FMO DATABASE

FMODB ID: 7M25K

Calculation Name: 5FRP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FRP

Chain ID: A

ChEMBL ID:

UniProt ID: Q04264

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	677
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14292352.106607
FMO2-HF: Nuclear repulsion	14022392.483674
FMO2-HF: Total energy	-269959.622933
FMO2-MP2: Total energy	-270759.661697

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-152.286	-150.733	5.357	-2.22	-4.69	-0.014

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 0.982

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	5	ALA	0	0.004	0.016	3.807	2.389	3.814	-0.022	-0.638	-0.764	0.001
4	A	6	VAL	0	-0.004	-0.007	5.969	0.335	0.335	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.019	-0.008	9.273	0.742	0.742	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.865	0.919	8.248	28.752	28.752	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.024	0.004	10.035	1.690	1.690	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.874	0.911	12.095	16.196	16.196	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.017	0.024	15.295	1.047	1.047	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.012	-0.029	14.660	-1.402	-1.402	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.007	0.021	17.027	0.672	0.672	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.011	0.018	19.581	-0.502	-0.502	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.066	0.019	19.974	0.531	0.531	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.029	-0.007	20.421	0.544	0.544	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.018	0.027	23.489	0.024	0.024	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.112	-0.065	24.401	0.181	0.181	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.009	-0.023	27.464	0.118	0.118	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.958	-0.954	26.602	-11.316	-11.316	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.024	0.014	23.854	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.011	0.010	27.237	-0.254	-0.254	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.015	-0.019	24.848	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.037	-0.039	28.896	0.217	0.217	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.051	-0.001	30.404	-0.353	-0.353	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.043	0.019	31.006	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.771	-0.832	28.499	-11.028	-11.028	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.044	-0.020	24.855	-0.425	-0.425	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.008	0.009	26.452	-0.430	-0.430	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.885	-0.947	27.161	-10.720	-10.720	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.770	0.884	23.315	12.251	12.251	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.013	-0.005	22.115	-0.614	-0.614	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.904	0.976	22.922	10.570	10.570	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.006	-0.003	22.192	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.030	-0.015	16.246	-0.413	-0.413	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.045	0.000	18.507	-0.851	-0.851	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.904	-0.968	19.971	-12.000	-12.000	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.833	-0.909	15.567	-18.375	-18.375	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.013	-0.017	13.854	-0.701	-0.701	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.014	0.022	15.931	-0.359	-0.359	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.135	-0.075	17.017	0.025	0.025	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.043	-0.007	11.135	-0.292	-0.292	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.803	-0.871	11.779	-16.256	-16.256	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.003	-0.005	10.297	-0.824	-0.824	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.893	-0.924	8.225	-20.941	-20.941	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.109	-0.070	6.657	-2.121	-2.121	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.017	-0.026	6.276	1.551	1.551	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.827	-0.892	4.237	-46.267	-46.031	-0.001	-0.018	-0.218	0.000
47	A	49	LEU	0	0.026	0.029	3.334	-7.396	-6.487	0.045	-0.385	-0.568	-0.003
48	A	50	THR	0	-0.038	-0.037	2.116	-6.716	-7.780	5.336	-1.168	-3.105	-0.012
49	A	51	GLY	0	-0.052	-0.034	4.767	3.220	3.267	-0.001	-0.011	-0.035	0.000
50	A	52	LEU	0	-0.031	-0.032	7.829	4.037	4.037	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.731	-0.844	7.231	-33.849	-33.849	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.860	0.946	9.942	25.333	25.333	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.032	-0.052	12.429	1.593	1.593	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.868	0.954	11.012	25.424	25.424	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.824	-0.895	12.884	-21.584	-21.584	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.043	-0.014	15.554	1.349	1.349	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.002	-0.012	17.136	1.225	1.225	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.074	0.038	18.584	0.706	0.706	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.048	-0.010	21.243	0.893	0.893	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.993	0.983	23.263	10.950	10.950	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.911	0.948	26.455	12.065	12.065	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.001	0.008	22.617	0.429	0.429	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.028	0.017	23.589	0.391	0.391	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.782	0.880	27.288	11.065	11.065	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.050	0.042	29.240	0.439	0.439	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.949	0.966	31.219	8.463	8.463	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.885	-0.935	32.660	-9.259	-9.259	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.061	0.018	32.257	-0.330	-0.330	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.074	0.046	31.152	-0.266	-0.266	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.046	-0.016	27.086	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.876	0.950	26.959	9.091	9.091	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.085	0.048	27.123	-0.378	-0.378	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.007	-0.002	24.652	-0.276	-0.276	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.020	-0.019	22.752	-0.739	-0.739	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.011	0.006	22.342	-0.570	-0.570	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.042	-0.011	22.631	-0.234	-0.234	0.000	0.000	0.000	0.000
