FMO DATABASE

FMODB ID: LNK29

Calculation Name: 1SMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SMA

Chain ID: A

ChEMBL ID:

UniProt ID: O69007

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	588
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13648802.57994
FMO2-HF: Nuclear repulsion	13409886.168777
FMO2-HF: Total energy	-238916.411163
FMO2-MP2: Total energy	-239617.514703

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:1:MET)

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

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.
-11.824	-28.309	59.688	-14.098	-29.106	-0.083

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : 0.007

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	3	LYS	1	1.009	0.994	3.839	-1.180	0.290	-0.009	-0.625	-0.835	0.003
4	A	4	GLU	-1	-0.971	-0.979	5.844	1.038	1.038	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.015	0.007	6.365	0.090	0.090	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	0.000	2.784	-0.400	0.288	0.102	-0.162	-0.628	0.000
7	A	7	HIS	0	-0.009	0.001	7.090	0.266	0.266	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.019	0.019	10.428	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	ARG	1	1.002	0.988	12.698	0.320	0.320	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	0.025	16.370	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.008	-0.016	18.828	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.806	-0.884	19.818	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.009	-0.006	17.879	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.002	0.002	12.360	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.000	-0.005	16.161	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.039	0.013	18.716	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.013	0.005	21.979	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.105	-0.052	24.021	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.709	-0.831	25.757	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.032	-0.047	28.067	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.935	-0.968	27.781	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.048	-0.063	22.828	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.015	-0.018	20.823	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.022	0.016	19.013	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.024	-0.010	14.804	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.910	0.944	13.368	0.263	0.263	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.026	0.010	5.817	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.009	0.007	9.682	0.133	0.133	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.039	0.005	4.763	-0.316	-0.223	-0.001	-0.007	-0.084	0.000
30	A	30	LYS	1	0.912	0.958	5.587	-0.803	-0.803	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.865	0.939	7.263	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.034	0.029	7.932	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.880	-0.958	2.778	0.144	1.080	0.169	-0.338	-0.768	0.000
34	A	34	VAL	0	-0.034	-0.037	1.964	0.271	-2.943	9.444	-1.727	-4.503	-0.013
35	A	35	ASP	-1	-0.859	-0.930	4.332	0.180	0.331	0.003	-0.006	-0.148	0.000
36	A	36	HIS	0	-0.096	-0.045	4.968	-0.191	-0.191	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.049	-0.016	4.591	-0.539	-0.397	-0.001	-0.012	-0.130	0.000
38	A	38	GLU	-1	-0.929	-0.946	6.121	-0.320	-0.320	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.017	-0.021	8.956	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.052	-0.009	11.696	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.002	-0.028	13.190	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.134	0.057	16.801	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.737	-0.883	20.407	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.052	-0.008	22.712	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.045	-0.025	23.828	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.945	-0.953	24.048	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.007	-0.004	23.884	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.035	-0.016	26.137	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.920	-0.944	26.456	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.066	-0.032	27.423	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.023	0.012	22.723	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.109	-0.072	16.564	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.001	-0.028	20.641	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.015	-0.025	14.989	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.002	0.016	17.633	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.055	-0.036	12.175	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.003	0.010	14.080	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.042	0.024	11.538	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.027	0.004	9.239	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.968	0.992	10.864	0.195	0.195	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.907	0.967	10.140	0.157	0.157	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.047	-0.029	12.525	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.027	-0.009	14.483	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.027	-0.015	13.022	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.758	-0.809	14.750	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.116	0.052	15.687	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.077	-0.047	12.521	0.054	0.054	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.057	-0.031	10.135	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.774	-0.916	8.775	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.107	-0.073	10.236	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.007	0.003	6.899	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.047	-0.037	11.277	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.022	0.008	14.009	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.942	-0.954	15.470	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.022	0.002	18.332	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.882	0.941	20.284	0.148	0.148	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.048	0.001	22.563	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.085	0.046	24.016	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.012	-0.028	27.049	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.891	0.944	27.231	0.135	0.135	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.888	0.974	25.449	0.159	0.159	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.002	-0.010	18.341	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.869	0.951	18.832	0.298	0.298	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.038	-0.062	13.721	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.072	0.033	11.856	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.023	-0.009	7.718	0.050	0.050	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.010	-0.015	6.431	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.006	0.018	1.936	2.545	-3.148	11.766	-1.768	-4.305	0.015
