FMO DATABASE

FMODB ID: MV65Z

Calculation Name: 4PUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PUF

Chain ID: A

ChEMBL ID:

UniProt ID: D0ZRB2

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	599
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11695254.609721
FMO2-HF: Nuclear repulsion	11454034.75844
FMO2-HF: Total energy	-241219.85128
FMO2-MP2: Total energy	-241920.971256

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:147:GLU)

Summations of interaction energy for fragment #1(A:147:GLU)

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.
149.106	152.845	0.304	-1.53	-2.511	0.007

Interaction energy analysis for fragmet #1(A:147:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.964

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	149	ILE	0	0.014	0.003	3.583	-9.076	-6.769	0.011	-1.052	-1.266	0.006
4	A	150	TRP	0	0.009	0.002	2.731	-5.510	-4.564	0.293	-0.295	-0.943	0.000
5	A	151	SER	0	0.001	-0.018	4.083	-5.104	-4.618	0.000	-0.183	-0.302	0.001
6	A	152	GLU	-1	-0.865	-0.944	6.085	27.214	27.214	0.000	0.000	0.000	0.000
7	A	153	TRP	0	-0.027	-0.011	7.989	-2.338	-2.338	0.000	0.000	0.000	0.000
8	A	154	VAL	0	-0.011	0.013	7.820	-1.819	-1.819	0.000	0.000	0.000	0.000
9	A	155	LYS	1	0.839	0.931	9.874	-23.148	-23.148	0.000	0.000	0.000	0.000
10	A	156	GLU	-1	-0.822	-0.927	12.438	16.365	16.365	0.000	0.000	0.000	0.000
11	A	157	ALA	0	-0.081	-0.045	13.193	-0.976	-0.976	0.000	0.000	0.000	0.000
12	A	158	PRO	0	-0.092	-0.047	14.125	-0.755	-0.755	0.000	0.000	0.000	0.000
13	A	159	ALA	0	-0.017	0.015	17.117	-0.795	-0.795	0.000	0.000	0.000	0.000
14	A	160	LYN	0	0.002	0.031	19.040	-0.516	-0.516	0.000	0.000	0.000	0.000
15	A	161	GLU	-1	-0.968	-0.994	21.840	11.087	11.087	0.000	0.000	0.000	0.000
16	A	162	ALA	0	0.035	0.017	22.748	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	163	ALA	0	0.052	0.025	20.815	0.628	0.628	0.000	0.000	0.000	0.000
18	A	164	ASN	0	-0.004	-0.010	20.586	0.295	0.295	0.000	0.000	0.000	0.000
19	A	165	ARG	1	0.867	0.947	12.915	-19.067	-19.067	0.000	0.000	0.000	0.000
20	A	166	GLU	-1	-0.805	-0.917	15.301	16.976	16.976	0.000	0.000	0.000	0.000
21	A	167	GLU	-1	-0.927	-0.968	16.546	14.074	14.074	0.000	0.000	0.000	0.000
22	A	168	ALA	0	-0.066	-0.031	15.686	0.060	0.060	0.000	0.000	0.000	0.000
23	A	169	VAL	0	0.016	0.005	11.644	0.726	0.726	0.000	0.000	0.000	0.000
24	A	170	GLN	0	-0.014	0.003	13.032	0.881	0.881	0.000	0.000	0.000	0.000
25	A	171	ARG	1	0.932	0.960	15.631	-14.129	-14.129	0.000	0.000	0.000	0.000
26	A	172	MET	0	-0.004	0.016	10.103	-0.283	-0.283	0.000	0.000	0.000	0.000
27	A	173	ARG	1	0.920	0.958	10.094	-20.508	-20.508	0.000	0.000	0.000	0.000
28	A	174	ASP	-1	-0.919	-0.957	12.411	16.265	16.265	0.000	0.000	0.000	0.000
29	A	175	CYS	0	-0.085	-0.046	14.294	-0.491	-0.491	0.000	0.000	0.000	0.000
30	A	176	LEU	0	0.046	0.030	8.668	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	177	LYS	1	0.873	0.931	10.706	-23.248	-23.248	0.000	0.000	0.000	0.000
32	A	178	ASN	0	-0.016	-0.007	15.492	-0.881	-0.881	0.000	0.000	0.000	0.000
33	A	179	ASN	0	-0.014	0.005	17.001	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	180	LYS	1	0.923	0.960	17.732	-14.422	-14.422	0.000	0.000	0.000	0.000
35	A	181	THR	0	-0.011	0.001	17.291	-0.438	-0.438	0.000	0.000	0.000	0.000
36	A	182	GLU	-1	-0.880	-0.937	17.925	13.845	13.845	0.000	0.000	0.000	0.000
37	A	183	LEU	0	-0.020	-0.011	13.017	0.034	0.034	0.000	0.000	0.000	0.000
38	A	184	ARG	1	0.990	0.992	16.831	-12.590	-12.590	0.000	0.000	0.000	0.000
39	A	185	LEU	0	-0.071	-0.051	15.353	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	186	LYS	1	1.007	1.010	20.053	-11.191	-11.191	0.000	0.000	0.000	0.000
41	A	187	ILE	0	-0.039	-0.024	23.023	0.001	0.001	0.000	0.000	0.000	0.000
42	A	188	LEU	0	-0.049	-0.001	19.198	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	189	GLY	0	0.043	0.011	23.264	-0.329	-0.329	0.000	0.000	0.000	0.000
44	A	190	LEU	0	-0.072	-0.055	16.893	0.142	0.142	0.000	0.000	0.000	0.000
45	A	191	THR	0	-0.005	-0.001	20.800	-0.169	-0.169	0.000	0.000	0.000	0.000
46	A	192	THR	0	-0.022	-0.021	16.304	0.539	0.539	0.000	0.000	0.000	0.000
47	A	193	ILE	0	0.018	0.010	14.020	0.138	0.138	0.000	0.000	0.000	0.000
48	A	194	PRO	0	-0.060	-0.045	9.069	-0.374	-0.374	0.000	0.000	0.000	0.000
49	A	195	ALA	0	0.066	0.044	10.144	-0.901	-0.901	0.000	0.000	0.000	0.000
50	A	196	TYR	0	-0.009	-0.003	5.312	0.519	0.519	0.000	0.000	0.000	0.000
51	A	197	ILE	0	0.010	0.019	7.441	-1.120	-1.120	0.000	0.000	0.000	0.000
52	A	198	PRO	0	-0.009	-0.016	7.306	2.309	2.309	0.000	0.000	0.000	0.000
53	A	199	GLU	-1	-0.908	-0.958	8.236	25.593	25.593	0.000	0.000	0.000	0.000
54	A	200	GLN	0	-0.070	-0.034	10.316	-0.878	-0.878	0.000	0.000	0.000	0.000
55	A	201	ILE	0	-0.062	-0.018	12.175	-1.910	-1.910	0.000	0.000	0.000	0.000
56	A	202	THR	0	0.050	0.018	14.065	0.310	0.310	0.000	0.000	0.000	0.000
57	A	203	THR	0	-0.009	0.011	16.922	-0.646	-0.646	0.000	0.000	0.000	0.000
58	A	204	LEU	0	-0.007	0.001	14.346	0.545	0.545	0.000	0.000	0.000	0.000
59	A	205	ILE	0	0.000	-0.002	17.653	-0.669	-0.669	0.000	0.000	0.000	0.000
60	A	206	LEU	0	-0.032	-0.019	16.844	0.488	0.488	0.000	0.000	0.000	0.000
61	A	207	ASP	-1	-0.774	-0.892	20.913	11.622	11.622	0.000	0.000	0.000	0.000
62	A	208	ASN	0	-0.099	-0.064	24.573	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	209	ASN	0	0.029	0.019	21.999	0.433	0.433	0.000	0.000	0.000	0.000
64	A	210	GLU	-1	-0.899	-0.944	24.407	11.487	11.487	0.000	0.000	0.000	0.000
65	A	211	LEU	0	0.031	0.019	19.190	0.504	0.504	0.000	0.000	0.000	0.000
66	A	212	LYS	1	0.916	0.951	23.063	-11.634	-11.634	0.000	0.000	0.000	0.000
67	A	213	SER	0	-0.045	-0.019	22.347	-0.281	-0.281	0.000	0.000	0.000	0.000
68	A	214	LEU	0	0.027	0.032	19.163	0.336	0.336	0.000	0.000	0.000	0.000
