FMO DATABASE

FMODB ID: YV572

Calculation Name: 1F13-A-Xray372

Preferred Name: Coagulation factor XIII

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1F13

Chain ID: A

ChEMBL ID: CHEMBL4530

UniProt ID: P00488

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	724
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17986446.823309
FMO2-HF: Nuclear repulsion	17696213.80367
FMO2-HF: Total energy	-290233.019639
FMO2-MP2: Total energy	-291077.511825

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-33.934	-32.461	0	-0.655	-0.817	0.001

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.997 / q_NPA : 0.979

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].	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	7	ALA	0	0.053	0.018	3.765	0.680	2.153	-0.655	-0.817	0.001
4	A	8	PHE	0	-0.052	-0.025	6.135	2.424	2.424	0.000	0.000	0.000
5	A	9	GLY	0	0.110	0.077	9.030	0.519	0.519	0.000	0.000	0.000
6	A	10	GLY	0	-0.004	-0.007	11.944	0.609	0.609	0.000	0.000	0.000
7	A	11	ARG	1	0.921	0.969	13.611	15.070	15.070	0.000	0.000	0.000
8	A	12	ARG	1	0.895	0.923	16.514	14.368	14.368	0.000	0.000	0.000
9	A	13	ALA	0	0.034	0.031	17.038	-0.586	-0.586	0.000	0.000	0.000
10	A	14	VAL	0	0.032	0.023	18.435	-0.314	-0.314	0.000	0.000	0.000
11	A	15	PRO	0	0.011	0.020	17.698	0.192	0.192	0.000	0.000	0.000
12	A	16	PRO	0	-0.030	-0.019	19.974	0.364	0.364	0.000	0.000	0.000
13	A	17	ASN	0	0.032	0.011	23.269	-0.187	-0.187	0.000	0.000	0.000
14	A	18	ASN	0	-0.038	-0.026	24.691	0.194	0.194	0.000	0.000	0.000
15	A	19	SER	0	0.010	0.020	27.414	0.111	0.111	0.000	0.000	0.000
16	A	20	ASN	0	-0.029	-0.062	29.104	0.087	0.087	0.000	0.000	0.000
17	A	21	ALA	0	-0.019	0.002	30.644	0.065	0.065	0.000	0.000	0.000
18	A	22	ALA	0	-0.046	-0.005	26.409	-0.083	-0.083	0.000	0.000	0.000
19	A	23	GLU	-1	-0.811	-0.889	28.152	-8.957	-8.957	0.000	0.000	0.000
20	A	24	ASP	-1	-0.836	-0.905	26.765	-10.759	-10.759	0.000	0.000	0.000
21	A	25	ASP	-1	-0.925	-0.964	27.317	-10.126	-10.126	0.000	0.000	0.000
22	A	26	LEU	0	-0.064	-0.017	28.604	-0.233	-0.233	0.000	0.000	0.000
23	A	27	PRO	0	0.021	0.009	28.852	0.213	0.213	0.000	0.000	0.000
24	A	28	THR	0	0.025	0.007	31.650	0.128	0.128	0.000	0.000	0.000
25	A	29	VAL	0	-0.034	-0.015	33.643	0.321	0.321	0.000	0.000	0.000
26	A	30	GLU	-1	-0.896	-0.935	29.214	-10.642	-10.642	0.000	0.000	0.000
27	A	31	LEU	0	-0.011	-0.011	31.755	0.206	0.206	0.000	0.000	0.000
28	A	32	GLN	0	-0.011	-0.011	26.497	-0.223	-0.223	0.000	0.000	0.000
29	A	33	GLY	0	0.022	0.033	30.112	0.286	0.286	0.000	0.000	0.000
30	A	34	VAL	0	-0.051	-0.034	31.781	0.031	0.031	0.000	0.000	0.000
31	A	35	VAL	0	0.055	0.014	34.320	0.127	0.127	0.000	0.000	0.000
32	A	36	PRO	0	-0.032	0.010	37.479	0.085	0.085	0.000	0.000	0.000
33	A	37	ARG	1	0.927	0.949	35.955	8.559	8.559	0.000	0.000	0.000
34	A	38	GLY	0	0.044	0.001	38.801	-0.152	-0.152	0.000	0.000	0.000
35	A	39	VAL	0	0.004	0.033	41.042	0.183	0.183	0.000	0.000	0.000
36	A	40	ASN	0	0.010	0.000	42.629	-0.159	-0.159	0.000	0.000	0.000
37	A	41	LEU	0	0.094	0.026	38.195	0.049	0.049	0.000	0.000	0.000
38	A	42	GLN	0	-0.041	-0.021	42.806	0.059	0.059	0.000	0.000	0.000
39	A	43	GLU	-1	-0.902	-0.914	45.949	-6.542	-6.542	0.000	0.000	0.000
40	A	44	PHE	0	0.022	-0.003	42.636	0.105	0.105	0.000	0.000	0.000
41	A	45	LEU	0	-0.036	-0.008	45.878	0.043	0.043	0.000	0.000	0.000
42	A	46	ASN	0	-0.002	-0.008	44.065	-0.245	-0.245	0.000	0.000	0.000
43	A	47	VAL	0	-0.009	0.005	44.687	0.158	0.158	0.000	0.000	0.000
44	A	48	THR	0	-0.076	-0.055	46.151	-0.040	-0.040	0.000	0.000	0.000
45	A	49	SER	0	-0.039	-0.032	47.825	-0.035	-0.035	0.000	0.000	0.000
46	A	50	VAL	0	0.014	0.001	45.125	0.005	0.005	0.000	0.000	0.000
47	A	51	HIS	0	-0.016	0.001	48.298	0.017	0.017	0.000	0.000	0.000
48	A	52	LEU	0	0.011	-0.013	45.398	-0.006	-0.006	0.000	0.000	0.000
49	A	53	PHE	0	0.000	0.005	50.023	0.017	0.017	0.000	0.000	0.000
50	A	54	LYS	1	0.860	0.916	48.787	6.188	6.188	0.000	0.000	0.000
51	A	55	GLU	-1	-0.818	-0.894	51.877	-5.946	-5.946	0.000	0.000	0.000
52	A	56	ARG	1	0.756	0.828	53.100	5.687	5.687	0.000	0.000	0.000
53	A	57	TRP	0	-0.016	0.006	55.793	0.038	0.038	0.000	0.000	0.000
54	A	58	ASP	-1	-0.885	-0.946	55.955	-5.455	-5.455	0.000	0.000	0.000
55	A	59	THR	0	-0.020	-0.025	57.559	-0.032	-0.032	0.000	0.000	0.000
56	A	60	ASN	0	-0.010	0.013	52.175	0.005	0.005	0.000	0.000	0.000
57	A	61	LYS	1	0.906	0.944	49.516	6.115	6.115	0.000	0.000	0.000
58	A	62	VAL	0	0.017	0.025	53.851	-0.004	-0.004	0.000	0.000	0.000
59	A	63	ASP	-1	-0.862	-0.923	56.250	-5.357	-5.357	0.000	0.000	0.000
60	A	64	HIS	0	-0.041	-0.010	50.422	-0.097	-0.097	0.000	0.000	0.000
61	A	65	HIS	1	0.903	0.966	52.728	5.395	5.395	0.000	0.000	0.000
62	A	66	THR	0	-0.031	-0.051	49.597	-0.025	-0.025	0.000	0.000	0.000
63	A	67	ASP	-1	-0.893	-0.944	52.082	-5.551	-5.551	0.000	0.000	0.000
64	A	68	LYS	1	0.977	0.976	54.288	5.360	5.360	0.000	0.000	0.000
65	A	69	TYR	0	-0.071	-0.036	47.891	0.038	0.038	0.000	0.000	0.000
66	A	70	GLU	-1	-0.808	-0.857	50.712	-5.637	-5.637	0.000	0.000	0.000
67	A	71	ASN	0	-0.017	-0.029	44.218	-0.113	-0.113	0.000	0.000	0.000
68	A	72	ASN	0	-0.007	-0.009	46.944	-0.017	-0.017	0.000	0.000	0.000
69	A	73	LYS	1	0.843	0.921	42.971	6.930	6.930	0.000	0.000	0.000
70	A	74	LEU	0	0.005	0.005	46.189	0.143	0.143	0.000	0.000	0.000
71	A	75	ILE	0	0.000	-0.001	45.612	-0.158	-0.158	0.000	0.000	0.000
72	A	76	VAL	0	-0.016	0.015	46.140	0.157	0.157	0.000	0.000	0.000
73	A	77	ARG	1	0.858	0.928	46.741	6.013	6.013	0.000	0.000	0.000
74	A	78	ARG	1	0.720	0.807	42.275	7.075	7.075	0.000	0.000	0.000
75	A	79	GLY	0	-0.022	-0.011	46.670	0.122	0.122	0.000	0.000	0.000
76	A	80	GLN	0	0.008	0.011	48.812	0.079	0.079	0.000	0.000	0.000
77	A	81	SER	0	-0.032	-0.032	50.218	-0.087	-0.087	0.000	0.000	0.000
78	A	82	PHE	0	0.034	0.037	45.738	0.058	0.058	0.000	0.000	0.000
79	A	83	TYR	0	-0.016	-0.012	51.583	-0.071	-0.071	0.000	0.000	0.000
80	A	84	VAL	0	0.018	0.016	47.765	-0.047	-0.047	0.000	0.000	0.000
81	A	85	GLN	0	-0.033	-0.034	51.064	0.168	0.168	0.000	0.000	0.000
82	A	86	ILE	0	-0.017	0.007	46.664	-0.101	-0.101	0.000	0.000	0.000
83	A	87	ASP	-1	-0.694	-0.789	50.350	-5.867	-5.867	0.000	0.000	0.000
84	A	88	PHE	0	0.010	-0.010	46.400	-0.163	-0.163	0.000	0.000	0.000
85	A	89	SER	0	0.047	0.020	49.018	0.121	0.121	0.000	0.000	0.000