89	A	89	ARG	1	0.921	0.959	2.165	1.117	-4.216	10.166	-1.636	-3.197	-0.018
90	A	90	ALA	0	0.042	0.038	2.661	3.880	-3.564	14.102	-2.529	-4.129	-0.007
91	A	91	GLY	0	0.046	0.031	3.982	-0.126	-1.224	-0.010	1.396	-0.288	0.002
92	A	92	GLY	0	-0.052	-0.030	7.289	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.887	-0.951	2.325	-15.936	-15.503	12.883	-6.016	-7.300	-0.067
94	A	94	LYS	1	0.935	0.957	4.728	0.725	1.184	0.006	-0.111	-0.355	0.000
95	A	95	LEU	0	-0.051	-0.017	2.448	-1.993	-0.158	1.069	-0.556	-2.348	0.002
96	A	96	VAL	0	-0.009	-0.007	4.574	-0.043	0.047	-0.001	-0.001	-0.088	0.000
97	A	97	TYR	0	0.009	0.003	5.958	0.084	0.084	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	-0.021	7.562	0.197	0.197	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.928	-0.975	11.385	-0.408	-0.408	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.962	14.403	0.376	0.376	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.006	0.009	11.776	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.038	-0.017	5.272	-0.129	-0.129	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.027	0.018	8.334	0.165	0.165	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.021	-0.013	8.369	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.872	-0.946	9.415	-0.387	-0.387	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.003	-0.006	11.402	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.028	0.011	12.494	0.064	0.064	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.029	0.027	15.748	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.842	-0.915	18.890	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.781	-0.887	20.146	-0.225	-0.225	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.031	-0.020	19.303	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.117	-0.057	19.075	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.091	-0.043	15.367	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.029	-0.047	12.344	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.037	0.034	11.148	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.054	-0.032	16.460	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.041	0.033	19.802	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.015	-0.030	22.075	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.019	-0.021	25.471	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	0.026	25.230	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.002	-0.005	27.964	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.994	0.977	30.958	0.091	0.091	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.046	-0.025	33.007	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.871	-0.919	30.030	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.113	-0.029	28.109	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.009	0.015	28.409	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.047	-0.044	30.297	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.037	0.037	32.927	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.042	-0.028	34.778	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.886	-0.960	35.886	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.006	-0.004	37.067	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.002	-0.008	35.957	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.895	0.951	31.089	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.799	-0.872	35.647	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.109	-0.029	38.315	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.028	0.016	39.054	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.027	-0.022	39.273	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.008	0.003	42.508	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.042	0.018	42.915	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.014	0.003	46.162	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.066	0.009	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.039	0.001	51.437	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.752	-0.839	54.803	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.770	0.893	54.272	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.042	0.034	52.727	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.007	-0.004	55.729	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.034	-0.024	59.085	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.031	0.025	62.404	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.003	-0.035	64.179	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.012	0.008	66.879	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.013	0.031	66.581	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.026	0.017	64.236	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.021	-0.019	63.552	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.005	-0.004	66.318	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.896	0.932	63.974	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.005	-0.010	65.093	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.061	0.059	65.039	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.960	0.960	59.291	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.054	-0.046	59.956	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.068	0.051	61.311	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.033	0.032	62.559	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.042	-0.032	58.952	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.819	-0.893	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.911	-0.950	57.047	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.075	-0.031	56.978	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.025	