77	A	79	CYS	0	-0.027	0.018	18.884	-0.554	-0.554	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.009	-0.009	18.014	-0.846	-0.846	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.067	-0.044	18.744	-0.259	-0.259	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.722	-0.854	16.288	-15.467	-15.467	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.103	-0.037	13.598	-1.044	-1.044	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.030	-0.027	14.007	-1.013	-1.013	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.815	0.901	14.958	16.009	16.009	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.070	-0.036	10.658	-0.441	-0.441	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.013	-0.052	8.880	-0.402	-0.402	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.046	0.036	11.059	-0.437	-0.437	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.009	-0.025	11.322	-0.429	-0.429	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.896	-0.961	9.075	-26.035	-26.035	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.063	-0.032	12.703	0.567	0.567	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.013	0.011	12.167	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.070	-0.070	13.896	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.019	0.010	17.336	0.473	0.473	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.770	-0.893	20.015	-13.151	-13.151	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.013	-0.004	23.292	0.399	0.399	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.021	0.010	18.245	0.016	0.016	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.048	0.037	20.260	0.182	0.182	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.012	-0.013	22.908	0.529	0.529	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.850	-0.940	25.550	-10.907	-10.907	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.011	-0.004	20.427	0.304	0.304	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.023	0.003	23.114	0.379	0.379	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.858	0.911	26.958	9.723	9.723	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.081	-0.001	26.341	0.368	0.368	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.030	0.004	26.316	0.252	0.252	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.001	0.020	28.282	0.294	0.294	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.005	-0.013	31.762	0.332	0.332	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.057	-0.022	28.661	0.190	0.190	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.012	-0.012	28.301	0.136	0.136	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.893	-0.938	33.229	-7.910	-7.910	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.002	-0.016	34.195	0.050	0.050	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.042	-0.005	32.638	0.149	0.149	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.020	-0.003	35.972	0.127	0.127	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.876	-0.935	39.112	-7.493	-7.493	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.043	-0.036	40.464	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.897	-0.954	37.180	-8.333	-8.333	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.059	-0.039	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.027	-0.008	36.530	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.007	-0.001	31.443	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.111	0.059	32.215	-0.411	-0.411	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.013	0.006	30.013	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.048	0.013	27.417	0.061	0.061	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.035	0.010	27.669	-0.208	-0.208	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.013	-0.006	29.641	0.025	0.025	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.103	-0.064	20.262	0.221	0.221	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.021	0.008	24.391	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.009	-0.005	25.660	-0.248	-0.248	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.036	-0.045	27.291	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.819	0.904	21.714	12.171	12.171	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.011	-0.005	22.127	-0.416	-0.416	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.027	0.002	23.861	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.838	-0.895	21.872	-12.168	-12.168	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.023	-0.038	18.451	-0.282	-0.282	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.800	0.875	19.834	10.943	10.943	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.036	0.021	19.288	0.071	0.071	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.007	-0.009	21.113	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.011	0.005	23.123	0.173	0.173	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.006	0.009	18.896	0.073	0.073	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.065	-0.032	23.321	0.087	0.087	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.032	-0.035	26.641	0.303	0.303	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.940	-0.948	23.799	-11.931	-11.931	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.001	0.007	24.035	-0.325	-0.325	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.010	0.013	27.469	0.460	0.460	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.051	-0.030	30.144	0.315	0.315	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.082	0.026	29.705	0.117	0.117	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.023	0.004	31.631	0.209	0.209	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.003	-0.006	35.100	0.223	0.223	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.014	0.015	29.285	0.119	0.119	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.002	0.019	33.375	0.048	0.048	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.009	-0.017	34.737	0.119	0.119	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.828	-0.897	34.786	-8.974	-8.974	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.004	-0.001	31.515	0.088	0.088	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.008	-0.017	34.996	0.095	0.095	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.039	-0.053	38.031	0.186	0.186	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.024	-0.004	34.867	0.135	0.135	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.008	-0.020	33.273	0.099	0.099	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.060	-0.050	39.194	0.101	0.101	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.805	-0.867	41.918	-6.918	-6.918	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.036	-0.030	43.804	