FMO DATABASE

FMODB ID: L7L69

Calculation Name: 1PEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q11176

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	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	610
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12586531.011982
FMO2-HF: Nuclear repulsion	12359859.994902
FMO2-HF: Total energy	-226671.017079
FMO2-MP2: Total energy	-227342.795077

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-7.528	-3.911	3.544	-3.43	-3.73	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	PHE	0	-0.008	-0.014	2.321	-1.008	1.718	0.363	-1.405	-1.683	0.003
4	A	5	SER	0	0.006	0.006	2.132	-7.062	-6.179	3.182	-2.019	-2.046	-0.031
5	A	6	GLN	0	-0.020	-0.021	4.832	0.556	0.564	-0.001	-0.006	-0.001	0.000
6	A	7	THR	0	-0.029	-0.028	8.416	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.033	0.025	11.203	0.082	0.082	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.047	-0.018	14.129	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.017	0.021	16.355	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.028	-0.012	19.982	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.000	0.003	21.145	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.048	0.005	23.754	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.017	0.020	26.993	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.890	0.942	28.998	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.034	-0.021	30.614	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.006	-0.006	34.344	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.981	0.981	37.627	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.003	-0.003	41.165	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.034	-0.009	38.415	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.033	0.013	39.086	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.018	-0.011	32.920	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.026	-0.015	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.012	0.017	30.720	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.033	0.009	30.420	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.065	-0.040	28.953	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.026	-0.008	25.193	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.023	0.018	28.006	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.020	0.007	28.525	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.009	-0.007	30.245	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.766	-0.848	25.059	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.868	0.939	20.413	0.066	0.066	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.004	0.010	26.568	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.014	-0.016	24.046	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.010	-0.018	24.965	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.005	0.013	25.899	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.023	0.000	25.349	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.034	0.031	24.711	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.023	-0.047	22.503	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.013	-0.016	20.339	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.028	-0.009	21.954	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.025	0.020	19.956	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.016	-0.007	21.210	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.032	0.029	21.505	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.001	0.002	21.289	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.011	-0.024	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.002	0.014	26.448	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.035	-0.055	20.336	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.003	-0.003	22.165	0.015	0.015	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.004	-0.009	17.121	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.831	-0.859	16.695	-0.278	-0.278	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.027	-0.019	17.781	0.035	0.035	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.889	-0.929	16.723	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.009	-0.027	16.118	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.035	-0.023	16.825	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.007	-0.008	17.856	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.766	-0.837	18.197	0.130	0.130	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.047	-0.013	20.955	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.012	-0.029	24.144	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.003	0.016	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.018	-0.015	27.309	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.038	-0.002	25.169	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.111	-0.077	28.447	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.015	0.024	30.609	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.023	-0.003	26.875	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.805	0.896	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.006	-0.009	26.341	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.033	0.001	28.276	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.021	-0.015	30.066	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.019	-0.011	29.542	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.010	0.001	27.247	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.007	0.004	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.033	0.028	23.784	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.031	0.022	24.277	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.019	0.015	26.180	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.012	