-0.011	53.840	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.055	0.034	56.395	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.026	-0.019	55.479	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.015	-0.005	57.318	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.064	-0.056	59.458	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.055	-0.030	59.042	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.020	-0.011	61.710	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.089	-0.023	59.001	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.739	-0.873	59.438	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.029	-0.027	55.720	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.021	0.003	58.692	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.064	0.031	59.263	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.054	-0.037	53.896	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.060	-0.031	56.663	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.867	-0.916	58.775	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	HIS	1	0.766	0.891	56.648	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.056	0.013	54.045	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.854	-0.946	54.382	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.106	-0.066	51.324	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.020	0.003	49.972	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.009	-0.004	50.270	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.882	-0.885	51.659	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.026	-0.016	46.797	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.030	0.001	46.786	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.090	-0.025	45.063	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.005	-0.013	43.835	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.009	-0.008	44.963	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.022	0.007	45.547	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.002	-0.002	43.221	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.031	-0.030	45.982	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.002	48.326	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.037	0.009	48.769	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.035	-0.008	51.362	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.047	-0.014	51.365	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.852	0.896	56.158	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.009	-0.005	56.624	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.008	0.042	58.671	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.011	-0.012	55.206	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.051	-0.024	54.762	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.019	-0.003	51.701	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.840	0.943	53.550	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.061	0.005	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.866	-0.934	51.561	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.066	-0.022	52.058	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.067	0.014	54.945	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.859	-0.947	57.558	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.010	-0.006	51.254	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.020	-0.013	55.355	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.846	-0.901	57.945	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.008	0.008	57.534	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.767	-0.905	58.656	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.029	0.025	60.527	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.852	0.923	61.658	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.003	55.152	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.067	0.036	60.543	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.853	-0.928	62.623	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.987	0.965	60.441	0.024	0.024	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.865	-0.919	60.914	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.036	0.045	60.167	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.030	-0.020	54.613	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.973	0.973	57.475	0.025	0.025	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.098	-0.056	58.790	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.028	0.008	54.049	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.025	0.028	52.743	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.925	0.988	54.634	0.024	0.024	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.901	0.940	56.235	0.022	0.022	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.028	-0.003	51.560	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.003	-0.002	49.965	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.913	-0.969	52.500	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.838	0.930	52.527	0.023	0.023	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.012	0.013	49.403	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.064	-0.035	47.718	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.934	0.975	43.911	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.015	0.003	47.088	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.047	0.002	40.987	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.037	0.009	46.464	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.745	-0.884	45.636	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.003	0.002	45.598	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.023	-0.002	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.015	-0.021	45.766	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.027	0.023	44.157	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.026	0.011	46.145	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	CYS	0	-0.043	-0.004	49.591	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.161	0.070	53.127	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.113	-0.052	55.968	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.880	-0.960	58.820	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.035	-0.004	55.381	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.035	0.011	59.063	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.020	