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.138	-0.074	45.609	0.197	0.197	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.777	0.910	40.151	7.646	7.646	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.009	-0.006	42.772	0.171	0.171	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.009	0.008	36.986	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.005	0.000	37.749	0.161	0.161	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.102	0.033	39.301	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.888	0.940	36.526	7.683	7.683	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.046	0.026	33.012	-0.151	-0.151	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.045	0.044	35.127	-0.190	-0.190	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.039	0.010	34.853	0.030	0.030	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.009	0.001	29.893	-0.155	-0.155	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.023	-0.004	32.033	-0.203	-0.203	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.047	0.011	34.229	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.048	0.030	31.199	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.062	-0.042	28.050	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.025	-0.017	30.651	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.068	0.043	33.106	0.095	0.095	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.811	-0.879	27.296	-10.056	-10.056	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.020	-0.015	28.423	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.016	-0.007	30.174	0.027	0.027	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.085	-0.052	30.658	0.261	0.261	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.843	-0.916	26.811	-10.789	-10.789	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.043	-0.011	30.202	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.902	-0.948	33.407	-8.377	-8.377	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.058	-0.041	35.936	0.307	0.307	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.026	0.024	36.811	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.012	0.002	37.985	0.269	0.269	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.051	0.017	41.127	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.880	-0.930	42.758	-7.221	-7.221	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.075	0.041	38.485	0.104	0.104	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.009	0.016	41.176	0.068	0.068	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.798	0.886	43.835	6.559	6.559	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.021	0.008	41.709	0.156	0.156	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.001	0.002	39.549	0.083	0.083	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.033	0.004	43.732	0.096	0.096	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.042	-0.050	47.049	0.297	0.297	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.883	0.945	45.579	6.750	6.750	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.034	0.014	45.671	0.081	0.081	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.117	-0.056	50.370	0.153	0.153	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.098	-0.069	50.977	0.076	0.076	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.015	0.018	49.854	0.056	0.056	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.014	0.024	52.083	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.063	0.030	52.227	0.064	0.064	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.040	-0.035	54.552	0.130	0.130	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.913	-0.937	57.639	-5.224	-5.224	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.010	-0.012	58.546	0.105	0.105	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.022	-0.001	59.811	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.845	-0.950	56.797	-5.425	-5.425	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.016	-0.005	59.985	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.035	-0.025	54.340	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.085	-0.022	54.499	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.026	-0.016	49.504	-0.083	-0.083	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.042	-0.022	49.559	-0.122	-0.122	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.008	0.009	46.365	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.742	-0.869	46.637	-6.618	-6.618	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.018	0.012	40.305	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.079	0.028	42.401	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.004	0.028	43.385	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.844	-0.932	42.278	-6.711	-6.711	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.028	-0.005	38.179	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.024	-0.009	40.125	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.023	0.002	42.444	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.032	0.024	36.516	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.024	-0.026	36.295	-0.101	-0.101	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.114	-0.066	38.944	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.848	-0.918	40.306	-7.117	-7.117	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.068	-0.036	34.928	-0.083	-0.083	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.105	-0.060	30.898	-0.078	-0.078	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.075	0.043	37.120	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	229	ASN	0	-0.053	-0.036	37.310	0.189	0.189	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.904	0.959	31.166	8.966	8.966	0.000	0.000	0.000	0.000
229	A	231	MET	0	0.040	0.034	37.814	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	232	SER	0	0.014	0.015	40.417	0.150	0.150	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.937	0.961	35.701	8.228	8.228	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.002	-0.005	37.095	0.227	0.227	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.003	0.010	42.696	0.125	0.125	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.012	-0.022	45.847	0.104	0.104	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.913	0.970	42.019	7.426	7.426	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.003	-0.001	46.164	0.068	0.068	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.034	-0.056	47.691	0.088	0.088	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.030	-0.034	49.346	0.067	0.067	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.880	-0.953	46.950	-6.477	-6.477	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.027	-0.003	50.107	0.079	0.079	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.009	