69	A	215	PRO	0	-0.049	-0.026	14.912	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	216	GLU	-1	-0.869	-0.950	16.392	16.905	16.905	0.000	0.000	0.000	0.000
71	A	217	ASN	0	-0.037	-0.006	13.246	2.113	2.113	0.000	0.000	0.000	0.000
72	A	218	LEU	0	0.006	0.007	12.237	2.012	2.012	0.000	0.000	0.000	0.000
73	A	219	GLN	0	0.009	0.000	8.397	2.105	2.105	0.000	0.000	0.000	0.000
74	A	220	GLY	0	0.007	-0.013	9.304	1.811	1.811	0.000	0.000	0.000	0.000
75	A	221	ASN	0	-0.029	-0.012	10.229	-1.679	-1.679	0.000	0.000	0.000	0.000
76	A	222	ILE	0	0.017	0.018	13.421	-0.734	-0.734	0.000	0.000	0.000	0.000
77	A	223	LYS	1	0.970	0.998	16.099	-15.336	-15.336	0.000	0.000	0.000	0.000
78	A	224	THR	0	0.027	0.035	19.673	-0.373	-0.373	0.000	0.000	0.000	0.000
79	A	225	LEU	0	-0.003	-0.011	17.888	0.879	0.879	0.000	0.000	0.000	0.000
80	A	226	TYR	0	-0.023	-0.002	20.638	-0.498	-0.498	0.000	0.000	0.000	0.000
81	A	227	ALA	0	0.022	-0.015	21.883	0.593	0.593	0.000	0.000	0.000	0.000
82	A	228	ASN	0	0.064	0.054	23.853	-0.323	-0.323	0.000	0.000	0.000	0.000
83	A	229	SER	0	-0.090	-0.060	26.846	0.137	0.137	0.000	0.000	0.000	0.000
84	A	230	ASN	0	-0.006	0.019	23.944	-0.228	-0.228	0.000	0.000	0.000	0.000
85	A	231	GLN	0	-0.028	-0.025	27.146	-0.411	-0.411	0.000	0.000	0.000	0.000
86	A	232	LEU	0	0.033	0.027	23.140	0.146	0.146	0.000	0.000	0.000	0.000
87	A	233	THR	0	-0.027	-0.027	26.088	-0.282	-0.282	0.000	0.000	0.000	0.000
88	A	234	SER	0	0.008	-0.007	25.632	-0.415	-0.415	0.000	0.000	0.000	0.000
89	A	235	ILE	0	0.042	0.016	22.754	0.419	0.419	0.000	0.000	0.000	0.000
90	A	236	PRO	0	0.010	0.011	18.694	-0.434	-0.434	0.000	0.000	0.000	0.000
91	A	237	ALA	0	0.068	0.027	21.434	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	238	THR	0	-0.082	-0.041	16.415	0.357	0.357	0.000	0.000	0.000	0.000
93	A	239	LEU	0	0.007	-0.002	16.691	0.993	0.993	0.000	0.000	0.000	0.000
94	A	240	PRO	0	0.024	0.014	14.072	-0.196	-0.196	0.000	0.000	0.000	0.000
95	A	241	ASP	-1	-0.863	-0.933	16.239	15.387	15.387	0.000	0.000	0.000	0.000
96	A	242	THR	0	-0.055	-0.048	16.409	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	243	ILE	0	-0.068	-0.031	17.773	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	244	GLN	0	-0.049	-0.026	20.315	-0.231	-0.231	0.000	0.000	0.000	0.000
99	A	245	GLU	-1	-0.926	-0.965	23.375	10.967	10.967	0.000	0.000	0.000	0.000
100	A	246	MET	0	-0.020	-0.014	21.603	0.669	0.669	0.000	0.000	0.000	0.000
101	A	247	GLU	-1	-0.909	-0.952	24.765	10.594	10.594	0.000	0.000	0.000	0.000
102	A	248	LEU	0	-0.018	-0.032	24.433	0.477	0.477	0.000	0.000	0.000	0.000
103	A	249	SER	0	0.003	0.000	27.728	-0.506	-0.506	0.000	0.000	0.000	0.000
104	A	250	ILE	0	-0.046	-0.017	29.825	0.301	0.301	0.000	0.000	0.000	0.000
105	A	251	ASN	0	0.018	0.039	27.151	0.161	0.161	0.000	0.000	0.000	0.000
106	A	252	ARG	1	0.875	0.925	29.707	-9.723	-9.723	0.000	0.000	0.000	0.000
107	A	253	ILE	0	0.016	0.021	27.248	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	254	THR	0	0.025	-0.003	30.571	-0.236	-0.236	0.000	0.000	0.000	0.000
109	A	255	GLU	-1	-0.971	-0.987	31.036	9.531	9.531	0.000	0.000	0.000	0.000
110	A	256	LEU	0	-0.013	-0.011	28.895	0.366	0.366	0.000	0.000	0.000	0.000
111	A	257	PRO	0	-0.005	0.005	25.722	-0.261	-0.261	0.000	0.000	0.000	0.000
112	A	258	GLU	-1	-0.913	-0.953	26.723	11.504	11.504	0.000	0.000	0.000	0.000
113	A	259	ARG	1	0.863	0.915	24.873	-10.575	-10.575	0.000	0.000	0.000	0.000
114	A	260	LEU	0	0.074	0.043	23.615	0.506	0.506	0.000	0.000	0.000	0.000
115	A	261	PRO	0	-0.014	0.001	20.100	-0.381	-0.381	0.000	0.000	0.000	0.000
116	A	262	SER	0	0.039	0.010	22.388	-0.268	-0.268	0.000	0.000	0.000	0.000
117	A	263	ALA	0	-0.030	-0.007	22.227	-0.471	-0.471	0.000	0.000	0.000	0.000
118	A	264	LEU	0	0.005	0.014	23.863	0.023	0.023	0.000	0.000	0.000	0.000
119	A	265	GLN	0	-0.001	-0.015	25.487	-0.603	-0.603	0.000	0.000	0.000	0.000
120	A	266	SER	0	-0.036	0.000	27.634	-0.542	-0.542	0.000	0.000	0.000	0.000
121	A	267	LEU	0	0.028	0.005	26.919	0.527	0.527	0.000	0.000	0.000	0.000
122	A	268	ASP	-1	-0.886	-0.945	28.791	9.544	9.544	0.000	0.000	0.000	0.000
123	A	269	LEU	0	-0.024	-0.019	28.749	0.375	0.375	0.000	0.000	0.000	0.000
124	A	270	PHE	0	0.081	0.034	31.827	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	271	HIS	0	-0.074	-0.034	33.205	0.127	0.127	0.000	0.000	0.000	0.000
126	A	272	ASN	0	-0.039	-0.010	30.896	0.553	0.553	0.000	0.000	0.000	0.000
127	A	273	LYS	1	0.901	0.933	33.982	-8.580	-8.580	0.000	0.000	0.000	0.000
128	A	274	ILE	0	0.019	0.019	31.814	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	275	SER	0	-0.026	-0.003	35.489	-0.299	-0.299	0.000	0.000	0.000	0.000
130	A	276	CYS	0	-0.041	-0.034	36.862	-0.324	-0.324	0.000	0.000	0.000	0.000
131	A	277	LEU	0	0.006	0.006	34.909	0.271	0.271	0.000	0.000	0.000	0.000
132	A	278	PRO	0	-0.022	-0.011	31.360	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	279	GLU	-1	-0.876	-0.950	34.236	8.138	8.138	0.000	0.000	0.000	0.000
134	A	280	ASN	0	-0.024	-0.009	32.860	-0.230	-0.230	0.000	0.000	0.000	0.000
135	A	281	LEU	0	-0.022	-0.004	29.861	0.378	0.378	0.000	0.000	0.000	0.000
136	A	282	PRO	0	0.006	-0.008	26.851	-0.261	-0.261	0.000	0.000	0.000	0.000
137	A	283	GLU	-1	-0.903	-0.979	29.419	9.118	9.118	0.000	0.000	0.000	0.000
138	A	284	GLU	-1	-0.936	-0.950	27.368	10.548	10.548	0.000	0.000	0.000	0.000
139	A	285	LEU	0	-0.053	-0.016	29.576	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	286	ARG	1	0.915	0.936	31.160	-9.622	-9.622	0.000	0.000	0.000	0.000
141	A	287	TYR	0	-0.033	-0.019	31.992	-0.256	-0.256	0.000	0.000	0.000	0.000
142	A	288	LEU	0	0.037	0.017	32.362	0.334	0.334	0.000	0.000	0.000	0.000
143	A	289	SER	0	0.016	0.017	33.763	-0.437	-0.437	0.000	0.000	0.000	0.000
144	A	290	VAL	0	-0.029	-0.009	34.221	0.284	0.284	0.000	0.000	0.000	0.000
145	A	291	TYR	0	0.060	0.032	36.406	-0.129	-0.129	0.000	0.000	0.000	0.000
146	A	292	ASP	-1	-0.942	-0.976	37.252	8.191	8.191	0.000	0.000	0.000	0.000
