.052	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	288	ASN	0	-0.002	0.015	45.429	0.006	0.006	0.000	0.000	0.000	0.000
276	A	289	PRO	0	0.030	-0.003	44.986	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	290	SER	0	-0.029	-0.022	45.319	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	291	TRP	0	0.009	-0.022	38.329	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	292	TYR	0	-0.004	0.005	40.448	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	293	ASN	0	0.003	-0.011	40.866	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.015	0.023	34.690	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	ILE	0	0.022	0.013	33.840	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	296	ILE	0	0.044	0.025	35.949	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	297	SER	0	0.008	-0.023	36.900	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	SER	0	-0.080	-0.044	33.046	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	299	MET	0	-0.044	-0.004	32.318	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	300	GLU	-1	-0.896	-0.910	33.269	-0.112	-0.112	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.759	0.858	33.523	0.125	0.125	0.000	0.000	0.000	0.000
289	A	302	THR	0	-0.027	-0.029	27.732	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	303	PHE	0	-0.001	-0.003	24.476	0.010	0.010	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.019	-0.003	22.395	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	305	SER	0	0.039	-0.002	24.364	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	306	ILE	0	0.024	0.018	20.792	0.020	0.020	0.000	0.000	0.000	0.000
294	A	307	GLU	-1	-0.747	-0.853	22.881	-0.413	-0.413	0.000	0.000	0.000	0.000
295	A	308	VAL	0	0.008	0.017	26.510	0.016	0.016	0.000	0.000	0.000	0.000
296	A	309	SER	0	-0.053	-0.030	27.955	0.023	0.023	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.779	0.886	27.162	0.362	0.362	0.000	0.000	0.000	0.000
298	A	311	THR	0	-0.039	-0.050	29.710	0.011	0.011	0.000	0.000	0.000	0.000
299	A	312	ALA	0	-0.001	-0.004	32.219	0.014	0.014	0.000	0.000	0.000	0.000
300	A	313	MET	0	-0.046	0.013	31.571	0.010	0.010	0.000	0.000	0.000	0.000
301	A	314	PHE	0	0.014	0.015	30.977	0.010	0.010	0.000	0.000	0.000	0.000
302	A	315	LEU	0	-0.010	0.012	35.889	0.012	0.012	0.000	0.000	0.000	0.000
303	A	316	PHE	0	0.003	-0.008	36.915	0.013	0.013	0.000	0.000	0.000	0.000
304	A	317	GLN	0	0.031	0.027	38.722	0.006	0.006	0.000	0.000	0.000	0.000
305	A	318	ASN	0	-0.024	-0.017	39.225	0.013	0.013	0.000	0.000	0.000	0.000
306	A	319	LEU	0	-0.010	-0.003	41.581	0.009	0.009	0.000	0.000	0.000	0.000
307	A	320	SER	0	-0.068	-0.031	43.267	0.008	0.008	0.000	0.000	0.000	0.000
308	A	321	ASP	-1	-0.791	-0.882	43.663	-0.132	-0.132	0.000	0.000	0.000	0.000
309	A	322	ASN	0	-0.048	-0.041	46.047	0.006	0.006	0.000	0.000	0.000	0.000
310	A	323	SER	0	-0.047	-0.013	47.908	0.007	0.007	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.029	-0.027	49.869	0.002	0.002	0.000	0.000	0.000	0.000
312	A	325	ASP	-1	-0.812	-0.880	52.254	-0.082	-0.082	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.690	-0.856	51.302	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	327	ILE	0	-0.010	0.009	50.563	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	328	LYS	1	0.880	0.940	48.335	0.083	0.083	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.827	0.925	46.833	0.103	0.103	0.000	0.000	0.000	0.000
317	A	330	LYS	1	0.880	0.923	45.796	0.086	0.086	0.000	0.000	0.000	0.000
318	A	331	THR	0	-0.049	-0.031	44.558	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.003	-0.014	42.344	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.842	0.922	39.527	0.145	0.145	0.000	0.000	0.000	0.000
321	A	334	ARG	1	0.857	0.892	40.309	0.105	0.105	0.000	0.000	0.000	0.000
322	A	335	GLU	-1	-0.897	-0.948	38.687	-0.139	-0.139	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.060	-0.037	36.749	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	337	ILE	0	0.001	0.009	35.246	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	338	LEU	0	0.000	0.003	34.334	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	339	ASN	0	-0.031	-0.037	32.400	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	340	PHE	0	0.051	0.026	29.492	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	341	VAL	0	0.043	0.009	29.562	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	342	ASN	0	-0.061	-0.023	28.935	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	343	PHE	0	0.043	0.011	24.978	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	344	VAL	0	-0.008	0.010	24.886	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	345	LYS	1	0.917	0.960	23.994	0.174	0.174	0.000	0.000	0.000	0.000
