FMO DATABASE

FMODB ID: R9528

Calculation Name: 3O4Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O4Z

Chain ID: A

ChEMBL ID:

UniProt ID: P53038

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12038203.486867
FMO2-HF: Nuclear repulsion	11803912.508009
FMO2-HF: Total energy	-234290.978858
FMO2-MP2: Total energy	-234984.305882

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.
-10.498	-4.693	0.414	-2.492	-3.726	-0.002

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 : 0.091 / q_NPA : 0.028

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	LEU	0	-0.003	-0.024	3.204	-3.449	-1.357	0.011	-0.858	-1.245	0.004
4	A	4	GLU	-1	-0.954	-0.991	2.732	-11.222	-7.970	0.405	-1.587	-2.069	-0.006
5	A	5	THR	0	-0.034	-0.015	4.261	0.947	1.185	-0.001	-0.025	-0.212	0.000
6	A	6	LEU	0	0.005	-0.026	6.522	0.481	0.481	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.878	0.959	7.946	1.989	1.989	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.028	-0.010	9.972	0.217	0.217	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.004	0.009	11.807	0.144	0.144	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.035	-0.017	9.822	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.718	-0.791	13.765	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.014	0.004	15.441	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.060	-0.087	17.141	0.050	0.050	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.095	0.040	10.054	0.111	0.111	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.066	-0.034	11.723	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.040	-0.006	12.609	0.115	0.115	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.973	-0.971	11.759	0.445	0.445	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.059	0.015	8.269	0.246	0.246	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.013	8.546	0.514	0.514	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.060	-0.030	10.965	0.120	0.120	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.005	0.006	5.109	-0.615	-0.615	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.019	-0.027	5.692	0.550	0.550	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.926	-0.972	7.992	0.828	0.828	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.066	-0.010	9.357	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.015	0.005	4.212	0.226	0.449	-0.001	-0.022	-0.200	0.000
26	A	26	PRO	0	-0.012	-0.006	8.688	-0.277	-0.277	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.837	0.912	10.119	-0.757	-0.757	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.883	-0.924	8.401	0.660	0.660	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.080	-0.043	12.048	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	-0.008	10.219	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.725	-0.851	9.880	-0.486	-0.486	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.032	-0.008	11.999	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.865	-0.937	10.224	-0.669	-0.669	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.019	7.803	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.048	-0.034	9.299	0.061	0.061	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.009	0.006	12.580	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.058	-0.025	8.883	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.012	-0.003	9.681	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.008	-0.013	12.342	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.934	0.969	15.118	0.464	0.464	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.000	0.009	12.768	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.018	12.409	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.035	-0.004	15.204	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.051	0.032	17.466	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.051	0.026	17.658	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.097	-0.039	19.298	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.009	-0.013	20.410	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.046	-0.060	21.366	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.014	0.010	16.426	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.064	0.028	19.051	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.822	-0.941	20.725	0.212	0.212	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.923	0.967	15.321	-0.598	-0.598	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.029	0.003	15.700	0.063	0.063	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.892	0.967	16.866	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.021	0.003	19.087	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.010	-0.001	13.294	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.027	0.022	14.286	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.920	0.953	15.812	-0.208	-0.208	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.901	0.963	16.795	-0.369	-0.369	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.021	0.014	11.179	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.014	0.001	14.910	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.046	-0.023	17.701	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.894	0.945	16.363	-0.311	-0.311	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.000	0.043	14.731	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.022	0.032	16.802	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.016	-0.023	15.702	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.046	0.017	14.904	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.060	0.024	16.620	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.056	-0.036	20.096	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.009	0.014	17.123	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.024	0.001	18.058	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.024	0.005	20.515	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.067	-0.045	22.556	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.030	0.017	20.956	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.006	-0.010	23.078	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.950	25.640	0.081	0.081	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.141	-0.060	24.867	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.039	23.642	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	SER	-1	-0.707	-0.804	27.688	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.094	-0.050	28.295	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.781	0.857	24.725	0.176	0.176	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.882	-0.934	30.743	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.006	0.001	32.576	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.036	-0.036	31.749	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.004	-0.006	29.737	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.754	-0.873	25.384	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.017	0.013	25.783	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.938	0.971	27.589	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.006	0.022	23.494	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.008	-0.022	19.366	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.020	-0.024	24.172	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.942	-0.978	25.603	0.050	0.050	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.000	0.025	18.708	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.012	23.128	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.795	-0.881	24.736	0.048	0.048	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.787	-0.910	24.458	0.097	0.097	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.058	-0.021	20.423	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.029	-0.016	23.834	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.083	-0.018	26.903	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.056	-0.033	25.078	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.903	-0.954	21.646	0.266	0.266	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.038	-0.010	24.987	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.046	0.014	25.273	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.027	-0.008	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.008	0.008	24.325	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.003	0.000	26.705	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.020	-0.023	21.774	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.007	-0.037	20.161	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.014	0.009	23.772	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.926	1.003	24.096	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.016	0.008	20.065	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.002	-0.004	21.545	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.025	-0.062	23.206	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.051	0.014	23.891	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.005	0.000	25.948	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.914	0.950	28.557	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.024	0.016	27.510	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.815	-0.902	23.951	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.896	0.955	26.229	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.851	-0.935	29.021	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.033	25.889	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.038	0.016	24.360	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.932	0.974	27.368	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.032	-0.026	29.920	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.028	0.005	24.439	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.055	0.023	25.766	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.012	0.007	30.280	