147	A	293	ASN	0	0.063	0.027	34.354	0.143	0.143	0.000	0.000	0.000	0.000
148	A	294	SER	0	-0.034	-0.025	38.721	-0.148	-0.148	0.000	0.000	0.000	0.000
149	A	295	ILE	0	0.035	0.030	37.306	0.084	0.084	0.000	0.000	0.000	0.000
150	A	296	ARG	1	0.956	0.974	41.200	-7.474	-7.474	0.000	0.000	0.000	0.000
151	A	297	THR	0	-0.026	-0.032	42.890	-0.222	-0.222	0.000	0.000	0.000	0.000
152	A	298	LEU	0	-0.003	0.011	39.804	0.181	0.181	0.000	0.000	0.000	0.000
153	A	299	PRO	0	0.022	0.022	37.414	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	300	ALA	0	0.007	-0.005	40.637	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	301	HIS	0	-0.021	0.001	35.871	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	302	LEU	0	0.023	-0.004	36.768	0.150	0.150	0.000	0.000	0.000	0.000
157	A	303	PRO	0	0.011	0.012	33.312	-0.163	-0.163	0.000	0.000	0.000	0.000
158	A	304	SER	0	-0.076	-0.039	35.504	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	305	GLU	-1	-0.851	-0.920	34.903	8.389	8.389	0.000	0.000	0.000	0.000
160	A	306	ILE	0	-0.098	-0.027	35.088	0.074	0.074	0.000	0.000	0.000	0.000
161	A	307	THR	0	-0.039	-0.020	36.876	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	308	HIS	0	-0.068	-0.035	37.371	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	309	LEU	0	0.039	0.024	37.342	0.254	0.254	0.000	0.000	0.000	0.000
164	A	310	ASN	0	-0.032	-0.012	38.329	-0.243	-0.243	0.000	0.000	0.000	0.000
165	A	311	VAL	0	0.018	-0.023	38.654	0.212	0.212	0.000	0.000	0.000	0.000
166	A	312	GLN	0	-0.026	0.002	40.919	-0.165	-0.165	0.000	0.000	0.000	0.000
167	A	313	SER	0	-0.001	0.011	40.635	0.121	0.121	0.000	0.000	0.000	0.000
168	A	314	ASN	0	-0.025	0.000	42.544	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	315	SER	0	-0.120	-0.107	43.993	0.069	0.069	0.000	0.000	0.000	0.000
170	A	316	LEU	0	0.087	0.092	43.159	0.036	0.036	0.000	0.000	0.000	0.000
171	A	317	THR	0	-0.014	-0.004	47.157	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	318	ALA	0	0.023	-0.001	48.873	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	319	LEU	0	0.004	0.001	46.128	0.162	0.162	0.000	0.000	0.000	0.000
174	A	320	PRO	0	0.004	0.013	43.862	-0.149	-0.149	0.000	0.000	0.000	0.000
175	A	321	GLU	-1	-0.923	-0.976	47.159	6.093	6.093	0.000	0.000	0.000	0.000
176	A	322	THR	0	-0.075	-0.040	44.553	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	323	LEU	0	0.004	0.013	42.881	0.181	0.181	0.000	0.000	0.000	0.000
178	A	324	PRO	0	0.007	-0.007	39.410	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	325	PRO	0	0.055	0.021	41.694	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	326	GLY	0	0.020	0.010	41.040	-0.136	-0.136	0.000	0.000	0.000	0.000
181	A	327	LEU	0	-0.021	0.000	40.373	0.135	0.135	0.000	0.000	0.000	0.000
182	A	328	LYS	1	0.904	0.963	41.866	-7.679	-7.679	0.000	0.000	0.000	0.000
183	A	329	THR	0	0.001	0.000	41.887	-0.130	-0.130	0.000	0.000	0.000	0.000
184	A	330	LEU	0	0.021	0.008	42.309	0.176	0.176	0.000	0.000	0.000	0.000
185	A	331	GLU	-1	-0.882	-0.946	41.978	7.504	7.504	0.000	0.000	0.000	0.000
186	A	332	ALA	0	-0.011	-0.012	43.464	0.179	0.179	0.000	0.000	0.000	0.000
187	A	333	GLY	0	0.035	0.019	45.896	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	334	GLU	-1	-0.952	-1.000	46.110	7.052	7.052	0.000	0.000	0.000	0.000
189	A	335	ASN	0	0.022	0.035	44.617	0.116	0.116	0.000	0.000	0.000	0.000
190	A	336	ALA	0	-0.059	-0.040	48.239	-0.138	-0.138	0.000	0.000	0.000	0.000
191	A	337	LEU	0	0.006	0.028	49.009	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	338	THR	0	0.035	-0.013	52.107	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	339	SER	0	-0.048	-0.030	54.248	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	340	LEU	0	0.009	0.003	51.213	0.132	0.132	0.000	0.000	0.000	0.000
195	A	341	PRO	0	0.010	0.018	49.535	-0.126	-0.126	0.000	0.000	0.000	0.000
196	A	342	ALA	0	0.047	0.021	52.828	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	343	SER	0	-0.022	0.033	50.461	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	344	LEU	0	0.027	-0.002	48.369	0.128	0.128	0.000	0.000	0.000	0.000
199	A	345	PRO	0	-0.013	-0.007	45.250	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	346	PRO	0	0.011	0.006	47.222	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	347	GLU	-1	-0.923	-0.964	45.611	6.683	6.683	0.000	0.000	0.000	0.000
202	A	348	LEU	0	-0.016	0.007	45.852	0.097	0.097	0.000	0.000	0.000	0.000
203	A	349	GLN	0	-0.041	0.021	46.249	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	350	VAL	0	-0.026	-0.006	45.953	-0.133	-0.133	0.000	0.000	0.000	0.000
205	A	351	LEU	0	0.033	0.017	46.748	0.150	0.150	0.000	0.000	0.000	0.000
206	A	352	ASP	-1	-0.844	-0.933	47.009	6.496	6.496	0.000	0.000	0.000	0.000
207	A	353	VAL	0	-0.016	-0.009	48.064	0.129	0.129	0.000	0.000	0.000	0.000
208	A	354	SER	0	0.016	0.017	49.724	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	355	LYS	1	0.856	0.901	49.500	-6.307	-6.307	0.000	0.000	0.000	0.000
210	A	356	ASN	0	0.008	0.026	50.058	0.158	0.158	0.000	0.000	0.000	0.000
211	A	357	GLN	0	-0.053	-0.033	53.261	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	358	ILE	0	0.006	0.013	53.270	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	359	THR	0	-0.015	0.000	57.279	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	360	VAL	0	0.040	0.003	60.227	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	361	LEU	0	-0.009	-0.005	56.715	0.095	0.095	0.000	0.000	0.000	0.000
216	A	362	PRO	0	0.007	0.014	55.369	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	363	GLU	-1	-0.790	-0.926	58.684	5.136	5.136	0.000	0.000	0.000	0.000
218	A	364	THR	0	-0.102	-0.072	56.200	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	365	LEU	0	0.022	0.016	54.325	0.131	0.131	0.000	0.000	0.000	0.000
220	A	366	PRO	0	0.003	0.003	50.984	-0.078	-0.078	0.000	0.000	0.000	0.000
