FMO DATABASE

FMODB ID: 3QL3L

Calculation Name: 2J04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J04

Chain ID: A

ChEMBL ID:

UniProt ID: Q06339

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	587
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13195153.952635
FMO2-HF: Nuclear repulsion	12957614.814996
FMO2-HF: Total energy	-237539.137639
FMO2-MP2: Total energy	-238230.094914

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-62.533	-59.443	9.319	-5.66	-6.746	-0.053

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.952 / q_NPA : 0.988

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	4	LEU	0	0.034	0.031	3.870	0.292	2.691	-0.013	-1.328	-1.058	0.004
4	A	5	LYS	1	0.847	0.926	6.509	18.857	18.857	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.730	-0.830	8.793	-25.569	-25.569	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.009	0.022	11.993	0.871	0.871	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.002	-0.010	15.191	0.077	0.077	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.003	0.000	18.243	0.372	0.372	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.810	-0.909	21.557	-11.537	-11.537	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.769	0.877	24.228	10.983	10.983	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.842	0.934	25.912	11.154	11.154	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.845	-0.925	27.473	-9.788	-9.788	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.029	-0.032	23.426	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.748	-0.833	29.034	-8.886	-8.886	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.821	-0.886	29.383	-10.468	-10.468	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.009	-0.025	24.396	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.801	0.902	25.541	10.130	10.130	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.011	-0.003	22.298	-0.445	-0.445	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.015	0.010	24.061	0.686	0.686	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.007	-0.008	18.103	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.007	0.007	22.450	0.112	0.112	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.016	-0.016	14.138	-0.649	-0.649	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.020	0.017	21.613	0.171	0.171	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.923	0.947	22.487	9.934	9.934	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.747	-0.855	22.936	-12.159	-12.159	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.016	-0.011	19.806	-0.245	-0.245	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.056	-0.047	19.957	-0.495	-0.495	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.056	-0.009	17.537	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.043	0.008	21.875	0.507	0.507	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.004	-0.009	21.233	-0.463	-0.463	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.005	0.003	25.267	0.277	0.277	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.058	-0.045	26.216	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.008	0.019	28.741	0.282	0.282	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.013	-0.009	32.017	-0.162	-0.162	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.848	-0.940	32.788	-8.705	-8.705	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.010	0.020	28.836	-0.343	-0.343	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.032	-0.027	26.062	0.167	0.167	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.024	-0.009	25.317	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.011	-0.001	21.135	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.034	0.003	21.565	-0.192	-0.192	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.018	0.036	19.767	-0.470	-0.470	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.797	0.871	18.961	12.168	12.168	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.002	-0.014	17.319	-0.500	-0.500	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.009	-0.002	15.919	0.581	0.581	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.831	0.903	15.841	12.513	12.513	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.869	-0.934	11.752	-17.791	-17.791	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.048	-0.021	10.144	0.634	0.634	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.041	0.040	9.612	-1.541	-1.541	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.023	-0.037	4.267	-0.549	-0.460	-0.001	-0.009	-0.078	0.000
50	A	51	ASN	0	0.017	0.012	7.403	-1.536	-1.536	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.036	-0.009	10.580	1.629	1.629	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.966	0.977	12.000	14.817	14.817	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.059	-0.033	13.961	0.867	0.867	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.008	0.009	11.342	0.299	0.299	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.007	-0.004	13.739	0.389	0.389	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.027	-0.001	18.336	-0.509	-0.509	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.020	-0.010	19.956	0.228	0.228	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.797	0.893	22.645	10.066	10.066	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.751	-0.861	26.501	-10.305	-10.305	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.034	-0.032	29.342	0.011	0.011	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.021	0.022	31.311	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.017	-0.015	34.283	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.958	-0.967	37.172	-7.208	-7.208	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.026	-0.031	34.848	0.016	0.016	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.884	-0.937	40.998	-6.723	-6.723	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.013	-0.014	43.783	-0.173	-0.173	