-0.008	25.793	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.025	0.016	28.129	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.734	-0.849	28.923	0.027	0.027	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.019	-0.032	30.927	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.028	-0.025	32.681	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.050	0.055	33.482	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.122	-0.073	29.652	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.001	-0.010	30.318	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.841	0.918	21.788	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.000	-0.018	26.525	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.007	-0.003	20.523	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.744	-0.844	18.680	0.071	0.071	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.051	-0.041	19.824	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.060	-0.050	19.207	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.024	-0.010	14.893	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.001	-0.015	10.109	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.010	-0.010	12.325	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.835	0.916	13.869	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.045	0.035	16.569	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.009	0.000	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.844	0.932	22.315	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.049	-0.061	25.282	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.015	0.002	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.014	0.001	28.979	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.035	0.035	32.592	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.023	-0.005	34.642	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.036	-0.008	37.056	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.037	-0.048	37.655	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.025	0.011	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.006	0.007	35.641	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.031	-0.006	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.776	0.903	35.260	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.705	-0.819	35.926	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.017	-0.016	31.494	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.028	-0.007	35.378	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	TRP	0	0.042	0.006	28.957	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.759	-0.858	35.556	0.025	0.025	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.012	-0.017	36.411	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.802	-0.874	36.952	0.029	0.029	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.022	-0.005	32.169	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.856	0.917	33.114	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.771	0.863	35.486	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.035	0.025	31.253	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.007	0.002	35.782	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.008	0.001	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.003	-0.005	37.540	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.091	0.029	38.393	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.882	-0.939	40.074	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.011	0.017	41.382	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.875	0.923	41.215	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.791	-0.865	42.312	0.024	0.024	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.846	0.918	39.847	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.008	0.021	43.081	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.074	0.031	41.172	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.058	-0.015	38.088	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.044	0.018	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.039	-0.016	33.172	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.034	0.022	36.555	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.006	-0.001	28.521	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.840	-0.898	30.905	0.064	0.064	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.006	-0.006	31.696	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.004	0.017	34.159	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.023	-0.020	35.157	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.012	0.000	38.758	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.022	-0.031	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.030	0.004	42.791	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.035	0.004	44.757	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.012	0.009	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.023	-0.033	46.274	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.023	-0.005	48.991	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.004	0.027	47.752	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.003	-0.003	50.248	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.850	0.913	48.866	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.086	0.051	43.673	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.060	0.002	43.492	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.046	-0.058	41.612	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.037	-0.031	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.016	-0.020	38.867	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.788	-0.894	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.018	-0.008	38.134	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.817	