333	A	346	TYR	0	-0.054	-0.039	23.304	0.005	0.005	0.000	0.000	0.000	0.000
334	A	347	ASN	0	-0.005	-0.009	20.065	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.881	-0.942	19.235	-0.437	-0.437	0.000	0.000	0.000	0.000
336	A	349	LYS	1	0.874	0.924	18.967	0.209	0.209	0.000	0.000	0.000	0.000
337	A	350	TYR	0	-0.065	-0.056	13.359	0.075	0.075	0.000	0.000	0.000	0.000
338	A	351	TYR	0	-0.009	-0.010	14.402	-0.026	-0.026	0.000	0.000	0.000	0.000
339	A	352	GLN	0	-0.041	-0.003	14.723	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	353	LEU	0	-0.063	-0.045	13.977	0.042	0.042	0.000	0.000	0.000	0.000
341	A	354	HIS	0	-0.094	-0.034	12.667	0.148	0.148	0.000	0.000	0.000	0.000
342	A	355	ASP	-1	-0.822	-0.883	9.777	-1.731	-1.731	0.000	0.000	0.000	0.000
343	A	356	ASN	0	-0.038	-0.010	7.676	0.434	0.434	0.000	0.000	0.000	0.000
344	A	357	SER	0	0.004	-0.017	10.829	-0.082	-0.082	0.000	0.000	0.000	0.000
345	A	358	HIS	0	0.050	0.022	12.889	0.035	0.035	0.000	0.000	0.000	0.000
346	A	359	ARG	1	0.837	0.927	15.639	0.494	0.494	0.000	0.000	0.000	0.000
347	A	360	ASP	-1	-0.766	-0.891	16.815	-0.607	-0.607	0.000	0.000	0.000	0.000
348	A	361	ILE	0	0.043	0.022	19.237	0.063	0.063	0.000	0.000	0.000	0.000
349	A	362	ILE	0	0.007	0.016	20.901	0.051	0.051	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.021	-0.033	23.197	0.051	0.051	0.000	0.000	0.000	0.000
351	A	364	PHE	0	0.019	0.000	22.698	0.040	0.040	0.000	0.000	0.000	0.000
352	A	365	ILE	0	0.044	0.022	24.434	0.039	0.039	0.000	0.000	0.000	0.000
353	A	366	ASP	-1	-0.735	-0.841	26.970	-0.260	-0.260	0.000	0.000	0.000	0.000
354	A	367	ALA	0	-0.029	-0.008	27.926	0.027	0.027	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.018	-0.003	26.610	0.020	0.020	0.000	0.000	0.000	0.000
356	A	369	SER	0	-0.019	-0.025	30.615	0.020	0.020	0.000	0.000	0.000	0.000
357	A	370	PHE	0	0.008	0.004	32.682	0.018	0.018	0.000	0.000	0.000	0.000
358	A	371	ILE	0	0.014	0.005	32.944	0.017	0.017	0.000	0.000	0.000	0.000
359	A	372	LEU	0	-0.004	0.021	33.674	0.015	0.015	0.000	0.000	0.000	0.000
360	A	373	GLN	0	-0.073	-0.044	36.523	0.010	0.010	0.000	0.000	0.000	0.000
361	A	374	ASN	0	-0.062	-0.031	37.799	0.018	0.018	0.000	0.000	0.000	0.000
362	A	375	SER	0	-0.046	-0.025	38.224	0.007	0.007	0.000	0.000	0.000	0.000
363	A	376	SER	0	-0.004	-0.006	40.933	0.001	0.001	0.000	0.000	0.000	0.000
364	A	377	LYS	1	0.929	0.934	41.957	0.121	0.121	0.000	0.000	0.000	0.000
365	A	378	THR	0	-0.056	-0.028	43.035	0.003	0.003	0.000	0.000	0.000	0.000
366	A	379	ASP	-1	-0.793	-0.886	41.146	-0.131	-0.131	0.000	0.000	0.000	0.000
367	A	380	SER	0	-0.053	-0.039	39.949	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	381	ILE	0	-0.049	-0.016	37.898	0.007	0.007	0.000	0.000	0.000	0.000
369	A	382	GLU	-1	-0.764	-0.876	39.178	-0.112	-0.112	0.000	0.000	0.000	0.000
370	A	383	ASN	0	-0.046	-0.017	37.634	0.003	0.003	0.000	0.000	0.000	0.000
371	A	384	VAL	0	-0.068	-0.029	34.337	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	385	PHE	0	0.007	-0.001	34.081	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	386	ASP	-1	-0.744	-0.851	35.407	-0.137	-0.137	0.000	0.000	0.000	0.000
374	A	387	TYR	0	0.032	0.028	35.714	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	388	ASP	-1	-0.773	-0.874	36.659	-0.145	-0.145	0.000	0.000	0.000	0.000
376	A	389	ASN	0	-0.035	-0.033	33.192	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	390	THR	0	-0.043	-0.013	32.141	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	391	VAL	0	0.025	0.002	32.133	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	392	SER	0	-0.041	-0.032	32.998	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	393	THR	0	-0.021	-0.011	27.184	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	394	PHE	0	-0.008	0.007	28.058	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	395	ALA	0	0.028	0.018	28.869	-0.021	-0.021	0.000	0.000	0.000	0.000
383	A	396	THR	0	-0.034	-0.024	25.820	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	397	SER	0	-0.048	-0.036	24.451	-0.029	-0.029	0.000	0.000	0.000	0.000
385	A	398	LEU	0	0.024	0.017	24.479	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	399	ASN	0	0.002	0.002	26.123	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	400	SER	0	-0.003	-0.009	20.893	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	401	PHE	0	0.014	0.004	20.788	-0.039	-0.039	0.000	0.000	0.000	0.000
389	A	402	TYR	0	0.024	0.003	21.833	-0.038	-0.038	0.000	0.000	0.000	0.000
390	A	403	LYS	1	0.899	0.951	22.622	0.325	0.325	0.000	0.000	0.000	0.000
391	A	404	GLU	-1	-0.864	-0.891	15.407	-0.962	-0.962	0.000	0.000	0.000	0.000
392	A	405	TYR	0	-0.087	-0.088	15.231	-0.059	-0.059	0.000	0.000	0.000	0.000
393	A	406	ASN	0	-0.079	-0.038	19.509	0.061	0.061	0.000	0.000	0.000	0.000