-0.008	57.766	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.082	0.023	56.982	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.003	-0.002	59.375	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.902	-0.954	62.525	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.060	-0.002	59.044	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.004	-0.004	61.969	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.812	0.914	65.000	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.037	-0.040	65.830	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.052	0.039	63.595	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.004	0.012	62.448	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.010	-0.008	63.533	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.010	-0.007	61.973	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.898	0.939	62.154	0.023	0.023	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.004	-0.009	58.641	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.925	0.978	57.786	0.024	0.024	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.898	-0.967	54.289	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.009	0.010	53.371	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.013	-0.013	52.336	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.002	0.000	46.209	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.004	-0.016	51.455	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.904	0.977	49.301	0.020	0.020	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.878	-0.933	53.549	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.033	-0.001	57.015	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.124	-0.054	60.124	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.015	0.008	58.823	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.039	0.017	59.348	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.040	56.814	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.903	-0.941	57.987	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.063	0.007	55.427	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.940	0.948	47.944	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.000	0.036	52.605	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.028	0.005	53.204	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.022	-0.036	52.574	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.898	-0.951	47.219	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.049	-0.020	48.607	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.033	0.019	43.826	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.033	0.041	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.003	-0.046	45.584	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.030	0.001	49.604	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.082	0.026	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.069	-0.020	55.070	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	MET	0	0.031	-0.012	49.911	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.059	-0.007	51.291	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.953	0.981	43.565	0.038	0.038	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.027	-0.016	48.943	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.033	0.013	48.230	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.045	0.010	44.498	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.054	-0.022	45.571	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.010	0.014	46.958	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.005	-0.006	50.687	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.885	-0.939	51.816	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.002	0.014	49.934	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.890	0.942	44.832	0.052	0.052	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.936	0.968	49.559	0.034	0.034	0.000	0.000	0.000	0.000
308	A	308	TYR	0	-0.006	0.003	52.173	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.026	0.004	47.857	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.005	0.003	45.747	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.919	-0.947	49.535	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.072	-0.032	51.086	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.026	-0.030	47.128	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.023	0.013	49.132	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.040	0.023	50.933	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	TRP	0	-0.044	-0.019	51.723	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.018	0.003	46.903	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.918	0.960	51.240	0.035	0.035	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.978	-1.002	54.262	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.099	-0.051	54.241	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.850	-0.916	51.559	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.017	0.033	48.373	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.823	-0.899	45.647	-0.043	-0.043	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.011	-0.005	43.802	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	TRP	0	-0.074	-0.041	43.035	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.758	0.841	41.281	0.034	0.034	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.044	-0.013	39.351	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.796	-0.908	41.098	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.000	0.006	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.011	0.001	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.041	-0.020	35.220	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.912	-0.947	37.198	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.043	-0.021	39.628	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.855	-0.944	39.083	-0.061	-0.061	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.031	0.001	32.319	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.055	-0.012	37.556	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.001	-0.006	40.158	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.055	0.017	37.897	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.900	0.962	33.490	0.092	0.092	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.920	-0.958	39.333	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.026	-0.016	41.832	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.895	0.939	36.228	0.086	0.086	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.026	-0.019	40.406	0.004	0.004	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.021	0.024	42.829	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.030	-0.004	43.035	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.763	0.898	38.137	0.073	0.073	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.010	0.005	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.098	-0.034	45.940	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.806	0.874	46.375	0.045	0.045	0.000	0.000	0.000	0.000