86	A	90	ARG	1	0.713	0.821	48.682	6.522	6.522	0.000	0.000	0.000
87	A	91	PRO	0	0.039	0.016	52.593	-0.083	-0.083	0.000	0.000	0.000
88	A	92	TYR	0	0.011	0.020	48.777	-0.012	-0.012	0.000	0.000	0.000
89	A	93	ASP	-1	-0.812	-0.927	51.880	-5.731	-5.731	0.000	0.000	0.000
90	A	94	PRO	0	-0.066	-0.046	51.657	-0.099	-0.099	0.000	0.000	0.000
91	A	95	ARG	1	0.819	0.918	51.747	5.682	5.682	0.000	0.000	0.000
92	A	96	ARG	1	0.882	0.923	49.220	6.255	6.255	0.000	0.000	0.000
93	A	97	ASP	-1	-0.735	-0.807	47.309	-6.590	-6.590	0.000	0.000	0.000
94	A	98	LEU	0	0.004	-0.006	42.213	0.045	0.045	0.000	0.000	0.000
95	A	99	PHE	0	-0.010	-0.009	42.844	-0.112	-0.112	0.000	0.000	0.000
96	A	100	ARG	1	0.927	0.979	38.548	7.970	7.970	0.000	0.000	0.000
97	A	101	VAL	0	0.029	0.028	41.876	-0.060	-0.060	0.000	0.000	0.000
98	A	102	GLU	-1	-0.795	-0.844	35.689	-8.890	-8.890	0.000	0.000	0.000
99	A	103	TYR	0	0.017	-0.001	38.254	0.138	0.138	0.000	0.000	0.000
100	A	104	VAL	0	-0.007	-0.005	31.999	-0.166	-0.166	0.000	0.000	0.000
101	A	105	ILE	0	-0.007	0.011	32.882	0.128	0.128	0.000	0.000	0.000
102	A	106	GLY	0	0.085	0.031	29.375	-0.228	-0.228	0.000	0.000	0.000
103	A	107	ARG	1	0.951	0.983	21.646	12.191	12.191	0.000	0.000	0.000
104	A	108	TYR	0	-0.033	-0.039	19.761	-0.372	-0.372	0.000	0.000	0.000
105	A	109	PRO	0	0.020	0.014	25.579	-0.045	-0.045	0.000	0.000	0.000
106	A	110	GLN	0	0.011	-0.001	24.725	-0.161	-0.161	0.000	0.000	0.000
107	A	111	GLU	-1	-0.851	-0.926	29.609	-8.839	-8.839	0.000	0.000	0.000
108	A	112	ASN	0	-0.040	-0.019	28.511	0.074	0.074	0.000	0.000	0.000
109	A	113	LYS	1	0.839	0.917	27.257	11.124	11.124	0.000	0.000	0.000
110	A	114	GLY	0	0.048	0.029	32.083	0.119	0.119	0.000	0.000	0.000
111	A	115	THR	0	0.023	0.010	30.726	0.069	0.069	0.000	0.000	0.000
112	A	116	TYR	0	-0.050	-0.041	32.006	-0.064	-0.064	0.000	0.000	0.000
113	A	117	ILE	0	0.005	-0.011	33.862	0.040	0.040	0.000	0.000	0.000
114	A	118	PRO	0	0.013	0.028	36.067	0.175	0.175	0.000	0.000	0.000
115	A	119	VAL	0	-0.021	-0.027	38.618	0.129	0.129	0.000	0.000	0.000
116	A	120	PRO	0	-0.033	-0.010	42.247	0.046	0.046	0.000	0.000	0.000
117	A	121	ILE	0	0.038	0.011	44.056	0.131	0.131	0.000	0.000	0.000
118	A	122	VAL	0	-0.058	-0.029	47.398	-0.030	-0.030	0.000	0.000	0.000
119	A	123	SER	0	-0.011	-0.013	49.803	0.044	0.044	0.000	0.000	0.000
120	A	124	GLU	-1	-0.775	-0.891	52.915	-5.485	-5.485	0.000	0.000	0.000
121	A	125	LEU	0	-0.014	0.008	50.473	-0.132	-0.132	0.000	0.000	0.000
122	A	126	GLN	0	0.005	0.009	48.791	-0.037	-0.037	0.000	0.000	0.000
123	A	127	SER	0	0.112	0.062	50.574	-0.105	-0.105	0.000	0.000	0.000
124	A	128	GLY	0	0.041	0.012	48.561	-0.066	-0.066	0.000	0.000	0.000
125	A	129	LYS	1	0.844	0.913	45.339	6.554	6.554	0.000	0.000	0.000
126	A	130	TRP	0	0.045	0.024	41.364	0.152	0.152	0.000	0.000	0.000
127	A	131	GLY	0	-0.008	0.001	44.958	-0.042	-0.042	0.000	0.000	0.000
128	A	132	ALA	0	-0.008	0.001	46.835	0.073	0.073	0.000	0.000	0.000
129	A	133	LYS	1	0.853	0.931	48.735	5.596	5.596	0.000	0.000	0.000
130	A	134	ILE	0	-0.002	-0.011	50.928	0.026	0.026	0.000	0.000	0.000
131	A	135	VAL	0	-0.017	-0.017	53.799	0.088	0.088	0.000	0.000	0.000
132	A	136	MET	0	0.001	0.002	56.517	0.109	0.109	0.000	0.000	0.000
133	A	137	ARG	1	0.899	0.956	55.225	5.488	5.488	0.000	0.000	0.000
134	A	138	GLU	-1	-0.919	-0.956	57.713	-5.113	-5.113	0.000	0.000	0.000
135	A	139	ASP	-1	-0.840	-0.910	58.298	-5.334	-5.334	0.000	0.000	0.000
136	A	140	ARG	1	0.836	0.902	54.106	5.694	5.694	0.000	0.000	0.000
137	A	141	SER	0	-0.009	-0.017	53.321	-0.141	-0.141	0.000	0.000	0.000
138	A	142	VAL	0	-0.043	-0.022	51.757	0.085	0.085	0.000	0.000	0.000
139	A	143	ARG	1	0.918	0.978	52.970	5.497	5.497	0.000	0.000	0.000
140	A	144	LEU	0	-0.028	-0.017	48.326	0.023	0.023	0.000	0.000	0.000
141	A	145	SER	0	0.026	0.018	52.374	0.033	0.033	0.000	0.000	0.000
142	A	146	ILE	0	-0.008	-0.022	46.096	-0.059	-0.059	0.000	0.000	0.000
143	A	147	GLN	0	-0.004	-0.007	48.807	0.189	0.189	0.000	0.000	0.000
144	A	148	SER	0	0.051	0.020	44.432	-0.127	-0.127	0.000	0.000	0.000
145	A	149	SER	0	0.006	-0.005	42.961	0.098	0.098	0.000	0.000	0.000
146	A	150	PRO	0	0.074	0.032	44.779	-0.081	-0.081	0.000	0.000	0.000
147	A	151	LYS	1	0.900	0.952	42.065	6.931	6.931	0.000	0.000	0.000
148	A	152	CYS	0	-0.079	-0.024	40.494	-0.239	-0.239	0.000	0.000	0.000
149	A	153	ILE	0	0.001	0.012	34.157	0.120	0.120	0.000	0.000	0.000
150	A	154	VAL	0	0.012	0.019	38.426	0.083	0.083	0.000	0.000	0.000
151	A	155	GLY	0	0.000	-0.005	37.592	-0.211	-0.211	0.000	0.000	0.000
152	A	156	LYS	1	0.834	0.922	37.426	7.896	7.896	0.000	0.000	0.000
153	A	157	PHE	0	-0.011	-0.015	36.583	-0.295	-0.295	0.000	0.000	0.000
154	A	158	ARG	1	0.832	0.915	30.901	9.772	9.772	0.000	0.000	0.000
155	A	159	MET	0	-0.005	-0.002	37.324	0.013	0.013	0.000	0.000	0.000
156	A	160	TYR	0	0.005	0.005	33.724	-0.024	-0.024	0.000	0.000	0.000
157	A	161	VAL	0	-0.003	0.000	39.605	0.117	0.117	0.000	0.000	0.000
158	A	162	ALA	0	0.026	0.010	38.059	-0.109	-0.109	0.000	0.000	0.000
159	A	163	VAL	0	-0.020	-0.031	39.928	0.173	0.173	0.000	0.000	0.000
160	A	164	TRP	0	-0.030	-0.023	35.156	-0.205	-0.205	0.000	0.000	0.000
161	A	165	THR	0	-0.018	-0.002	38.476	0.215	0.215	0.000	0.000	0.000
162	A	166	PRO	0	-0.011	-0.016	38.793	-0.154	-0.154	0.000	0.000	0.000
163	A	167	TYR	0	0.008	-0.001	36.372	-0.117	-0.117	0.000	0.000	0.000
164	A	168	GLY	0	0.041	0.019	34.652	-0.325	-0.325	0.000	0.000	0.000
165	A	169	VAL	0	-0.015	0.003	34.563	0.303	0.303	0.000	0.000	0.000
166	A	170	LEU	0	0.008	0.014	35.751	-0.170	-0.170	0.000	0.000	0.000
167	A	171	ARG	1	0.743	0.842	32.587	9.450	9.450	0.000	0.000	0.000
168	A	172	THR	0	0.036	0.022	38.237	-0.001	-0.001	0.000	0.000	0.000
169	A	173	SER	0	0.047	0.012	36.824	-0.171	-0.171	0.000	0.000	0.000
170	A	174	ARG	1	0.709	0.808	34.159	8.738	8.738	0.000	0.000	0.000
171	A	175	ASN	0	0.044	0.003	36.781	0.121	0.121	0.000	0.000	0.000
172	A	176	PRO	0	0.047	0.011	37.716	0.065	0.065	0.000	0.000	0.000
173	A	177	GLU	-1	-0.860	-0.914	39.945	-6.729	-6.729	0.000	0.000	0.000
174	A	178	THR	0	-0.036	-0.017	41.539	0.157	0.157	0.000	0.000	0.000
175	A	179	ASP	-1	-0.807	-0.869	38.265	-8.076	-8.076	0.000	0.000	0.000
176	A	180	THR	0	-0.031	-0.020	40.972	0.243	0.243	0.000	0.000	0.000
177	A	181	TYR	0	-0.084	-0.067	41.134	-0.229	-0.229	0.000	0.000	0.000