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.773	0.872	44.011	7.168	7.168	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.015	-0.015	46.138	0.133	0.133	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.881	-0.931	48.796	-6.399	-6.399	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.066	-0.031	50.347	0.086	0.086	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.825	-0.908	52.150	-5.932	-5.932	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.021	-0.013	52.511	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.004	0.009	50.390	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.022	0.003	51.895	0.108	0.108	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.025	-0.014	50.346	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.001	-0.011	44.346	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.011	0.018	48.078	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.028	-0.032	42.657	0.045	0.045	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.028	-0.008	45.013	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.040	0.009	45.441	-0.239	-0.239	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.074	-0.035	46.024	0.108	0.108	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.044	-0.027	41.069	0.146	0.146	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.057	0.033	44.142	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.008	0.009	41.593	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.013	0.003	41.266	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.066	-0.054	35.521	0.059	0.059	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.006	0.007	32.672	0.082	0.082	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.818	0.915	33.172	8.427	8.427	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.023	-0.027	29.749	-0.378	-0.378	0.000	0.000	0.000	0.000
90	A	91	CYS	0	0.023	0.005	28.523	0.387	0.387	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.795	0.896	28.301	10.129	10.129	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.026	0.016	25.754	0.371	0.371	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.019	-0.013	29.026	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.027	-0.017	27.931	-0.373	-0.373	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.041	-0.006	28.745	-0.249	-0.249	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.824	-0.867	31.262	-8.876	-8.876	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.938	-0.954	30.451	-9.933	-9.933	0.000	0.000	0.000	0.000
98	A	99	TRP	0	0.042	0.004	31.107	0.345	0.345	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.058	-0.005	30.313	-0.363	-0.363	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.030	0.032	32.299	0.344	0.344	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.004	-0.011	32.514	-0.397	-0.397	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.010	0.023	34.297	0.253	0.253	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.042	0.003	35.573	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.015	-0.003	38.156	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.011	0.001	39.155	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.034	0.027	40.929	0.169	0.169	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.016	0.000	41.440	0.201	0.201	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.006	0.002	37.195	-0.210	-0.210	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.020	-0.017	38.301	0.191	0.191	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.002	-0.006	36.703	-0.315	-0.315	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.047	0.003	35.120	0.219	0.219	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.828	0.889	32.844	8.664	8.664	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.846	-0.912	32.519	-8.670	-8.670	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.018	-0.006	33.608	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.938	0.979	35.479	7.525	7.525	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.020	0.019	38.349	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.077	-0.033	38.113	0.137	0.137	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.028	-0.026	41.630	0.212	0.212	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.066	0.036	41.667	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.019	0.015	39.755	0.176	0.176	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.743	-0.855	43.881	-6.552	-6.552	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.038	-0.042	47.290	0.020	0.020	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.784	0.877	49.275	6.511	6.511	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.088	0.046	52.288	0.129	0.129	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.062	-0.028	52.342	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.028	0.021	49.586	0.061	0.061	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.004	-0.024	49.065	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.010	-0.043	47.660	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.741	0.858	47.152	6.198	6.198	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.031	0.013	44.705	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.052	-0.059	40.654	0.028	0.028	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.010	-0.027	38.832	-0.245	-0.245	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.088	-0.029	35.020	-0.268	-0.268	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.015	-0.018	32.688	0.278	0.278	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.821	-0.891	30.613	-10.750	-10.750	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.001	-0.015	31.105	0.428	0.428	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.001	-0.006	33.417	-0.360	-0.360	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.059	-0.026	30.903	-0.179	-0.179	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.055	-0.018	32.077	-0.232	-0.232	