221	A	367	PRO	0	0.018	-0.006	53.581	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	368	THR	0	-0.018	-0.053	50.148	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	369	ILE	0	-0.033	-0.004	51.053	0.077	0.077	0.000	0.000	0.000	0.000
224	A	370	THR	0	-0.007	-0.001	50.493	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	371	THR	0	-0.004	-0.014	50.111	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	372	LEU	0	0.025	0.020	51.278	0.111	0.111	0.000	0.000	0.000	0.000
227	A	373	ASP	-1	-0.887	-0.952	51.326	5.974	5.974	0.000	0.000	0.000	0.000
228	A	374	VAL	0	0.046	0.020	52.636	0.077	0.077	0.000	0.000	0.000	0.000
229	A	375	SER	0	0.028	0.020	54.564	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	376	ARG	1	0.828	0.912	54.032	-5.654	-5.654	0.000	0.000	0.000	0.000
231	A	377	ASN	0	0.029	0.013	54.290	0.112	0.112	0.000	0.000	0.000	0.000
232	A	378	ALA	0	-0.001	0.003	57.658	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	379	LEU	0	-0.006	0.003	58.826	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	380	THR	0	0.014	0.001	61.796	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	381	ASN	0	-0.007	-0.002	64.600	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	382	LEU	0	0.017	-0.016	61.973	0.091	0.091	0.000	0.000	0.000	0.000
237	A	383	PRO	0	-0.015	0.016	60.131	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	384	GLU	-1	-0.853	-0.916	63.320	4.689	4.689	0.000	0.000	0.000	0.000
239	A	385	ASN	0	-0.087	-0.037	62.438	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	386	LEU	0	-0.026	-0.004	60.511	0.108	0.108	0.000	0.000	0.000	0.000
241	A	387	PRO	0	0.006	-0.004	55.879	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	388	ALA	0	0.009	0.003	57.859	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	389	ALA	0	-0.002	0.010	54.775	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	390	LEU	0	0.011	0.011	55.511	0.105	0.105	0.000	0.000	0.000	0.000
245	A	391	GLN	0	-0.023	-0.027	54.226	-0.163	-0.163	0.000	0.000	0.000	0.000
246	A	392	ILE	0	-0.064	-0.047	54.345	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	393	MET	0	0.022	0.018	55.754	0.065	0.065	0.000	0.000	0.000	0.000
248	A	394	GLN	0	-0.018	0.003	54.929	-0.186	-0.186	0.000	0.000	0.000	0.000
249	A	395	ALA	0	0.041	0.017	56.561	0.078	0.078	0.000	0.000	0.000	0.000
250	A	396	SER	0	0.015	-0.005	58.674	-0.133	-0.133	0.000	0.000	0.000	0.000
251	A	397	ARG	1	0.826	0.916	58.441	-5.335	-5.335	0.000	0.000	0.000	0.000
252	A	398	ASN	0	0.012	0.019	59.182	0.100	0.100	0.000	0.000	0.000	0.000
253	A	399	ASN	0	-0.020	-0.020	62.220	-0.078	-0.078	0.000	0.000	0.000	0.000
254	A	400	LEU	0	-0.011	0.010	63.618	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	401	VAL	0	0.004	0.012	66.992	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	402	ARG	1	0.937	0.961	70.347	-4.529	-4.529	0.000	0.000	0.000	0.000
257	A	403	LEU	0	-0.038	-0.005	67.818	0.067	0.067	0.000	0.000	0.000	0.000
258	A	404	PRO	0	-0.005	0.003	66.121	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	405	GLU	-1	-0.696	-0.829	69.433	4.314	4.314	0.000	0.000	0.000	0.000
260	A	406	SER	0	-0.056	-0.044	68.056	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	407	LEU	0	-0.052	-0.027	65.589	0.096	0.096	0.000	0.000	0.000	0.000
262	A	408	PRO	0	0.002	0.028	69.209	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	409	HIS	0	0.027	0.001	70.378	0.059	0.059	0.000	0.000	0.000	0.000
264	A	410	PHE	0	0.023	0.021	61.144	0.046	0.046	0.000	0.000	0.000	0.000
265	A	411	ARG	1	0.943	0.931	63.309	-5.050	-5.050	0.000	0.000	0.000	0.000
266	A	412	GLY	0	0.016	0.024	62.877	0.057	0.057	0.000	0.000	0.000	0.000
267	A	413	GLU	-1	-0.943	-0.967	57.739	5.520	5.520	0.000	0.000	0.000	0.000
268	A	414	GLY	0	-0.006	0.002	57.792	0.085	0.085	0.000	0.000	0.000	0.000
269	A	415	PRO	0	-0.085	-0.025	56.161	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	416	GLN	0	-0.021	-0.016	57.593	-0.077	-0.077	0.000	0.000	0.000	0.000
271	A	417	PRO	0	-0.003	0.001	59.578	0.001	0.001	0.000	0.000	0.000	0.000
272	A	418	THR	0	0.039	0.017	60.233	0.020	0.020	0.000	0.000	0.000	0.000
273	A	419	ARG	1	0.884	0.957	57.455	-5.573	-5.573	0.000	0.000	0.000	0.000
274	A	420	ILE	0	0.043	0.014	60.056	0.108	0.108	0.000	0.000	0.000	0.000
275	A	421	ILE	0	-0.034	-0.006	58.493	-0.081	-0.081	0.000	0.000	0.000	0.000
276	A	422	VAL	0	-0.011	-0.004	60.864	0.073	0.073	0.000	0.000	0.000	0.000
277	A	423	GLU	-1	-0.860	-0.941	61.721	5.143	5.143	0.000	0.000	0.000	0.000
278	A	424	TYR	0	-0.118	-0.080	62.503	0.078	0.078	0.000	0.000	0.000	0.000
279	A	425	ASN	0	0.094	0.069	63.260	0.073	0.073	0.000	0.000	0.000	0.000
280	A	426	PRO	0	-0.028	0.000	66.568	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	427	PHE	0	0.005	-0.015	66.850	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	428	SER	0	0.054	0.059	71.691	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	429	GLU	-1	-0.867	-0.929	75.217	4.044	4.044	0.000	0.000	0.000	0.000
284	A	430	ARG	1	0.931	0.967	77.649	-4.058	-4.058	0.000	0.000	0.000	0.000
285	A	431	THR	0	0.017	0.010	71.707	0.015	0.015	0.000	0.000	0.000	0.000
286	A	432	ILE	0	0.008	0.004	72.113	0.019	0.019	0.000	0.000	0.000	0.000
287	A	433	GLN	0	-0.039	-0.009	74.148	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	434	ASN	0	-0.015	-0.040	76.946	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	435	MET	0	0.044	0.041	69.670	0.003	0.003	0.000	0.000	0.000	0.000
290	A	436	GLN	0	0.008	0.009	73.386	0.041	0.041	0.000	0.000	0.000	0.000
291	A	437	ARG	1	0.876	0.928	74.622	-4.015	-4.015	0.000	0.000	0.000	0.000
292	A	438	LEU	0	0.007	0.018	73.594	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	439	MET	0	-0.054	-0.013	68.243	0.027	0.027	0.000	0.000	0.000	0.000
294	A	440	SER	0	-0.079	-0.042	73.204	0.002	0.002	0.000	0.000	0.000	0.000