-0.005	52.424	0.112	0.112	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.053	-0.002	51.330	0.205	0.205	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.849	-0.913	51.767	-6.094	-6.094	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.022	-0.028	54.507	0.087	0.087	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.069	-0.051	57.706	0.129	0.129	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.065	-0.024	55.417	0.167	0.167	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.799	-0.877	58.843	-5.361	-5.361	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.938	-0.951	59.868	-4.936	-4.936	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.054	-0.036	62.378	0.145	0.145	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.018	-0.005	63.203	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.039	-0.017	65.711	0.024	0.024	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.836	0.912	58.968	5.329	5.329	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.053	0.022	59.397	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.032	0.013	60.942	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.003	-0.001	61.346	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.003	-0.005	56.712	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.021	0.022	57.667	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	260	VAL	0	-0.014	-0.003	58.996	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.892	0.953	54.165	5.719	5.719	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.009	-0.004	52.570	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.012	-0.018	55.097	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.983	1.006	56.695	5.385	5.385	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.013	-0.004	49.376	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.002	-0.003	52.595	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.012	-0.009	53.753	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.801	0.881	52.532	5.460	5.460	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.008	0.014	47.490	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.018	0.003	50.510	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.797	-0.880	52.867	-5.392	-5.392	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.078	-0.042	48.546	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.003	-0.001	44.908	-0.076	-0.076	0.000	0.000	0.000	0.000
272	A	274	PRO	0	0.034	0.019	47.966	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.907	-0.955	45.607	-6.386	-6.386	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.020	-0.015	43.411	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.046	-0.001	47.181	0.023	0.023	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.020	-0.027	48.279	0.012	0.012	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.021	0.000	46.807	0.039	0.039	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.003	-0.005	48.543	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.015	0.011	51.821	0.134	0.134	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.032	0.015	53.588	0.119	0.119	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.016	0.017	50.798	0.100	0.100	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.112	0.060	55.979	0.113	0.113	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.044	-0.022	58.150	0.119	0.119	0.000	0.000	0.000	0.000
284	A	286	HIS	0	-0.061	-0.054	57.199	0.124	0.124	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.805	-0.870	58.220	-5.248	-5.248	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.011	-0.006	61.996	0.106	0.106	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.066	-0.025	64.005	0.134	0.134	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.012	0.021	63.796	0.022	0.022	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.869	-0.939	65.472	-4.455	-4.455	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.057	-0.027	66.856	0.115	0.115	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.808	-0.896	67.956	-4.300	-4.300	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.014	0.011	68.264	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	295	PHE	0	0.039	0.009	63.586	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.836	0.930	64.723	4.435	4.435	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.817	0.924	66.776	4.347	4.347	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.802	-0.900	63.658	-4.789	-4.789	0.000	0.000	0.000	0.000
297	A	299	ALA	0	0.047	0.027	62.260	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.068	-0.054	63.250	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.853	0.923	65.145	4.750	4.750	0.000	0.000	0.000	0.000
300	A	302	LEU	0	0.003	0.015	57.845	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.003	-0.011	60.358	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	304	GLY	0	-0.015	-0.011	62.182	0.011	0.011	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.036	-0.028	61.886	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	306	ILE	0	0.041	0.024	57.273	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.054	-0.018	60.207	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	308	THR	0	-0.107	-0.048	62.507	0.070	0.070	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.044	-0.031	58.232	0.056	0.056	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.071	-0.042	57.563	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	SER	0	0.020	-0.001	53.787	-0.086	-0.086	0.000	0.000	0.000	0.000
310	A	312	ASP	-1	-0.888	-0.925	50.898	-5.765	-5.765	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.043	0.002	50.437	0.025	0.025	0.000	0.000	0.000	0.000
312	A	314	ASN	0	0.029	-0.004	53.529	0.099	0.099	0.000	0.000	0.000	0.000
313	A	315	PHE	0	0.051	0.028	56.411	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.004	0.002	57.880	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.045	-0.029	57.118	0.032	0.032	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.027	-0.022	52.465	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	319	HIS	0	0.007	0.000	52.777	-0.119	-0.119	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.064	0.032	57.037	0.107	0.107	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.886	-0.941	58.042	-5.104	-5.104	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.000	0.000	58.068	0.075	0.075	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.067	0.038	61.097	0.080	0.080	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.854	0.914	61.695	5.040	5.040	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.025	0.002	63.523	0.082	0.082	0.000	0.000	0.000	0.000