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.891	-0.945	34.836	-8.039	-8.039	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.016	-0.042	36.590	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.040	-0.009	37.415	0.179	0.179	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.022	-0.008	35.566	-0.288	-0.288	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.011	0.003	37.400	0.266	0.266	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.001	-0.002	37.749	-0.253	-0.253	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.040	0.010	39.598	0.132	0.132	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.032	-0.010	40.935	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.733	-0.853	43.833	-7.070	-7.070	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.771	-0.852	45.860	-6.311	-6.311	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.022	0.033	44.197	0.053	0.053	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.855	-0.936	45.171	-6.532	-6.532	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.013	0.013	39.916	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.006	-0.010	42.738	0.365	0.365	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.020	0.014	40.520	-0.234	-0.234	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.019	0.003	41.827	0.225	0.225	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.022	-0.019	41.570	-0.277	-0.277	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.006	0.010	38.762	0.104	0.104	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.928	0.969	43.263	6.981	6.981	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.834	0.892	45.429	6.238	6.238	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.040	-0.011	45.944	0.111	0.111	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.001	-0.010	47.654	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.946	-0.982	48.509	-6.087	-6.087	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.025	-0.022	44.141	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.012	0.009	43.388	-0.164	-0.164	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.017	-0.014	39.638	0.106	0.106	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.780	-0.856	42.688	-6.290	-6.290	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.047	-0.003	38.308	-0.167	-0.167	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.045	-0.010	44.651	0.134	0.134	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.010	-0.003	46.121	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.896	-0.902	44.552	-6.998	-6.998	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.000	-0.016	45.977	0.107	0.107	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.008	-0.005	46.340	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.017	0.003	44.817	0.128	0.128	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.811	0.907	45.993	6.322	6.322	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.033	-0.014	41.570	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.036	-0.017	45.775	0.054	0.054	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.872	-0.937	47.666	-6.264	-6.264	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.020	-0.021	51.411	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	180	GLY	0	-0.030	-0.004	53.913	0.056	0.056	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.063	-0.058	48.851	0.049	0.049	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.915	0.952	48.857	6.375	6.375	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.869	-0.905	44.227	-7.047	-7.047	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.043	0.030	41.286	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.006	0.010	38.393	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.026	-0.025	35.609	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	HIS	0	-0.039	-0.008	30.816	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.034	0.000	33.548	0.274	0.274	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.026	0.000	29.106	-0.332	-0.332	0.000	0.000	0.000	0.000
189	A	190	TRP	0	0.048	0.017	31.771	0.292	0.292	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.041	-0.017	27.039	-0.317	-0.317	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.769	-0.872	30.079	-10.321	-10.321	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.825	-0.896	33.243	-7.973	-7.973	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.023	-0.015	35.205	0.263	0.263	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.013	0.018	34.892	-0.291	-0.291	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.015	-0.028	33.856	0.198	0.198	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.019	0.015	35.218	-0.166	-0.166	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.008	-0.005	35.914	0.069	0.069	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.008	0.017	37.720	0.018	0.018	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.020	0.002	39.319	-0.159	-0.159	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.030	0.002	40.459	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.009	-0.020	37.149	-0.203	-0.203	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.016	0.012	38.571	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.019	-0.011	35.551	-0.102	-0.102	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.047	0.007	38.693	0.185	0.185	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.019	-0.008	37.793	-0.254	-0.254	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.031	0.001	39.259	0.236	0.236	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.002	0.012	39.387	-0.209	-0.209	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.067	-0.037	39.727	0.253	0.253	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.031	0.000	39.924	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.015	0.012	41.994	0.083	0.083	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.014	-0.003	45.078	0.193	0.193	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.017	-0.001	46.663	0.129	0.129	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.052	-0.016	47.813	0.204	0.204	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.012	-0.002	47.997	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.008	0.017	44.368	0.041	0.041	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.008	-0.005	46.443	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.000	0.008	43.934	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.877	0.946	42.220	7.416	7.416	0.000	0.000	0.000	0.000