295	A	441	SER	0	-0.054	-0.025	76.140	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	442	VAL	0	-0.015	-0.026	75.335	0.047	0.047	0.000	0.000	0.000	0.000
297	A	443	ASP	-1	-0.922	-0.941	75.501	4.192	4.192	0.000	0.000	0.000	0.000
298	A	444	TYR	0	-0.021	-0.011	69.004	0.026	0.026	0.000	0.000	0.000	0.000
299	A	445	GLN	0	-0.048	-0.041	69.449	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	446	GLY	0	0.010	0.020	68.383	0.058	0.058	0.000	0.000	0.000	0.000
301	A	447	PRO	0	0.009	0.006	64.455	0.025	0.025	0.000	0.000	0.000	0.000
302	A	448	ARG	1	0.868	0.941	64.800	-4.841	-4.841	0.000	0.000	0.000	0.000
303	A	449	VAL	0	0.055	0.024	64.670	0.097	0.097	0.000	0.000	0.000	0.000
304	A	450	LEU	0	-0.024	-0.023	62.183	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	451	PHE	0	0.066	0.028	65.077	0.048	0.048	0.000	0.000	0.000	0.000
306	A	452	ALA	0	-0.016	-0.010	66.564	0.016	0.016	0.000	0.000	0.000	0.000
307	A	453	MET	0	-0.032	0.008	60.558	0.057	0.057	0.000	0.000	0.000	0.000
308	A	454	GLY	0	-0.011	-0.025	64.627	0.066	0.066	0.000	0.000	0.000	0.000
309	A	455	ASP	-1	-0.905	-0.942	67.816	4.555	4.555	0.000	0.000	0.000	0.000
310	A	456	PHE	0	-0.041	-0.028	70.613	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	457	SER	0	-0.050	-0.039	73.874	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	458	ILE	0	0.020	0.023	76.241	0.002	0.002	0.000	0.000	0.000	0.000
313	A	459	VAL	0	-0.021	-0.007	78.127	-0.057	-0.057	0.000	0.000	0.000	0.000
314	A	460	ARG	1	0.985	0.993	80.438	-3.865	-3.865	0.000	0.000	0.000	0.000
315	A	461	VAL	0	-0.016	-0.009	81.055	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	462	THR	0	0.019	0.011	83.311	0.023	0.023	0.000	0.000	0.000	0.000
317	A	463	ARG	1	0.830	0.906	78.899	-4.056	-4.056	0.000	0.000	0.000	0.000
318	A	464	PRO	0	0.018	-0.006	84.472	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	465	LEU	0	0.075	0.027	86.034	0.050	0.050	0.000	0.000	0.000	0.000
320	A	466	HIS	0	-0.038	-0.025	85.809	0.056	0.056	0.000	0.000	0.000	0.000
321	A	467	GLN	0	-0.050	-0.028	80.651	0.028	0.028	0.000	0.000	0.000	0.000
322	A	468	ALA	0	-0.023	-0.002	82.396	0.053	0.053	0.000	0.000	0.000	0.000
323	A	469	VAL	0	0.034	0.023	83.659	0.028	0.028	0.000	0.000	0.000	0.000
324	A	470	GLN	0	0.005	-0.003	80.937	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	471	GLY	0	-0.054	-0.009	79.120	0.055	0.055	0.000	0.000	0.000	0.000
326	A	472	TRP	0	-0.020	-0.010	79.253	0.059	0.059	0.000	0.000	0.000	0.000
327	A	473	LEU	0	0.018	0.013	80.998	0.041	0.041	0.000	0.000	0.000	0.000
328	A	474	THR	0	-0.031	-0.034	76.133	0.009	0.009	0.000	0.000	0.000	0.000
329	A	475	SER	0	-0.109	-0.059	79.303	0.040	0.040	0.000	0.000	0.000	0.000
330	A	476	LEU	0	0.004	0.016	77.654	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	477	GLU	-1	-0.826	-0.919	82.019	3.836	3.836	0.000	0.000	0.000	0.000
332	A	478	GLU	-1	-0.981	-1.001	85.193	3.735	3.735	0.000	0.000	0.000	0.000
333	A	479	GLU	-1	-1.002	-1.009	87.542	3.520	3.520	0.000	0.000	0.000	0.000
334	A	480	ASP	-1	-0.781	-0.887	87.538	3.655	3.655	0.000	0.000	0.000	0.000
335	A	481	VAL	0	-0.030	-0.020	85.481	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	482	ASN	0	-0.059	-0.042	88.648	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	483	GLN	0	0.014	0.019	91.957	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	484	TRP	0	0.041	0.012	89.363	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	485	ARG	1	0.913	0.961	86.967	-3.675	-3.675	0.000	0.000	0.000	0.000
340	A	486	ALA	0	-0.042	-0.014	92.891	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	487	PHE	0	-0.017	-0.013	93.292	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	488	GLU	-1	-0.866	-0.930	90.370	3.617	3.617	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.063	-0.023	94.431	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.865	-0.903	97.734	3.266	3.266	0.000	0.000	0.000	0.000
345	A	491	ALA	0	0.005	-0.016	98.102	0.030	0.030	0.000	0.000	0.000	0.000
346	A	492	ASN	0	-0.024	-0.026	97.012	0.012	0.012	0.000	0.000	0.000	0.000
347	A	493	ALA	0	0.098	0.074	94.116	0.028	0.028	0.000	0.000	0.000	0.000
348	A	494	ALA	0	-0.011	-0.025	91.521	0.043	0.043	0.000	0.000	0.000	0.000
349	A	495	ALA	0	-0.005	0.001	90.769	0.041	0.041	0.000	0.000	0.000	0.000
350	A	496	PHE	0	0.056	0.022	90.191	0.035	0.035	0.000	0.000	0.000	0.000
351	A	497	SER	0	-0.049	-0.014	87.792	0.054	0.054	0.000	0.000	0.000	0.000
352	A	498	GLY	0	0.011	0.002	86.431	0.050	0.050	0.000	0.000	0.000	0.000
353	A	499	PHE	0	-0.008	-0.001	86.153	0.042	0.042	0.000	0.000	0.000	0.000
354	A	500	LEU	0	0.015	0.005	84.870	0.040	0.040	0.000	0.000	0.000	0.000
355	A	501	ASP	-1	-0.816	-0.898	81.845	4.002	4.002	0.000	0.000	0.000	0.000
356	A	502	TYR	0	-0.064	-0.057	81.222	0.040	0.040	0.000	0.000	0.000	0.000
357	A	503	LEU	0	-0.008	0.027	82.648	0.019	0.019	0.000	0.000	0.000	0.000
358	A	504	GLY	0	-0.010	-0.004	79.912	0.034	0.034	0.000	0.000	0.000	0.000
359	A	505	ASP	-1	-0.916	-0.953	76.903	4.297	4.297	0.000	0.000	0.000	0.000
360	A	506	THR	0	-0.031	-0.045	76.530	0.027	0.027	0.000	0.000	0.000	0.000
361	A	507	GLN	0	-0.022	-0.038	69.456	0.029	0.029	0.000	0.000	0.000	0.000
362	A	508	ASN	0	-0.053	-0.062	74.162	0.009	0.009	0.000	0.000	0.000	0.000
363	A	509	THR	0	-0.007	0.023	76.246	0.008	0.008	0.000	0.000	0.000	0.000
364	A	510	ARG	1	0.918	0.971	73.229	-4.378	-4.378	0.000	0.000	0.000	0.000
365	A	511	HIS	0	-0.037	0.006	73.687	0.014	0.014	0.000	0.000	0.000	0.000
366	A	512	PRO	0	0.004	-0.008	73.326	-0.059	-0.059	0.000	0.000	0.000	0.000
367	A	513	ASP	-1	-0.803	-0.918	76.367	4.211	4.211	0.000	0.000	0.000	0.000
368	A	514	PHE	0	0.012	-0.007	78.783	-0.059	-0.059	0.000	0.000	0.000	0.000
369	A	515	LYS	1	0.870	0.938	77.016	-4.197	-4.197	0.000	0.000	0.000	0.000
370	A	516	GLU	-1	-0.962	-0.955	80.445	3.992	3.992	0.000	0.000	0.000	0.000