394	A	407	LEU	0	-0.014	0.017	22.226	0.030	0.030	0.000	0.000	0.000	0.000
395	A	408	PRO	0	-0.007	-0.001	24.872	0.014	0.014	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.043	-0.035	28.481	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	410	MET	0	-0.009	-0.004	30.661	0.013	0.013	0.000	0.000	0.000	0.000
398	A	411	SER	0	-0.004	-0.025	34.474	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	412	GLN	0	-0.054	-0.051	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	SER	0	0.014	0.023	38.441	0.003	0.003	0.000	0.000	0.000	0.000
401	A	414	GLU	-1	-0.819	-0.891	36.594	-0.170	-0.170	0.000	0.000	0.000	0.000
402	A	415	SER	0	-0.049	-0.030	39.052	0.003	0.003	0.000	0.000	0.000	0.000
403	A	416	LEU	0	-0.017	0.003	40.717	0.002	0.002	0.000	0.000	0.000	0.000
404	A	417	ASP	-1	-0.831	-0.911	43.465	-0.110	-0.110	0.000	0.000	0.000	0.000
405	A	418	TRP	0	0.032	0.005	37.888	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	419	LEU	0	-0.027	-0.014	42.394	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.958	-0.968	43.909	-0.108	-0.108	0.000	0.000	0.000	0.000
408	A	421	ASN	0	-0.060	-0.034	39.429	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	422	SER	0	-0.066	-0.022	38.771	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	423	THR	0	-0.019	-0.020	34.456	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	424	ARG	1	0.880	0.944	34.604	0.207	0.207	0.000	0.000	0.000	0.000
412	A	425	CYS	0	-0.026	0.005	29.612	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	426	VAL	0	-0.034	-0.018	29.353	0.013	0.013	0.000	0.000	0.000	0.000
414	A	427	TYR	0	0.045	0.027	25.837	-0.022	-0.022	0.000	0.000	0.000	0.000
415	A	428	PRO	0	-0.002	0.015	23.922	0.028	0.028	0.000	0.000	0.000	0.000
416	A	429	GLY	0	0.060	0.028	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASN	0	-0.044	-0.028	24.939	0.013	0.013	0.000	0.000	0.000	0.000
418	A	431	ILE	0	0.025	0.025	22.716	0.011	0.011	0.000	0.000	0.000	0.000
419	A	432	SER	0	0.017	-0.002	27.126	0.007	0.007	0.000	0.000	0.000	0.000
420	A	433	LYS	1	0.814	0.902	30.234	0.225	0.225	0.000	0.000	0.000	0.000
421	A	434	VAL	0	-0.011	0.001	27.862	0.015	0.015	0.000	0.000	0.000	0.000
422	A	435	LEU	0	0.023	0.005	26.053	0.013	0.013	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.014	-0.011	30.338	0.017	0.017	0.000	0.000	0.000	0.000
424	A	437	ASN	0	-0.030	0.017	33.797	0.012	0.012	0.000	0.000	0.000	0.000
425	A	438	ALA	0	0.046	0.029	31.040	0.013	0.013	0.000	0.000	0.000	0.000
426	A	439	TRP	0	0.021	-0.008	29.669	0.019	0.019	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.022	-0.035	34.517	0.017	0.017	0.000	0.000	0.000	0.000
428	A	441	THR	0	-0.059	-0.037	35.489	0.010	0.010	0.000	0.000	0.000	0.000
429	A	442	LEU	0	-0.033	-0.004	32.915	0.010	0.010	0.000	0.000	0.000	0.000
430	A	443	TYR	0	0.003	-0.011	36.482	0.009	0.009	0.000	0.000	0.000	0.000
431	A	444	GLU	-1	-0.827	-0.899	39.697	-0.132	-0.132	0.000	0.000	0.000	0.000
432	A	445	ILE	0	-0.045	-0.006	38.691	0.009	0.009	0.000	0.000	0.000	0.000
433	A	446	ARG	1	0.936	0.968	35.287	0.183	0.183	0.000	0.000	0.000	0.000
434	A	447	LYS	1	0.831	0.914	41.501	0.137	0.137	0.000	0.000	0.000	0.000
435	A	448	TYR	0	0.004	-0.007	44.465	0.003	0.003	0.000	0.000	0.000	0.000
436	A	449	GLN	0	0.010	0.005	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	450	LEU	0	0.067	0.035	44.955	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	451	ASP	-1	-0.855	-0.917	43.073	-0.111	-0.111	0.000	0.000	0.000	0.000
439	A	452	PHE	0	-0.017	-0.013	37.609	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	453	LEU	0	-0.001	0.008	41.990	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	454	VAL	0	0.006	0.003	44.895	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	455	SER	0	-0.040	-0.021	40.365	0.002	0.002	0.000	0.000	0.000	0.000
443	A	456	ASN	0	0.011	0.006	40.714	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	457	ASN	0	-0.004	0.003	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	458	LEU	0	-0.009	0.013	38.790	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	459	THR	0	0.058	0.013	40.918	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	460	SER	0	-0.040	-0.032	36.511	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	461	TYR	0	0.005	-0.001	34.743	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	462	LEU	0	0.019	0.016	36.817	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	463	CYS	0	0.010	0.013	38.152	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	464	ASN	0	0.035	0.013	32.798	-0.015	-0.015	0.000	0.000	0.000	0.000
452	A	465	ALA	0	-0.012	-0.005	33.954	-0.013	-0.013	0.000	0.000	0.000	0.000
453	A	466	MET	0	-0.041	-0.013	35.862	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	467	MET	0	0.020	0.028	32.003	0.004	0.004	0.000	0.000	0.000	0.000