178	A	182	ILE	0	-0.018	-0.002	41.314	0.175	0.175	0.000	0.000	0.000
179	A	183	LEU	0	0.002	-0.011	42.436	-0.156	-0.156	0.000	0.000	0.000
180	A	184	PHE	0	-0.015	-0.004	41.518	-0.007	-0.007	0.000	0.000	0.000
181	A	185	ASN	0	-0.004	-0.030	46.331	0.194	0.194	0.000	0.000	0.000
182	A	186	PRO	0	0.022	0.016	49.755	0.027	0.027	0.000	0.000	0.000
183	A	187	TRP	0	-0.021	-0.029	52.444	0.046	0.046	0.000	0.000	0.000
184	A	188	CYS	0	-0.067	-0.012	51.159	0.034	0.034	0.000	0.000	0.000
185	A	189	GLU	-1	-0.817	-0.904	52.609	-5.499	-5.499	0.000	0.000	0.000
186	A	190	ASP	-1	-0.945	-0.969	49.992	-6.144	-6.144	0.000	0.000	0.000
187	A	191	ASP	-1	-0.791	-0.872	47.349	-6.836	-6.836	0.000	0.000	0.000
188	A	192	ALA	0	-0.030	-0.014	46.215	0.090	0.090	0.000	0.000	0.000
189	A	193	VAL	0	-0.008	-0.031	46.891	0.057	0.057	0.000	0.000	0.000
190	A	194	TYR	0	-0.091	-0.041	49.686	0.104	0.104	0.000	0.000	0.000
191	A	195	LEU	0	0.037	0.027	52.981	0.018	0.018	0.000	0.000	0.000
192	A	196	ASP	-1	-0.885	-0.936	56.010	-5.197	-5.197	0.000	0.000	0.000
193	A	197	ASN	0	0.038	0.021	59.255	0.098	0.098	0.000	0.000	0.000
194	A	198	GLU	-1	-0.789	-0.892	60.102	-5.322	-5.322	0.000	0.000	0.000
195	A	199	LYS	1	0.948	0.969	61.088	4.577	4.577	0.000	0.000	0.000
196	A	200	GLU	-1	-0.843	-0.923	58.855	-5.209	-5.209	0.000	0.000	0.000
197	A	201	ARG	1	0.800	0.892	56.184	5.319	5.319	0.000	0.000	0.000
198	A	202	GLU	-1	-0.912	-0.978	56.775	-5.265	-5.265	0.000	0.000	0.000
199	A	203	GLU	-1	-0.806	-0.879	58.356	-5.141	-5.141	0.000	0.000	0.000
200	A	204	TYR	0	-0.013	-0.029	54.640	-0.067	-0.067	0.000	0.000	0.000
201	A	205	VAL	0	-0.014	-0.005	51.376	-0.138	-0.138	0.000	0.000	0.000
202	A	206	LEU	0	-0.048	-0.025	53.305	-0.074	-0.074	0.000	0.000	0.000
203	A	207	ASN	0	0.000	0.021	55.726	0.010	0.010	0.000	0.000	0.000
204	A	208	ASP	-1	-0.805	-0.864	54.429	-5.490	-5.490	0.000	0.000	0.000
205	A	209	ILE	0	-0.011	-0.008	55.450	-0.038	-0.038	0.000	0.000	0.000
206	A	210	GLY	0	0.025	0.006	57.109	0.005	0.005	0.000	0.000	0.000
207	A	211	VAL	0	-0.006	0.009	58.045	0.025	0.025	0.000	0.000	0.000
208	A	212	ILE	0	-0.039	-0.015	54.612	-0.064	-0.064	0.000	0.000	0.000
209	A	213	PHE	0	0.045	0.014	58.756	0.066	0.066	0.000	0.000	0.000
210	A	214	TYR	0	0.053	0.019	59.620	-0.088	-0.088	0.000	0.000	0.000
211	A	215	GLY	0	-0.022	0.014	61.313	0.070	0.070	0.000	0.000	0.000
212	A	216	GLU	-1	-0.840	-0.929	63.220	-4.553	-4.553	0.000	0.000	0.000
213	A	217	VAL	0	0.042	0.015	65.344	0.033	0.033	0.000	0.000	0.000
214	A	218	ASN	0	-0.086	-0.041	66.941	0.065	0.065	0.000	0.000	0.000
215	A	219	ASP	-1	-0.811	-0.894	68.718	-4.296	-4.296	0.000	0.000	0.000
216	A	220	ILE	0	-0.009	0.008	65.060	-0.066	-0.066	0.000	0.000	0.000
217	A	221	LYS	1	0.813	0.909	64.319	4.481	4.481	0.000	0.000	0.000
218	A	222	THR	0	0.012	0.004	63.085	-0.067	-0.067	0.000	0.000	0.000
219	A	223	ARG	1	0.839	0.912	55.923	5.334	5.334	0.000	0.000	0.000
220	A	224	SER	0	0.018	-0.011	60.258	-0.065	-0.065	0.000	0.000	0.000
221	A	225	TRP	0	-0.069	-0.033	50.323	-0.006	-0.006	0.000	0.000	0.000
222	A	226	SER	0	0.022	0.014	54.469	0.005	0.005	0.000	0.000	0.000
223	A	227	TYR	0	-0.021	-0.004	51.724	-0.094	-0.094	0.000	0.000	0.000
224	A	228	GLY	0	0.074	0.041	50.487	-0.132	-0.132	0.000	0.000	0.000
225	A	229	GLN	0	0.002	-0.013	48.808	-0.103	-0.103	0.000	0.000	0.000
226	A	230	PHE	0	-0.015	-0.008	48.718	-0.121	-0.121	0.000	0.000	0.000
227	A	231	GLU	-1	-0.798	-0.898	50.188	-5.638	-5.638	0.000	0.000	0.000
228	A	232	ASP	-1	-0.829	-0.911	47.345	-6.437	-6.437	0.000	0.000	0.000
229	A	233	GLY	0	0.042	0.029	44.069	-0.011	-0.011	0.000	0.000	0.000
230	A	234	ILE	0	-0.015	0.001	43.180	-0.205	-0.205	0.000	0.000	0.000
231	A	235	LEU	0	0.066	0.025	42.904	-0.149	-0.149	0.000	0.000	0.000
232	A	236	ASP	-1	-0.796	-0.877	39.760	-7.506	-7.506	0.000	0.000	0.000
233	A	237	THR	0	-0.015	-0.007	38.751	-0.255	-0.255	0.000	0.000	0.000
234	A	238	CYS	0	-0.029	-0.011	38.833	-0.113	-0.113	0.000	0.000	0.000
235	A	239	LEU	0	-0.017	-0.015	36.617	-0.149	-0.149	0.000	0.000	0.000
236	A	240	TYR	0	-0.046	-0.046	32.758	-0.232	-0.232	0.000	0.000	0.000
237	A	241	VAL	0	0.025	0.019	34.217	-0.227	-0.227	0.000	0.000	0.000
238	A	242	MET	0	-0.017	-0.009	34.465	-0.197	-0.197	0.000	0.000	0.000
239	A	243	ASP	-1	-0.740	-0.832	30.870	-9.523	-9.523	0.000	0.000	0.000
240	A	244	ARG	1	0.794	0.878	29.774	8.486	8.486	0.000	0.000	0.000
241	A	245	ALA	0	0.003	0.006	30.202	-0.180	-0.180	0.000	0.000	0.000
242	A	246	GLN	0	-0.065	-0.026	24.493	-0.555	-0.555	0.000	0.000	0.000
243	A	247	MET	0	-0.014	0.009	28.417	-0.175	-0.175	0.000	0.000	0.000
244	A	248	ASP	-1	-0.866	-0.953	28.462	-9.860	-9.860	0.000	0.000	0.000
245	A	249	LEU	0	0.033	0.004	29.614	0.323	0.323	0.000	0.000	0.000
246	A	250	SER	0	-0.022	-0.030	31.146	0.175	0.175	0.000	0.000	0.000
247	A	251	GLY	0	-0.057	-0.021	32.962	0.196	0.196	0.000	0.000	0.000
248	A	252	ARG	1	0.836	0.884	31.136	9.231	9.231	0.000	0.000	0.000
249	A	253	GLY	0	0.058	0.046	36.786	0.177	0.177	0.000	0.000	0.000
250	A	254	ASN	0	-0.041	-0.013	38.361	0.344	0.344	0.000	0.000	0.000
251	A	255	PRO	0	0.090	0.040	40.018	-0.123	-0.123	0.000	0.000	0.000
252	A	256	ILE	0	0.066	0.050	41.092	0.016	0.016	0.000	0.000	0.000
253	A	257	LYS	1	0.865	0.935	31.468	9.152	9.152	0.000	0.000	0.000
254	A	258	VAL	0	0.027	0.012	37.792	-0.110	-0.110	0.000	0.000	0.000
255	A	259	SER	0	0.024	0.008	39.185	0.042	0.042	0.000	0.000	0.000
256	A	260	ARG	1	0.786	0.885	37.707	7.514	7.514	0.000	0.000	0.000
257	A	261	VAL	0	-0.033	-0.032	33.800	-0.041	-0.041	0.000	0.000	0.000
258	A	262	GLY	0	0.032	0.013	36.620	-0.051	-0.051	0.000	0.000	0.000
259	A	263	SER	0	-0.007	-0.026	38.949	0.026	0.026	0.000	0.000	0.000
260	A	264	ALA	0	-0.046	-0.024	36.493	0.081	0.081	0.000	0.000	0.000
261	A	265	MET	0	-0.011	0.005	33.447	-0.106	-0.106	0.000	0.000	0.000
262	A	266	VAL	0	-0.042	0.004	37.412	0.031	0.031	0.000	0.000	0.000
263	A	267	ASN	0	0.014	0.010	40.711	-0.027	-0.027	0.000	0.000	0.000
264	A	268	ALA	0	0.008	0.000	37.368	-0.146	-0.146	0.000	0.000	0.000
265	A	269	LYS	1	0.849	0.942	34.800	7.887	7.887	0.000	0.000	0.000
266	A	270	ASP	-1	-0.929	-0.973	32.791	-8.604	-8.604	0.000	0.000	0.000
267	A	271	ASP	-1	-0.936	-0.970	31.584	-8.335	-8.335	0.000	0.000	0.000
268	A	272	GLU	-1	-0.872	-0.927	30.183	-9.119	-9.119	0.000	0.000	0.000