350	A	350	PRO	0	0.004	-0.002	42.438	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.878	-0.946	41.654	-0.062	-0.062	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.053	-0.005	42.634	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.031	-0.036	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.003	0.004	38.555	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.002	0.005	36.578	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.048	0.012	36.717	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.899	-0.958	36.499	-0.038	-0.038	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.006	-0.011	32.328	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	TRP	0	-0.035	-0.017	33.448	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	HIS	0	-0.036	-0.026	30.150	0.008	0.008	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.867	-0.936	24.884	-0.128	-0.128	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.061	0.006	27.928	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	MET	0	0.044	0.026	22.795	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.076	-0.040	26.936	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	TRP	0	0.023	0.025	29.361	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.064	-0.015	28.125	0.005	0.005	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.883	0.910	25.146	0.143	0.143	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.016	0.009	29.074	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.854	-0.919	31.801	-0.100	-0.100	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.073	-0.052	32.676	0.011	0.011	0.000	0.000	0.000	0.000
371	A	371	PHE	0	0.009	0.001	34.146	0.004	0.004	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.796	-0.905	33.929	-0.084	-0.084	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.010	-0.010	32.428	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.035	0.014	31.618	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	MET	0	-0.022	0.022	34.203	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.036	0.008	28.785	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.088	0.041	32.639	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	PRO	0	-0.020	0.001	27.933	0.005	0.005	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.000	0.007	28.488	0.005	0.005	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.015	0.009	29.756	0.007	0.007	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.951	-0.969	30.662	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.000	-0.006	27.903	0.008	0.008	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.018	0.006	29.827	0.006	0.006	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.028	-0.026	32.284	0.006	0.006	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.931	0.959	29.262	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.019	0.026	29.611	0.006	0.006	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.025	-0.002	31.931	0.004	0.004	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.050	-0.021	35.243	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.891	0.948	35.074	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.877	-0.936	33.671	0.026	0.026	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.934	-0.964	31.066	0.032	0.032	0.000	0.000	0.000	0.000
392	A	392	MET	0	-0.096	0.007	26.875	0.003	0.003	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.066	0.025	25.085	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.042	0.014	26.847	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.051	-0.004	20.680	-0.018	-0.018	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.922	-0.945	21.906	0.052	0.052	0.000	0.000	0.000	0.000
397	A	397	PHE	0	-0.005	-0.033	23.336	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.018	0.002	22.388	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.867	-0.924	18.793	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.868	0.922	20.591	0.018	0.018	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.027	0.001	22.897	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	402	MET	0	0.012	0.006	18.363	-0.021	-0.021	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.092	-0.050	18.282	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.030	-0.001	19.936	-0.019	-0.019	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.005	0.011	21.494	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	406	HIS	1	0.818	0.901	16.394	0.214	0.214	0.000	0.000	0.000	0.000
407	A	407	SER	0	-0.070	-0.009	18.966	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.099	0.029	20.559	0.006	0.006	0.000	0.000	0.000	0.000
409	A	409	PRO	0	0.011	0.010	21.560	-0.015	-0.015	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.924	0.946	21.839	0.160	0.160	0.000	0.000	0.000	0.000
411	A	411	GLN	0	-0.010	0.009	24.029	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	VAL	0	-0.020	0.000	26.081	0.011	0.011	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.003	-0.020	23.186	0.019	0.019	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.913	-0.950	27.367	-0.105	-0.105	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.002	-0.007	29.526	0.007	0.007	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.006	0.008	29.789	0.004	0.004	0.000	0.000	0.000	0.000
417	A	417	PHE	0	0.034	0.023	31.889	0.005	0.005	0.000	0.000	0.000	0.000
418	A	418	ASN	0	-0.015	-0.024	30.906	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LEU	0	0.016	0.037	34.213	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.019	-0.023	35.001	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.049	0.022	37.574	0.003	0.003	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.026	-0.023	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	423	HIS	1	0.833	0.923	43.252	0.028	0.028	0.000	0.000	0.000	0.000