219	A	220	MET	0	-0.003	0.011	42.126	-0.200	-0.200	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.044	-0.024	36.133	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.001	-0.007	35.152	-0.201	-0.201	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.039	0.013	39.793	0.040	0.040	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.040	0.032	41.077	-0.170	-0.170	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.011	-0.014	39.369	0.062	0.062	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.980	0.990	40.283	7.822	7.822	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.857	0.931	34.467	8.928	8.928	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.875	0.938	34.319	9.034	9.034	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.017	0.010	31.788	-0.281	-0.281	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.012	-0.006	27.219	0.290	0.290	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.784	-0.870	24.530	-12.697	-12.697	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.005	-0.006	28.178	0.186	0.186	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.810	0.882	23.138	12.895	12.895	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.012	0.004	27.659	0.276	0.276	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.014	-0.005	23.824	-0.380	-0.380	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.816	-0.885	25.828	-11.959	-11.959	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.003	-0.002	28.754	0.161	0.161	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.803	0.903	28.046	11.532	11.532	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.007	0.003	29.329	-0.347	-0.347	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.009	-0.002	24.982	-0.088	-0.088	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.019	0.012	28.399	0.067	0.067	0.000	0.000	0.000	0.000
241	A	242	THR	0	0.013	-0.005	24.865	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.024	0.004	28.333	0.568	0.568	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.048	0.010	29.280	-0.354	-0.354	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.028	-0.003	28.696	0.305	0.305	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.067	-0.032	29.455	0.173	0.173	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.037	0.026	24.846	-0.170	-0.170	0.000	0.000	0.000	0.000
247	A	248	HIS	0	-0.031	-0.046	28.112	0.346	0.346	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.780	0.892	28.866	10.016	10.016	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.008	-0.013	30.598	0.327	0.327	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.779	-0.873	31.876	-10.262	-10.262	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.005	-0.005	34.027	0.327	0.327	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.939	0.974	32.937	9.800	9.800	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.015	0.001	36.360	0.117	0.117	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.015	0.006	38.301	0.264	0.264	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.026	-0.011	36.169	0.094	0.094	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.004	-0.015	34.880	-0.199	-0.199	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.007	-0.003	31.445	0.103	0.103	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.014	-0.020	30.524	-0.187	-0.187	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.018	0.021	25.201	0.139	0.139	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.925	0.964	28.829	9.541	9.541	0.000	0.000	0.000	0.000
261	A	262	THR	0	0.083	0.027	23.473	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.041	-0.005	24.375	-0.529	-0.529	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.018	-0.022	23.727	0.312	0.312	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.026	-0.007	25.610	0.278	0.278	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.837	-0.927	23.279	-13.242	-13.242	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.051	-0.028	26.054	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.017	-0.015	20.199	-0.245	-0.245	0.000	0.000	0.000	0.000
268	A	269	HIS	0	0.055	0.045	20.927	-0.066	-0.066	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.004	-0.002	20.865	-0.639	-0.639	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.007	-0.006	16.934	0.316	0.316	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.022	0.023	19.134	-0.414	-0.414	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.022	0.004	14.909	-0.633	-0.633	0.000	0.000	0.000	0.000
273	A	274	ASN	0	0.070	0.016	18.458	0.501	0.501	0.000	0.000	0.000	0.000
274	A	275	HIS	1	0.777	0.881	17.569	16.839	16.839	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.840	-0.916	15.842	-19.811	-19.811	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.794	0.891	19.010	13.731	13.731	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.845	-0.908	20.987	-13.018	-13.018	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.018	-0.008	22.865	-0.065	-0.065	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.001	-0.005	18.124	-0.071	-0.071	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.036	-0.019	19.677	-0.126	-0.126	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.018	-0.006	13.177	-0.645	-0.645	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.015	0.020	17.579	0.719	0.719	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.022	-0.037	13.730	-1.195	-1.195	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.003	0.001	17.937	0.933	0.933	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.006	-0.022	18.061	-1.166	-1.166	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.883	0.949	19.132	13.975	13.975	0.000	0.000	0.000	0.000