269	A	273	GLY	0	0.021	0.003	33.412	0.147	0.147	0.000	0.000	0.000
270	A	274	VAL	0	-0.059	-0.039	36.571	0.049	0.049	0.000	0.000	0.000
271	A	275	LEU	0	-0.011	0.003	39.689	0.110	0.110	0.000	0.000	0.000
272	A	276	VAL	0	0.021	0.028	40.132	-0.071	-0.071	0.000	0.000	0.000
273	A	277	GLY	0	-0.005	-0.012	42.359	0.159	0.159	0.000	0.000	0.000
274	A	278	SER	0	-0.036	-0.030	45.068	-0.017	-0.017	0.000	0.000	0.000
275	A	279	TRP	0	0.065	0.020	46.354	0.016	0.016	0.000	0.000	0.000
276	A	280	ASP	-1	-0.767	-0.861	49.263	-5.845	-5.845	0.000	0.000	0.000
277	A	281	ASN	0	-0.009	-0.002	52.227	0.116	0.116	0.000	0.000	0.000
278	A	282	ILE	0	-0.050	-0.020	52.448	0.107	0.107	0.000	0.000	0.000
279	A	283	TYR	0	-0.079	-0.074	49.742	0.018	0.018	0.000	0.000	0.000
280	A	284	ALA	0	0.037	0.025	49.306	0.012	0.012	0.000	0.000	0.000
281	A	285	TYR	0	-0.052	-0.041	45.500	-0.112	-0.112	0.000	0.000	0.000
282	A	286	GLY	0	0.022	0.009	45.825	-0.168	-0.168	0.000	0.000	0.000
283	A	287	VAL	0	-0.021	0.001	47.781	0.138	0.138	0.000	0.000	0.000
284	A	288	PRO	0	0.023	0.004	49.968	-0.052	-0.052	0.000	0.000	0.000
285	A	289	PRO	0	0.003	0.018	49.874	0.033	0.033	0.000	0.000	0.000
286	A	290	SER	0	-0.005	0.000	51.969	0.049	0.049	0.000	0.000	0.000
287	A	291	ALA	0	0.017	0.033	53.842	0.089	0.089	0.000	0.000	0.000
288	A	292	TRP	0	-0.002	0.018	47.494	0.073	0.073	0.000	0.000	0.000
289	A	293	THR	0	-0.018	-0.035	53.343	0.064	0.064	0.000	0.000	0.000
290	A	294	GLY	0	0.063	0.014	52.906	0.079	0.079	0.000	0.000	0.000
291	A	295	SER	0	-0.037	-0.019	47.807	-0.041	-0.041	0.000	0.000	0.000
292	A	296	VAL	0	-0.010	0.004	47.430	-0.137	-0.137	0.000	0.000	0.000
293	A	297	ASP	-1	-0.819	-0.912	47.165	-6.049	-6.049	0.000	0.000	0.000
294	A	298	ILE	0	0.023	0.019	44.346	-0.102	-0.102	0.000	0.000	0.000
295	A	299	LEU	0	0.015	-0.002	42.441	-0.170	-0.170	0.000	0.000	0.000
296	A	300	LEU	0	0.003	-0.001	42.087	-0.182	-0.182	0.000	0.000	0.000
297	A	301	GLU	-1	-0.909	-0.938	42.380	-6.806	-6.806	0.000	0.000	0.000
298	A	302	TYR	0	0.039	0.031	34.984	-0.162	-0.162	0.000	0.000	0.000
299	A	303	ARG	1	0.778	0.882	34.218	7.896	7.896	0.000	0.000	0.000
300	A	304	SER	0	-0.061	-0.042	37.548	-0.182	-0.182	0.000	0.000	0.000
301	A	305	SER	0	0.004	-0.006	38.011	-0.180	-0.180	0.000	0.000	0.000
302	A	306	GLU	-1	-0.837	-0.861	32.686	-8.901	-8.901	0.000	0.000	0.000
303	A	307	ASN	0	-0.034	-0.015	34.285	-0.341	-0.341	0.000	0.000	0.000
304	A	308	PRO	0	0.006	0.015	35.666	0.194	0.194	0.000	0.000	0.000
305	A	309	VAL	0	-0.018	-0.006	38.835	0.095	0.095	0.000	0.000	0.000
306	A	310	ARG	1	0.933	0.982	39.729	6.980	6.980	0.000	0.000	0.000
307	A	311	TYR	0	0.043	-0.001	44.505	0.013	0.013	0.000	0.000	0.000
308	A	312	GLY	0	-0.021	-0.001	46.632	0.084	0.084	0.000	0.000	0.000
309	A	313	GLN	0	-0.002	-0.023	47.878	0.074	0.074	0.000	0.000	0.000
310	A	314	CYM	-1	-0.725	-0.728	49.409	-5.754	-5.754	0.000	0.000	0.000
311	A	315	TRP	0	0.045	0.027	50.331	-0.040	-0.040	0.000	0.000	0.000
312	A	316	VAL	0	-0.046	-0.001	48.203	-0.015	-0.015	0.000	0.000	0.000
313	A	317	PHE	0	-0.016	-0.015	45.139	-0.092	-0.092	0.000	0.000	0.000
314	A	318	ALA	0	0.067	0.037	46.911	-0.099	-0.099	0.000	0.000	0.000
315	A	319	GLY	0	0.046	0.013	49.409	0.003	0.003	0.000	0.000	0.000
316	A	320	VAL	0	0.009	-0.005	44.249	-0.026	-0.026	0.000	0.000	0.000
317	A	321	PHE	0	-0.012	-0.014	42.230	-0.129	-0.129	0.000	0.000	0.000
318	A	322	ASN	0	0.035	0.010	45.879	-0.066	-0.066	0.000	0.000	0.000
319	A	323	THR	0	-0.046	-0.029	46.679	0.031	0.031	0.000	0.000	0.000
320	A	324	PHE	0	-0.018	-0.010	39.313	-0.042	-0.042	0.000	0.000	0.000
321	A	325	LEU	0	-0.002	-0.002	44.285	-0.078	-0.078	0.000	0.000	0.000
322	A	326	ARG	1	0.853	0.942	46.229	5.632	5.632	0.000	0.000	0.000
323	A	327	CYS	0	-0.091	-0.029	45.400	-0.023	-0.023	0.000	0.000	0.000
324	A	328	LEU	0	-0.015	-0.003	41.044	-0.059	-0.059	0.000	0.000	0.000
325	A	329	GLY	0	-0.003	-0.006	44.972	-0.050	-0.050	0.000	0.000	0.000
326	A	330	ILE	0	-0.043	-0.017	43.543	0.033	0.033	0.000	0.000	0.000
327	A	331	PRO	0	-0.006	0.007	48.108	0.037	0.037	0.000	0.000	0.000
328	A	332	ALA	0	0.019	0.005	49.570	-0.073	-0.073	0.000	0.000	0.000
329	A	333	ARG	1	0.850	0.921	51.712	5.467	5.467	0.000	0.000	0.000
330	A	334	ILE	0	0.022	0.018	52.255	-0.095	-0.095	0.000	0.000	0.000
331	A	335	VAL	0	-0.019	0.020	54.211	0.113	0.113	0.000	0.000	0.000
332	A	336	THR	0	-0.027	-0.034	55.517	-0.121	-0.121	0.000	0.000	0.000
333	A	337	ASN	0	0.025	0.014	56.906	0.148	0.148	0.000	0.000	0.000
334	A	338	TYR	0	-0.034	-0.056	58.773	-0.045	-0.045	0.000	0.000	0.000
335	A	339	PHE	0	-0.039	-0.031	61.063	0.028	0.028	0.000	0.000	0.000
336	A	340	SER	0	0.007	-0.017	55.070	-0.004	-0.004	0.000	0.000	0.000
337	A	341	ALA	0	0.001	0.008	56.109	0.001	0.001	0.000	0.000	0.000
338	A	342	HIS	1	0.774	0.881	47.797	6.020	6.020	0.000	0.000	0.000
339	A	343	ASP	-1	-0.873	-0.959	48.389	-6.088	-6.088	0.000	0.000	0.000
340	A	344	ASN	0	0.024	0.011	50.109	-0.059	-0.059	0.000	0.000	0.000
341	A	345	ASP	-1	-0.820	-0.891	47.762	-6.205	-6.205	0.000	0.000	0.000
342	A	346	ALA	0	-0.012	-0.010	49.354	-0.030	-0.030	0.000	0.000	0.000
343	A	347	ASN	0	-0.068	-0.047	51.288	0.109	0.109	0.000	0.000	0.000
344	A	348	LEU	0	-0.009	-0.010	54.442	0.016	0.016	0.000	0.000	0.000
345	A	349	GLN	0	-0.023	-0.019	57.424	0.060	0.060	0.000	0.000	0.000
346	A	350	MET	0	0.038	0.027	56.224	-0.065	-0.065	0.000	0.000	0.000
347	A	351	ASP	-1	-0.832	-0.919	59.471	-4.999	-4.999	0.000	0.000	0.000
348	A	352	ILE	0	-0.057	-0.021	61.346	-0.018	-0.018	0.000	0.000	0.000
349	A	353	PHE	0	0.026	0.002	60.217	0.063	0.063	0.000	0.000	0.000
350	A	354	LEU	0	-0.036	-0.014	65.384	0.025	0.025	0.000	0.000	0.000
351	A	355	GLU	-1	-0.838	-0.922	68.938	-4.514	-4.514	0.000	0.000	0.000
352	A	356	GLU	-1	-0.827	-0.917	70.969	-4.178	-4.178	0.000	0.000	0.000
353	A	357	ASP	-1	-0.882	-0.927	73.849	-4.095	-4.095	0.000	0.000	0.000
354	A	358	GLY	0	0.044	0.011	74.317	0.054	0.054	0.000	0.000	0.000
355	A	359	ASN	0	-0.008	0.013	72.102	-0.037	-0.037	0.000	0.000	0.000
356	A	360	VAL	0	0.055	0.041	66.595	-0.027	-0.027	0.000	0.000	0.000
357	A	361	ASN	0	-0.011	-0.024	64.927	-0.066	-0.066	0.000	0.000	0.000
358	A	362	SER	0	0.023	0.005	64.282	-0.088	-0.088	0.000	0.000	0.000
359	A	363	LYS	1	0.938	0.959	60.809	4.870	4.870	0.000	0.000	0.000