0.933	41.792	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.007	0.016	40.690	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.012	-0.010	42.183	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.856	0.925	43.807	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.009	-0.001	47.535	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.008	-0.011	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.852	0.920	45.904	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.017	0.005	42.394	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.018	0.019	44.515	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.009	-0.041	44.213	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.032	0.020	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.016	-0.006	45.347	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.763	-0.888	45.534	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.829	-0.893	48.561	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.056	-0.035	50.898	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.035	-0.029	51.875	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.002	-0.006	49.080	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.013	-0.001	49.247	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.004	0.005	48.957	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.006	0.012	47.268	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.820	-0.912	48.660	0.011	0.011	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.005	0.016	48.095	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.039	-0.002	44.163	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.010	-0.019	46.043	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.018	-0.020	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.941	0.977	47.264	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.051	0.021	50.259	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.784	0.901	51.717	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.006	-0.001	53.491	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.001	-0.006	53.257	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.035	0.020	52.802	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.015	0.003	54.798	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.858	-0.926	55.063	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.779	0.891	51.316	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.009	0.002	54.878	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.871	0.940	52.113	0.009	0.009	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.001	0.011	47.773	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.004	0.021	46.653	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.012	-0.013	43.155	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.021	-0.011	41.312	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.018	0.008	42.846	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.807	0.897	37.517	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.025	-0.007	42.829	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.007	0.009	43.004	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.019	-0.001	41.568	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.770	-0.847	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.003	0.011	45.385	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.075	-0.060	46.338	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.004	-0.006	48.673	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.002	0.001	46.829	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.017	0.018	46.984	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.010	-0.005	46.928	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.003	-0.037	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.077	0.028	47.094	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	GLY	0	-0.012	-0.001	48.155	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.797	-0.879	49.814	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.028	0.037	51.130	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.009	-0.007	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.001	0.008	48.388	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.019	0.002	51.286	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.015	0.008	50.578	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TYR	0	0.022	0.012	50.982	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.049	0.022	52.038	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.025	0.012	50.074	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.008	-0.015	50.020	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.832	-0.896	52.474	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.034	0.018	53.240	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.079	-0.058	54.029	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.852	0.916	56.198	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.030	-0.027	54.800	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.020	0.014	56.486	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.030	-0.017	55.225	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.002	0.013	51.300	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.856	-0.922	54.623	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.764	-0.863	54.042	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.840	-0.906	56.232	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.064	-0.040	56.614	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.085	-0.044	54.103	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.907	0.945	58.762	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.062	-0.036	59.840	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.017	