287	A	288	THR	0	-0.021	-0.013	16.489	-0.730	-0.730	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.008	-0.005	13.335	0.680	0.680	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.027	-0.009	15.093	-0.698	-0.698	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.858	0.942	13.072	22.895	22.895	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.020	-0.018	17.159	0.463	0.463	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.033	0.034	19.685	-0.206	-0.206	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.041	-0.018	22.730	0.483	0.483	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.824	-0.896	26.098	-10.736	-10.736	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.876	-0.939	28.238	-9.593	-9.593	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.910	-0.935	28.843	-9.947	-9.947	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.059	-0.025	26.091	-0.413	-0.413	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.001	-0.020	23.006	-0.495	-0.495	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.010	0.000	19.660	-0.656	-0.656	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.014	-0.009	16.130	-0.266	-0.266	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.016	0.002	13.937	-0.519	-0.519	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.811	-0.945	10.085	-28.247	-28.247	0.000	0.000	0.000	0.000
303	A	304	ASN	0	0.053	0.046	10.119	-3.426	-3.426	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.002	0.008	7.824	0.431	0.431	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.015	0.014	7.180	-3.290	-3.290	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.054	0.035	8.400	-1.662	-1.662	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.020	-0.015	4.717	0.032	0.089	-0.001	-0.002	-0.054	0.000
308	A	309	TYR	0	-0.056	-0.040	2.101	-17.659	-16.736	2.672	-1.210	-2.385	-0.019
309	A	310	LEU	0	0.072	0.026	6.261	1.971	1.971	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.801	-0.878	9.951	-23.435	-23.435	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.936	0.982	5.104	40.551	40.551	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.810	0.891	7.769	32.830	32.830	0.000	0.000	0.000	0.000
313	A	314	PHE	0	0.048	0.018	10.596	1.610	1.610	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.863	0.914	11.268	24.807	24.807	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.919	0.962	10.734	25.016	25.016	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.032	0.011	13.134	1.263	1.263	0.000	0.000	0.000	0.000
317	A	318	SER	0	0.051	0.021	15.749	1.376	1.376	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.066	-0.042	16.394	0.713	0.713	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.035	-0.007	18.955	0.698	0.698	0.000	0.000	0.000	0.000
320	A	321	TRP	0	-0.043	-0.022	18.095	0.051	0.051	0.000	0.000	0.000	0.000
321	A	322	ASN	0	-0.071	-0.047	21.085	0.603	0.603	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.922	-0.942	19.453	-13.767	-13.767	0.000	0.000	0.000	0.000
323	A	324	PHE	0	0.107	0.059	21.530	0.793	0.793	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.093	-0.047	24.193	-0.520	-0.520	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.018	-0.013	25.824	0.367	0.367	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.052	-0.032	25.348	0.351	0.351	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.814	-0.885	25.193	-12.586	-12.586	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.024	-0.027	20.916	0.016	0.016	0.000	0.000	0.000	0.000
329	A	330	THR	0	-0.034	-0.024	20.779	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.003	0.024	14.977	-0.115	-0.115	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.002	0.013	18.735	0.657	0.657	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.003	-0.006	17.034	-0.733	-0.733	0.000	0.000	0.000	0.000
333	A	334	HIS	1	0.840	0.898	20.119	13.816	13.816	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.042	0.015	20.452	0.719	0.719	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.041	-0.016	16.673	-1.050	-1.050	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.012	0.006	17.635	1.207	1.207	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.018	0.000	16.331	-1.151	-1.151	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.052	0.023	15.546	0.206	0.206	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.008	0.013	17.709	0.026	0.026	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.800	-0.870	16.900	-16.930	-16.930	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.010	0.007	18.132	0.051	0.051	0.000	0.000	0.000	0.000
342	A	343	TYR	0	-0.026	-0.030	13.795	-0.419	-0.419	0.000	0.000	0.000	0.000
343	A	344	SER	0	0.048	0.031	11.517	-2.666	-2.666	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.032	-0.003	11.236	1.695	1.695	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.021	0.014	12.179	-1.568	-1.568	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.003	-0.014	12.268	0.913	0.913	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.013	0.012	15.242	-0.674	-0.674	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.063	-0.070	12.447	0.309	0.309	0.000	0.000	0.000	0.000
349	A	350	ASP	-1	-0.771	-0.873	17.687	-13.684	-13.684	0.000	0.000	0.000	0.000
350	A	351	MET	0	-0.067	-0.027	15.295	-1.258	-1.258	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.872	-0.918	20.108	-11.782	-11.782	0.000	0.000	0.000	0.000
352	A	353	ARG	1	0.840	0.884	23.101	12.082	12.082	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.064	-0.044	25.793	0.402	0.402	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.009	0.015	28.908	0.018	0.018	0.000	0.000	0.000	0.000