360	A	364	LEU	0	-0.045	-0.023	60.303	-0.101	-0.101	0.000	0.000	0.000
361	A	365	THR	0	0.024	0.032	60.122	-0.059	-0.059	0.000	0.000	0.000
362	A	366	LYS	1	0.767	0.862	55.852	5.150	5.150	0.000	0.000	0.000
363	A	367	ASP	-1	-0.844	-0.878	54.920	-5.551	-5.551	0.000	0.000	0.000
364	A	368	SER	0	-0.079	-0.049	56.470	0.091	0.091	0.000	0.000	0.000
365	A	369	VAL	0	0.021	0.023	57.009	-0.075	-0.075	0.000	0.000	0.000
366	A	370	TRP	0	-0.046	-0.029	50.598	0.023	0.023	0.000	0.000	0.000
367	A	371	ASN	0	0.028	0.014	58.062	0.065	0.065	0.000	0.000	0.000
368	A	372	TYR	0	-0.017	-0.033	56.827	0.027	0.027	0.000	0.000	0.000
369	A	373	HIS	1	0.753	0.819	50.291	5.806	5.806	0.000	0.000	0.000
370	A	374	CYS	0	-0.010	-0.023	53.334	0.066	0.066	0.000	0.000	0.000
371	A	375	TRP	0	-0.034	-0.006	50.116	-0.129	-0.129	0.000	0.000	0.000
372	A	376	ASN	0	-0.033	-0.030	48.580	0.039	0.039	0.000	0.000	0.000
373	A	377	GLU	-1	-0.738	-0.824	50.497	-5.576	-5.576	0.000	0.000	0.000
374	A	378	ALA	0	-0.007	-0.017	47.815	0.003	0.003	0.000	0.000	0.000
375	A	379	TRP	0	-0.010	-0.009	49.780	0.005	0.005	0.000	0.000	0.000
376	A	380	MET	0	-0.056	-0.029	45.796	-0.174	-0.174	0.000	0.000	0.000
377	A	381	THR	0	-0.009	0.009	48.613	0.012	0.012	0.000	0.000	0.000
378	A	382	ARG	1	0.739	0.815	44.751	6.600	6.600	0.000	0.000	0.000
379	A	383	PRO	0	-0.021	-0.014	44.279	0.037	0.037	0.000	0.000	0.000
380	A	384	ASP	-1	-0.817	-0.864	42.820	-7.049	-7.049	0.000	0.000	0.000
381	A	385	LEU	0	-0.029	-0.001	44.583	-0.020	-0.020	0.000	0.000	0.000
382	A	386	PRO	0	-0.004	0.005	47.955	0.025	0.025	0.000	0.000	0.000
383	A	387	VAL	0	0.022	-0.014	51.223	0.012	0.012	0.000	0.000	0.000
384	A	388	GLY	0	0.013	0.012	53.718	0.064	0.064	0.000	0.000	0.000
385	A	389	PHE	0	0.029	0.024	51.348	0.057	0.057	0.000	0.000	0.000
386	A	390	GLY	0	-0.019	0.012	51.314	-0.099	-0.099	0.000	0.000	0.000
387	A	391	GLY	0	0.041	0.022	52.262	0.107	0.107	0.000	0.000	0.000
388	A	392	TRP	0	0.032	0.005	52.023	-0.163	-0.163	0.000	0.000	0.000
389	A	393	GLN	0	-0.028	-0.013	48.098	-0.107	-0.107	0.000	0.000	0.000
390	A	394	ALA	0	0.050	0.040	49.993	-0.013	-0.013	0.000	0.000	0.000
391	A	395	VAL	0	-0.014	-0.032	44.403	-0.168	-0.168	0.000	0.000	0.000
392	A	396	ASP	-1	-0.715	-0.846	46.497	-6.104	-6.104	0.000	0.000	0.000
393	A	397	SER	0	-0.013	-0.026	43.708	-0.101	-0.101	0.000	0.000	0.000
394	A	398	THR	0	-0.042	-0.018	43.906	-0.083	-0.083	0.000	0.000	0.000
395	A	399	PRO	0	-0.062	-0.035	41.931	0.043	0.043	0.000	0.000	0.000
396	A	400	GLN	0	0.069	0.024	43.970	0.209	0.209	0.000	0.000	0.000
397	A	401	GLU	-1	-0.885	-0.959	41.848	-7.267	-7.267	0.000	0.000	0.000
398	A	402	ASN	0	0.003	-0.011	41.051	0.009	0.009	0.000	0.000	0.000
399	A	403	SER	0	-0.050	-0.040	40.564	0.013	0.013	0.000	0.000	0.000
400	A	404	ASP	-1	-0.960	-0.969	36.787	-7.937	-7.937	0.000	0.000	0.000
401	A	405	GLY	0	0.007	0.011	36.970	-0.249	-0.249	0.000	0.000	0.000
402	A	406	MET	0	-0.008	0.036	39.085	0.166	0.166	0.000	0.000	0.000
403	A	407	TYR	0	-0.072	-0.037	34.221	-0.203	-0.203	0.000	0.000	0.000
404	A	408	ARG	1	0.899	0.979	37.176	7.774	7.774	0.000	0.000	0.000
405	A	409	CYS	0	-0.013	-0.001	42.074	-0.104	-0.104	0.000	0.000	0.000
406	A	410	GLY	0	0.038	0.036	44.095	0.119	0.119	0.000	0.000	0.000
407	A	411	PRO	0	-0.082	-0.059	42.435	-0.219	-0.219	0.000	0.000	0.000
408	A	412	ALA	0	0.045	0.029	45.595	-0.087	-0.087	0.000	0.000	0.000
409	A	413	SER	0	0.004	-0.017	48.330	0.132	0.132	0.000	0.000	0.000
410	A	414	VAL	0	0.038	0.011	51.114	0.018	0.018	0.000	0.000	0.000
411	A	415	GLN	0	0.030	0.027	54.365	0.146	0.146	0.000	0.000	0.000
412	A	416	ALA	0	-0.004	-0.003	52.172	0.073	0.073	0.000	0.000	0.000
413	A	417	ILE	0	-0.040	-0.017	51.424	0.029	0.029	0.000	0.000	0.000
414	A	418	LYS	1	0.878	0.954	54.952	5.028	5.028	0.000	0.000	0.000
415	A	419	HIS	0	-0.103	-0.074	57.664	0.169	0.169	0.000	0.000	0.000
416	A	420	GLY	0	0.062	0.049	56.433	0.033	0.033	0.000	0.000	0.000
417	A	421	HIS	0	-0.022	-0.005	53.443	-0.077	-0.077	0.000	0.000	0.000
418	A	422	VAL	0	-0.011	-0.030	50.965	-0.109	-0.109	0.000	0.000	0.000
419	A	423	CYS	0	-0.016	0.002	48.735	-0.099	-0.099	0.000	0.000	0.000
420	A	424	PHE	0	-0.045	-0.018	47.135	-0.168	-0.168	0.000	0.000	0.000
421	A	425	GLN	0	-0.030	-0.003	41.177	-0.059	-0.059	0.000	0.000	0.000
422	A	426	PHE	0	-0.016	-0.037	39.262	0.031	0.031	0.000	0.000	0.000
423	A	427	ASP	-1	-0.705	-0.850	42.255	-7.041	-7.041	0.000	0.000	0.000
424	A	428	ALA	0	0.044	0.033	45.282	0.100	0.100	0.000	0.000	0.000
425	A	429	PRO	0	0.020	0.013	47.572	0.120	0.120	0.000	0.000	0.000
426	A	430	PHE	0	0.053	0.027	45.310	0.080	0.080	0.000	0.000	0.000
427	A	431	VAL	0	-0.008	0.013	48.787	0.070	0.070	0.000	0.000	0.000
428	A	432	PHE	0	0.017	-0.002	51.358	0.108	0.108	0.000	0.000	0.000
429	A	433	ALA	0	0.024	0.008	52.919	0.118	0.118	0.000	0.000	0.000
430	A	434	GLU	-1	-0.778	-0.846	51.637	-5.717	-5.717	0.000	0.000	0.000
431	A	435	VAL	0	-0.030	-0.035	55.044	0.090	0.090	0.000	0.000	0.000
432	A	436	ASN	0	-0.011	-0.005	57.753	0.165	0.165	0.000	0.000	0.000
433	A	437	SER	0	-0.001	0.013	57.104	0.012	0.012	0.000	0.000	0.000
434	A	438	ASP	-1	-0.826	-0.894	59.810	-4.856	-4.856	0.000	0.000	0.000
435	A	439	LEU	0	-0.036	-0.014	62.009	-0.073	-0.073	0.000	0.000	0.000
436	A	440	ILE	0	-0.008	-0.007	62.680	0.088	0.088	0.000	0.000	0.000
437	A	441	TYR	0	-0.037	-0.043	64.786	-0.010	-0.010	0.000	0.000	0.000
438	A	442	ILE	0	0.017	0.002	63.134	0.061	0.061	0.000	0.000	0.000
439	A	443	THR	0	-0.050	-0.024	67.295	-0.003	-0.003	0.000	0.000	0.000
440	A	444	ALA	0	0.037	0.019	65.668	-0.031	-0.031	0.000	0.000	0.000
441	A	445	LYS	1	0.812	0.884	67.584	4.308	4.308	0.000	0.000	0.000
442	A	446	LYS	1	0.861	0.905	68.825	4.128	4.128	0.000	0.000	0.000
443	A	447	ASP	-1	-0.857	-0.894	69.817	-4.405	-4.405	0.000	0.000	0.000
444	A	448	GLY	0	-0.009	-0.001	66.158	-0.041	-0.041	0.000	0.000	0.000
445	A	449	THR	0	-0.101	-0.060	65.451	-0.058	-0.058	0.000	0.000	0.000
446	A	450	HIS	0	0.047	0.015	62.160	0.067	0.067	0.000	0.000	0.000
447	A	451	VAL	0	-0.022	-0.014	66.934	0.016	0.016	0.000	0.000	0.000
448	A	452	VAL	0	0.041	0.029	66.191	0.002	0.002	0.000	0.000	0.000
449	A	453	GLU	-1	-0.846	-0.899	68.822	-4.152	-4.152	0.000	0.000	0.000
450	A	454	ASN	0	-0.011	-0.027	70.100	0.076	0.076	0.000	0.000	0.000