455	A	468	LEU	0	-0.064	-0.014	30.265	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	469	SER	0	-0.060	-0.030	33.550	0.008	0.008	0.000	0.000	0.000	0.000
457	A	484	GLY	0	0.001	-0.015	45.719	0.002	0.002	0.000	0.000	0.000	0.000
458	A	485	GLU	-1	-0.902	-0.952	40.402	-0.175	-0.175	0.000	0.000	0.000	0.000
459	A	486	GLU	-1	-0.808	-0.909	37.578	-0.204	-0.204	0.000	0.000	0.000	0.000
460	A	487	GLU	-1	-0.831	-0.899	41.731	-0.131	-0.131	0.000	0.000	0.000	0.000
461	A	488	LYS	1	0.849	0.919	44.926	0.130	0.130	0.000	0.000	0.000	0.000
462	A	489	ALA	0	0.009	0.014	40.966	0.003	0.003	0.000	0.000	0.000	0.000
463	A	490	LEU	0	0.031	0.015	40.143	0.001	0.001	0.000	0.000	0.000	0.000
464	A	491	ARG	1	0.903	0.970	43.084	0.116	0.116	0.000	0.000	0.000	0.000
465	A	492	GLU	-1	-0.813	-0.888	45.513	-0.117	-0.117	0.000	0.000	0.000	0.000
466	A	493	LEU	0	-0.030	-0.013	39.349	0.003	0.003	0.000	0.000	0.000	0.000
467	A	494	GLN	0	0.082	0.023	43.585	0.007	0.007	0.000	0.000	0.000	0.000
468	A	495	PHE	0	0.005	0.003	45.693	0.004	0.004	0.000	0.000	0.000	0.000
469	A	496	LYS	1	0.848	0.914	44.276	0.142	0.142	0.000	0.000	0.000	0.000
470	A	497	TYR	0	-0.017	0.001	42.642	0.003	0.003	0.000	0.000	0.000	0.000
471	A	498	SER	0	0.023	-0.002	45.703	0.001	0.001	0.000	0.000	0.000	0.000
472	A	499	TYR	0	-0.042	-0.015	49.230	0.005	0.005	0.000	0.000	0.000	0.000
473	A	500	THR	0	-0.047	-0.046	44.631	0.003	0.003	0.000	0.000	0.000	0.000
474	A	501	LEU	0	0.031	0.010	46.182	0.003	0.003	0.000	0.000	0.000	0.000
475	A	502	ALA	0	0.014	0.004	49.124	0.004	0.004	0.000	0.000	0.000	0.000
476	A	503	GLN	0	-0.039	-0.037	48.972	0.006	0.006	0.000	0.000	0.000	0.000
477	A	504	GLN	0	-0.054	-0.025	45.809	0.000	0.000	0.000	0.000	0.000	0.000
478	A	505	ARG	1	0.870	0.940	50.788	0.080	0.080	0.000	0.000	0.000	0.000
479	A	506	HIS	0	0.034	0.046	47.711	0.005	0.005	0.000	0.000	0.000	0.000
480	A	507	ILE	0	-0.009	-0.019	52.107	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	508	GLU	-1	-0.835	-0.905	54.586	-0.080	-0.080	0.000	0.000	0.000	0.000
482	A	509	THR	0	0.008	0.001	48.211	0.002	0.002	0.000	0.000	0.000	0.000
483	A	510	ALA	0	-0.005	0.004	50.713	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	511	ILE	0	0.024	0.010	51.725	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	512	LYS	1	0.899	0.949	51.656	0.086	0.086	0.000	0.000	0.000	0.000
486	A	513	THR	0	0.025	0.021	47.057	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	514	LEU	0	-0.021	0.002	49.860	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	515	GLU	-1	-0.811	-0.897	52.110	-0.080	-0.080	0.000	0.000	0.000	0.000
489	A	516	SER	0	-0.064	-0.039	51.146	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	517	LEU	0	-0.024	-0.002	44.788	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	518	ILE	0	-0.050	-0.006	48.608	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	519	LEU	0	0.027	0.005	50.629	0.000	0.000	0.000	0.000	0.000	0.000
493	A	520	SER	0	-0.031	-0.009	53.144	0.004	0.004	0.000	0.000	0.000	0.000
494	A	521	LYS	1	0.868	0.910	51.107	0.101	0.101	0.000	0.000	0.000	0.000
495	A	522	ASN	0	-0.071	-0.028	49.313	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	523	PRO	0	0.057	0.032	53.374	0.000	0.000	0.000	0.000	0.000	0.000
497	A	524	ASN	0	0.010	0.006	53.461	0.001	0.001	0.000	0.000	0.000	0.000
498	A	525	TYR	0	-0.023	-0.063	50.205	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	526	TYR	0	0.046	-0.004	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	527	LYS	1	0.854	0.950	50.243	0.115	0.115	0.000	0.000	0.000	0.000
501	A	528	ALA	0	0.016	0.008	52.922	0.001	0.001	0.000	0.000	0.000	0.000
502	A	529	TRP	0	0.041	0.015	54.825	0.001	0.001	0.000	0.000	0.000	0.000
503	A	530	HIS	0	0.004	0.035	58.460	0.004	0.004	0.000	0.000	0.000	0.000
504	A	531	LEU	0	0.037	0.015	52.517	0.002	0.002	0.000	0.000	0.000	0.000
505	A	532	LEU	0	-0.012	-0.001	56.238	0.001	0.001	0.000	0.000	0.000	0.000
506	A	533	ALA	0	-0.005	-0.002	57.962	0.002	0.002	0.000	0.000	0.000	0.000
507	A	534	LEU	0	0.018	0.009	59.247	0.002	0.002	0.000	0.000	0.000	0.000
508	A	535	CYS	0	-0.039	-0.006	56.163	0.001	0.001	0.000	0.000	0.000	0.000
509	A	536	ARG	1	0.840	0.885	58.792	0.076	0.076	0.000	0.000	0.000	0.000
510	A	537	SER	0	-0.035	-0.001	61.669	0.003	0.003	0.000	0.000	0.000	0.000
511	A	538	VAL	0	-0.026	0.005	59.335	0.002	0.002	0.000	0.000	0.000	0.000
512	A	539	GLN	0	-0.040	-0.018	62.676	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	540	GLU	-1	-0.899	-0.950	64.162	-0.052	-0.052	0.000	0.000	0.000	0.000
514	A	541	ASP	-1	-0.864	-0.927	67.835	-0.052	-0.052	0.000	0.000	0.000	0.000
515	A	542	LYS	1	0.859	0.925	66.347	0.056	0.056	0.000	0.000	0.000	0.000