0.017	54.757	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.036	0.027	51.125	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	HIS	1	0.790	0.870	46.795	0.020	0.020	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.015	0.002	51.477	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.000	-0.010	50.369	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.020	-0.002	45.989	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.010	0.011	45.408	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.009	-0.007	41.098	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.022	0.005	40.758	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.033	-0.013	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.014	0.000	39.254	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.023	0.010	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.007	-0.018	41.075	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.022	-0.028	38.297	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.810	-0.853	40.641	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.028	-0.013	44.132	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.048	-0.047	45.998	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.792	0.881	45.793	0.024	0.024	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.010	0.000	45.054	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.007	0.012	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.004	-0.007	43.657	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.040	0.024	41.056	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.014	-0.008	43.046	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.033	0.008	44.520	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.780	-0.854	46.073	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.864	0.948	44.421	0.029	0.029	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.040	-0.041	44.942	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.022	0.013	39.974	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.731	0.857	44.114	0.021	0.021	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.022	0.011	43.423	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.017	-0.003	47.068	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.029	0.002	49.077	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.019	-0.021	48.933	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.010	0.001	52.017	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.017	-0.014	55.038	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.024	0.004	54.435	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.834	0.898	54.925	0.013	0.013	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.025	-0.004	50.742	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.813	-0.896	49.275	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.820	0.916	47.234	0.029	0.029	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.018	0.007	48.706	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.019	0.006	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.011	-0.009	44.920	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.005	-0.003	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.005	0.006	42.378	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.036	-0.024	44.542	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.840	0.908	42.050	0.046	0.046	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.003	-0.010	43.071	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.807	-0.903	38.996	-0.042	-0.042	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.782	-0.890	39.278	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.106	-0.045	41.459	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	GLN	0	0.000	-0.002	39.037	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.001	0.000	36.986	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.012	0.005	36.787	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.053	-0.023	37.040	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.023	-0.007	32.898	0.003	0.003	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.054	0.020	36.206	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.013	0.007	31.471	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.874	0.909	33.925	0.012	0.012	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.053	-0.025	29.606	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.020	0.020	32.774	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.010	0.017	34.679	0.004	0.004	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.006	-0.007	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.011	-0.018	35.231	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.028	0.000	32.007	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	301	SER	0	0.069	0.045	35.469	0.005	0.005	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.030	0.025	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.027	-0.018	35.241	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.025	0.017	31.796	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.024	-0.022	31.338	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.018	0.012	27.712	0.006	0.006	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.021	-0.022	32.016	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	308	PHE	0	0.033	0.003	28.914	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.004	-0.013	35.023	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASN	0	0.019	0.001	38.683	0.004	0.004	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.010	-0.012	40.594	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.773	-0.882	43.574	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.020	-0.006	42.889	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLY	0	-0.005	-0.015	44.733	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.004	-0.003	41.848	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.002	-0.006	37.380	0.001	0.001	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.921	-0.946	36.483	-0.059	-0.059	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.069	0.034	29.721	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.004	0.004	33.050	0.005	0.005	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.816	0.919	25.224	0.103	0.103	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.046	0.013	29.545	0.009	0.009	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.073	0.028	26.930	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.037	-0.006	25.410	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.011	-0.002	26.658	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.831	0.911	27.947	0.056	0.056	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.007	0.018	25.660	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	327	ILE	0	0.012	0.018	22.446	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	THR	0	-0.043	-0.049	24.545	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	ALA	0	-0.049	-0.009	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.037	0.012	20.268	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.024	-0.027	24.587	0.006	0.006	0.000	0.000	0.000	0.000
331	A	332	SER	0	0.037	0.036	22.233	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.016	-0.035	24.334	0.009	0.009	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.012	-0.019	25.562	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.808	-0.877	26.748	-0.189	-0.189	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.006	0.007	22.815	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.914	0.956	22.508	0.164	0.164	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.007	0.002	24.838	0.004	0.004	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.002	0.002	20.550	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.023	0.006	24.476	0.013	0.013	0.000	0.000	0.000	0.000
340	A	341	SER	0	0.011	-0.013	24.327	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	342	ALA	0	0.005	0.003	26.282	0.009	0.009	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.733	-0.858	27.405	-0.079	-0.079	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.038	-0.006	29.378	0.003	0.003	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.835	-0.895	31.493	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.029	0.007	33.251	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	HIS	1	0.740	0.839	31.829	0.061	0.061	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.001	-0.009	30.569	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.028	-0.021	27.711	0.010	0.010	0.000	0.000	0.000	0.000
349	A	350	SER	0	-0.008	-0.001	27.841	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	351	TRP	0	0.018	-0.019	23.814	0.007	0.007	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.780	-0.843	24.488	-0.207	-0.207	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.055	-0.043	19.191	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.079	-0.048	19.832	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	355	THR	0	-0.023	-0.036	21.023	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.039	0.007	22.025	0.005	0.005	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.044	-0.015	22.640	0.017	0.017	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.022	-0.017	26.118	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	ASN	0	-0.006	-0.009	27.794	0.015	0.015	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.820	0.924	30.935	0.074	0.074	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.020	-0.004	32.654	0.002	0.002	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.007	0.000	35.061	0.004	0.004	0.000	0.000	0.000	0.000
362	A	363	PRO	0	0.021	0.009	38.494	0.001	0.001	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.754	-0.861	35.508	-0.071	-0.071	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.011	0.006	36.220	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	HIS	1	0.782	0.868	35.976	0.070	0.070	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.027	0.023	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.010	0.000	36.960	0.003	0.003	0.000	0.000	0.000	0.000
368	A	369	MET	0	0.023	0.037	30.745	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.018	0.020	30.800	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.025	-0.019	30.736	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.002	-0.010	29.729	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	ILE	0	0.006	0.009	27.790	0.007	0.007	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.884	0.942	26.470	0.136	0.136	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.006	0.017	28.667	0.008	0.008	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.010	-0.006	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.012	-0.016	33.030	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.819	0.918	34.217	0.093	0.093	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.017	0.002	33.875	0.004	0.004	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.876	-0.919	34.964	-0.088	-0.088	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.013	-0.019	30.988	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	382	PHE	0	0.016	0.014	34.072	0.008	0.008	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.003	-0.010	32.952	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	384	VAL	0	-0.004	0.003	33.742	0.005	0.005	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.027	-0.025	34.446	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	TRP	0	0.002	-0.002	34.165	0.003	0.003	