424	A	424	ASP	-1	-0.834	-0.926	42.714	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	425	THR	0	-0.010	-0.015	39.882	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	PRO	0	-0.063	-0.030	41.887	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.774	0.964	43.358	0.011	0.011	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.078	0.047	39.617	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.015	0.006	42.863	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	THR	0	-0.009	-0.014	45.396	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	VAL	0	-0.017	-0.008	39.767	0.003	0.003	0.000	0.000	0.000	0.000
432	A	432	CYS	0	-0.024	-0.003	41.181	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	GLY	0	0.022	0.018	42.410	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.031	-0.019	45.116	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	ASP	-1	-0.745	-0.839	43.658	0.011	0.011	0.000	0.000	0.000	0.000
436	A	436	VAL	0	-0.024	-0.027	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.847	0.889	42.855	-0.016	-0.016	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.913	0.975	39.133	-0.017	-0.017	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.024	0.015	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	440	LYS	1	0.823	0.912	41.099	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.052	0.038	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.022	-0.004	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	443	PHE	0	-0.005	-0.024	36.711	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	444	LEU	0	0.000	0.011	35.600	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.052	0.018	28.706	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.085	0.018	33.381	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.062	-0.015	34.484	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.007	0.026	31.706	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	PHE	0	-0.022	-0.013	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.039	-0.022	28.346	0.005	0.005	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.016	0.006	30.519	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	SER	0	-0.007	-0.008	32.233	0.004	0.004	0.000	0.000	0.000	0.000
453	A	453	PRO	0	-0.019	-0.002	35.332	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	CYS	0	-0.002	-0.008	37.110	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.021	-0.002	40.243	0.002	0.002	0.000	0.000	0.000	0.000
456	A	456	TYR	0	-0.001	-0.007	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	TYR	0	0.063	-0.021	45.013	0.002	0.002	0.000	0.000	0.000	0.000
458	A	458	GLY	0	0.043	-0.026	48.493	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.866	-0.979	44.137	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.794	-0.851	46.356	-0.016	-0.016	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.052	-0.007	47.326	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	GLY	0	0.004	-0.005	48.876	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	MET	0	-0.051	0.024	49.612	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	THR	0	-0.019	-0.025	49.139	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	-0.001	-0.024	49.127	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.108	0.062	46.782	0.001	0.001	0.000	0.000	0.000	0.000
467	A	467	ASN	0	0.005	-0.027	44.285	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.779	-0.851	46.716	-0.012	-0.012	0.000	0.000	0.000	0.000
469	A	469	PRO	0	0.047	0.017	48.675	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.892	-0.958	50.462	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	471	CYS	0	-0.096	-0.019	46.325	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ARG	1	0.762	0.881	48.902	0.015	0.015	0.000	0.000	0.000	0.000
473	A	473	LYS	1	0.811	0.901	51.684	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	CYS	0	-0.022	-0.017	54.044	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	475	MET	0	-0.002	0.022	52.108	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.008	-0.004	54.864	0.001	0.001	0.000	0.000	0.000	0.000
477	A	477	TRP	0	-0.060	-0.055	54.760	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.838	-0.927	58.694	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.022	-0.021	58.770	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.943	-0.950	58.983	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	LYS	1	0.903	0.961	56.865	0.004	0.004	0.000	0.000	0.000	0.000
482	A	482	GLN	0	-0.068	-0.043	54.443	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.044	0.025	50.859	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LYS	1	0.997	0.986	51.673	0.008	0.008	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.840	-0.915	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.080	-0.040	44.990	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	TYR	0	-0.013	-0.039	47.204	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	488	GLU	-1	-0.909	-0.962	48.419	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	489	HIS	0	-0.057	-0.022	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.013	-0.010	43.263	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.917	0.963	44.161	0.014	0.014	0.000	0.000	0.000	0.000
492	A	492	GLN	0	-0.011	-0.005	44.827	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	LEU	0	-0.001	0.010	39.166	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.018	-0.004	40.661	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	495	ALA	0	-0.033	-0.009	42.188	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	496	LEU	0	0.013	0.000	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	497	ARG	1	0.915	0.960	33.933	0.046	0.046	0.000	0.000	0.000	0.000
498	A	498	LYS	1	0.889	0.943	38.662	0.030	0.030	0.000	0.000	0.000	0.000
499	A	499	GLN	0	-0.065	-0.028	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	TYR	0	0.020	0.022	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	501	ARG	1	0.925	0.953	32.507	0.072	0.072	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.001	0.003	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	503	LEU	0	-0.032	-0.007	30.949	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	504	ARG	1	0.819	0.930	32.792	0.051	0.051	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.739	0.816	30.877	0.067	0.067	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.081	0.051	28.387	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	ASP	-1	-0.910	-0.928	23.009	-0.132	-0.132	0.000	0.000	0.000	0.000