451	A	455	VAL	0	0.032	0.018	66.352	-0.069	-0.069	0.000	0.000	0.000
452	A	456	ASP	-1	-0.839	-0.895	67.362	-4.409	-4.409	0.000	0.000	0.000
453	A	457	ALA	0	0.015	0.005	65.673	-0.074	-0.074	0.000	0.000	0.000
454	A	458	THR	0	-0.029	-0.005	66.150	-0.012	-0.012	0.000	0.000	0.000
455	A	459	HIS	0	-0.023	-0.009	63.814	0.061	0.061	0.000	0.000	0.000
456	A	460	ILE	0	-0.016	-0.024	59.241	-0.019	-0.019	0.000	0.000	0.000
457	A	461	GLY	0	-0.001	0.012	60.993	0.007	0.007	0.000	0.000	0.000
458	A	462	LYS	1	0.845	0.944	61.529	4.566	4.566	0.000	0.000	0.000
459	A	463	LEU	0	0.000	-0.004	63.676	0.055	0.055	0.000	0.000	0.000
460	A	464	ILE	0	-0.003	0.006	58.631	-0.074	-0.074	0.000	0.000	0.000
461	A	465	VAL	0	0.006	0.005	60.980	0.048	0.048	0.000	0.000	0.000
462	A	466	THR	0	-0.033	-0.033	57.887	-0.116	-0.116	0.000	0.000	0.000
463	A	467	LYS	1	0.845	0.925	59.955	5.078	5.078	0.000	0.000	0.000
464	A	468	GLN	0	-0.015	0.008	61.707	-0.005	-0.005	0.000	0.000	0.000
465	A	469	ILE	0	-0.001	-0.013	61.709	-0.033	-0.033	0.000	0.000	0.000
466	A	470	GLY	0	-0.042	-0.022	63.279	0.079	0.079	0.000	0.000	0.000
467	A	471	GLY	0	-0.029	-0.020	64.816	0.084	0.084	0.000	0.000	0.000
468	A	472	ASP	-1	-0.853	-0.936	64.039	-4.862	-4.862	0.000	0.000	0.000
469	A	473	GLY	0	0.002	0.021	65.792	0.001	0.001	0.000	0.000	0.000
470	A	474	MET	0	-0.023	-0.007	64.771	-0.075	-0.075	0.000	0.000	0.000
471	A	475	MET	0	-0.040	-0.028	63.397	0.054	0.054	0.000	0.000	0.000
472	A	476	ASP	-1	-0.817	-0.892	63.712	-4.777	-4.777	0.000	0.000	0.000
473	A	477	ILE	0	-0.001	-0.007	58.593	0.012	0.012	0.000	0.000	0.000
474	A	478	THR	0	0.048	0.001	61.754	-0.100	-0.100	0.000	0.000	0.000
475	A	479	ASP	-1	-0.870	-0.932	62.638	-4.881	-4.881	0.000	0.000	0.000
476	A	480	THR	0	-0.100	-0.061	59.520	-0.062	-0.062	0.000	0.000	0.000
477	A	481	TYR	0	-0.020	-0.050	54.359	-0.135	-0.135	0.000	0.000	0.000
478	A	482	LYS	1	0.866	0.935	59.227	4.895	4.895	0.000	0.000	0.000
479	A	483	PHE	0	-0.010	-0.011	62.083	0.061	0.061	0.000	0.000	0.000
480	A	484	GLN	0	-0.010	0.001	65.412	-0.052	-0.052	0.000	0.000	0.000
481	A	485	GLU	-1	-0.861	-0.945	67.718	-4.529	-4.529	0.000	0.000	0.000
482	A	486	GLY	0	-0.045	-0.024	69.395	0.076	0.076	0.000	0.000	0.000
483	A	487	GLN	0	-0.076	-0.029	69.069	0.074	0.074	0.000	0.000	0.000
484	A	488	GLU	-1	-0.835	-0.920	69.302	-4.544	-4.544	0.000	0.000	0.000
485	A	489	GLU	-1	-0.922	-0.980	65.471	-4.621	-4.621	0.000	0.000	0.000
486	A	490	GLU	-1	-0.892	-0.939	64.477	-4.808	-4.808	0.000	0.000	0.000
487	A	491	ARG	1	0.830	0.908	64.110	4.593	4.593	0.000	0.000	0.000
488	A	492	LEU	0	0.006	0.000	62.882	-0.062	-0.062	0.000	0.000	0.000
489	A	493	ALA	0	0.001	0.015	60.399	-0.096	-0.096	0.000	0.000	0.000
490	A	494	LEU	0	0.020	0.000	59.403	-0.123	-0.123	0.000	0.000	0.000
491	A	495	GLU	-1	-0.868	-0.925	59.658	-4.916	-4.916	0.000	0.000	0.000
492	A	496	THR	0	-0.069	-0.046	56.470	-0.090	-0.090	0.000	0.000	0.000
493	A	497	ALA	0	-0.003	-0.003	55.264	-0.117	-0.117	0.000	0.000	0.000
494	A	498	LEU	0	-0.057	-0.022	54.676	-0.106	-0.106	0.000	0.000	0.000
495	A	499	MET	0	-0.065	-0.015	55.513	-0.033	-0.033	0.000	0.000	0.000
496	A	500	TYR	0	-0.100	-0.059	51.173	-0.129	-0.129	0.000	0.000	0.000
497	A	501	GLY	0	0.027	0.009	50.223	-0.121	-0.121	0.000	0.000	0.000
498	A	502	ALA	0	-0.015	0.014	51.154	-0.031	-0.031	0.000	0.000	0.000
499	A	503	LYS	1	0.805	0.896	49.582	6.150	6.150	0.000	0.000	0.000
500	A	504	LYS	1	0.838	0.906	55.347	5.060	5.060	0.000	0.000	0.000
501	A	505	PRO	0	-0.020	0.000	55.637	0.043	0.043	0.000	0.000	0.000
502	A	506	LEU	0	0.010	0.013	58.251	0.045	0.045	0.000	0.000	0.000
503	A	507	ASN	0	0.010	0.002	61.968	-0.023	-0.023	0.000	0.000	0.000
504	A	508	THR	0	0.011	-0.004	64.675	0.025	0.025	0.000	0.000	0.000
505	A	509	GLU	-1	-0.887	-0.936	67.343	-4.500	-4.500	0.000	0.000	0.000
506	A	510	GLY	0	0.013	-0.002	69.973	0.076	0.076	0.000	0.000	0.000
507	A	511	VAL	0	-0.041	-0.004	69.607	0.059	0.059	0.000	0.000	0.000
508	A	512	MET	0	0.020	0.025	72.195	0.025	0.025	0.000	0.000	0.000
509	A	513	LYS	1	0.862	0.954	74.780	4.223	4.223	0.000	0.000	0.000
510	A	514	SER	0	0.038	0.009	74.995	0.006	0.006	0.000	0.000	0.000
511	A	515	ARG	1	0.832	0.914	77.165	3.866	3.866	0.000	0.000	0.000
512	A	516	SER	0	0.029	-0.005	77.942	0.009	0.009	0.000	0.000	0.000
513	A	517	ASN	0	-0.028	-0.010	80.438	0.011	0.011	0.000	0.000	0.000
514	A	518	VAL	0	-0.075	-0.041	82.340	0.046	0.046	0.000	0.000	0.000
515	A	519	ASP	-1	-0.854	-0.902	80.322	-3.890	-3.890	0.000	0.000	0.000
516	A	520	MET	0	-0.054	-0.046	75.706	0.060	0.060	0.000	0.000	0.000
517	A	521	ASP	-1	-0.833	-0.916	75.423	-4.187	-4.187	0.000	0.000	0.000
518	A	522	PHE	0	-0.080	-0.045	71.921	0.065	0.065	0.000	0.000	0.000
519	A	523	GLU	-1	-0.831	-0.892	76.077	-4.096	-4.096	0.000	0.000	0.000
520	A	524	VAL	0	0.003	-0.004	72.878	0.046	0.046	0.000	0.000	0.000
521	A	525	GLU	-1	-0.834	-0.884	75.409	-3.849	-3.849	0.000	0.000	0.000
522	A	526	ASN	0	-0.012	-0.015	72.534	0.010	0.010	0.000	0.000	0.000
523	A	527	ALA	0	0.010	0.016	73.660	0.059	0.059	0.000	0.000	0.000
524	A	528	VAL	0	-0.030	-0.015	72.977	-0.056	-0.056	0.000	0.000	0.000
525	A	529	LEU	0	0.048	0.019	68.404	0.030	0.030	0.000	0.000	0.000
526	A	530	GLY	0	-0.018	-0.025	71.998	0.033	0.033	0.000	0.000	0.000
527	A	531	LYS	1	0.864	0.937	74.511	4.014	4.014	0.000	0.000	0.000
528	A	532	ASP	-1	-0.768	-0.860	76.337	-3.903	-3.903	0.000	0.000	0.000
529	A	533	PHE	0	-0.044	-0.018	73.250	-0.003	-0.003	0.000	0.000	0.000
530	A	534	LYS	1	0.828	0.896	78.550	3.777	3.777	0.000	0.000	0.000
531	A	535	LEU	0	0.035	0.041	75.039	-0.034	-0.034	0.000	0.000	0.000
532	A	536	SER	0	-0.047	-0.049	78.460	0.083	0.083	0.000	0.000	0.000
533	A	537	ILE	0	0.054	0.029	78.364	-0.032	-0.032	0.000	0.000	0.000
534	A	538	THR	0	-0.045	-0.032	80.615	0.084	0.084	0.000	0.000	0.000
535	A	539	PHE	0	0.046	0.022	81.159	-0.030	-0.030	0.000	0.000	0.000
536	A	540	ARG	1	0.872	0.908	83.885	3.603	3.603	0.000	0.000	0.000
537	A	541	ASN	0	-0.009	-0.012	85.086	-0.063	-0.063	0.000	0.000	0.000
538	A	542	ASN	0	0.005	0.000	84.396	0.103	0.103	0.000	0.000	0.000
539	A	543	SER	0	0.001	0.005	87.614	-0.003	-0.003	0.000	0.000	0.000
540	A	544	HIS	0	0.000	-0.019	89.509	-0.016	-0.016	0.000	0.000	0.000
541	A	545	ASN	0	0.048	0.007	89.138	0.032	0.032	0.000	0.000	0.000