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.754	-0.859	38.530	-0.054	-0.054	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.831	-0.926	40.438	-0.044	-0.044	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.033	-0.020	40.710	0.003	0.003	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.037	0.027	38.395	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.763	0.865	38.543	0.062	0.062	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.004	0.007	37.878	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.013	0.000	36.989	0.005	0.005	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.027	0.014	37.921	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.077	0.037	36.740	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	GLY	0	-0.009	0.003	37.117	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	GLY	0	-0.038	-0.007	37.883	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.101	-0.070	39.599	0.002	0.002	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.035	-0.002	35.509	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	400	VAL	0	-0.014	-0.012	33.959	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.744	-0.823	36.802	-0.071	-0.071	0.000	0.000	0.000	0.000
401	A	402	SER	0	0.003	-0.037	38.510	0.003	0.003	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.032	-0.018	40.388	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.842	0.906	43.255	0.068	0.068	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.015	0.003	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	406	VAL	0	0.006	0.027	42.530	0.004	0.004	0.000	0.000	0.000	0.000
406	A	407	ALA	0	-0.009	-0.023	42.536	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	408	ASN	0	-0.005	-0.004	42.598	0.004	0.004	0.000	0.000	0.000	0.000
408	A	409	LYS	1	0.822	0.908	43.618	0.042	0.042	0.000	0.000	0.000	0.000
409	A	410	LEU	0	0.001	-0.002	39.683	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.020	-0.046	44.275	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.071	-0.052	42.868	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	GLN	0	0.051	0.036	37.888	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.005	0.010	36.172	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.047	-0.025	33.504	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	GLY	0	0.040	0.026	31.227	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.063	-0.027	30.830	0.005	0.005	0.000	0.000	0.000	0.000
417	A	418	ALA	0	-0.010	0.004	30.429	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	419	VAL	0	-0.002	-0.014	31.761	0.008	0.008	0.000	0.000	0.000	0.000
419	A	420	SER	0	0.004	-0.002	32.129	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	421	ALA	0	0.051	0.015	31.363	0.001	0.001	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.723	-0.842	32.675	-0.106	-0.106	0.000	0.000	0.000	0.000
422	A	423	GLY	0	-0.018	-0.025	35.695	0.005	0.005	0.000	0.000	0.000	0.000
423	A	424	ASP	-1	-0.912	-0.926	37.344	-0.078	-0.078	0.000	0.000	0.000	0.000
424	A	425	ILE	0	0.023	0.004	38.207	0.005	0.005	0.000	0.000	0.000	0.000
425	A	426	ALA	0	-0.026	-0.002	36.436	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	427	VAL	0	0.006	-0.005	35.936	0.006	0.006	0.000	0.000	0.000	0.000
427	A	428	ALA	0	0.006	-0.004	35.142	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.005	0.028	34.204	0.004	0.004	0.000	0.000	0.000	0.000
429	A	430	CYS	0	0.005	0.005	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	431	TYR	0	0.026	0.024	38.864	0.002	0.002	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.802	0.874	40.306	0.040	0.040	0.000	0.000	0.000	0.000
432	A	433	HIS	0	0.069	0.043	41.905	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.009	0.023	38.936	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	435	ALA	0	-0.014	0.001	40.098	0.002	0.002	0.000	0.000	0.000	0.000
435	A	436	ILE	0	0.009	-0.001	39.771	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	437	TYR	0	-0.053	-0.040	40.573	0.003	0.003	0.000	0.000	0.000	0.000
437	A	438	SER	0	0.054	0.025	41.036	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	439	HIS	0	-0.028	-0.024	43.413	0.006	0.006	0.000	0.000	0.000	0.000
439	A	440	GLY	0	0.011	0.022	45.230	0.003	0.003	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.885	0.941	46.313	0.052	0.052	0.000	0.000	0.000	0.000
441	A	442	LEU	0	0.052	0.028	43.302	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	443	THR	0	-0.059	-0.035	45.088	0.003	0.003	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.792	-0.868	44.151	-0.052	-0.052	0.000	0.000	0.000	0.000
444	A	445	VAL	0	0.043	0.031	44.108	0.003	0.003	0.000	0.000	0.000	0.000
445	A	446	PRO	0	0.000	0.007	44.513	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	447	ILE	0	-0.041	-0.011	40.606	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	SER	0	0.008	-0.007	44.786	0.001	0.001	0.000	0.000	0.000	0.000
448	A	449	TYR	0	0.007	-0.003	38.179	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	ASN	0	0.005	0.012	39.340	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	451	SER	0	-0.023	-0.025	36.503	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.050	-0.048	32.173	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	CYS	0	-0.045	0.006	29.572	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	454	VAL	0	0.007	-0.006	31.027	0.004	0.004	0.000	0.000	0.000	0.000
454	A	455	ALA	0	-0.023	0.005	29.038	-0.008	-0.008	0.000	0.000	0.000	0.000
455	A	456	LEU	0	0.010	-0.001	30.966	0.009	0.009	0.000	0.000	0.000	0.000
456	A	457	SER	0	-0.037	-0.035	31.202	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	458	ASN	0	0.012	-0.011	29.975	0.008	0.008	0.000	0.000	0.000	0.000
458	A	459	ASP	-1	-0.813	-0.886	32.184	-0.103	-0.103	0.000	0.000	0.000	0.000
459	A	460	LYS	1	0.766	0.853	35.175	0.106	0.106	0.000	0.000	0.000	0.000