516	A	543	GLU	-1	-0.797	-0.881	68.551	-0.055	-0.055	0.000	0.000	0.000	0.000
517	A	544	MET	0	-0.005	0.001	64.525	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	545	SER	0	0.017	-0.031	64.212	0.000	0.000	0.000	0.000	0.000	0.000
519	A	546	TYR	0	0.042	0.031	65.676	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	547	LYS	1	0.834	0.911	68.278	0.055	0.055	0.000	0.000	0.000	0.000
521	A	548	ILE	0	-0.024	0.001	61.720	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	549	VAL	0	0.006	-0.010	64.807	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	550	CYS	0	-0.056	-0.005	66.235	0.000	0.000	0.000	0.000	0.000	0.000
524	A	551	SER	0	0.018	0.005	66.119	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	552	VAL	0	-0.024	-0.015	61.927	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	553	LEU	0	0.018	0.007	64.613	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	554	GLU	-1	-0.923	-0.952	67.266	-0.058	-0.058	0.000	0.000	0.000	0.000
528	A	555	ALA	0	0.012	0.002	63.619	0.000	0.000	0.000	0.000	0.000	0.000
529	A	556	MET	0	-0.065	-0.015	61.570	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	557	ASN	0	0.028	-0.003	65.166	0.000	0.000	0.000	0.000	0.000	0.000
531	A	558	GLU	-1	-0.876	-0.923	66.430	-0.063	-0.063	0.000	0.000	0.000	0.000
532	A	559	SER	0	-0.069	-0.033	62.649	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	560	LEU	0	-0.047	-0.014	64.305	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	561	GLN	0	-0.022	-0.009	66.898	0.001	0.001	0.000	0.000	0.000	0.000
535	A	562	ASN	0	-0.041	-0.027	69.159	0.001	0.001	0.000	0.000	0.000	0.000
536	A	563	ASN	0	-0.070	-0.033	64.344	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	564	THR	0	-0.012	-0.003	63.364	0.001	0.001	0.000	0.000	0.000	0.000
538	A	565	LEU	0	-0.025	-0.024	59.543	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	566	LEU	0	-0.047	-0.008	59.549	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	567	LEU	0	0.039	0.009	56.006	0.001	0.001	0.000	0.000	0.000	0.000
541	A	568	ASN	0	0.039	0.006	53.668	0.003	0.003	0.000	0.000	0.000	0.000
542	A	569	ASP	-1	-0.925	-0.976	57.198	-0.090	-0.090	0.000	0.000	0.000	0.000
543	A	570	ARG	1	0.871	0.931	59.685	0.073	0.073	0.000	0.000	0.000	0.000
544	A	571	TRP	0	0.030	0.019	60.130	0.002	0.002	0.000	0.000	0.000	0.000
545	A	572	GLN	0	-0.043	-0.018	57.164	0.003	0.003	0.000	0.000	0.000	0.000
546	A	573	PHE	0	0.056	0.014	61.177	0.001	0.001	0.000	0.000	0.000	0.000
547	A	574	ILE	0	0.033	0.032	64.616	0.002	0.002	0.000	0.000	0.000	0.000
548	A	575	HIS	0	0.053	0.034	62.431	0.003	0.003	0.000	0.000	0.000	0.000
549	A	576	LEU	0	-0.009	0.003	62.895	0.001	0.001	0.000	0.000	0.000	0.000
550	A	577	LYS	1	0.825	0.896	64.922	0.056	0.056	0.000	0.000	0.000	0.000
551	A	578	LEU	0	-0.005	0.000	66.846	0.002	0.002	0.000	0.000	0.000	0.000
552	A	579	THR	0	-0.010	-0.041	63.882	0.001	0.001	0.000	0.000	0.000	0.000
553	A	580	GLN	0	0.009	-0.001	67.030	0.001	0.001	0.000	0.000	0.000	0.000
554	A	581	LEU	0	-0.002	0.008	69.720	0.001	0.001	0.000	0.000	0.000	0.000
555	A	582	ALA	0	0.014	0.012	68.664	0.001	0.001	0.000	0.000	0.000	0.000
556	A	583	LEU	0	-0.028	-0.018	66.512	0.001	0.001	0.000	0.000	0.000	0.000
557	A	584	ILE	0	0.002	0.000	70.763	0.001	0.001	0.000	0.000	0.000	0.000
558	A	585	GLU	-1	-0.784	-0.863	73.593	-0.048	-0.048	0.000	0.000	0.000	0.000
559	A	586	GLU	-1	-0.925	-0.972	69.827	-0.054	-0.054	0.000	0.000	0.000	0.000
560	A	587	ILE	0	-0.085	-0.043	70.977	0.001	0.001	0.000	0.000	0.000	0.000
561	A	588	PHE	0	-0.059	-0.028	75.175	0.001	0.001	0.000	0.000	0.000	0.000
562	A	589	GLY	0	0.029	0.035	77.591	0.001	0.001	0.000	0.000	0.000	0.000
563	A	590	THR	0	-0.039	-0.060	77.355	0.000	0.000	0.000	0.000	0.000	0.000
564	A	591	LEU	0	-0.024	-0.008	79.050	0.000	0.000	0.000	0.000	0.000	0.000
565	A	592	GLU	-1	-0.835	-0.923	80.505	-0.042	-0.042	0.000	0.000	0.000	0.000
566	A	593	ALA	0	-0.024	-0.007	76.183	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	594	LEU	0	-0.009	-0.009	78.064	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	595	GLU	-1	-0.945	-0.967	80.089	-0.040	-0.040	0.000	0.000	0.000	0.000
569	A	596	THR	0	-0.061	-0.039	76.852	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	597	LEU	0	0.006	0.002	75.539	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	598	PRO	0	-0.023	-0.015	76.796	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	599	GLU	-1	-0.754	-0.869	75.076	-0.053	-0.053	0.000	0.000	0.000	0.000
573	A	600	VAL	0	-0.037	-0.018	71.160	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	601	PHE	0	0.004	0.000	72.939	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	602	GLU	-1	-0.923	-0.950	75.150	-0.049	-0.049	0.000	0.000	0.000	0.000