355	A	356	PHE	0	0.080	0.044	30.217	0.355	0.355	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.924	0.948	31.206	8.940	8.940	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.012	0.015	33.206	0.217	0.217	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.832	0.918	30.581	9.817	9.817	0.000	0.000	0.000	0.000
359	A	360	ILE	0	0.018	-0.014	33.269	0.222	0.222	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.080	0.046	32.694	-0.071	-0.071	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.020	0.008	31.058	-0.333	-0.333	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.896	-0.955	29.786	-10.443	-10.443	0.000	0.000	0.000	0.000
363	A	364	GLN	0	0.032	0.013	26.240	-0.134	-0.134	0.000	0.000	0.000	0.000
364	A	365	SER	0	-0.030	-0.005	22.752	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.027	0.023	20.411	-0.322	-0.322	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.045	-0.027	15.054	-0.479	-0.479	0.000	0.000	0.000	0.000
367	A	368	ILE	0	0.017	0.019	14.803	0.167	0.167	0.000	0.000	0.000	0.000
368	A	369	MET	0	-0.042	-0.006	9.303	-1.858	-1.858	0.000	0.000	0.000	0.000
369	A	370	PHE	0	0.028	-0.004	9.861	1.260	1.260	0.000	0.000	0.000	0.000
370	A	371	ALA	0	-0.010	-0.012	7.228	-3.495	-3.495	0.000	0.000	0.000	0.000
371	A	372	PRO	0	0.023	0.022	6.083	3.102	3.102	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.022	-0.020	8.632	-2.085	-2.085	0.000	0.000	0.000	0.000
373	A	374	TYR	0	-0.034	-0.011	10.788	0.977	0.977	0.000	0.000	0.000	0.000
374	A	375	HIS	0	0.044	0.020	7.695	-2.222	-2.222	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.050	-0.020	10.536	1.409	1.409	0.000	0.000	0.000	0.000
376	A	377	TRP	0	0.011	0.005	12.037	0.551	0.551	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.035	-0.033	14.859	0.776	0.776	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.030	0.025	18.222	-0.354	-0.354	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.021	0.001	20.311	0.681	0.681	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.775	-0.891	22.337	-10.181	-10.181	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.798	0.879	23.562	11.567	11.567	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.040	-0.013	20.799	-0.220	-0.220	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.010	-0.008	22.822	0.376	0.376	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.038	0.027	22.252	-0.200	-0.200	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.027	-0.006	19.005	-0.534	-0.534	0.000	0.000	0.000	0.000
386	A	387	ALA	0	0.024	0.033	17.457	-0.890	-0.890	0.000	0.000	0.000	0.000
387	A	388	TRP	0	-0.004	-0.007	16.580	-0.884	-0.884	0.000	0.000	0.000	0.000
388	A	389	TYR	0	-0.014	-0.025	14.342	-1.137	-1.137	0.000	0.000	0.000	0.000
389	A	390	GLN	0	-0.002	-0.005	13.172	-1.061	-1.061	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.010	-0.028	11.729	-1.903	-1.903	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.052	-0.025	10.876	-1.530	-1.530	0.000	0.000	0.000	0.000
392	A	393	GLN	0	0.028	0.011	8.969	-2.354	-2.354	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.029	-0.008	7.076	-2.897	-2.897	0.000	0.000	0.000	0.000
394	A	395	TYR	0	-0.082	-0.069	6.516	-4.576	-4.576	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.079	-0.040	1.942	-11.009	-11.437	6.663	-3.110	-3.124	-0.038
396	A	397	GLN	0	0.065	0.029	5.390	-0.055	-0.005	-0.001	-0.001	-0.047	0.000
397	A	398	SER	0	-0.019	-0.001	7.938	1.851	1.851	0.000	0.000	0.000	0.000
398	A	399	LEU	0	0.003	-0.003	10.244	0.330	0.330	0.000	0.000	0.000	0.000
399	A	400	PRO	0	-0.037	0.007	13.964	-0.629	-0.629	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.885	0.919	16.074	16.923	16.923	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.007	0.008	18.134	0.385	0.385	0.000	0.000	0.000	0.000
402	A	403	PRO	0	0.032	0.021	21.592	-0.142	-0.142	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.826	-0.915	24.996	-10.239	-10.239	0.000	0.000	0.000	0.000
404	A	405	ASN	0	-0.048	-0.039	26.422	0.480	0.480	0.000	0.000	0.000	0.000
405	A	406	PHE	0	0.018	0.031	23.922	0.345	0.345	0.000	0.000	0.000	0.000
406	A	407	SER	0	0.011	-0.013	26.132	-0.201	-0.201	0.000	0.000	0.000	0.000
407	A	408	MET	0	0.002	0.010	24.145	0.088	0.088	0.000	0.000	0.000	0.000
408	A	409	ASN	0	-0.012	0.002	26.751	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	410	LYS	1	0.849	0.929	30.138	9.513	9.513	0.000	0.000	0.000	0.000
410	A	411	LYS	1	0.871	0.938	31.883	7.446	7.446	0.000	0.000	0.000	0.000
411	A	412	LEU	0	0.052	0.019	31.198	-0.135	-0.135	0.000	0.000	0.000	0.000
412	A	413	LEU	0	0.014	0.016	33.708	0.243	0.243	0.000	0.000	0.000	0.000
413	A	414	ASN	0	-0.030	-0.012	34.198	0.040	0.040	0.000	0.000	0.000	0.000
414	A	415	GLY	0	-0.027	-0.027	35.610	0.152	0.152	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.064	-0.011	38.434	0.350	0.350	0.000	0.000	0.000	0.000
416	A	417	TYR	0	-0.004	-0.035	36.806	-0.115	-0.115	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.031	0.033	40.224	0.180	0.180	0.000	0.000	0.000	0.000
418	A	419	ILE	0	-0.025	-0.040	43.164	0.038	0.038	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.023	-0.002	45.379	0.073	0.073	0.000	0.000	0.000	0.000
420	A	421	LEU	0	-0.022	0.007	42.404	0.089	0.089	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.754	-0.833	45.656	-6.607	-6.607	0.000	0.000	0.000	0.000
422	A	423	PHE	0	0.034	0.005	42.042	-0.158	-0.158	0.000	0.000	0.000	0.000
423	A	424	GLN	0	0.026	0.012	40.643	-0.313	-0.313	0.000	0.000	0.000	0.000
424	A	425	SER	0	-0.032	-0.061	40.851	-0.264	-0.264	0.000	0.000	0.000	0.000
425	A	426	TYR	0	-0.076	-0.051	40.479	-0.223	-0.223	0.000	0.000	0.000	0.000
426	A	427	LEU	0	0.019	0.011	37.973	-0.242	-0.242	0.000	0.000	0.000	0.000
427	A	428	ASN	0	-0.006	-0.001	36.413	-0.420	-0.420	0.000	0.000	0.000	0.000
428	A	429	ALA	0	-0.002	0.004	35.665	-0.255	-0.255	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.024	-0.010	35.040	-0.251	-0.251	0.000	0.000	0.000	0.000