508	A	508	VAL	0	-0.010	-0.012	23.131	0.009	0.009	0.000	0.000	0.000	0.000
509	A	509	ALA	0	0.023	-0.006	21.780	-0.012	-0.012	0.000	0.000	0.000	0.000
510	A	510	PHE	0	-0.017	-0.022	22.029	0.009	0.009	0.000	0.000	0.000	0.000
511	A	511	LEU	0	-0.024	0.001	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	512	THR	0	0.019	0.026	21.765	0.003	0.003	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.003	-0.001	22.137	0.003	0.003	0.000	0.000	0.000	0.000
514	A	514	ASP	-1	-0.934	-0.971	19.206	0.131	0.131	0.000	0.000	0.000	0.000
515	A	515	ASP	-1	-0.952	-0.970	22.771	0.101	0.101	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.926	-0.956	25.925	0.057	0.057	0.000	0.000	0.000	0.000
517	A	517	VAL	0	-0.030	-0.029	27.204	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	518	ASN	0	0.032	0.015	28.399	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	519	HIS	0	0.063	0.031	29.096	-0.009	-0.009	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.035	-0.006	26.912	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	VAL	0	0.013	0.005	27.317	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	522	TYR	0	-0.007	-0.027	26.211	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	523	ALA	0	0.028	0.000	25.966	0.003	0.003	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.722	0.898	26.310	0.052	0.052	0.000	0.000	0.000	0.000
525	A	525	THR	0	0.048	0.003	25.543	0.007	0.007	0.000	0.000	0.000	0.000
526	A	526	ASP	-1	-0.896	-0.959	27.780	-0.085	-0.085	0.000	0.000	0.000	0.000
527	A	527	GLY	0	0.004	0.024	27.854	0.004	0.004	0.000	0.000	0.000	0.000
528	A	528	ASN	0	0.008	-0.020	28.778	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.867	-0.926	31.328	-0.043	-0.043	0.000	0.000	0.000	0.000
530	A	530	THR	0	0.020	-0.015	28.815	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	531	VAL	0	-0.038	-0.013	30.987	0.005	0.005	0.000	0.000	0.000	0.000
532	A	532	MET	0	0.012	0.006	29.115	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	533	ILE	0	-0.033	-0.022	30.769	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	ILE	0	0.021	0.018	31.272	0.001	0.001	0.000	0.000	0.000	0.000
535	A	535	ILE	0	0.010	-0.022	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	536	ASN	0	0.012	0.008	32.873	0.006	0.006	0.000	0.000	0.000	0.000
537	A	537	ARG	1	0.788	0.919	31.429	-0.031	-0.031	0.000	0.000	0.000	0.000
538	A	538	SER	0	0.036	0.011	34.824	0.005	0.005	0.000	0.000	0.000	0.000
539	A	539	ASN	0	-0.033	-0.022	37.212	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	540	GLU	-1	-0.942	-0.986	39.838	0.038	0.038	0.000	0.000	0.000	0.000
541	A	541	ALA	0	-0.060	-0.033	39.443	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.018	0.021	35.558	0.003	0.003	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.919	-0.977	35.531	0.030	0.030	0.000	0.000	0.000	0.000
544	A	544	ILE	0	-0.022	0.015	30.629	0.004	0.004	0.000	0.000	0.000	0.000
545	A	545	PRO	0	0.019	0.014	28.957	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	546	MET	0	0.003	0.008	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	547	PRO	0	0.029	0.002	26.202	0.001	0.001	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.040	0.000	29.221	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.839	-0.925	27.582	-0.029	-0.029	0.000	0.000	0.000	0.000
550	A	550	ALA	0	0.046	0.018	29.396	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	ARG	1	0.872	0.940	25.460	0.041	0.041	0.000	0.000	0.000	0.000
552	A	552	GLY	0	0.021	0.031	32.007	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	553	LYS	1	0.912	0.965	33.992	0.022	0.022	0.000	0.000	0.000	0.000
554	A	554	TRP	0	-0.096	-0.072	37.768	0.003	0.003	0.000	0.000	0.000	0.000
555	A	555	LEU	0	0.048	0.014	34.556	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	556	VAL	0	0.002	0.009	38.345	0.003	0.003	0.000	0.000	0.000	0.000
557	A	557	ASN	0	0.044	0.019	39.372	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.025	0.018	37.796	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	559	LEU	0	0.010	-0.006	41.399	0.002	0.002	0.000	0.000	0.000	0.000
560	A	560	THR	0	-0.129	-0.042	43.741	0.001	0.001	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.022	-0.003	44.558	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	GLU	-1	-0.934	-0.970	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	563	ARG	1	0.966	0.992	42.686	0.015	0.015	0.000	0.000	0.000	0.000
564	A	564	PHE	0	-0.008	0.008	38.691	0.000	0.000	0.000	0.000	0.000	0.000
565	A	565	ALA	0	0.000	-0.036	39.844	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.016	0.018	34.724	0.002	0.002	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.989	-0.987	36.675	0.005	0.005	0.000	0.000	0.000	0.000
568	A	568	ALA	0	0.013	0.010	34.810	0.003	0.003	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.944	-0.960	27.356	0.018	0.018	0.000	0.000	0.000	0.000
570	A	570	THR	0	-0.045	-0.057	29.107	0.001	0.001	0.000	0.000	0.000	0.000
571	A	571	LEU	0	-0.025	-0.001	31.725	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	CYS	0	-0.032	-0.030	34.178	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.031	0.034	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	574	SER	0	0.023	0.013	36.328	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.062	-0.020	35.686	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.014	0.011	39.783	0.003	0.003	0.000	0.000	0.000	0.000
577	A	577	PRO	0	-0.009	-0.021	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	578	TYR	0	0.002	0.013	37.875	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	GLY	0	-0.058	-0.027	40.008	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	580	PHE	0	-0.003	-0.023	37.097	0.000	0.000	0.000	0.000	0.000	0.000
581	A	581	VAL	0	0.016	0.009	36.818	0.000	0.000	0.000	0.000	0.000	0.000
582	A	582	LEU	0	-0.024	0.003	35.823	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	583	TYR	0	0.018	0.004	34.774	0.003	0.003	0.000	0.000	0.000	0.000
584	A	584	ALA	0	0.007	0.009	34.753	-0.004	-0.004	0.000	0.000	0.000	0.000
585	A	585	VAL	0	-0.017	0.001	31.880	0.002	0.002	0.000	0.000	0.000	0.000
586	A	586	GLU	-1	-0.895	-0.933	34.816	-0.028	-0.028	0.000	0.000	0.000	0.000
587	A	587	SER	0	-0.036	-0.047	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	588	TRP	0	-0.041	-0.012	35.213	0.000	0.000	0.000	0.000	0.000	0.000

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