576	A	603	LEU	0	-0.001	0.011	68.829	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	604	TYR	0	-0.008	-0.030	68.363	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	605	ALA	0	0.002	-0.001	71.208	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	606	THR	0	-0.061	-0.033	71.447	0.000	0.000	0.000	0.000	0.000	0.000
580	A	607	LEU	0	-0.074	-0.028	65.828	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	608	PHE	0	-0.046	-0.028	64.297	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	609	PRO	0	0.073	0.037	69.397	0.002	0.002	0.000	0.000	0.000	0.000
583	A	610	ASP	-1	-0.944	-0.977	71.327	-0.053	-0.053	0.000	0.000	0.000	0.000
584	A	611	SER	0	-0.091	-0.037	71.486	0.000	0.000	0.000	0.000	0.000	0.000
585	A	612	GLN	0	0.001	0.008	65.185	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	613	PRO	0	0.017	-0.012	64.055	0.001	0.001	0.000	0.000	0.000	0.000
587	A	614	GLU	-1	-0.836	-0.911	61.042	-0.073	-0.073	0.000	0.000	0.000	0.000
588	A	615	LEU	0	-0.062	-0.029	59.893	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	616	ASN	0	-0.048	-0.026	61.408	0.000	0.000	0.000	0.000	0.000	0.000
590	A	617	SER	0	0.013	0.016	60.717	0.001	0.001	0.000	0.000	0.000	0.000
591	A	618	MET	0	-0.042	0.000	55.551	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	619	GLY	0	0.003	-0.006	55.800	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	620	PRO	0	-0.047	-0.015	53.200	0.003	0.003	0.000	0.000	0.000	0.000
594	A	621	LYS	1	0.950	0.961	52.216	0.096	0.096	0.000	0.000	0.000	0.000
595	A	622	TYR	0	0.060	0.024	58.285	0.000	0.000	0.000	0.000	0.000	0.000
596	A	623	SER	0	0.009	0.002	57.775	0.001	0.001	0.000	0.000	0.000	0.000
597	A	624	GLN	0	-0.067	-0.038	54.091	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	625	THR	0	-0.020	-0.011	59.766	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	626	LYS	1	0.937	0.970	63.002	0.061	0.061	0.000	0.000	0.000	0.000
600	A	627	GLU	-1	-0.796	-0.886	66.012	-0.062	-0.062	0.000	0.000	0.000	0.000
601	A	628	TYR	0	-0.006	0.010	61.946	0.000	0.000	0.000	0.000	0.000	0.000
602	A	629	LEU	0	-0.014	-0.004	63.613	0.001	0.001	0.000	0.000	0.000	0.000
603	A	630	LEU	0	0.013	0.012	66.653	0.001	0.001	0.000	0.000	0.000	0.000
604	A	631	GLN	0	0.024	-0.001	68.145	0.000	0.000	0.000	0.000	0.000	0.000
605	A	632	MET	0	-0.030	-0.013	63.573	0.001	0.001	0.000	0.000	0.000	0.000
606	A	633	VAL	0	-0.022	-0.003	68.465	0.001	0.001	0.000	0.000	0.000	0.000
607	A	634	TRP	0	0.038	0.018	71.098	0.001	0.001	0.000	0.000	0.000	0.000
608	A	635	ILE	0	0.006	-0.001	70.257	0.001	0.001	0.000	0.000	0.000	0.000
609	A	636	PHE	0	-0.041	-0.024	69.219	0.000	0.000	0.000	0.000	0.000	0.000
610	A	637	ALA	0	0.048	0.013	71.779	0.001	0.001	0.000	0.000	0.000	0.000
611	A	638	ALA	0	0.014	0.005	75.161	0.001	0.001	0.000	0.000	0.000	0.000
612	A	639	ASN	0	-0.017	-0.016	71.055	0.002	0.002	0.000	0.000	0.000	0.000
613	A	640	MET	0	-0.016	0.013	74.378	0.000	0.000	0.000	0.000	0.000	0.000
614	A	641	TYR	0	-0.025	-0.042	76.522	0.001	0.001	0.000	0.000	0.000	0.000
615	A	642	MET	0	-0.047	-0.007	75.456	0.002	0.002	0.000	0.000	0.000	0.000
616	A	643	ARG	1	0.803	0.898	71.480	0.051	0.051	0.000	0.000	0.000	0.000
617	A	644	THR	0	-0.043	-0.024	79.169	0.001	0.001	0.000	0.000	0.000	0.000
618	A	645	LYS	1	0.940	0.967	82.052	0.038	0.038	0.000	0.000	0.000	0.000
619	A	646	ASP	-1	-0.979	-0.986	84.769	-0.033	-0.033	0.000	0.000	0.000	0.000
620	A	647	ASN	0	-0.027	-0.026	85.808	0.001	0.001	0.000	0.000	0.000	0.000
621	A	648	ASP	-1	-0.805	-0.901	83.936	-0.038	-0.038	0.000	0.000	0.000	0.000
622	A	649	GLU	-1	-0.935	-0.970	83.874	-0.036	-0.036	0.000	0.000	0.000	0.000
623	A	650	ASP	-1	-0.831	-0.895	82.767	-0.040	-0.040	0.000	0.000	0.000	0.000
624	A	651	ALA	0	0.015	0.012	79.645	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	652	LYN	0	-0.024	-0.014	79.576	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	653	ALA	0	-0.056	-0.022	81.208	0.000	0.000	0.000	0.000	0.000	0.000
627	A	654	ALA	0	0.033	0.019	77.284	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	655	ILE	0	0.019	0.001	75.607	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	656	LYS	1	0.901	0.953	76.699	0.038	0.038	0.000	0.000	0.000	0.000
630	A	657	GLU	-1	-0.856	-0.917	77.928	-0.045	-0.045	0.000	0.000	0.000	0.000
631	A	658	ALA	0	-0.029	-0.020	72.829	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	659	SER	0	-0.003	-0.031	73.285	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	660	ASN	0	-0.117	-0.064	74.986	0.000	0.000	0.000	0.000	0.000	0.000
634	A	661	VAL	0	-0.055	-0.011	71.275	0.000	0.000	0.000	0.000	0.000	0.000
635	A	662	GLU	-1	-0.840	-0.914	69.670	-0.054	-0.054	0.000	0.000	0.000	0.000
636	A	663	SER	0	-0.024	-0.038	72.157	0.000	0.000	0.000	0.000	0.000	0.000
637	A	664	LYS	1	0.730	0.861	72.559	0.048	0.048	0.000	0.000	0.000	0.000