430	A	431	MET	0	-0.023	-0.001	30.209	-0.263	-0.263	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.887	0.944	30.933	9.096	9.096	0.000	0.000	0.000	0.000
432	A	433	SER	0	-0.047	-0.026	31.221	-0.272	-0.272	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.852	-0.917	26.238	-11.298	-11.298	0.000	0.000	0.000	0.000
434	A	435	GLU	-1	-0.827	-0.937	26.930	-9.638	-9.638	0.000	0.000	0.000	0.000
435	A	436	MET	0	0.025	0.026	27.336	-0.176	-0.176	0.000	0.000	0.000	0.000
436	A	437	ARG	1	0.847	0.909	24.770	10.516	10.516	0.000	0.000	0.000	0.000
437	A	438	ILE	0	-0.021	-0.008	22.067	-0.473	-0.473	0.000	0.000	0.000	0.000
438	A	439	ILE	0	-0.015	-0.005	22.711	-0.358	-0.358	0.000	0.000	0.000	0.000
439	A	440	MET	0	-0.038	-0.003	23.976	-0.112	-0.112	0.000	0.000	0.000	0.000
440	A	441	PHE	0	0.029	0.000	15.017	-0.319	-0.319	0.000	0.000	0.000	0.000
441	A	442	LEU	0	0.018	0.006	18.649	-0.345	-0.345	0.000	0.000	0.000	0.000
442	A	443	ASN	0	0.002	-0.016	20.259	-0.103	-0.103	0.000	0.000	0.000	0.000
443	A	444	MET	0	-0.065	-0.015	17.951	0.044	0.044	0.000	0.000	0.000	0.000
444	A	445	THR	0	-0.030	0.004	15.075	-0.402	-0.402	0.000	0.000	0.000	0.000
445	A	446	ILE	0	-0.015	-0.004	17.345	-0.106	-0.106	0.000	0.000	0.000	0.000
446	A	447	ASP	-1	-0.850	-0.917	20.317	-12.245	-12.245	0.000	0.000	0.000	0.000
447	A	448	LYS	1	0.788	0.873	22.395	9.030	9.030	0.000	0.000	0.000	0.000
448	A	449	PRO	0	-0.033	-0.006	23.532	0.125	0.125	0.000	0.000	0.000	0.000
449	A	450	SER	0	-0.040	-0.011	25.729	0.447	0.447	0.000	0.000	0.000	0.000
450	A	451	ILE	0	0.085	0.036	28.140	-0.238	-0.238	0.000	0.000	0.000	0.000
451	A	452	LEU	0	0.031	0.022	30.898	0.207	0.207	0.000	0.000	0.000	0.000
452	A	453	SER	0	0.010	-0.012	31.652	0.245	0.245	0.000	0.000	0.000	0.000
453	A	454	PHE	0	0.021	0.008	32.644	0.103	0.103	0.000	0.000	0.000	0.000
454	A	455	LEU	0	0.027	0.000	34.397	0.206	0.206	0.000	0.000	0.000	0.000
455	A	456	GLU	-1	-0.745	-0.847	36.640	-7.295	-7.295	0.000	0.000	0.000	0.000
456	A	457	ALA	0	0.011	0.023	37.206	0.193	0.193	0.000	0.000	0.000	0.000
457	A	458	LEU	0	0.006	0.012	37.369	0.186	0.186	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.029	-0.033	40.401	0.198	0.198	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.783	-0.876	41.701	-6.600	-6.600	0.000	0.000	0.000	0.000
460	A	461	TYR	0	-0.076	-0.053	43.153	0.169	0.169	0.000	0.000	0.000	0.000
461	A	462	ALA	0	0.020	0.005	44.658	0.153	0.153	0.000	0.000	0.000	0.000
462	A	463	ILE	0	-0.045	-0.018	46.584	0.174	0.174	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.026	-0.011	47.937	0.214	0.214	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.839	0.917	48.524	5.963	5.963	0.000	0.000	0.000	0.000
465	A	466	LYS	1	0.984	0.992	51.142	5.541	5.541	0.000	0.000	0.000	0.000
466	A	467	SER	0	-0.035	-0.024	52.602	0.037	0.037	0.000	0.000	0.000	0.000
467	A	468	GLU	-1	-0.838	-0.906	52.724	-5.607	-5.607	0.000	0.000	0.000	0.000
468	A	469	LEU	0	-0.054	0.001	48.487	-0.058	-0.058	0.000	0.000	0.000	0.000
469	A	470	THR	0	-0.008	-0.015	52.242	0.031	0.031	0.000	0.000	0.000	0.000
470	A	471	ASN	0	0.038	0.025	51.115	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	472	SER	0	0.037	-0.002	51.633	-0.075	-0.075	0.000	0.000	0.000	0.000
472	A	473	PHE	0	0.038	0.019	47.330	-0.083	-0.083	0.000	0.000	0.000	0.000
473	A	474	ASP	-1	-0.787	-0.895	47.155	-6.234	-6.234	0.000	0.000	0.000	0.000
474	A	475	LEU	0	-0.025	-0.012	47.483	-0.095	-0.095	0.000	0.000	0.000	0.000
475	A	476	ALA	0	0.029	0.018	46.975	-0.070	-0.070	0.000	0.000	0.000	0.000
476	A	477	CYS	0	-0.060	-0.001	42.019	-0.155	-0.155	0.000	0.000	0.000	0.000
477	A	478	VAL	0	0.021	-0.007	43.422	-0.122	-0.122	0.000	0.000	0.000	0.000
478	A	479	LEU	0	-0.019	0.000	44.852	-0.060	-0.060	0.000	0.000	0.000	0.000
479	A	480	SER	0	0.025	0.008	41.477	-0.052	-0.052	0.000	0.000	0.000	0.000
480	A	481	ILE	0	-0.034	-0.016	39.620	-0.135	-0.135	0.000	0.000	0.000	0.000
481	A	482	ALA	0	-0.010	-0.001	40.777	-0.111	-0.111	0.000	0.000	0.000	0.000
482	A	483	ALA	0	0.016	0.019	42.628	-0.026	-0.026	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.035	-0.016	36.041	-0.094	-0.094	0.000	0.000	0.000	0.000
484	A	485	LEU	0	-0.090	-0.042	37.404	-0.153	-0.153	0.000	0.000	0.000	0.000
485	A	486	LYS	1	0.872	0.940	39.280	7.104	7.104	0.000	0.000	0.000	0.000
486	A	487	ARG	1	0.766	0.866	41.344	6.869	6.869	0.000	0.000	0.000	0.000
487	A	488	GLU	-1	-0.863	-0.951	44.393	-6.192	-6.192	0.000	0.000	0.000	0.000
488	A	489	ALA	0	0.019	0.035	47.601	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	490	PRO	0	-0.039	-0.010	48.640	0.123	0.123	0.000	0.000	0.000	0.000
490	A	491	ILE	0	0.018	0.001	51.736	-0.022	-0.022	0.000	0.000	0.000	0.000
491	A	492	TYR	0	-0.012	-0.013	51.105	0.037	0.037	0.000	0.000	0.000	0.000
492	A	493	ASN	0	-0.039	-0.044	55.739	0.099	0.099	0.000	0.000	0.000	0.000
493	A	494	GLY	0	0.041	0.031	56.623	0.067	0.067	0.000	0.000	0.000	0.000
494	A	495	THR	0	-0.026	-0.006	54.292	-0.055	-0.055	0.000	0.000	0.000	0.000
495	A	496	LEU	0	-0.007	0.006	48.515	0.018	0.018	0.000	0.000	0.000	0.000
496	A	497	LEU	0	-0.051	-0.025	52.737	0.020	0.020	0.000	0.000	0.000	0.000
497	A	498	MET	0	-0.025	0.002	44.512	-0.040	-0.040	0.000	0.000	0.000	0.000
498	A	499	LYS	1	0.848	0.899	50.056	5.366	5.366	0.000	0.000	0.000	0.000
499	A	500	ASN	0	0.022	0.011	47.174	-0.050	-0.050	0.000	0.000	0.000	0.000
500	A	501	SER	0	0.012	-0.010	48.653	0.083	0.083	0.000	0.000	0.000	0.000
501	A	502	PHE	0	-0.068	-0.029	47.620	0.084	0.084	0.000	0.000	0.000	0.000
502	A	503	LEU	0	-0.003	0.013	49.826	0.096	0.096	0.000	0.000	0.000	0.000
503	A	504	GLU	-1	-0.806	-0.904	51.822	-5.301	-5.301	0.000	0.000	0.000	0.000
504	A	505	GLU	-1	-0.728	-0.791	49.551	-5.737	-5.737	0.000	0.000	0.000	0.000
505	A	506	THR	0	-0.005	-0.004	51.928	-0.039	-0.039	0.000	0.000	0.000	0.000
506	A	507	PHE	0	0.067	0.026	46.913	-0.020	-0.020	0.000	0.000	0.000	0.000
507	A	508	ASN	0	-0.001	-0.008	51.670	0.035	0.035	0.000	0.000	0.000	0.000