371	A	517	GLN	0	-0.004	-0.033	82.058	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	518	VAL	0	0.027	0.030	83.808	-0.060	-0.060	0.000	0.000	0.000	0.000
373	A	519	SER	0	-0.004	-0.024	82.765	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	520	ALA	0	-0.036	-0.017	85.404	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	521	TRP	0	-0.018	-0.014	88.143	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	522	LEU	0	0.007	0.001	86.135	-0.045	-0.045	0.000	0.000	0.000	0.000
377	A	523	MET	0	0.021	0.008	88.513	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	524	ARG	1	0.818	0.915	91.220	-3.387	-3.387	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.025	-0.027	92.294	-0.049	-0.049	0.000	0.000	0.000	0.000
380	A	526	ALA	0	-0.003	0.005	92.287	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	527	GLU	-1	-0.891	-0.943	94.410	3.359	3.359	0.000	0.000	0.000	0.000
382	A	528	ASP	-1	-0.861	-0.916	97.656	3.192	3.192	0.000	0.000	0.000	0.000
383	A	529	SER	0	-0.026	-0.043	99.308	0.016	0.016	0.000	0.000	0.000	0.000
384	A	530	ALA	0	0.007	0.017	101.133	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	531	LEU	0	0.008	0.002	97.084	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	532	ARG	1	0.874	0.929	95.588	-3.308	-3.308	0.000	0.000	0.000	0.000
387	A	533	GLU	-1	-0.912	-0.937	97.814	3.149	3.149	0.000	0.000	0.000	0.000
388	A	534	THR	0	-0.036	-0.024	99.728	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	535	VAL	0	0.001	-0.001	95.088	0.007	0.007	0.000	0.000	0.000	0.000
390	A	536	PHE	0	0.018	0.011	93.711	0.042	0.042	0.000	0.000	0.000	0.000
391	A	537	ILE	0	-0.022	-0.012	96.841	0.011	0.011	0.000	0.000	0.000	0.000
392	A	538	ILE	0	-0.021	0.004	95.445	0.002	0.002	0.000	0.000	0.000	0.000
393	A	539	ALA	0	0.011	0.005	92.763	0.022	0.022	0.000	0.000	0.000	0.000
394	A	540	MET	0	-0.053	-0.021	94.004	0.039	0.039	0.000	0.000	0.000	0.000
395	A	541	ASN	0	-0.036	-0.033	96.539	0.005	0.005	0.000	0.000	0.000	0.000
396	A	542	ALA	0	-0.010	-0.003	92.258	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	543	THR	0	-0.034	-0.004	91.764	0.037	0.037	0.000	0.000	0.000	0.000
398	A	544	ILE	0	-0.041	-0.016	93.309	0.003	0.003	0.000	0.000	0.000	0.000
399	A	545	SER	0	-0.044	-0.021	95.255	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	546	CYS	0	-0.104	-0.046	92.638	0.026	0.026	0.000	0.000	0.000	0.000
401	A	547	GLU	-1	-0.889	-0.942	88.732	3.578	3.578	0.000	0.000	0.000	0.000
402	A	548	ASP	-1	-0.916	-0.962	85.671	3.790	3.790	0.000	0.000	0.000	0.000
403	A	549	ARG	1	0.927	0.969	88.148	-3.477	-3.477	0.000	0.000	0.000	0.000
404	A	550	VAL	0	0.046	0.019	84.871	-0.041	-0.041	0.000	0.000	0.000	0.000
405	A	551	THR	0	0.018	0.007	86.013	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	552	LEU	0	0.029	0.021	88.343	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	553	ALA	0	-0.013	-0.002	90.959	-0.037	-0.037	0.000	0.000	0.000	0.000
408	A	554	TYR	0	0.023	-0.013	87.587	-0.019	-0.019	0.000	0.000	0.000	0.000
409	A	555	HIS	0	0.012	0.014	90.694	0.023	0.023	0.000	0.000	0.000	0.000
410	A	556	GLN	0	0.047	0.018	92.828	-0.044	-0.044	0.000	0.000	0.000	0.000
411	A	557	MET	0	-0.038	-0.010	92.257	-0.022	-0.022	0.000	0.000	0.000	0.000
412	A	558	GLN	0	-0.023	-0.001	90.665	0.003	0.003	0.000	0.000	0.000	0.000
413	A	559	GLU	-1	-0.845	-0.906	94.420	3.275	3.275	0.000	0.000	0.000	0.000
414	A	560	ALA	0	-0.015	-0.020	97.592	-0.041	-0.041	0.000	0.000	0.000	0.000
415	A	561	THR	0	-0.027	-0.020	96.361	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	562	LEU	0	0.023	0.006	98.694	-0.027	-0.027	0.000	0.000	0.000	0.000
417	A	563	VAL	0	-0.011	-0.009	101.097	-0.041	-0.041	0.000	0.000	0.000	0.000
418	A	564	HIS	0	0.035	0.009	101.887	-0.036	-0.036	0.000	0.000	0.000	0.000
419	A	565	ASP	-1	-0.909	-0.944	100.871	3.234	3.234	0.000	0.000	0.000	0.000
420	A	566	ALA	0	-0.052	-0.018	103.912	-0.028	-0.028	0.000	0.000	0.000	0.000
421	A	567	GLU	-1	-0.989	-0.984	106.906	2.998	2.998	0.000	0.000	0.000	0.000
422	A	568	ARG	1	0.825	0.895	102.788	-3.189	-3.189	0.000	0.000	0.000	0.000
423	A	569	GLY	0	-0.038	-0.023	108.309	-0.024	-0.024	0.000	0.000	0.000	0.000
424	A	570	ALA	0	0.000	0.002	104.558	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	571	PHE	0	-0.048	-0.028	102.117	0.003	0.003	0.000	0.000	0.000	0.000
426	A	572	ASP	-1	-0.799	-0.892	107.773	2.915	2.915	0.000	0.000	0.000	0.000
427	A	573	SER	0	-0.100	-0.069	110.848	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	574	HIS	0	-0.018	0.000	105.753	0.014	0.014	0.000	0.000	0.000	0.000
429	A	575	LEU	0	0.041	0.002	106.743	0.024	0.024	0.000	0.000	0.000	0.000
430	A	576	ALA	0	0.032	-0.004	106.933	0.015	0.015	0.000	0.000	0.000	0.000
431	A	577	GLU	-1	-0.936	-0.956	100.941	3.248	3.248	0.000	0.000	0.000	0.000
432	A	578	LEU	0	-0.009	0.001	102.216	0.030	0.030	0.000	0.000	0.000	0.000
433	A	579	ILE	0	0.006	-0.004	102.933	0.019	0.019	0.000	0.000	0.000	0.000
434	A	580	MET	0	-0.003	0.000	98.208	0.024	0.024	0.000	0.000	0.000	0.000
435	A	581	ALA	0	0.032	0.016	98.407	0.034	0.034	0.000	0.000	0.000	0.000
436	A	582	GLY	0	0.029	-0.009	98.759	0.023	0.023	0.000	0.000	0.000	0.000
437	A	583	ARG	1	0.784	0.897	98.626	-3.212	-3.212	0.000	0.000	0.000	0.000
438	A	584	GLU	-1	-0.860	-0.939	94.332	3.489	3.489	0.000	0.000	0.000	0.000
439	A	585	ILE	0	0.028	0.000	94.733	0.038	0.038	0.000	0.000	0.000	0.000
440	A	586	PHE	0	0.025	0.020	96.283	0.014	0.014	0.000	0.000	0.000	0.000
441	A	587	ARG	1	0.828	0.910	93.062	-3.428	-3.428	0.000	0.000	0.000	0.000
442	A	588	LEU	0	-0.005	-0.005	90.212	0.038	0.038	0.000	0.000	0.000	0.000
443	A	589	GLU	-1	-0.861	-0.934	92.179	3.356	3.356	0.000	0.000	0.000	0.000
444	A	590	GLN	0	-0.014	-0.005	93.771	0.031	0.031	0.000	0.000	0.000	0.000
445	A	591	ILE	0	-0.008	0.018	87.595	0.032	0.032	0.000	0.000	0.000	0.000
446	A	592	GLU	-1	-0.857	-0.939	89.040	3.592	3.592	0.000	0.000	0.000	0.000