638	A	665	PHE	0	-0.034	-0.027	67.948	0.000	0.000	0.000	0.000	0.000	0.000
639	A	666	LYS	1	0.789	0.920	67.317	0.050	0.050	0.000	0.000	0.000	0.000
640	A	667	ASN	0	0.006	-0.010	66.280	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	668	LEU	0	0.048	0.012	62.444	0.002	0.002	0.000	0.000	0.000	0.000
642	A	669	ASN	0	0.048	0.013	64.246	0.000	0.000	0.000	0.000	0.000	0.000
643	A	670	CYM	-1	-0.768	-0.841	67.849	-0.050	-0.050	0.000	0.000	0.000	0.000
644	A	671	ASN	0	0.041	0.034	69.437	0.003	0.003	0.000	0.000	0.000	0.000
645	A	672	ILE	0	0.004	0.005	65.789	0.001	0.001	0.000	0.000	0.000	0.000
646	A	673	ALA	0	0.007	0.012	70.441	0.001	0.001	0.000	0.000	0.000	0.000
647	A	674	ASN	0	-0.027	-0.039	73.334	0.003	0.003	0.000	0.000	0.000	0.000
648	A	675	GLY	0	0.003	0.020	73.523	0.002	0.002	0.000	0.000	0.000	0.000
649	A	676	TYR	0	-0.027	-0.056	70.143	0.001	0.001	0.000	0.000	0.000	0.000
650	A	677	LEU	0	0.014	-0.001	75.511	0.001	0.001	0.000	0.000	0.000	0.000
651	A	678	SER	0	-0.072	-0.046	77.949	0.002	0.002	0.000	0.000	0.000	0.000
652	A	679	ILE	0	-0.022	0.006	75.575	0.001	0.001	0.000	0.000	0.000	0.000
653	A	680	ILE	0	-0.019	-0.005	79.269	0.001	0.001	0.000	0.000	0.000	0.000
654	A	681	LYS	1	0.755	0.861	81.920	0.036	0.036	0.000	0.000	0.000	0.000
655	A	682	ASP	-1	-0.914	-0.946	83.550	-0.033	-0.033	0.000	0.000	0.000	0.000
656	A	683	GLU	-1	-0.973	-0.985	82.032	-0.033	-0.033	0.000	0.000	0.000	0.000
657	A	684	PRO	0	0.029	0.035	80.261	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	685	GLY	0	-0.001	-0.028	78.499	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	686	VAL	0	-0.060	-0.037	77.831	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	687	ALA	0	0.076	0.038	76.158	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	688	LEU	0	-0.011	0.000	72.302	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	689	LYS	1	0.968	0.987	72.551	0.037	0.037	0.000	0.000	0.000	0.000
663	A	690	GLU	-1	-0.800	-0.866	72.366	-0.048	-0.048	0.000	0.000	0.000	0.000
664	A	691	PHE	0	0.038	0.018	69.477	-0.002	-0.002	0.000	0.000	0.000	0.000
665	A	692	GLU	-1	-0.930	-0.975	68.077	-0.047	-0.047	0.000	0.000	0.000	0.000
666	A	693	THR	0	-0.081	-0.057	67.569	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	694	VAL	0	-0.048	-0.026	65.078	-0.002	-0.002	0.000	0.000	0.000	0.000
668	A	695	LEU	0	-0.003	-0.009	63.333	-0.002	-0.002	0.000	0.000	0.000	0.000
669	A	696	TYR	0	-0.081	-0.022	62.784	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	697	TYR	0	-0.077	-0.038	61.860	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	698	ASP	-1	-0.866	-0.932	58.524	-0.072	-0.072	0.000	0.000	0.000	0.000
672	A	699	GLU	-1	-0.711	-0.826	57.633	-0.060	-0.060	0.000	0.000	0.000	0.000
673	A	700	ASN	0	-0.058	-0.043	54.628	-0.002	-0.002	0.000	0.000	0.000	0.000
674	A	701	ASN	0	-0.026	-0.018	58.347	0.000	0.000	0.000	0.000	0.000	0.000
675	A	702	LEU	0	0.010	0.006	60.126	0.002	0.002	0.000	0.000	0.000	0.000
676	A	703	ASP	-1	-0.879	-0.943	62.011	-0.062	-0.062	0.000	0.000	0.000	0.000
677	A	704	ALA	0	0.017	0.002	65.181	0.002	0.002	0.000	0.000	0.000	0.000
678	A	705	LEU	0	-0.056	-0.021	60.531	0.002	0.002	0.000	0.000	0.000	0.000
679	A	706	VAL	0	-0.014	0.002	64.859	0.002	0.002	0.000	0.000	0.000	0.000
680	A	707	GLY	0	0.078	0.047	67.226	0.002	0.002	0.000	0.000	0.000	0.000
681	A	708	PHE	0	-0.062	-0.048	66.776	0.002	0.002	0.000	0.000	0.000	0.000
682	A	709	ALA	0	0.006	-0.003	67.449	0.002	0.002	0.000	0.000	0.000	0.000
683	A	710	GLU	-1	-0.816	-0.896	69.549	-0.046	-0.046	0.000	0.000	0.000	0.000
684	A	711	LEU	0	-0.048	-0.016	72.777	0.002	0.002	0.000	0.000	0.000	0.000
685	A	712	ILE	0	-0.104	-0.039	70.062	0.002	0.002	0.000	0.000	0.000	0.000
686	A	713	PHE	0	-0.061	-0.045	68.674	0.001	0.001	0.000	0.000	0.000	0.000
687	A	714	PRO	0	0.021	0.026	74.052	0.000	0.000	0.000	0.000	0.000	0.000
688	A	745	VAL	0	0.006	0.005	79.079	0.000	0.000	0.000	0.000	0.000	0.000
689	A	746	ASN	0	-0.104	-0.069	79.880	0.002	0.002	0.000	0.000	0.000	0.000
690	A	747	ASP	-1	-0.862	-0.942	78.969	-0.031	-0.031	0.000	0.000	0.000	0.000
691	A	748	THR	0	-0.035	-0.023	76.068	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	749	ASP	-1	-0.797	-0.871	74.640	-0.034	-0.034	0.000	0.000	0.000	0.000
693	A	750	ARG	1	0.938	0.981	72.594	0.037	0.037	0.000	0.000	0.000	0.000
694	A	751	SER	0	-0.058	-0.040	72.757	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	752	ALA	0	-0.015	-0.009	70.282	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	753	ALA	0	0.017	0.013	69.164	-0.002	-0.002	0.000	0.000	0.000	0.000
697	A	754	TYR	0	0.016	0.008	68.835	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	755	ALA	0	-0.015	-0.006	66.501	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	756	ARG	1	0.781	0.856	61.212	0.054	0.054	0.000	0.000	0.000	0.000