324	A	326	TRP	0	0.010	-0.004	64.264	0.066	0.066	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.009	-0.005	66.141	0.078	0.078	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.074	-0.033	68.382	0.080	0.080	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.797	0.894	67.740	4.616	4.616	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.041	-0.006	71.060	0.049	0.049	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.044	-0.030	73.710	0.072	0.072	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.754	-0.840	71.028	-4.414	-4.414	0.000	0.000	0.000	0.000
331	A	333	ILE	0	0.042	0.019	73.954	0.059	0.059	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.027	-0.030	73.796	0.071	0.071	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.021	-0.008	75.419	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.775	-0.859	74.074	-4.162	-4.162	0.000	0.000	0.000	0.000
335	A	337	VAL	0	0.007	0.021	70.275	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.839	0.906	72.496	3.993	3.993	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.026	-0.007	74.786	0.006	0.006	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.890	-0.953	69.366	-4.480	-4.480	0.000	0.000	0.000	0.000
339	A	341	TRP	0	-0.007	-0.001	69.203	0.015	0.015	0.000	0.000	0.000	0.000
340	A	342	THR	0	-0.057	-0.053	71.427	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.977	-1.000	73.062	-4.140	-4.140	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.050	-0.030	68.452	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	345	ILE	0	0.014	0.006	70.009	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	346	PRO	0	-0.039	-0.022	71.492	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	347	GLN	0	0.082	0.038	68.175	0.024	0.024	0.000	0.000	0.000	0.000
346	A	348	ILE	0	0.049	0.052	66.468	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.026	-0.007	68.302	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.062	-0.030	70.546	0.006	0.006	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.065	-0.053	64.965	-0.038	-0.038	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.784	0.879	60.831	4.817	4.817	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.886	-0.939	66.524	-4.299	-4.299	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.903	-0.929	62.478	-4.863	-4.863	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.014	-0.006	64.961	0.022	0.022	0.000	0.000	0.000	0.000
354	A	356	SER	0	0.101	0.043	68.697	0.049	0.049	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.822	0.931	69.614	4.470	4.470	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.774	-0.898	68.411	-4.407	-4.407	0.000	0.000	0.000	0.000
357	A	359	LEU	0	0.051	0.035	70.136	0.049	0.049	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.037	0.005	73.102	0.100	0.100	0.000	0.000	0.000	0.000
359	A	361	GLN	0	-0.050	-0.032	73.565	0.036	0.036	0.000	0.000	0.000	0.000
360	A	362	ALA	0	-0.017	-0.003	73.507	0.045	0.045	0.000	0.000	0.000	0.000
361	A	363	LEU	0	0.071	0.030	75.654	0.051	0.051	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.020	-0.010	77.912	0.055	0.055	0.000	0.000	0.000	0.000
363	A	365	LYS	1	0.951	0.968	76.494	4.093	4.093	0.000	0.000	0.000	0.000
364	A	366	THR	0	0.019	0.006	76.959	0.027	0.027	0.000	0.000	0.000	0.000
365	A	367	PHE	0	0.005	-0.008	79.648	0.033	0.033	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.088	-0.041	82.964	0.060	0.060	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.751	-0.841	80.072	-3.896	-3.896	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.036	-0.018	83.221	0.042	0.042	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.837	-0.931	81.936	-3.803	-3.803	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.008	-0.011	83.794	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.849	0.917	77.891	3.999	3.999	0.000	0.000	0.000	0.000
372	A	374	VAL	0	0.064	0.053	77.933	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.819	0.923	80.496	3.618	3.618	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.908	0.947	81.049	3.816	3.816	0.000	0.000	0.000	0.000
375	A	377	THR	0	-0.059	-0.055	76.908	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	378	SER	0	0.014	-0.016	78.934	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.019	-0.016	80.367	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	380	MET	0	-0.042	-0.025	79.841	0.023	0.023	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.010	0.027	76.675	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.012	-0.020	78.990	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	383	ASN	0	-0.025	-0.016	81.513	0.048	0.048	0.000	0.000	0.000	0.000
382	A	384	LYS	1	0.926	0.961	75.461	4.120	4.120	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.017	0.020	74.860	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	386	PRO	0	0.035	0.013	75.474	0.052	0.052	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.040	0.017	78.455	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.038	-0.037	76.906	0.008	0.008	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.745	-0.843	73.392	-4.126	-4.126	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.024	0.014	76.185	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	391	TRP	0	-0.022	-0.041	78.609	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	392	LYS	1	0.797	0.902	74.947	4.096	4.096	0.000	0.000	0.000	0.000
391	A	393	ASN	0	0.024	0.014	71.944	-0.052	-0.052	0.000	0.000	0.000	0.000
392	A	394	ILE	0	-0.062	-0.025	74.999	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	395	THR	0	0.019	-0.010	77.660	0.042	0.042	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.068	-0.031	79.519	0.095	0.095	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.954	0.976	81.184	3.500	3.500	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.024	0.001	83.368	0.027	0.027	0.000	0.000	0.000	0.000
397	A	399	ILE	0	-0.001	0.035	79.877	0.035	0.035	0.000	0.000	0.000	0.000
398	A	400	TYR	0	0.076	0.034	81.691	0.044	0.044	0.000	0.000	0.000	0.000
399	A	401	THR	0	0.009	0.003	86.482	0.032	0.032	0.000	0.000	0.000	0.000
400	A	402	SER	0	-0.021	-0.022	85.824	0.044	0.044	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.005	0.004	85.379	0.028	0.028	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.024	-0.024	87.663	0.028	0.028	0.000	0.000	0.000	0.000
403	A	405	HIS	0	-0.060	-0.014	90.648	0.058	0.058	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.018	-0.014	86.631	0.037	0.037	0.000	0.000	0.000	0.000
405	A	407	ALA	0	0.025	0.014	91.231	0.015	0.015	0.000	0.000	0.000	0.000
406	A	408	ARG	1	0.838	0.922	93.737	3.202	3.202	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.841	-0.895	90.350	-3.497	-3.497	0.000	0.000	0.000	0.000
408	A	410	LYS	1	0.961	0.968	94.562	3.219	3.219	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.059	0.027	89.041	0.040	0.040	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.859	0.906	93.120	3.375	3.375	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.854	-0.918	86.431	-3.657	-3.657	0.000	0.000	0.000	0.000