447	A	593	SER	0	-0.072	-0.044	90.256	0.012	0.012	0.000	0.000	0.000	0.000
448	A	594	LEU	0	-0.004	-0.012	87.854	0.013	0.013	0.000	0.000	0.000	0.000
449	A	595	ALA	0	-0.014	-0.015	85.738	0.047	0.047	0.000	0.000	0.000	0.000
450	A	596	ARG	1	0.929	0.978	85.872	-3.549	-3.549	0.000	0.000	0.000	0.000
451	A	597	GLU	-1	-1.038	-1.032	87.590	3.671	3.671	0.000	0.000	0.000	0.000
452	A	598	LYS	1	0.881	0.951	79.370	-4.037	-4.037	0.000	0.000	0.000	0.000
453	A	599	VAL	0	0.021	0.004	82.095	0.053	0.053	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.904	0.973	82.555	-3.658	-3.658	0.000	0.000	0.000	0.000
455	A	601	ARG	1	0.880	0.947	80.334	-4.032	-4.032	0.000	0.000	0.000	0.000
456	A	602	LEU	0	-0.050	-0.021	77.283	0.060	0.060	0.000	0.000	0.000	0.000
457	A	603	PHE	0	-0.005	-0.010	75.111	-0.046	-0.046	0.000	0.000	0.000	0.000
458	A	604	PHE	0	-0.037	-0.056	72.200	-0.025	-0.025	0.000	0.000	0.000	0.000
459	A	605	ILE	0	-0.100	-0.041	74.179	0.007	0.007	0.000	0.000	0.000	0.000
460	A	606	ASP	-1	-0.823	-0.909	77.245	3.954	3.954	0.000	0.000	0.000	0.000
461	A	607	GLU	-1	-0.865	-0.958	80.094	3.747	3.747	0.000	0.000	0.000	0.000
462	A	608	VAL	0	0.008	-0.013	82.248	-0.033	-0.033	0.000	0.000	0.000	0.000
463	A	609	GLU	-1	-0.800	-0.892	76.255	4.290	4.290	0.000	0.000	0.000	0.000
464	A	610	VAL	0	-0.001	0.009	80.393	0.013	0.013	0.000	0.000	0.000	0.000
465	A	611	PHE	0	-0.006	0.006	81.945	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	612	LEU	0	-0.012	-0.020	81.563	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	613	GLY	0	-0.001	0.007	80.477	0.017	0.017	0.000	0.000	0.000	0.000
468	A	614	PHE	0	0.029	-0.009	81.214	0.008	0.008	0.000	0.000	0.000	0.000
469	A	615	GLN	0	-0.020	0.002	84.196	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	616	ASN	0	-0.037	-0.045	79.443	-0.055	-0.055	0.000	0.000	0.000	0.000
471	A	617	GLN	0	-0.047	-0.033	77.450	0.016	0.016	0.000	0.000	0.000	0.000
472	A	618	LEU	0	0.000	0.011	81.992	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	619	ARG	1	0.930	0.966	81.414	-3.995	-3.995	0.000	0.000	0.000	0.000
474	A	620	GLU	-1	-0.965	-0.977	83.549	3.851	3.851	0.000	0.000	0.000	0.000
475	A	621	SER	0	-0.023	-0.005	86.460	-0.061	-0.061	0.000	0.000	0.000	0.000
476	A	622	LEU	0	0.014	-0.006	88.119	-0.050	-0.050	0.000	0.000	0.000	0.000
477	A	623	SER	0	-0.037	-0.017	90.227	-0.049	-0.049	0.000	0.000	0.000	0.000
478	A	624	LEU	0	-0.040	-0.007	88.461	-0.042	-0.042	0.000	0.000	0.000	0.000
479	A	625	THR	0	-0.022	-0.016	89.403	0.036	0.036	0.000	0.000	0.000	0.000
480	A	626	THR	0	0.001	0.009	90.526	0.027	0.027	0.000	0.000	0.000	0.000
481	A	627	MET	0	-0.025	-0.012	91.806	0.019	0.019	0.000	0.000	0.000	0.000
482	A	628	THR	0	-0.014	-0.012	86.103	0.031	0.031	0.000	0.000	0.000	0.000
483	A	629	ARG	1	0.947	0.986	84.468	-3.806	-3.806	0.000	0.000	0.000	0.000
484	A	630	ASP	-1	-0.908	-0.951	80.565	4.093	4.093	0.000	0.000	0.000	0.000
485	A	631	MET	0	-0.006	0.033	79.428	0.041	0.041	0.000	0.000	0.000	0.000
486	A	632	ARG	1	0.931	0.993	72.743	-4.381	-4.381	0.000	0.000	0.000	0.000
487	A	633	PHE	0	0.053	0.002	75.007	0.008	0.008	0.000	0.000	0.000	0.000
488	A	634	TYR	0	-0.047	-0.030	70.091	0.032	0.032	0.000	0.000	0.000	0.000
489	A	635	ASN	0	-0.007	-0.010	70.247	0.006	0.006	0.000	0.000	0.000	0.000
490	A	636	VAL	0	0.065	0.040	72.647	-0.038	-0.038	0.000	0.000	0.000	0.000
491	A	637	SER	0	0.025	0.009	74.789	-0.029	-0.029	0.000	0.000	0.000	0.000
492	A	638	GLY	0	0.033	0.010	74.852	-0.051	-0.051	0.000	0.000	0.000	0.000
493	A	639	ILE	0	-0.122	-0.038	76.055	-0.030	-0.030	0.000	0.000	0.000	0.000
494	A	640	THR	0	-0.059	-0.040	76.048	0.043	0.043	0.000	0.000	0.000	0.000
495	A	641	GLU	-1	-0.860	-0.949	77.190	4.137	4.137	0.000	0.000	0.000	0.000
496	A	642	SER	0	-0.008	-0.012	78.963	-0.051	-0.051	0.000	0.000	0.000	0.000
497	A	643	ASP	-1	-0.836	-0.900	80.468	3.991	3.991	0.000	0.000	0.000	0.000
498	A	644	LEU	0	0.008	-0.004	80.143	-0.061	-0.061	0.000	0.000	0.000	0.000
499	A	645	ASP	-1	-0.862	-0.925	83.047	3.890	3.890	0.000	0.000	0.000	0.000
500	A	646	GLU	-1	-0.989	-0.988	85.239	3.671	3.671	0.000	0.000	0.000	0.000
501	A	647	ALA	0	-0.025	-0.034	86.584	-0.061	-0.061	0.000	0.000	0.000	0.000
502	A	648	GLU	-1	-0.840	-0.919	87.256	3.666	3.666	0.000	0.000	0.000	0.000
503	A	649	ILE	0	-0.030	-0.024	89.364	-0.063	-0.063	0.000	0.000	0.000	0.000
504	A	650	ARG	1	0.920	0.956	90.764	-3.596	-3.596	0.000	0.000	0.000	0.000
505	A	651	ILE	0	0.022	0.017	90.597	-0.051	-0.051	0.000	0.000	0.000	0.000
506	A	652	LYS	1	0.885	0.960	91.026	-3.625	-3.625	0.000	0.000	0.000	0.000
507	A	653	MET	0	-0.052	-0.030	95.672	-0.040	-0.040	0.000	0.000	0.000	0.000
508	A	654	ALA	0	-0.033	-0.005	97.103	-0.047	-0.047	0.000	0.000	0.000	0.000
509	A	655	GLU	-1	-0.755	-0.871	97.429	3.322	3.322	0.000	0.000	0.000	0.000
510	A	656	ASN	0	-0.028	-0.030	99.992	-0.022	-0.022	0.000	0.000	0.000	0.000
511	A	657	ARG	1	0.775	0.852	100.918	-3.228	-3.228	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.796	-0.863	101.832	3.160	3.160	0.000	0.000	0.000	0.000
513	A	659	PHE	0	-0.008	0.008	101.689	-0.027	-0.027	0.000	0.000	0.000	0.000
514	A	660	HIS	0	-0.013	0.004	103.805	0.010	0.010	0.000	0.000	0.000	0.000
515	A	661	LYS	1	0.986	0.989	107.310	-3.030	-3.030	0.000	0.000	0.000	0.000
516	A	662	TRP	0	-0.054	-0.025	100.330	-0.032	-0.032	0.000	0.000	0.000	0.000
517	A	663	PHE	0	0.016	0.002	104.447	0.003	0.003	0.000	0.000	0.000	0.000
518	A	664	ALA	0	0.031	-0.001	106.540	-0.010	-0.010	0.000	0.000	0.000	0.000
519	A	665	LEU	0	-0.042	0.007	105.550	-0.022	-0.022	0.000	0.000	0.000	0.000
520	A	666	TRP	0	-0.021	0.000	100.729	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	667	GLY	0	0.133	0.013	105.435	-0.023	-0.023	0.000	0.000	0.000	0.000
522	A	668	PRO	0	-0.077	0.001	103.180	-0.026	-0.026	0.000	0.000	0.000	0.000
523	A	669	TRP	0	0.016	0.003	106.185	-0.028	-0.028	0.000	0.000	0.000	0.000