542	A	546	ARG	1	0.830	0.933	91.713	3.325	3.325	0.000	0.000	0.000
543	A	547	TYR	0	-0.006	-0.010	86.836	-0.012	-0.012	0.000	0.000	0.000
544	A	548	THR	0	-0.051	-0.051	87.916	0.016	0.016	0.000	0.000	0.000
545	A	549	ILE	0	-0.035	-0.030	82.028	-0.032	-0.032	0.000	0.000	0.000
546	A	550	THR	0	0.036	0.025	80.601	0.034	0.034	0.000	0.000	0.000
547	A	551	ALA	0	-0.058	-0.035	79.024	-0.047	-0.047	0.000	0.000	0.000
548	A	552	TYR	0	0.001	-0.008	75.103	0.041	0.041	0.000	0.000	0.000
549	A	553	LEU	0	-0.028	-0.006	74.141	-0.030	-0.030	0.000	0.000	0.000
550	A	554	SER	0	-0.060	-0.056	69.737	-0.012	-0.012	0.000	0.000	0.000
551	A	555	ALA	0	0.016	0.014	70.414	-0.027	-0.027	0.000	0.000	0.000
552	A	556	ASN	0	-0.009	-0.024	65.333	-0.035	-0.035	0.000	0.000	0.000
553	A	557	ILE	0	0.011	0.021	63.540	0.004	0.004	0.000	0.000	0.000
554	A	558	THR	0	-0.016	-0.014	61.175	-0.014	-0.014	0.000	0.000	0.000
555	A	559	PHE	0	0.015	0.020	54.602	0.019	0.019	0.000	0.000	0.000
556	A	560	TYR	0	-0.054	-0.107	53.112	0.026	0.026	0.000	0.000	0.000
557	A	561	THR	0	0.033	0.011	53.257	0.066	0.066	0.000	0.000	0.000
558	A	562	GLY	0	0.064	0.043	56.533	-0.027	-0.027	0.000	0.000	0.000
559	A	563	VAL	0	-0.015	-0.008	54.565	0.061	0.061	0.000	0.000	0.000
560	A	564	PRO	0	0.000	-0.002	58.048	0.029	0.029	0.000	0.000	0.000
561	A	565	LYS	1	0.856	0.921	59.999	4.791	4.791	0.000	0.000	0.000
562	A	566	ALA	0	-0.021	-0.028	61.405	0.004	0.004	0.000	0.000	0.000
563	A	567	GLU	-1	-0.824	-0.860	65.007	-4.361	-4.361	0.000	0.000	0.000
564	A	568	PHE	0	-0.081	-0.051	68.225	0.023	0.023	0.000	0.000	0.000
565	A	569	LYS	1	0.808	0.884	70.770	4.012	4.012	0.000	0.000	0.000
566	A	570	LYS	1	0.897	0.953	72.511	4.142	4.142	0.000	0.000	0.000
567	A	571	GLU	-1	-0.899	-0.941	75.103	-3.836	-3.836	0.000	0.000	0.000
568	A	572	THR	0	0.003	0.000	78.016	-0.058	-0.058	0.000	0.000	0.000
569	A	573	PHE	0	-0.024	-0.011	79.012	0.045	0.045	0.000	0.000	0.000
570	A	574	ASP	-1	-0.838	-0.896	83.188	-3.710	-3.710	0.000	0.000	0.000
571	A	575	VAL	0	-0.052	-0.022	84.979	0.050	0.050	0.000	0.000	0.000
572	A	576	THR	0	-0.007	-0.010	87.081	0.004	0.004	0.000	0.000	0.000
573	A	577	LEU	0	-0.065	-0.017	86.825	0.026	0.026	0.000	0.000	0.000
574	A	578	GLU	-1	-0.776	-0.887	90.597	-3.305	-3.305	0.000	0.000	0.000
575	A	579	PRO	0	0.003	0.012	91.914	-0.039	-0.039	0.000	0.000	0.000
576	A	580	LEU	0	-0.047	-0.009	91.327	0.030	0.030	0.000	0.000	0.000
577	A	581	SER	0	-0.041	-0.007	91.729	0.015	0.015	0.000	0.000	0.000
578	A	582	PHE	0	-0.019	-0.036	86.703	-0.030	-0.030	0.000	0.000	0.000
579	A	583	LYS	1	0.908	0.961	87.476	3.549	3.549	0.000	0.000	0.000
580	A	584	LYS	1	0.917	0.950	84.033	3.648	3.648	0.000	0.000	0.000
581	A	585	GLU	-1	-0.828	-0.897	83.289	-3.556	-3.556	0.000	0.000	0.000
582	A	586	ALA	0	-0.081	-0.032	82.893	-0.049	-0.049	0.000	0.000	0.000
583	A	587	VAL	0	0.041	0.023	79.043	0.029	0.029	0.000	0.000	0.000
584	A	588	LEU	0	-0.023	-0.018	80.744	-0.015	-0.015	0.000	0.000	0.000
585	A	589	ILE	0	0.001	0.009	74.543	-0.006	-0.006	0.000	0.000	0.000
586	A	590	GLN	0	-0.052	-0.040	78.003	0.023	0.023	0.000	0.000	0.000
587	A	591	ALA	0	0.024	-0.005	75.410	-0.053	-0.053	0.000	0.000	0.000
588	A	592	GLY	0	-0.063	-0.042	74.403	-0.058	-0.058	0.000	0.000	0.000
589	A	593	GLU	-1	-0.787	-0.868	74.676	-4.009	-4.009	0.000	0.000	0.000
590	A	594	TYR	0	0.019	-0.012	70.131	-0.081	-0.081	0.000	0.000	0.000
591	A	595	MET	0	-0.024	-0.009	69.501	-0.095	-0.095	0.000	0.000	0.000
592	A	596	GLY	0	-0.018	0.000	68.329	0.018	0.018	0.000	0.000	0.000
593	A	597	GLN	0	-0.034	-0.018	66.006	-0.106	-0.106	0.000	0.000	0.000
594	A	598	LEU	0	-0.018	0.005	64.731	-0.073	-0.073	0.000	0.000	0.000
595	A	599	LEU	0	0.016	0.029	58.680	-0.038	-0.038	0.000	0.000	0.000
596	A	600	GLU	-1	-0.781	-0.888	55.770	-5.311	-5.311	0.000	0.000	0.000
597	A	601	GLN	0	-0.009	0.001	57.059	0.018	0.018	0.000	0.000	0.000
598	A	602	ALA	0	-0.032	-0.005	61.894	0.050	0.050	0.000	0.000	0.000
599	A	603	SER	0	0.045	0.031	62.689	0.068	0.068	0.000	0.000	0.000
600	A	604	LEU	0	-0.045	-0.023	64.722	0.001	0.001	0.000	0.000	0.000
601	A	605	HIS	0	0.021	0.015	65.004	-0.022	-0.022	0.000	0.000	0.000
602	A	606	PHE	0	0.003	-0.017	67.139	0.046	0.046	0.000	0.000	0.000
603	A	607	PHE	0	0.050	0.020	64.555	-0.026	-0.026	0.000	0.000	0.000
604	A	608	VAL	0	0.024	0.001	70.602	0.055	0.055	0.000	0.000	0.000
605	A	609	THR	0	-0.022	-0.027	71.425	-0.014	-0.014	0.000	0.000	0.000
606	A	610	ALA	0	0.007	-0.007	74.521	0.055	0.055	0.000	0.000	0.000
607	A	611	ARG	1	0.833	0.928	74.435	4.077	4.077	0.000	0.000	0.000
608	A	612	ILE	0	0.001	0.002	79.318	0.057	0.057	0.000	0.000	0.000
609	A	613	ASN	0	-0.040	-0.034	82.537	-0.051	-0.051	0.000	0.000	0.000
610	A	614	GLU	-1	-0.812	-0.882	84.454	-3.598	-3.598	0.000	0.000	0.000
611	A	615	THR	0	-0.049	-0.068	82.184	0.008	0.008	0.000	0.000	0.000
612	A	616	ARG	1	0.860	0.952	79.571	3.816	3.816	0.000	0.000	0.000
613	A	617	ASP	-1	-0.794	-0.865	78.153	-4.003	-4.003	0.000	0.000	0.000
614	A	618	VAL	0	-0.021	-0.021	73.424	0.022	0.022	0.000	0.000	0.000
615	A	619	LEU	0	-0.035	-0.009	75.596	-0.014	-0.014	0.000	0.000	0.000
616	A	620	ALA	0	-0.004	-0.007	71.155	0.001	0.001	0.000	0.000	0.000
617	A	621	LYS	1	0.905	0.957	71.334	4.291	4.291	0.000	0.000	0.000
618	A	622	GLN	0	0.031	0.018	64.540	0.023	0.023	0.000	0.000	0.000
619	A	623	LYS	1	0.872	0.942	68.825	4.171	4.171	0.000	0.000	0.000
620	A	624	SER	0	0.032	0.002	64.354	-0.003	-0.003	0.000	0.000	0.000
621	A	625	THR	0	-0.010	0.003	67.546	0.057	0.057	0.000	0.000	0.000
622	A	626	VAL	0	-0.002	0.005	64.479	-0.063	-0.063	0.000	0.000	0.000
623	A	627	LEU	0	-0.025	-0.005	67.522	0.065	0.065	0.000	0.000	0.000
624	A	628	THR	0	-0.005	-0.009	68.306	-0.066	-0.066	0.000	0.000	0.000
625	A	629	ILE	0	-0.009	-0.014	65.428	0.051	0.051	0.000	0.000	0.000
626	A	630	PRO	0	-0.048	-0.029	69.392	-0.011	-0.011	0.000	0.000	0.000
627	A	631	GLU	-1	-0.918	-0.947	68.038	-4.462	-4.462	0.000	0.000	0.000
628	A	632	ILE	0	-0.085	-0.036	63.683	0.048	0.048	0.000	0.000	0.000
629	A	633	ILE	0	0.019	0.012	67.889	0.007	0.007	0.000	0.000	0.000
630	A	634	ILE	0	-0.001	0.008	64.605	-0.021	-0.021	0.000	0.000	0.000
631	A	635	LYS	1	0.810	0.892	68.830	4.218	4.218	0.000	0.000	0.000
632	A	636	VAL	0	0.040	0.023	68.144	-0.058	-0.058	0.000	0.000	0.000
633	A	637	ARG	1	0.823	0.912	71.032	4.307	4.307	0.000	0.000	0.000