412	A	414	VAL	0	-0.001	0.004	87.077	-0.022	-0.022	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.897	0.960	89.263	3.292	3.292	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.825	-0.904	92.107	-3.370	-3.370	0.000	0.000	0.000	0.000
415	A	417	LEU	0	0.052	0.034	84.571	0.000	0.000	0.000	0.000	0.000	0.000
416	A	418	CYS	0	-0.036	0.023	88.701	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	419	ILE	0	-0.001	-0.006	89.678	0.003	0.003	0.000	0.000	0.000	0.000
418	A	420	ASN	0	-0.004	-0.006	89.235	-0.028	-0.028	0.000	0.000	0.000	0.000
419	A	421	THR	0	0.016	-0.011	85.050	-0.016	-0.016	0.000	0.000	0.000	0.000
420	A	422	MET	0	-0.008	-0.001	88.051	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	423	ALA	0	-0.007	0.007	89.465	0.014	0.014	0.000	0.000	0.000	0.000
422	A	424	LYS	1	0.916	0.956	83.196	3.736	3.736	0.000	0.000	0.000	0.000
423	A	425	PHE	0	-0.001	0.004	82.734	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	426	TYR	0	0.024	-0.001	87.379	0.005	0.005	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.035	-0.031	90.271	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	428	ASN	0	-0.031	-0.044	84.821	0.024	0.024	0.000	0.000	0.000	0.000
427	A	429	SER	0	-0.061	-0.019	86.017	-0.036	-0.036	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.034	-0.018	87.061	0.014	0.014	0.000	0.000	0.000	0.000
429	A	431	ASN	0	-0.089	-0.045	88.409	0.035	0.035	0.000	0.000	0.000	0.000
430	A	432	GLU	-1	-0.829	-0.904	82.182	-3.781	-3.781	0.000	0.000	0.000	0.000
431	A	433	ILE	0	-0.036	0.001	81.931	-0.033	-0.033	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.874	-0.928	84.835	-3.477	-3.477	0.000	0.000	0.000	0.000
433	A	435	ARG	1	0.788	0.866	86.003	3.383	3.383	0.000	0.000	0.000	0.000
434	A	436	THR	0	0.013	-0.006	83.269	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	437	TYR	0	0.005	-0.007	85.538	0.045	0.045	0.000	0.000	0.000	0.000
436	A	438	GLN	0	0.025	0.007	79.223	0.022	0.022	0.000	0.000	0.000	0.000
437	A	439	ASN	0	0.049	0.023	83.117	0.020	0.020	0.000	0.000	0.000	0.000
438	A	440	LYS	1	0.840	0.907	84.730	3.523	3.523	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.872	-0.928	85.980	-3.489	-3.489	0.000	0.000	0.000	0.000
440	A	442	ILE	0	0.017	0.012	83.339	0.021	0.021	0.000	0.000	0.000	0.000
441	A	443	TRP	0	0.028	0.009	87.010	0.035	0.035	0.000	0.000	0.000	0.000
442	A	444	GLU	-1	-0.916	-0.941	89.659	-3.365	-3.365	0.000	0.000	0.000	0.000
443	A	445	ILE	0	-0.059	-0.036	87.870	0.036	0.036	0.000	0.000	0.000	0.000
444	A	446	ILE	0	0.024	0.005	86.657	0.024	0.024	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.788	-0.879	90.778	-3.338	-3.338	0.000	0.000	0.000	0.000
446	A	448	THR	0	-0.031	-0.005	94.161	0.054	0.054	0.000	0.000	0.000	0.000
447	A	449	ILE	0	-0.004	0.023	90.197	0.024	0.024	0.000	0.000	0.000	0.000
448	A	450	PRO	0	0.029	0.027	94.852	0.022	0.022	0.000	0.000	0.000	0.000
449	A	451	SER	0	0.062	0.034	97.948	0.038	0.038	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.049	-0.035	95.510	0.031	0.031	0.000	0.000	0.000	0.000
451	A	453	LEU	0	0.013	-0.003	94.892	0.015	0.015	0.000	0.000	0.000	0.000
452	A	454	TYR	0	0.042	0.017	98.588	0.015	0.015	0.000	0.000	0.000	0.000
453	A	455	ASN	0	-0.143	-0.101	101.236	0.054	0.054	0.000	0.000	0.000	0.000
454	A	456	LEU	0	-0.019	-0.007	97.142	0.021	0.021	0.000	0.000	0.000	0.000
455	A	457	TYR	0	-0.018	-0.022	101.676	0.012	0.012	0.000	0.000	0.000	0.000
456	A	458	TYR	0	-0.119	-0.063	104.967	0.041	0.041	0.000	0.000	0.000	0.000
457	A	459	ILE	0	-0.119	-0.056	101.862	0.016	0.016	0.000	0.000	0.000	0.000
458	A	460	ASN	0	-0.044	-0.023	105.097	0.007	0.007	0.000	0.000	0.000	0.000
459	A	461	ASP	-1	-0.752	-0.860	101.819	-3.105	-3.105	0.000	0.000	0.000	0.000
460	A	462	LEU	0	-0.012	0.016	104.569	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	463	ASN	0	0.015	-0.010	100.096	-0.015	-0.015	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.020	-0.018	98.579	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	465	ASN	0	0.012	0.000	100.635	-0.028	-0.028	0.000	0.000	0.000	0.000
464	A	466	GLU	-1	-0.773	-0.854	101.914	-3.068	-3.068	0.000	0.000	0.000	0.000
465	A	467	GLN	0	0.005	0.015	94.443	-0.043	-0.043	0.000	0.000	0.000	0.000
466	A	468	VAL	0	0.011	0.005	98.160	-0.025	-0.025	0.000	0.000	0.000	0.000
467	A	469	ASP	-1	-0.765	-0.848	99.484	-3.035	-3.035	0.000	0.000	0.000	0.000
468	A	470	SER	0	-0.102	-0.073	97.699	-0.015	-0.015	0.000	0.000	0.000	0.000
469	A	471	VAL	0	0.033	0.008	94.181	-0.017	-0.017	0.000	0.000	0.000	0.000
470	A	472	ILE	0	0.009	0.001	96.121	-0.022	-0.022	0.000	0.000	0.000	0.000
471	A	473	PHE	0	-0.043	-0.037	97.937	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	474	GLU	-1	-0.885	-0.910	93.075	-3.390	-3.390	0.000	0.000	0.000	0.000
473	A	475	TYR	0	-0.074	-0.048	91.044	-0.041	-0.041	0.000	0.000	0.000	0.000
474	A	476	LEU	0	-0.056	-0.004	93.821	-0.009	-0.009	0.000	0.000	0.000	0.000
475	A	477	LEU	0	-0.060	-0.019	96.251	0.009	0.009	0.000	0.000	0.000	0.000
476	A	478	PRO	0	0.032	0.045	95.753	0.015	0.015	0.000	0.000	0.000	0.000
477	A	479	PHE	0	0.023	-0.019	97.893	0.037	0.037	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.882	-0.902	94.323	-3.288	-3.288	0.000	0.000	0.000	0.000
479	A	481	PRO	0	-0.009	-0.031	94.923	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	482	ASP	-1	-0.832	-0.943	97.660	-3.103	-3.103	0.000	0.000	0.000	0.000
481	A	483	ASN	0	-0.046	-0.042	100.519	0.004	0.004	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.799	-0.873	101.846	-3.005	-3.005	0.000	0.000	0.000	0.000
483	A	485	LYS	1	0.962	0.985	93.225	3.332	3.332	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.906	0.970	99.428	3.024	3.024	0.000	0.000	0.000	0.000
485	A	487	VAL	0	0.030	0.018	100.796	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	488	HIS	0	0.009	0.005	96.272	0.021	0.021	0.000	0.000	0.000	0.000
487	A	489	ARG	1	0.916	0.956	91.210	3.363	3.363	0.000	0.000	0.000	0.000
488	A	490	LEU	0	0.038	0.045	98.598	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	491	LEU	0	-0.003	-0.010	101.568	0.010	0.010	0.000	0.000	0.000	0.000
490	A	492	THR	0	-0.003	-0.028	96.757	-0.013	-0.013	0.000	0.000	0.000	0.000
491	A	493	VAL	0	-0.026	0.011	97.355	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	494	LEU	0	-0.037	-0.031	99.189	0.006	0.006	0.000	0.000	0.000	0.000
493	A	495	SER	0	-0.108	-0.067	98.658	0.011	0.011	0.000	0.000	0.000	0.000
494	A	496	HIS	0	-0.007	0.000	97.020	0.032	0.032	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.041	0.017	100.106	-0.013	-0.013	0.000	0.000	0.000	0.000
496	A	498	ASP	-1	-0.773	-0.887	102.862	-3.015	-3.015	0.000	0.000	0.000	0.000
497	A	499	LYS	1	0.962	0.960	104.711	2.836	2.836	0.000	0.000	0.000	0.000