460	A	461	GLN	0	0.010	0.038	36.931	0.010	0.010	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.021	-0.011	35.114	0.007	0.007	0.000	0.000	0.000	0.000
462	A	463	VAL	0	0.019	0.017	35.180	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	464	ALA	0	-0.012	0.004	31.976	0.005	0.005	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.017	0.000	33.140	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.034	0.010	32.325	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	GLY	0	0.079	0.023	33.330	0.001	0.001	0.000	0.000	0.000	0.000
467	A	468	GLN	0	0.015	-0.013	34.945	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	ASP	-1	-0.815	-0.881	36.594	-0.039	-0.039	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.032	-0.003	34.701	0.002	0.002	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.843	0.899	35.444	0.037	0.037	0.000	0.000	0.000	0.000
471	A	472	VAL	0	-0.010	-0.009	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	473	HIS	1	0.777	0.882	34.445	0.051	0.051	0.000	0.000	0.000	0.000
473	A	474	VAL	0	0.021	0.005	34.453	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.027	-0.023	37.117	0.005	0.005	0.000	0.000	0.000	0.000
475	A	476	LYS	1	0.885	0.945	38.741	0.070	0.070	0.000	0.000	0.000	0.000
476	A	477	LEU	0	-0.005	-0.006	39.340	0.004	0.004	0.000	0.000	0.000	0.000
477	A	478	SER	0	-0.024	-0.012	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	479	GLY	0	0.045	0.019	44.494	0.003	0.003	0.000	0.000	0.000	0.000
479	A	480	ALA	0	0.026	0.002	43.764	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	481	SER	0	-0.036	0.005	45.504	0.002	0.002	0.000	0.000	0.000	0.000
481	A	482	VAL	0	0.040	0.007	42.244	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	483	SER	0	-0.029	-0.023	43.662	0.004	0.004	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.781	-0.836	40.663	-0.055	-0.055	0.000	0.000	0.000	0.000
484	A	485	VAL	0	-0.029	-0.024	39.304	0.002	0.002	0.000	0.000	0.000	0.000
485	A	486	LYS	1	0.795	0.891	36.199	0.064	0.064	0.000	0.000	0.000	0.000
486	A	487	THR	0	-0.017	-0.022	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	488	ILE	0	-0.004	0.010	32.579	0.004	0.004	0.000	0.000	0.000	0.000
488	A	489	VAL	0	0.001	-0.003	35.691	0.001	0.001	0.000	0.000	0.000	0.000
489	A	490	HIS	0	-0.019	-0.014	28.280	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	491	PRO	0	-0.064	-0.032	30.347	0.003	0.003	0.000	0.000	0.000	0.000
491	A	492	ALA	0	0.005	0.001	30.942	0.005	0.005	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.834	-0.901	32.342	-0.035	-0.035	0.000	0.000	0.000	0.000
493	A	494	ILE	0	-0.013	0.003	29.582	0.000	0.000	0.000	0.000	0.000	0.000
494	A	495	THR	0	-0.085	-0.050	25.473	0.001	0.001	0.000	0.000	0.000	0.000
495	A	496	SER	0	-0.002	-0.014	24.261	-0.009	-0.009	0.000	0.000	0.000	0.000
496	A	497	VAL	0	0.024	-0.006	26.699	0.004	0.004	0.000	0.000	0.000	0.000
497	A	498	ALA	0	0.011	0.011	24.255	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	499	PHE	0	0.033	0.013	26.394	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	SER	0	-0.019	-0.005	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.019	0.005	22.785	0.027	0.027	0.000	0.000	0.000	0.000
501	A	502	ASN	0	0.019	0.016	26.611	0.015	0.015	0.000	0.000	0.000	0.000
502	A	503	GLY	0	0.002	0.006	28.568	0.010	0.010	0.000	0.000	0.000	0.000
503	A	504	ALA	0	-0.018	-0.004	27.846	0.010	0.010	0.000	0.000	0.000	0.000
504	A	505	PHE	0	-0.006	-0.015	24.676	0.010	0.010	0.000	0.000	0.000	0.000
505	A	506	LEU	0	0.005	0.013	28.048	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	507	VAL	0	-0.041	-0.015	22.673	0.004	0.004	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.035	0.021	25.990	0.002	0.002	0.000	0.000	0.000	0.000
508	A	509	THR	0	0.026	0.022	22.478	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	510	ASP	-1	-0.711	-0.810	25.631	-0.037	-0.037	0.000	0.000	0.000	0.000
510	A	511	GLN	0	0.011	-0.005	26.467	0.002	0.002	0.000	0.000	0.000	0.000
511	A	512	SER	0	-0.105	-0.073	27.911	0.008	0.008	0.000	0.000	0.000	0.000
512	A	513	ARG	1	0.827	0.901	22.285	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	514	LYS	1	0.919	0.975	22.601	0.027	0.027	0.000	0.000	0.000	0.000
514	A	515	VAL	0	0.031	0.015	19.796	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	516	ILE	0	-0.034	-0.018	22.968	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	517	PRO	0	0.001	0.009	23.193	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	518	TYR	0	-0.013	-0.033	25.913	0.010	0.010	0.000	0.000	0.000	0.000
518	A	519	SER	0	0.000	-0.020	29.229	-0.013	-0.013	0.000	0.000	0.000	0.000
519	A	520	VAL	0	-0.001	0.006	30.761	0.010	0.010	0.000	0.000	0.000	0.000
520	A	521	ALA	0	0.013	0.004	32.773	0.007	0.007	0.000	0.000	0.000	0.000
521	A	522	ASN	0	-0.033	0.002	32.851	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	523	ASN	0	0.040	0.017	35.511	0.003	0.003	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.015	-0.001	32.806	0.004	0.004	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.814	-0.887	33.816	-0.056	-0.056	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.025	-0.016	29.068	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	527	ALA	0	-0.010	-0.002	26.429	0.001	0.001	0.000	0.000	0.000	0.000
527	A	528	HIS	1	0.840	0.935	21.827	0.114	0.114	0.000	0.000	0.000	0.000
528	A	529	THR	0	0.024	0.011	26.321	0.001	0.001	0.000	0.000	0.000	0.000
529	A	530	ASN	0	-0.003	0.004	21.808	0.003	0.003	0.000	0.000	0.000	0.000
530	A	531	SER	0	0.018	-0.006	23.427	-0.012	-0.012	0.000	0.000	0.000	0.000
531	A	532	TRP	0	0.030	0.008	19.057	0.003	0.003	0.000	0.000	0.000	0.000
532	A	533	THR	0	-0.010	-0.002	20.462	-0.009	-0.009	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.062	0.022	15.021	0.006	0.006	0.000	0.000	0.000	0.000
534	A	535	HIS	0	0.023	0.029	15.943	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	536	THR	0	0.012	-0.003	18.082	0.001	0.001	0.000	0.000	0.000	0.000