508	A	509	LEU	0	0.020	0.025	50.795	-0.126	-0.126	0.000	0.000	0.000	0.000
509	A	510	GLU	-1	-0.791	-0.894	49.717	-5.526	-5.526	0.000	0.000	0.000	0.000
510	A	511	SER	0	-0.059	-0.025	48.285	-0.137	-0.137	0.000	0.000	0.000	0.000
511	A	512	PHE	0	0.009	-0.001	44.627	-0.126	-0.126	0.000	0.000	0.000	0.000
512	A	513	THR	0	-0.073	-0.048	44.354	-0.133	-0.133	0.000	0.000	0.000	0.000
513	A	514	ALA	0	-0.020	-0.002	44.670	-0.064	-0.064	0.000	0.000	0.000	0.000
514	A	515	ASP	-1	-0.765	-0.874	39.735	-7.159	-7.159	0.000	0.000	0.000	0.000
515	A	516	PRO	0	-0.016	0.000	36.730	0.029	0.029	0.000	0.000	0.000	0.000
516	A	517	GLU	-1	-0.854	-0.921	33.036	-8.474	-8.474	0.000	0.000	0.000	0.000
517	A	518	THR	0	-0.147	-0.082	37.077	-0.027	-0.027	0.000	0.000	0.000	0.000
518	A	519	VAL	0	0.029	0.016	40.228	0.048	0.048	0.000	0.000	0.000	0.000
519	A	520	THR	0	0.003	-0.006	43.924	-0.078	-0.078	0.000	0.000	0.000	0.000
520	A	521	SER	0	-0.034	-0.024	47.059	0.071	0.071	0.000	0.000	0.000	0.000
521	A	522	THR	0	-0.022	-0.027	50.280	0.059	0.059	0.000	0.000	0.000	0.000
522	A	523	THR	0	-0.050	-0.057	52.511	0.089	0.089	0.000	0.000	0.000	0.000
523	A	524	ASN	0	-0.083	-0.034	50.886	-0.032	-0.032	0.000	0.000	0.000	0.000
524	A	525	ASN	0	-0.032	-0.008	47.885	-0.092	-0.092	0.000	0.000	0.000	0.000
525	A	526	THR	0	-0.039	-0.028	43.045	-0.058	-0.058	0.000	0.000	0.000	0.000
526	A	527	TRP	0	-0.021	-0.019	42.268	-0.130	-0.130	0.000	0.000	0.000	0.000
527	A	528	LYS	1	0.959	0.969	35.375	7.606	7.606	0.000	0.000	0.000	0.000
528	A	529	ARG	1	0.814	0.885	37.557	7.023	7.023	0.000	0.000	0.000	0.000
529	A	530	CYM	-1	-0.818	-0.763	36.580	-7.710	-7.710	0.000	0.000	0.000	0.000
530	A	531	GLY	0	0.011	-0.008	34.266	-0.212	-0.212	0.000	0.000	0.000	0.000
531	A	532	VAL	0	-0.021	-0.025	34.113	-0.221	-0.221	0.000	0.000	0.000	0.000
532	A	533	THR	0	-0.018	-0.113	36.120	0.065	0.065	0.000	0.000	0.000	0.000
533	A	534	LEU	0	-0.073	-0.039	36.615	0.157	0.157	0.000	0.000	0.000	0.000
534	A	535	LEU	0	0.068	0.050	39.745	0.090	0.090	0.000	0.000	0.000	0.000
535	A	536	PRO	0	0.023	0.021	41.250	-0.172	-0.172	0.000	0.000	0.000	0.000
536	A	537	ILE	0	-0.034	-0.017	37.016	0.016	0.016	0.000	0.000	0.000	0.000
537	A	538	LEU	0	0.020	0.016	41.448	-0.011	-0.011	0.000	0.000	0.000	0.000
538	A	539	THR	0	0.015	0.004	41.852	0.109	0.109	0.000	0.000	0.000	0.000
539	A	540	THR	0	0.019	0.000	39.432	-0.115	-0.115	0.000	0.000	0.000	0.000
540	A	541	HIS	0	-0.039	-0.005	39.144	-0.068	-0.068	0.000	0.000	0.000	0.000
541	A	542	VAL	0	0.021	0.013	35.549	0.041	0.041	0.000	0.000	0.000	0.000
542	A	543	LYS	1	0.848	0.929	33.303	7.848	7.848	0.000	0.000	0.000	0.000
543	A	544	ILE	0	-0.040	-0.018	28.715	0.041	0.041	0.000	0.000	0.000	0.000
544	A	545	CYS	0	-0.018	0.059	26.312	-0.345	-0.345	0.000	0.000	0.000	0.000
545	A	546	PRO	0	0.017	0.000	23.389	-0.048	-0.048	0.000	0.000	0.000	0.000
546	A	547	VAL	0	0.011	0.001	20.700	-0.258	-0.258	0.000	0.000	0.000	0.000
547	A	548	SER	0	0.026	-0.010	22.906	0.024	0.024	0.000	0.000	0.000	0.000
548	A	549	LYS	1	0.866	0.940	23.860	10.872	10.872	0.000	0.000	0.000	0.000
549	A	550	GLN	0	0.014	0.020	28.049	0.287	0.287	0.000	0.000	0.000	0.000
550	A	551	ARG	1	0.865	0.901	30.956	7.875	7.875	0.000	0.000	0.000	0.000
551	A	552	VAL	0	0.085	0.053	33.115	0.183	0.183	0.000	0.000	0.000	0.000
552	A	553	ILE	0	0.028	0.003	35.750	-0.029	-0.029	0.000	0.000	0.000	0.000
553	A	554	ASP	-1	-0.811	-0.916	38.590	-7.420	-7.420	0.000	0.000	0.000	0.000
554	A	555	ILE	0	0.019	0.011	39.925	0.149	0.149	0.000	0.000	0.000	0.000
555	A	556	LYS	1	0.908	0.966	40.239	7.225	7.225	0.000	0.000	0.000	0.000
556	A	557	ARG	1	0.778	0.873	41.924	6.568	6.568	0.000	0.000	0.000	0.000
557	A	558	ASP	-1	-0.812	-0.868	44.287	-6.237	-6.237	0.000	0.000	0.000	0.000
558	A	559	ASP	-1	-0.880	-0.934	46.402	-6.081	-6.081	0.000	0.000	0.000	0.000
559	A	560	LEU	0	-0.050	-0.021	49.515	0.130	0.130	0.000	0.000	0.000	0.000
560	A	561	ASN	0	-0.035	-0.026	47.505	0.204	0.204	0.000	0.000	0.000	0.000
561	A	562	ASP	-1	-0.893	-0.942	49.653	-5.651	-5.651	0.000	0.000	0.000	0.000
562	A	563	TYR	0	-0.081	-0.078	45.320	-0.008	-0.008	0.000	0.000	0.000	0.000
563	A	564	GLY	0	0.057	0.033	48.716	0.026	0.026	0.000	0.000	0.000	0.000
564	A	565	TRP	0	0.024	-0.014	46.592	-0.206	-0.206	0.000	0.000	0.000	0.000
565	A	566	PHE	0	-0.018	0.001	42.394	-0.155	-0.155	0.000	0.000	0.000	0.000
566	A	567	THR	0	0.026	-0.021	43.727	-0.174	-0.174	0.000	0.000	0.000	0.000
567	A	568	ARG	1	0.882	0.951	43.352	6.081	6.081	0.000	0.000	0.000	0.000
568	A	569	GLY	0	0.019	0.010	43.254	-0.126	-0.126	0.000	0.000	0.000	0.000
569	A	570	LEU	0	-0.010	-0.018	38.524	-0.196	-0.196	0.000	0.000	0.000	0.000
570	A	571	LEU	0	0.008	0.002	38.873	-0.202	-0.202	0.000	0.000	0.000	0.000
571	A	572	GLU	-1	-0.894	-0.951	39.476	-6.704	-6.704	0.000	0.000	0.000	0.000
572	A	573	ARG	1	0.828	0.916	33.927	8.097	8.097	0.000	0.000	0.000	0.000
573	A	574	PHE	0	0.002	-0.019	33.497	-0.242	-0.242	0.000	0.000	0.000	0.000
574	A	575	ASN	0	-0.012	-0.001	34.852	-0.179	-0.179	0.000	0.000	0.000	0.000
575	A	576	GLU	-1	-0.927	-0.963	33.463	-8.214	-8.214	0.000	0.000	0.000	0.000
576	A	577	ILE	0	-0.032	-0.018	28.651	-0.296	-0.296	0.000	0.000	0.000	0.000
577	A	578	SER	0	0.014	-0.033	27.372	0.323	0.323	0.000	0.000	0.000	0.000
578	A	579	VAL	0	0.056	0.023	28.501	-0.301	-0.301	0.000	0.000	0.000	0.000
579	A	580	TYR	0	-0.044	-0.035	26.649	-0.147	-0.147	0.000	0.000	0.000	0.000
580	A	581	CYS	0	-0.019	-0.016	22.972	-0.261	-0.261	0.000	0.000	0.000	0.000
581	A	582	GLY	0	0.063	0.029	23.733	-0.417	-0.417	0.000	0.000	0.000	0.000
582	A	583	THR	0	-0.029	-0.016	22.634	-0.123	-0.123	0.000	0.000	0.000	0.000
583	A	584	THR	0	0.035	0.018	25.324	0.230	0.230	0.000	0.000	0.000	0.000
584	A	585	LEU	0	-0.054	-0.019	27.496	-0.248	-0.248	0.000	0.000	0.000	0.000
585	A	586	GLU	-1	-0.852	-0.915	26.315	-10.352	-10.352	0.000	0.000	0.000	0.000
586	A	587	VAL	0	0.051	0.024	30.484	0.146	0.146	0.000	0.000	0.000	0.000
587	A	588	MET	0	-0.051	0.018	33.129	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)