498	A	500	LYS	1	0.971	0.996	105.123	3.018	3.018	0.000	0.000	0.000	0.000
499	A	501	ALA	0	0.062	0.072	103.477	0.015	0.015	0.000	0.000	0.000	0.000
500	A	502	PHE	0	0.048	0.024	105.415	0.010	0.010	0.000	0.000	0.000	0.000
501	A	503	THR	0	0.003	-0.009	108.207	0.014	0.014	0.000	0.000	0.000	0.000
502	A	504	SER	0	-0.037	-0.027	106.653	0.009	0.009	0.000	0.000	0.000	0.000
503	A	505	PHE	0	0.026	0.015	105.397	0.009	0.009	0.000	0.000	0.000	0.000
504	A	506	PHE	0	-0.001	-0.011	107.802	0.004	0.004	0.000	0.000	0.000	0.000
505	A	507	ALA	0	0.001	0.005	111.354	0.019	0.019	0.000	0.000	0.000	0.000
506	A	508	PHE	0	-0.032	-0.025	106.294	0.022	0.022	0.000	0.000	0.000	0.000
507	A	509	ASN	0	0.068	0.010	109.002	-0.014	-0.014	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.041	-0.014	111.916	0.021	0.021	0.000	0.000	0.000	0.000
509	A	511	ARG	1	0.880	0.940	108.009	2.922	2.922	0.000	0.000	0.000	0.000
510	A	512	GLN	0	0.037	0.033	109.292	0.024	0.024	0.000	0.000	0.000	0.000
511	A	513	ILE	0	0.043	0.033	113.609	0.011	0.011	0.000	0.000	0.000	0.000
512	A	514	LYS	1	0.915	0.966	117.144	2.672	2.672	0.000	0.000	0.000	0.000
513	A	515	ILE	0	0.004	0.000	112.034	0.014	0.014	0.000	0.000	0.000	0.000
514	A	516	SER	0	0.033	0.027	115.617	0.017	0.017	0.000	0.000	0.000	0.000
515	A	517	PHE	0	-0.044	-0.019	116.659	0.018	0.018	0.000	0.000	0.000	0.000
516	A	518	ALA	0	-0.036	-0.015	117.501	0.021	0.021	0.000	0.000	0.000	0.000
517	A	519	ILE	0	0.046	0.009	113.548	0.009	0.009	0.000	0.000	0.000	0.000
518	A	520	SER	0	-0.007	-0.010	117.050	0.016	0.016	0.000	0.000	0.000	0.000
519	A	521	LYS	1	0.874	0.920	119.605	2.584	2.584	0.000	0.000	0.000	0.000
520	A	522	TYR	0	0.004	0.011	115.410	0.012	0.012	0.000	0.000	0.000	0.000
521	A	523	ILE	0	0.038	0.017	115.622	0.008	0.008	0.000	0.000	0.000	0.000
522	A	524	ASP	-1	-0.868	-0.913	119.731	-2.569	-2.569	0.000	0.000	0.000	0.000
523	A	525	PHE	0	-0.064	-0.053	122.729	0.029	0.029	0.000	0.000	0.000	0.000
524	A	526	SER	0	-0.020	-0.005	118.119	0.012	0.012	0.000	0.000	0.000	0.000
525	A	527	LYS	1	0.901	0.948	121.316	2.567	2.567	0.000	0.000	0.000	0.000
526	A	528	PHE	0	-0.066	-0.022	122.870	0.019	0.019	0.000	0.000	0.000	0.000
527	A	529	LEU	0	-0.038	-0.025	121.937	0.017	0.017	0.000	0.000	0.000	0.000
528	A	530	ASN	0	0.017	0.033	121.821	-0.018	-0.018	0.000	0.000	0.000	0.000
529	A	531	ASN	0	-0.061	-0.040	124.220	-0.011	-0.011	0.000	0.000	0.000	0.000
530	A	532	GLN	0	-0.014	-0.020	127.642	0.006	0.006	0.000	0.000	0.000	0.000
531	A	533	GLU	-1	-0.816	-0.873	129.762	-2.425	-2.425	0.000	0.000	0.000	0.000
532	A	534	SER	0	-0.055	-0.072	131.260	0.034	0.034	0.000	0.000	0.000	0.000
533	A	535	MET	0	0.001	0.024	130.465	-0.010	-0.010	0.000	0.000	0.000	0.000
534	A	536	SER	0	-0.029	-0.032	132.132	-0.010	-0.010	0.000	0.000	0.000	0.000
535	A	537	SER	0	-0.017	-0.004	134.823	0.013	0.013	0.000	0.000	0.000	0.000
536	A	538	SER	0	-0.002	0.022	135.185	0.010	0.010	0.000	0.000	0.000	0.000
537	A	539	GLN	0	0.063	0.009	132.394	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	540	GLY	0	0.030	0.059	131.461	-0.016	-0.016	0.000	0.000	0.000	0.000
539	A	541	PRO	0	0.005	0.000	131.060	-0.020	-0.020	0.000	0.000	0.000	0.000
540	A	542	ILE	0	-0.020	-0.028	131.770	-0.006	-0.006	0.000	0.000	0.000	0.000
541	A	543	VAL	0	0.017	-0.004	127.753	-0.015	-0.015	0.000	0.000	0.000	0.000
542	A	544	MET	0	0.049	0.037	122.625	-0.027	-0.027	0.000	0.000	0.000	0.000
543	A	545	ASN	0	0.016	-0.006	125.296	-0.045	-0.045	0.000	0.000	0.000	0.000
544	A	546	LYS	1	0.944	0.991	125.497	2.546	2.546	0.000	0.000	0.000	0.000
545	A	547	TYR	0	0.007	-0.014	118.688	-0.015	-0.015	0.000	0.000	0.000	0.000
546	A	548	ASN	0	0.019	0.011	121.134	-0.041	-0.041	0.000	0.000	0.000	0.000
547	A	549	GLN	0	-0.035	-0.017	120.780	-0.022	-0.022	0.000	0.000	0.000	0.000
548	A	550	THR	0	-0.082	-0.072	120.411	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	551	LEU	0	0.008	0.010	116.553	-0.018	-0.018	0.000	0.000	0.000	0.000
550	A	552	GLN	0	0.034	0.011	116.148	-0.036	-0.036	0.000	0.000	0.000	0.000
551	A	553	TRP	0	-0.040	-0.013	116.218	-0.017	-0.017	0.000	0.000	0.000	0.000
552	A	554	LEU	0	-0.003	0.004	112.761	-0.015	-0.015	0.000	0.000	0.000	0.000
553	A	555	ALA	0	0.003	0.011	111.958	-0.029	-0.029	0.000	0.000	0.000	0.000
554	A	556	SER	0	-0.079	-0.048	112.019	-0.020	-0.020	0.000	0.000	0.000	0.000
555	A	557	GLY	0	-0.002	-0.001	110.803	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.042	-0.017	107.192	-0.025	-0.025	0.000	0.000	0.000	0.000
557	A	559	SER	0	-0.050	-0.061	103.462	0.017	0.017	0.000	0.000	0.000	0.000
558	A	560	ASP	-1	-0.798	-0.875	104.748	-3.018	-3.018	0.000	0.000	0.000	0.000
559	A	561	SER	0	0.048	0.022	106.735	0.001	0.001	0.000	0.000	0.000	0.000
560	A	562	THR	0	-0.028	-0.033	108.486	0.020	0.020	0.000	0.000	0.000	0.000
561	A	563	LYS	1	0.858	0.926	103.077	3.079	3.079	0.000	0.000	0.000	0.000
562	A	564	ALA	0	-0.041	-0.022	108.074	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	565	ILE	0	-0.031	-0.031	110.268	0.014	0.014	0.000	0.000	0.000	0.000
564	A	566	ASP	-1	-0.878	-0.934	110.383	-2.857	-2.857	0.000	0.000	0.000	0.000
565	A	567	ALA	0	-0.028	-0.008	108.647	0.003	0.003	0.000	0.000	0.000	0.000
566	A	568	LEU	0	0.016	0.004	110.463	0.006	0.006	0.000	0.000	0.000	0.000
567	A	569	GLU	-1	-0.690	-0.800	113.400	-2.675	-2.675	0.000	0.000	0.000	0.000
568	A	570	THR	0	-0.032	-0.023	111.153	0.006	0.006	0.000	0.000	0.000	0.000
569	A	571	ILE	0	0.002	0.009	109.998	0.000	0.000	0.000	0.000	0.000	0.000
570	A	572	LYS	1	0.790	0.883	113.743	2.671	2.671	0.000	0.000	0.000	0.000
571	A	573	GLN	0	-0.082	-0.047	114.522	0.006	0.006	0.000	0.000	0.000	0.000
572	A	574	PHE	0	-0.084	-0.041	109.267	0.000	0.000	0.000	0.000	0.000	0.000
573	A	575	ASN	0	-0.018	-0.020	114.966	0.019	0.019	0.000	0.000	0.000	0.000
574	A	576	ASP	-1	-0.773	-0.884	112.872	-2.817	-2.817	0.000	0.000	0.000	0.000
575	A	577	GLU	-1	-0.892	-0.947	115.866	-2.673	-2.673	0.000	0.000	0.000	0.000
576	A	578	ARG	1	0.817	0.894	108.838	2.884	2.884	0.000	0.000	0.000	0.000
577	A	579	ILE	0	0.018	-0.003	109.314	-0.007	-0.007	0.000	0.000	0.000	0.000
578	A	580	PHE	0	0.017	0.010	112.232	-0.009	-0.009	0.000	0.000	0.000	0.000
579	A	581	TYR	0	0.009	0.004	113.589	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	582	LEU	0	-0.017	-0.012	108.338	0.000	0.000	0.000	0.000	0.000	0.000
581	A	583	LEU	0	0.031	0.022	110.658	-0.004	-0.004	0.000	0.000	0.000	0.000
582	A	584	ASN	0	-0.017	-0.028	112.482	0.005	0.005	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.011	0.009	112.974	0.009	0.009	0.000	0.000	0.000	0.000
584	A	586	CYS	0	-0.108	-0.054	109.589	-0.015	-0.015	0.000	0.000	0.000	0.000
585	A	587	VAL	0	0.000	-0.014	111.748	-0.008	-0.008	0.000	0.000	0.000	0.000
586	A	588	THR	0	-0.022	0.017	114.288	0.012	0.012	0.000	0.000	0.000	0.000
587	A	589	ASN	0	-0.066	-0.040	115.147	0.002	0.002	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.866	-0.940	115.326	-2.697	-2.697	0.000	0.000	0.000	0.000