700	A	757	LEU	0	0.046	0.028	64.089	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	758	LYS	1	0.814	0.886	60.878	0.050	0.050	0.000	0.000	0.000	0.000
702	A	759	PHE	0	-0.023	-0.014	57.927	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	760	LEU	0	0.002	0.010	59.341	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	761	LEU	0	0.006	0.005	59.350	-0.003	-0.003	0.000	0.000	0.000	0.000
705	A	762	GLU	-1	-0.754	-0.858	57.340	-0.058	-0.058	0.000	0.000	0.000	0.000
706	A	763	CYS	0	-0.041	-0.010	55.004	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	764	ALA	0	0.056	0.029	54.386	-0.004	-0.004	0.000	0.000	0.000	0.000
708	A	765	ILE	0	-0.074	-0.037	54.760	-0.004	-0.004	0.000	0.000	0.000	0.000
709	A	766	LEU	0	-0.037	-0.028	50.424	-0.003	-0.003	0.000	0.000	0.000	0.000
710	A	767	GLU	-1	-0.903	-0.932	49.853	-0.084	-0.084	0.000	0.000	0.000	0.000
711	A	768	SER	0	-0.019	-0.027	50.586	-0.005	-0.005	0.000	0.000	0.000	0.000
712	A	769	ILE	0	-0.040	-0.016	47.618	0.003	0.003	0.000	0.000	0.000	0.000
713	A	770	GLU	-1	-0.819	-0.897	51.960	-0.078	-0.078	0.000	0.000	0.000	0.000
714	A	771	ALA	0	0.037	0.025	55.409	0.003	0.003	0.000	0.000	0.000	0.000
715	A	772	TYR	0	0.033	0.006	51.001	0.004	0.004	0.000	0.000	0.000	0.000
716	A	773	TYR	0	0.002	-0.005	49.238	0.001	0.001	0.000	0.000	0.000	0.000
717	A	774	SER	0	0.043	0.040	55.864	0.002	0.002	0.000	0.000	0.000	0.000
718	A	775	PRO	0	0.032	-0.005	59.603	0.001	0.001	0.000	0.000	0.000	0.000
719	A	776	GLU	-1	-0.912	-0.957	62.328	-0.056	-0.056	0.000	0.000	0.000	0.000
720	A	777	VAL	0	0.015	0.011	59.005	0.002	0.002	0.000	0.000	0.000	0.000
721	A	778	TRP	0	0.007	-0.015	55.024	0.002	0.002	0.000	0.000	0.000	0.000
722	A	779	TRP	0	0.009	0.017	61.567	0.002	0.002	0.000	0.000	0.000	0.000
723	A	780	TYR	0	0.069	0.035	65.326	0.002	0.002	0.000	0.000	0.000	0.000
724	A	781	LEU	0	-0.021	-0.001	59.289	0.002	0.002	0.000	0.000	0.000	0.000
725	A	782	SER	0	-0.049	-0.044	63.745	0.002	0.002	0.000	0.000	0.000	0.000
726	A	783	LEU	0	0.011	0.000	64.876	0.002	0.002	0.000	0.000	0.000	0.000
727	A	784	ILE	0	-0.057	-0.020	64.648	0.002	0.002	0.000	0.000	0.000	0.000
728	A	785	TYR	0	-0.062	-0.060	59.550	0.001	0.001	0.000	0.000	0.000	0.000
729	A	786	GLU	-1	-0.863	-0.901	65.672	-0.039	-0.039	0.000	0.000	0.000	0.000
730	A	787	LYS	1	0.882	0.942	68.845	0.038	0.038	0.000	0.000	0.000	0.000
731	A	788	TYR	0	-0.067	-0.013	66.017	0.002	0.002	0.000	0.000	0.000	0.000
732	A	789	GLN	0	0.002	-0.014	66.911	0.001	0.001	0.000	0.000	0.000	0.000
733	A	790	ASP	-1	-0.824	-0.902	61.493	-0.045	-0.045	0.000	0.000	0.000	0.000
734	A	791	ASP	-1	-0.840	-0.933	58.838	-0.045	-0.045	0.000	0.000	0.000	0.000
735	A	792	GLU	-1	-0.905	-0.931	57.190	-0.058	-0.058	0.000	0.000	0.000	0.000
736	A	793	TYR	0	-0.046	-0.026	59.919	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	794	LYS	1	0.810	0.896	61.489	0.042	0.042	0.000	0.000	0.000	0.000
738	A	795	ASN	0	-0.055	-0.051	56.890	-0.003	-0.003	0.000	0.000	0.000	0.000
739	A	796	SER	0	-0.016	-0.023	59.248	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	797	LEU	0	0.047	0.013	60.781	-0.001	-0.001	0.000	0.000	0.000	0.000
741	A	798	LEU	0	-0.024	-0.019	59.573	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	799	LYS	1	0.828	0.942	53.172	0.072	0.072	0.000	0.000	0.000	0.000
743	A	800	CYS	0	-0.038	-0.007	59.312	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	801	ILE	0	0.036	0.017	62.429	0.000	0.000	0.000	0.000	0.000	0.000
745	A	802	LYS	1	0.953	0.981	56.426	0.064	0.064	0.000	0.000	0.000	0.000
746	A	803	TYR	0	-0.045	-0.029	54.763	-0.003	-0.003	0.000	0.000	0.000	0.000
747	A	804	GLN	0	-0.035	-0.015	60.317	0.000	0.000	0.000	0.000	0.000	0.000
748	A	805	GLU	-1	-0.947	-0.962	61.796	-0.058	-0.058	0.000	0.000	0.000	0.000
749	A	806	LEU	0	-0.058	-0.025	56.685	-0.002	-0.002	0.000	0.000	0.000	0.000
750	A	807	ASN	0	0.070	0.022	59.042	-0.006	-0.006	0.000	0.000	0.000	0.000
751	A	808	PRO	0	-0.064	-0.013	59.385	0.001	0.001	0.000	0.000	0.000	0.000
752	A	809	ILE	0	0.040	0.019	62.341	0.000	0.000	0.000	0.000	0.000	0.000
753	A	810	ARG	1	0.841	0.914	63.531	0.068	0.068	0.000	0.000	0.000	0.000
754	A	811	SER	0	-0.007	-0.016	58.939	-0.002	-0.002	0.000	0.000	0.000	0.000
755	A	812	LEU	0	0.043	0.004	54.127	0.000	0.000	0.000	0.000	0.000	0.000
756	A	813	ARG	1	0.891	0.933	55.984	0.073	0.073	0.000	0.000	0.000	0.000
757	A	814	TYR	0	0.015	0.015	57.008	-0.002	-0.002	0.000	0.000	0.000	0.000
758	A	815	CYS	0	-0.024	-0.006	56.386	0.000	0.000	0.000	0.000	0.000	0.000
759	A	816	ASN	0	0.003	0.006	50.909	-0.005	-0.005	0.000	0.000	0.000	0.000
760	A	817	TYR	0	-0.013	-0.007	54.581	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)