536	A	537	ALA	0	-0.015	-0.014	20.557	0.002	0.002	0.000	0.000	0.000	0.000
537	A	538	LYS	1	0.917	0.956	22.149	0.030	0.030	0.000	0.000	0.000	0.000
538	A	539	VAL	0	0.025	0.018	20.437	0.000	0.000	0.000	0.000	0.000	0.000
539	A	540	ALA	0	-0.038	-0.017	21.714	0.004	0.004	0.000	0.000	0.000	0.000
540	A	541	CYS	0	-0.046	0.016	20.147	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	542	VAL	0	0.043	0.018	20.123	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	543	SER	0	0.005	0.008	18.713	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	544	TRP	0	0.022	-0.009	18.911	-0.028	-0.028	0.000	0.000	0.000	0.000
544	A	545	SER	0	0.027	-0.002	16.842	0.003	0.003	0.000	0.000	0.000	0.000
545	A	546	PRO	0	-0.003	-0.014	18.418	0.035	0.035	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.749	-0.853	17.035	-0.448	-0.448	0.000	0.000	0.000	0.000
547	A	548	ASN	0	-0.054	-0.033	20.559	0.041	0.041	0.000	0.000	0.000	0.000
548	A	549	VAL	0	-0.016	0.002	18.149	0.029	0.029	0.000	0.000	0.000	0.000
549	A	550	ARG	1	0.776	0.871	11.010	0.933	0.933	0.000	0.000	0.000	0.000
550	A	551	LEU	0	0.002	0.006	16.647	0.030	0.030	0.000	0.000	0.000	0.000
551	A	552	ALA	0	-0.004	0.006	14.616	-0.032	-0.032	0.000	0.000	0.000	0.000
552	A	553	THR	0	-0.006	-0.013	15.727	0.022	0.022	0.000	0.000	0.000	0.000
553	A	554	GLY	0	0.058	0.032	15.794	-0.009	-0.009	0.000	0.000	0.000	0.000
554	A	555	SER	0	0.015	0.006	17.771	0.014	0.014	0.000	0.000	0.000	0.000
555	A	556	LEU	0	0.044	-0.001	19.389	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	557	ASP	-1	-0.804	-0.851	17.076	0.049	0.049	0.000	0.000	0.000	0.000
557	A	558	ASN	0	0.026	0.015	16.202	0.053	0.053	0.000	0.000	0.000	0.000
558	A	559	SER	0	-0.092	-0.066	12.753	0.010	0.010	0.000	0.000	0.000	0.000
559	A	560	VAL	0	0.041	0.018	11.741	-0.030	-0.030	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.023	-0.003	11.598	0.056	0.056	0.000	0.000	0.000	0.000
561	A	562	VAL	0	0.003	0.001	10.892	-0.028	-0.028	0.000	0.000	0.000	0.000
562	A	563	TRP	0	-0.001	-0.013	12.857	0.012	0.012	0.000	0.000	0.000	0.000
563	A	564	ASN	0	0.044	-0.002	14.482	-0.028	-0.028	0.000	0.000	0.000	0.000
564	A	565	MET	0	-0.001	-0.002	16.864	0.045	0.045	0.000	0.000	0.000	0.000
565	A	566	ASN	0	0.008	0.007	18.628	0.043	0.043	0.000	0.000	0.000	0.000
566	A	567	LYS	1	0.795	0.892	15.763	0.241	0.241	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.009	0.012	17.446	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.049	-0.042	18.185	0.020	0.020	0.000	0.000	0.000	0.000
569	A	570	ASP	-1	-0.818	-0.876	13.787	-0.205	-0.205	0.000	0.000	0.000	0.000
570	A	571	HIS	0	-0.025	-0.019	10.412	0.064	0.064	0.000	0.000	0.000	0.000
571	A	572	PRO	0	-0.018	0.008	11.780	-0.089	-0.089	0.000	0.000	0.000	0.000
572	A	573	ILE	0	0.035	0.031	6.923	0.115	0.115	0.000	0.000	0.000	0.000
573	A	574	ILE	0	-0.020	-0.021	8.561	-0.023	-0.023	0.000	0.000	0.000	0.000
574	A	575	ILE	0	0.039	0.040	7.306	0.329	0.329	0.000	0.000	0.000	0.000
575	A	576	LYS	1	0.825	0.875	8.848	-0.302	-0.302	0.000	0.000	0.000	0.000
576	A	577	GLY	0	0.011	0.012	10.448	0.067	0.067	0.000	0.000	0.000	0.000
577	A	578	ALA	0	-0.005	0.008	11.341	-0.046	-0.046	0.000	0.000	0.000	0.000
578	A	579	HIS	0	-0.043	-0.031	12.160	-0.080	-0.080	0.000	0.000	0.000	0.000
579	A	580	ALA	0	0.034	0.017	15.130	0.020	0.020	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.025	0.027	16.635	-0.016	-0.016	0.000	0.000	0.000	0.000
581	A	582	SER	0	-0.021	0.001	19.218	-0.012	-0.012	0.000	0.000	0.000	0.000
582	A	583	SER	0	-0.046	-0.035	19.338	0.012	0.012	0.000	0.000	0.000	0.000
583	A	584	VAL	0	-0.008	0.003	15.580	-0.010	-0.010	0.000	0.000	0.000	0.000
584	A	585	ASN	0	-0.016	-0.013	18.981	0.006	0.006	0.000	0.000	0.000	0.000
585	A	586	SER	0	-0.002	-0.017	20.402	-0.003	-0.003	0.000	0.000	0.000	0.000
586	A	587	VAL	0	0.025	-0.001	15.904	-0.009	-0.009	0.000	0.000	0.000	0.000
587	A	588	ILE	0	-0.045	-0.017	17.605	0.022	0.022	0.000	0.000	0.000	0.000
588	A	589	TRP	0	-0.039	-0.002	13.488	-0.056	-0.056	0.000	0.000	0.000	0.000
589	A	590	LEU	0	-0.016	-0.011	16.631	0.042	0.042	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.032	0.024	15.495	-0.025	-0.025	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.843	-0.910	16.060	-0.581	-0.581	0.000	0.000	0.000	0.000
592	A	593	THR	0	-0.030	-0.018	11.645	-0.079	-0.079	0.000	0.000	0.000	0.000
593	A	594	THR	0	-0.013	-0.009	11.220	-0.204	-0.204	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.041	-0.014	11.585	0.107	0.107	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.005	0.016	13.314	-0.037	-0.037	0.000	0.000	0.000	0.000
596	A	597	SER	0	-0.015	-0.030	14.510	0.008	0.008	0.000	0.000	0.000	0.000
597	A	598	ALA	0	0.030	0.011	16.379	0.000	0.000	0.000	0.000	0.000	0.000
598	A	599	GLY	0	0.036	0.012	19.239	0.008	0.008	0.000	0.000	0.000	0.000
599	A	600	GLN	0	0.037	0.012	20.858	-0.007	-0.007	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.769	-0.862	18.314	-0.105	-0.105	0.000	0.000	0.000	0.000
601	A	602	SER	0	-0.063	-0.037	22.010	0.002	0.002	0.000	0.000	0.000	0.000
602	A	603	ASN	0	-0.008	-0.015	18.186	-0.012	-0.012	0.000	0.000	0.000	0.000
603	A	604	ILE	0	0.014	-0.007	18.389	0.002	0.002	0.000	0.000	0.000	0.000
604	A	605	LYS	1	0.808	0.908	13.146	0.151	0.151	0.000	0.000	0.000	0.000
605	A	606	PHE	0	0.037	0.016	13.331	0.005	0.005	0.000	0.000	0.000	0.000
606	A	607	TRP	0	0.009	0.001	7.495	-0.030	-0.030	0.000	0.000	0.000	0.000
607	A	608	ASN	0	-0.017	-0.002	7.969	-0.124	-0.124	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.016	-0.006	6.636	-0.503	-0.503	0.000	0.000	0.000	0.000
609	A	610	PRO	0	0.064	0.038	6.496	0.455	0.455	0.000	0.000	0.000	0.000
610	A	611	PHE	0	-0.003	0.015	9.184	0.021	0.021	0.000	0.000	0.000	0.000

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