589	A	591	ILE	0	-0.001	0.014	111.367	0.007	0.007	0.000	0.000	0.000	0.000
590	A	592	PRO	0	-0.001	0.004	110.508	-0.022	-0.022	0.000	0.000	0.000	0.000
591	A	593	PHE	0	0.035	0.002	102.378	-0.007	-0.007	0.000	0.000	0.000	0.000
592	A	594	LEU	0	0.015	0.005	103.074	-0.014	-0.014	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.019	0.004	105.563	-0.025	-0.025	0.000	0.000	0.000	0.000
594	A	596	PHE	0	0.055	0.036	104.858	-0.006	-0.006	0.000	0.000	0.000	0.000
595	A	597	LYS	1	0.904	0.943	97.649	3.199	3.199	0.000	0.000	0.000	0.000
596	A	598	ASN	0	-0.006	-0.007	103.746	-0.044	-0.044	0.000	0.000	0.000	0.000
597	A	599	CYS	0	-0.040	-0.017	105.085	0.003	0.003	0.000	0.000	0.000	0.000
598	A	600	TYR	0	0.057	0.020	101.070	0.007	0.007	0.000	0.000	0.000	0.000
599	A	601	ASN	0	0.004	-0.003	98.387	-0.022	-0.022	0.000	0.000	0.000	0.000
600	A	602	GLU	-1	-0.767	-0.846	102.113	-2.977	-2.977	0.000	0.000	0.000	0.000
601	A	603	LEU	0	-0.006	0.002	104.094	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	604	VAL	0	0.007	-0.007	100.661	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	605	SER	0	-0.081	-0.036	100.017	-0.016	-0.016	0.000	0.000	0.000	0.000
604	A	606	LYS	1	0.864	0.921	101.173	2.958	2.958	0.000	0.000	0.000	0.000
605	A	607	LEU	0	-0.024	0.004	103.937	0.007	0.007	0.000	0.000	0.000	0.000
606	A	608	GLN	0	-0.063	-0.040	97.394	-0.037	-0.037	0.000	0.000	0.000	0.000
607	A	609	THR	0	-0.051	-0.024	97.033	-0.004	-0.004	0.000	0.000	0.000	0.000
608	A	610	PRO	0	0.025	0.030	100.379	0.005	0.005	0.000	0.000	0.000	0.000
609	A	623	SER	0	0.053	0.017	108.535	0.008	0.008	0.000	0.000	0.000	0.000
610	A	624	ILE	0	-0.031	-0.019	102.358	-0.030	-0.030	0.000	0.000	0.000	0.000
611	A	625	MET	0	-0.013	-0.011	97.103	0.001	0.001	0.000	0.000	0.000	0.000
612	A	626	PRO	0	0.111	0.044	102.750	0.002	0.002	0.000	0.000	0.000	0.000
613	A	627	ARG	1	0.913	0.960	96.192	3.267	3.267	0.000	0.000	0.000	0.000
614	A	628	ASP	-1	-0.829	-0.903	100.702	-3.183	-3.183	0.000	0.000	0.000	0.000
615	A	629	ILE	0	0.139	0.069	102.599	0.001	0.001	0.000	0.000	0.000	0.000
616	A	630	ALA	0	-0.001	0.000	101.195	0.018	0.018	0.000	0.000	0.000	0.000
617	A	631	LYS	1	0.842	0.910	98.459	3.219	3.219	0.000	0.000	0.000	0.000
618	A	632	VAL	0	0.000	0.006	101.553	0.002	0.002	0.000	0.000	0.000	0.000
619	A	633	ILE	0	0.018	-0.006	105.091	0.018	0.018	0.000	0.000	0.000	0.000
620	A	634	GLN	0	0.030	0.026	98.760	0.010	0.010	0.000	0.000	0.000	0.000
621	A	635	ILE	0	0.014	0.008	101.363	0.012	0.012	0.000	0.000	0.000	0.000
622	A	636	LEU	0	-0.028	-0.010	104.004	0.021	0.021	0.000	0.000	0.000	0.000
623	A	637	LEU	0	-0.012	-0.024	106.407	0.030	0.030	0.000	0.000	0.000	0.000
624	A	638	PHE	0	-0.042	-0.008	99.689	0.020	0.020	0.000	0.000	0.000	0.000
625	A	639	ARG	1	0.754	0.865	105.413	2.995	2.995	0.000	0.000	0.000	0.000
626	A	640	ALA	0	-0.052	-0.033	108.624	0.028	0.028	0.000	0.000	0.000	0.000
627	A	641	SER	0	0.004	0.015	108.209	0.019	0.019	0.000	0.000	0.000	0.000
628	A	642	PRO	0	-0.012	0.016	109.796	-0.013	-0.013	0.000	0.000	0.000	0.000
629	A	643	ILE	0	0.001	-0.005	103.990	-0.010	-0.010	0.000	0.000	0.000	0.000
630	A	644	ILE	0	-0.014	-0.016	105.211	-0.011	-0.011	0.000	0.000	0.000	0.000
631	A	645	TYR	0	-0.075	-0.056	107.620	-0.004	-0.004	0.000	0.000	0.000	0.000
632	A	646	ASN	0	0.060	0.012	109.613	0.030	0.030	0.000	0.000	0.000	0.000
633	A	647	VAL	0	0.030	0.010	108.773	0.008	0.008	0.000	0.000	0.000	0.000
634	A	648	SER	0	0.044	0.025	106.144	-0.008	-0.008	0.000	0.000	0.000	0.000
635	A	649	ASN	0	0.010	0.013	108.653	-0.026	-0.026	0.000	0.000	0.000	0.000
636	A	650	ILE	0	0.019	-0.003	111.180	0.010	0.010	0.000	0.000	0.000	0.000
637	A	651	SER	0	-0.057	-0.042	105.751	0.002	0.002	0.000	0.000	0.000	0.000
638	A	652	VAL	0	-0.041	-0.026	107.651	-0.009	-0.009	0.000	0.000	0.000	0.000
639	A	653	LEU	0	-0.050	-0.026	109.448	0.014	0.014	0.000	0.000	0.000	0.000
640	A	654	LEU	0	-0.034	0.002	108.956	0.019	0.019	0.000	0.000	0.000	0.000
641	A	655	ASN	0	-0.009	-0.015	109.419	-0.033	-0.033	0.000	0.000	0.000	0.000
642	A	656	LEU	0	-0.015	0.001	102.285	0.001	0.001	0.000	0.000	0.000	0.000
643	A	657	SER	0	-0.004	-0.022	105.112	-0.025	-0.025	0.000	0.000	0.000	0.000
644	A	658	ASN	0	-0.033	0.000	106.958	0.030	0.030	0.000	0.000	0.000	0.000
645	A	659	ASN	0	0.040	0.010	108.047	0.038	0.038	0.000	0.000	0.000	0.000
646	A	660	SER	0	-0.057	-0.016	103.953	-0.040	-0.040	0.000	0.000	0.000	0.000
647	A	661	ASP	-1	-0.772	-0.884	102.187	-3.060	-3.060	0.000	0.000	0.000	0.000
648	A	662	ALA	0	0.044	0.010	104.154	0.017	0.017	0.000	0.000	0.000	0.000
649	A	663	LYS	1	0.900	0.956	99.526	3.153	3.153	0.000	0.000	0.000	0.000
650	A	664	GLN	0	0.052	0.028	102.747	0.023	0.023	0.000	0.000	0.000	0.000
651	A	665	LEU	0	-0.005	-0.001	105.134	0.016	0.016	0.000	0.000	0.000	0.000
652	A	666	ASP	-1	-0.841	-0.921	107.200	-2.890	-2.890	0.000	0.000	0.000	0.000
653	A	667	LEU	0	0.057	0.038	103.679	0.022	0.022	0.000	0.000	0.000	0.000
654	A	668	LYS	1	0.908	0.961	107.040	2.937	2.937	0.000	0.000	0.000	0.000
655	A	669	ARG	1	0.832	0.908	109.912	2.831	2.831	0.000	0.000	0.000	0.000
656	A	670	ARG	1	0.864	0.939	109.229	2.881	2.881	0.000	0.000	0.000	0.000
657	A	671	ILE	0	0.017	0.020	106.762	0.012	0.012	0.000	0.000	0.000	0.000
658	A	672	LEU	0	0.029	0.009	111.328	0.021	0.021	0.000	0.000	0.000	0.000
659	A	673	ASP	-1	-0.875	-0.929	114.283	-2.660	-2.660	0.000	0.000	0.000	0.000
660	A	674	ASP	-1	-0.820	-0.879	113.855	-2.741	-2.741	0.000	0.000	0.000	0.000
661	A	675	ILE	0	-0.016	0.002	111.529	0.019	0.019	0.000	0.000	0.000	0.000
662	A	676	SER	0	-0.120	-0.061	115.901	0.026	0.026	0.000	0.000	0.000	0.000
663	A	677	LYS	1	0.803	0.874	118.682	2.688	2.688	0.000	0.000	0.000	0.000
664	A	678	VAL	0	-0.037	-0.006	115.807	0.020	0.020	0.000	0.000	0.000	0.000
665	A	679	ASN	0	0.020	-0.019	119.043	0.036	0.036	0.000	0.000	0.000	0.000
666	A	680	PRO	0	-0.007	0.010	119.814	-0.011	-0.011	0.000	0.000	0.000	0.000
667	A	681	THR	0	-0.033	-0.022	121.253	0.010	0.010	0.000	0.000	0.000	0.000
668	A	682	LEU	0	0.063	0.048	115.935	0.009	0.009	0.000	0.000	0.000	0.000
669	A	683	PHE	0	-0.007	0.006	116.855	0.003	0.003	0.000	0.000	0.000	0.000
670	A	684	LYS	1	0.920	0.955	119.581	2.518	2.518	0.000	0.000	0.000	0.000
671	A	685	ASP	-1	-0.795	-0.885	121.728	-2.541	-2.541	0.000	0.000	0.000	0.000
672	A	686	GLN	0	0.015	0.011	116.030	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	687	ILE	0	0.055	0.037	119.317	0.001	0.001	0.000	0.000	0.000	0.000
674	A	688	ARG	1	0.850	0.917	120.874	2.519	2.519	0.000	0.000	0.000	0.000
675	A	689	THR	0	-0.064	-0.053	119.475	0.003	0.003	0.000	0.000	0.000	0.000
676	A	690	LEU	0	-0.030	-0.010	116.065	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	691	LYS	1	0.901	0.966	120.195	2.526	2.526	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)