524	A	670	HIS	0	-0.022	-0.024	108.246	-0.036	-0.036	0.000	0.000	0.000	0.000
525	A	671	LYS	1	0.928	0.968	107.973	-2.997	-2.997	0.000	0.000	0.000	0.000
526	A	672	VAL	0	0.027	0.014	108.740	-0.013	-0.013	0.000	0.000	0.000	0.000
527	A	673	LEU	0	-0.020	0.006	111.610	-0.032	-0.032	0.000	0.000	0.000	0.000
528	A	674	GLU	-1	-0.922	-0.950	113.095	2.860	2.860	0.000	0.000	0.000	0.000
529	A	675	ARG	1	0.855	0.929	111.954	-2.940	-2.940	0.000	0.000	0.000	0.000
530	A	676	ILE	0	-0.110	-0.056	113.372	-0.017	-0.017	0.000	0.000	0.000	0.000
531	A	677	ALA	0	-0.054	-0.031	116.303	-0.018	-0.018	0.000	0.000	0.000	0.000
532	A	678	PRO	0	0.038	0.017	119.152	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	679	GLU	-1	-0.983	-0.992	120.733	2.600	2.600	0.000	0.000	0.000	0.000
534	A	680	GLU	-1	-0.830	-0.933	120.640	2.678	2.678	0.000	0.000	0.000	0.000
535	A	681	TRP	0	-0.003	0.005	113.946	0.005	0.005	0.000	0.000	0.000	0.000
536	A	682	ARG	1	0.898	0.944	120.110	-2.610	-2.610	0.000	0.000	0.000	0.000
537	A	683	GLU	-1	-0.947	-0.977	123.186	2.564	2.564	0.000	0.000	0.000	0.000
538	A	684	MET	0	-0.011	0.022	116.249	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	685	MET	0	-0.070	-0.042	120.892	0.007	0.007	0.000	0.000	0.000	0.000
540	A	686	ALA	0	-0.008	-0.005	122.081	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	687	LYS	1	1.003	1.015	123.413	-2.658	-2.658	0.000	0.000	0.000	0.000
542	A	688	ARG	1	0.895	0.945	115.962	-2.781	-2.781	0.000	0.000	0.000	0.000
543	A	689	ASP	-1	-0.949	-0.985	122.935	2.616	2.616	0.000	0.000	0.000	0.000
544	A	690	GLU	-1	-0.922	-0.949	125.392	2.519	2.519	0.000	0.000	0.000	0.000
545	A	691	CYS	0	-0.079	-0.018	124.502	-0.017	-0.017	0.000	0.000	0.000	0.000
546	A	692	ILE	0	-0.038	-0.026	122.149	0.026	0.026	0.000	0.000	0.000	0.000
547	A	693	GLU	-1	-0.992	-0.984	125.554	2.497	2.497	0.000	0.000	0.000	0.000
548	A	694	THR	0	-0.101	-0.109	128.947	-0.016	-0.016	0.000	0.000	0.000	0.000
549	A	695	ASP	-1	-0.852	-0.867	126.168	2.578	2.578	0.000	0.000	0.000	0.000
550	A	696	GLU	-1	-0.922	-0.975	128.389	2.523	2.523	0.000	0.000	0.000	0.000
551	A	697	TYR	0	-0.061	-0.037	118.196	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	698	GLN	0	0.083	0.036	123.765	0.011	0.011	0.000	0.000	0.000	0.000
553	A	699	SER	0	-0.020	-0.015	125.053	0.013	0.013	0.000	0.000	0.000	0.000
554	A	700	ARG	1	0.954	0.982	123.794	-2.624	-2.624	0.000	0.000	0.000	0.000
555	A	701	VAL	0	0.051	0.034	119.762	0.010	0.010	0.000	0.000	0.000	0.000
556	A	702	ASN	0	-0.065	-0.041	122.534	0.017	0.017	0.000	0.000	0.000	0.000
557	A	703	ALA	0	0.002	-0.001	124.321	0.000	0.000	0.000	0.000	0.000	0.000
558	A	704	GLU	-1	-0.901	-0.941	119.264	2.755	2.755	0.000	0.000	0.000	0.000
559	A	705	LEU	0	-0.007	-0.026	118.170	0.019	0.019	0.000	0.000	0.000	0.000
560	A	706	GLU	-1	-1.056	-1.035	120.675	2.601	2.601	0.000	0.000	0.000	0.000
561	A	707	ASP	-1	-0.917	-0.947	123.160	2.613	2.613	0.000	0.000	0.000	0.000
562	A	708	LEU	0	-0.089	-0.028	116.457	0.016	0.016	0.000	0.000	0.000	0.000
563	A	709	ARG	1	0.855	0.948	118.261	-2.669	-2.669	0.000	0.000	0.000	0.000
564	A	729	ALA	0	0.017	-0.006	117.052	-0.007	-0.007	0.000	0.000	0.000	0.000
565	A	730	ILE	0	0.043	0.014	115.833	0.021	0.021	0.000	0.000	0.000	0.000
566	A	731	GLY	0	0.027	0.014	117.592	0.005	0.005	0.000	0.000	0.000	0.000
567	A	732	ILE	0	0.023	0.007	114.849	-0.007	-0.007	0.000	0.000	0.000	0.000
568	A	733	LYS	1	0.972	0.987	112.275	-2.863	-2.863	0.000	0.000	0.000	0.000
569	A	734	ILE	0	-0.023	-0.005	115.038	0.009	0.009	0.000	0.000	0.000	0.000
570	A	735	MET	0	0.005	0.004	117.551	0.007	0.007	0.000	0.000	0.000	0.000
571	A	736	GLU	-1	-0.929	-0.978	111.043	2.952	2.952	0.000	0.000	0.000	0.000
572	A	737	GLU	-1	-0.946	-0.974	114.214	2.856	2.856	0.000	0.000	0.000	0.000
573	A	738	ILE	0	0.042	0.032	115.524	0.003	0.003	0.000	0.000	0.000	0.000
574	A	739	ASN	0	0.034	0.033	115.075	-0.025	-0.025	0.000	0.000	0.000	0.000
575	A	740	GLN	0	0.003	0.004	110.607	0.004	0.004	0.000	0.000	0.000	0.000
576	A	741	THR	0	-0.058	-0.034	113.801	0.003	0.003	0.000	0.000	0.000	0.000
577	A	742	LEU	0	0.054	0.028	116.608	-0.007	-0.007	0.000	0.000	0.000	0.000
578	A	743	PHE	0	-0.017	-0.030	112.919	-0.009	-0.009	0.000	0.000	0.000	0.000
579	A	744	THR	0	-0.025	-0.029	113.280	0.024	0.024	0.000	0.000	0.000	0.000
580	A	745	GLU	-1	-0.927	-0.962	114.642	2.705	2.705	0.000	0.000	0.000	0.000
581	A	746	ILE	0	-0.030	-0.027	116.928	-0.009	-0.009	0.000	0.000	0.000	0.000
582	A	747	MET	0	-0.029	-0.003	110.758	0.005	0.005	0.000	0.000	0.000	0.000
583	A	748	GLU	-1	-0.894	-0.955	114.576	2.846	2.846	0.000	0.000	0.000	0.000
584	A	749	ASN	0	-0.006	0.006	116.065	-0.014	-0.014	0.000	0.000	0.000	0.000
585	A	750	ILE	0	-0.017	-0.012	114.726	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	751	LEU	0	-0.020	-0.026	110.945	0.008	0.008	0.000	0.000	0.000	0.000
587	A	752	LEU	0	-0.018	-0.006	114.728	0.008	0.008	0.000	0.000	0.000	0.000
588	A	753	LYS	1	0.882	0.972	117.621	-2.743	-2.743	0.000	0.000	0.000	0.000
589	A	754	LYS	1	0.880	0.940	113.695	-2.859	-2.859	0.000	0.000	0.000	0.000
590	A	755	GLU	-1	-0.876	-0.933	111.361	2.901	2.901	0.000	0.000	0.000	0.000
591	A	756	VAL	0	-0.003	-0.017	109.823	0.026	0.026	0.000	0.000	0.000	0.000
592	A	757	SER	0	0.012	0.000	109.978	0.031	0.031	0.000	0.000	0.000	0.000
593	A	758	SER	0	-0.053	-0.019	109.436	0.014	0.014	0.000	0.000	0.000	0.000
594	A	759	LEU	0	0.031	0.022	104.893	0.021	0.021	0.000	0.000	0.000	0.000
595	A	760	MET	0	-0.042	0.009	105.381	0.032	0.032	0.000	0.000	0.000	0.000
596	A	761	SER	0	0.014	0.019	106.191	-0.014	-0.014	0.000	0.000	0.000	0.000
597	A	762	ALA	0	0.009	-0.015	103.372	0.022	0.022	0.000	0.000	0.000	0.000
598	A	763	TYR	0	-0.034	0.006	96.693	0.037	0.037	0.000	0.000	0.000	0.000
599	A	764	TRP	0	-0.064	-0.035	93.003	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:147:GLU)