634	A	638	GLY	0	0.030	0.000	71.869	-0.038	-0.038	0.000	0.000	0.000
635	A	639	THR	0	0.008	0.004	70.916	0.045	0.045	0.000	0.000	0.000
636	A	640	GLN	0	-0.015	-0.003	69.192	0.042	0.042	0.000	0.000	0.000
637	A	641	VAL	0	-0.017	-0.014	68.560	0.022	0.022	0.000	0.000	0.000
638	A	642	VAL	0	0.037	0.024	63.366	-0.017	-0.017	0.000	0.000	0.000
639	A	643	GLY	0	-0.035	-0.005	63.396	0.052	0.052	0.000	0.000	0.000
640	A	644	SER	0	-0.081	-0.053	64.387	0.033	0.033	0.000	0.000	0.000
641	A	645	ASP	-1	-0.810	-0.895	66.461	-4.695	-4.695	0.000	0.000	0.000
642	A	646	MET	0	0.005	0.015	65.375	0.089	0.089	0.000	0.000	0.000
643	A	647	THR	0	-0.057	-0.013	67.008	-0.046	-0.046	0.000	0.000	0.000
644	A	648	VAL	0	0.021	0.004	64.959	0.061	0.061	0.000	0.000	0.000
645	A	649	THR	0	-0.017	-0.022	67.328	-0.001	-0.001	0.000	0.000	0.000
646	A	650	VAL	0	-0.001	0.001	63.849	0.020	0.020	0.000	0.000	0.000
647	A	651	GLU	-1	-0.814	-0.887	67.265	-4.149	-4.149	0.000	0.000	0.000
648	A	652	PHE	0	0.049	0.014	66.945	-0.017	-0.017	0.000	0.000	0.000
649	A	653	THR	0	0.042	0.024	69.161	0.020	0.020	0.000	0.000	0.000
650	A	654	ASN	0	-0.006	0.001	69.866	-0.045	-0.045	0.000	0.000	0.000
651	A	655	PRO	0	0.008	0.006	69.353	0.070	0.070	0.000	0.000	0.000
652	A	656	LEU	0	0.023	0.025	67.610	0.056	0.056	0.000	0.000	0.000
653	A	657	LYS	1	0.902	0.942	71.926	4.014	4.014	0.000	0.000	0.000
654	A	658	GLU	-1	-0.918	-0.981	67.880	-4.410	-4.410	0.000	0.000	0.000
655	A	659	THR	0	-0.027	-0.027	67.835	0.011	0.011	0.000	0.000	0.000
656	A	660	LEU	0	0.019	0.047	65.335	-0.056	-0.056	0.000	0.000	0.000
657	A	661	ARG	1	0.945	0.953	61.124	4.831	4.831	0.000	0.000	0.000
658	A	662	ASN	0	-0.015	-0.019	58.493	-0.048	-0.048	0.000	0.000	0.000
659	A	663	VAL	0	0.028	0.012	59.622	-0.063	-0.063	0.000	0.000	0.000
660	A	664	TRP	0	0.019	0.008	54.574	0.022	0.022	0.000	0.000	0.000
661	A	665	VAL	0	-0.018	-0.011	59.215	0.022	0.022	0.000	0.000	0.000
662	A	666	HIS	0	-0.004	-0.014	53.173	-0.057	-0.057	0.000	0.000	0.000
663	A	667	LEU	0	-0.004	-0.005	58.180	0.085	0.085	0.000	0.000	0.000
664	A	668	ASP	-1	-0.805	-0.893	54.984	-5.622	-5.622	0.000	0.000	0.000
665	A	669	GLY	0	0.094	0.036	57.208	0.124	0.124	0.000	0.000	0.000
666	A	670	PRO	0	0.000	0.020	54.890	-0.011	-0.011	0.000	0.000	0.000
667	A	671	GLY	0	0.033	0.006	56.220	0.092	0.092	0.000	0.000	0.000
668	A	672	VAL	0	-0.076	-0.044	57.932	0.109	0.109	0.000	0.000	0.000
669	A	673	THR	0	0.020	-0.014	58.030	0.048	0.048	0.000	0.000	0.000
670	A	674	ARG	1	0.855	0.934	48.764	5.931	5.931	0.000	0.000	0.000
671	A	675	PRO	0	0.020	0.012	51.655	0.079	0.079	0.000	0.000	0.000
672	A	676	MET	0	-0.031	-0.005	53.738	-0.069	-0.069	0.000	0.000	0.000
673	A	677	LYS	1	0.881	0.927	50.265	5.893	5.893	0.000	0.000	0.000
674	A	678	LYS	1	0.946	1.003	57.048	4.835	4.835	0.000	0.000	0.000
675	A	679	MET	0	-0.015	0.003	57.418	0.039	0.039	0.000	0.000	0.000
676	A	680	PHE	0	-0.009	-0.014	59.940	0.066	0.066	0.000	0.000	0.000
677	A	681	ARG	1	0.872	0.917	59.148	4.950	4.950	0.000	0.000	0.000
678	A	682	GLU	-1	-0.867	-0.930	63.772	-4.421	-4.421	0.000	0.000	0.000
679	A	683	ILE	0	0.025	0.029	66.126	0.033	0.033	0.000	0.000	0.000
680	A	684	ARG	1	0.897	0.930	68.872	4.236	4.236	0.000	0.000	0.000
681	A	685	PRO	0	0.013	0.024	72.244	-0.011	-0.011	0.000	0.000	0.000
682	A	686	ASN	0	-0.052	-0.026	73.831	0.066	0.066	0.000	0.000	0.000
683	A	687	SER	0	-0.036	-0.002	72.740	0.021	0.021	0.000	0.000	0.000
684	A	688	THR	0	0.021	-0.020	72.167	-0.027	-0.027	0.000	0.000	0.000
685	A	689	VAL	0	-0.046	-0.006	67.095	0.021	0.021	0.000	0.000	0.000
686	A	690	GLN	0	-0.037	-0.046	69.480	0.008	0.008	0.000	0.000	0.000
687	A	691	TRP	0	-0.115	-0.070	59.275	-0.009	-0.009	0.000	0.000	0.000
688	A	692	GLU	-1	-0.830	-0.915	66.672	-4.286	-4.286	0.000	0.000	0.000
689	A	693	GLU	-1	-0.819	-0.900	62.036	-4.958	-4.958	0.000	0.000	0.000
690	A	694	VAL	0	-0.029	0.004	64.430	0.067	0.067	0.000	0.000	0.000
691	A	695	CYS	0	-0.023	-0.007	62.487	-0.099	-0.099	0.000	0.000	0.000
692	A	696	ARG	1	0.838	0.885	61.525	4.922	4.922	0.000	0.000	0.000
693	A	697	PRO	0	0.018	0.011	60.953	-0.093	-0.093	0.000	0.000	0.000
694	A	698	TRP	0	-0.043	-0.016	54.795	0.079	0.079	0.000	0.000	0.000
695	A	699	VAL	0	-0.009	0.022	57.715	-0.020	-0.020	0.000	0.000	0.000
696	A	700	SER	0	-0.062	-0.038	60.827	0.068	0.068	0.000	0.000	0.000
697	A	701	GLY	0	-0.027	-0.012	63.606	-0.056	-0.056	0.000	0.000	0.000
698	A	702	HIS	0	-0.046	-0.041	65.590	0.014	0.014	0.000	0.000	0.000
699	A	703	ARG	1	0.757	0.843	58.021	5.062	5.062	0.000	0.000	0.000
700	A	704	LYS	1	0.868	0.923	62.065	4.839	4.839	0.000	0.000	0.000
701	A	705	LEU	0	-0.047	-0.003	61.684	-0.081	-0.081	0.000	0.000	0.000
702	A	706	ILE	0	0.011	-0.010	58.252	0.055	0.055	0.000	0.000	0.000
703	A	707	ALA	0	0.025	0.000	60.566	-0.041	-0.041	0.000	0.000	0.000
704	A	708	SER	0	-0.033	-0.036	57.289	0.028	0.028	0.000	0.000	0.000
705	A	709	MET	0	-0.005	0.014	60.561	0.004	0.004	0.000	0.000	0.000
706	A	710	SER	0	0.042	-0.005	57.167	-0.024	-0.024	0.000	0.000	0.000
707	A	711	SER	0	-0.065	-0.032	59.528	0.028	0.028	0.000	0.000	0.000
708	A	712	ASP	-1	-0.787	-0.900	58.755	-5.115	-5.115	0.000	0.000	0.000
709	A	713	SER	0	-0.040	-0.008	59.822	-0.034	-0.034	0.000	0.000	0.000
710	A	714	LEU	0	0.008	0.019	61.435	-0.040	-0.040	0.000	0.000	0.000
711	A	715	ARG	1	0.819	0.903	56.816	5.183	5.183	0.000	0.000	0.000
712	A	716	HIS	1	0.850	0.937	57.809	5.181	5.181	0.000	0.000	0.000
713	A	717	VAL	0	0.023	0.026	60.673	0.059	0.059	0.000	0.000	0.000
714	A	718	TYR	0	-0.011	-0.049	57.421	-0.074	-0.074	0.000	0.000	0.000
715	A	719	GLY	0	0.071	0.038	63.349	0.090	0.090	0.000	0.000	0.000
716	A	720	GLU	-1	-0.826	-0.890	63.722	-4.901	-4.901	0.000	0.000	0.000
717	A	721	LEU	0	0.002	0.002	65.481	0.081	0.081	0.000	0.000	0.000
718	A	722	ASP	-1	-0.814	-0.877	66.293	-4.686	-4.686	0.000	0.000	0.000
719	A	723	VAL	0	-0.018	-0.006	65.771	0.077	0.077	0.000	0.000	0.000
720	A	724	GLN	0	0.004	-0.010	67.532	-0.076	-0.076	0.000	0.000	0.000
721	A	725	ILE	0	0.010	0.028	64.632	0.056	0.056	0.000	0.000	0.000
722	A	726	GLN	0	0.010	-0.006	67.588	0.007	0.007	0.000	0.000	0.000
723	A	727	ARG	1	0.979	0.984	63.695	4.724	4.724	0.000	0.000	0.000
724	A	728	ARG	1	0.986	1.003	67.017	4.429	4.429	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)