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.033	-0.010	33.514	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.031	0.001	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.958	0.972	29.152	0.051	0.051	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.030	0.020	26.213	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.038	0.003	29.062	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.004	-0.007	32.462	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.034	0.000	27.346	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.021	-0.018	28.138	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.046	0.037	31.674	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.037	-0.025	34.586	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.832	0.939	29.471	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.045	-0.017	32.548	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.809	-0.910	35.906	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.019	-0.003	37.736	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.009	0.007	38.667	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.948	0.988	34.401	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.003	-0.033	30.760	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.012	-0.009	34.695	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.036	0.024	36.873	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.059	-0.056	31.449	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.003	-0.006	31.850	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.835	0.921	33.796	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.025	-0.018	32.664	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.042	0.025	27.375	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.018	-0.018	31.350	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.917	0.962	34.039	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.035	0.020	26.858	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.011	-0.014	30.923	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.090	-0.017	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.869	-0.913	33.802	0.099	0.099	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.090	-0.028	30.083	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.006	-0.021	31.112	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.932	-0.964	29.114	0.100	0.100	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.035	-0.014	32.701	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.935	-0.971	35.465	0.060	0.060	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.019	-0.009	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.007	-0.006	32.714	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.092	0.058	35.558	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.006	-0.016	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.008	0.002	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.070	0.034	35.410	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.926	-0.964	36.336	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.021	-0.013	28.353	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.029	0.031	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.015	-0.011	38.194	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.054	-0.045	36.373	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.003	-0.004	36.094	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.004	-0.013	37.870	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.072	-0.045	40.670	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	0.021	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.045	0.018	40.124	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.029	0.029	43.286	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.043	0.021	45.598	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.018	0.004	42.834	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.006	0.003	41.630	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.033	-0.018	42.592	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.883	-0.938	45.608	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.056	-0.036	40.549	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.012	-0.003	37.881	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.013	0.001	41.522	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.022	0.017	45.046	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.931	-0.961	42.880	0.050	0.050	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.011	-0.016	38.294	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.006	-0.015	38.636	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.001	-0.005	43.510	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.083	-0.006	42.463	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.946	0.970	41.424	-0.076	-0.076	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.783	-0.907	46.149	0.049	0.049	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.028	-0.006	41.163	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.023	-0.053	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.070	0.038	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.011	0.001	42.623	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.018	-0.016	39.316	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.001	0.003	41.150	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.059	0.044	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.940	0.978	40.253	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.018	0.012	37.928	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.004	0.002	40.621	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.092	-0.037	43.655	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.008	0.009	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.032	0.021	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.001	-0.004	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.095	0.045	43.727	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.002	-0.017	45.542	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.810	-0.937	41.114	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.107	-0.046	44.549	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.944	0.977	46.651	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.908	0.979	44.030	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.052	0.018	41.906	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.033	0.022	45.948	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.015	-0.003	49.381	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.794	0.889	48.520	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.003	-0.001	44.192	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.018	0.014	48.152	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.010	0.004	49.413	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.028	-0.009	51.058	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.057	0.032	49.358	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.053	0.013	51.634	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	0.023	0.014	54.015	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.081	-0.028	53.033	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.076	-0.038	52.562	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.034	0.004	55.918	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.021	-0.007	58.555	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.012	-0.025	61.610	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.849	-0.935	62.108	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.023	-0.026	57.138	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.005	-0.003	59.258	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.025	-0.004	60.295	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.751	-0.879	56.136	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.009	-0.004	55.737	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.950	0.977	56.299	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.819	0.927	56.201	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.017	-0.003	51.097	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.017	-0.015	52.804	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.864	0.948	54.954	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.759	0.879	49.586	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.005	-0.010	47.596	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.791	-0.905	51.867	0.017	0.017	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.015	-0.015	53.783	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.759	-0.828	55.832	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.848	0.936	50.099	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.070	-0.038	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.017	0.017	53.674	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.006	0.001	56.697	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.096	0.029	58.796	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.012	0.017	58.009	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.017	0.011	55.531	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.035	0.003	58.273	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.054	-0.032	61.313	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.914	-0.936	56.542	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.098	-0.042	58.552	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.041	0.009	60.713	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.014	0.008	61.769	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.094	0.046	63.549	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.034	0.020	64.655	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.002	-0.005	57.740	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.891	0.935	62.178	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.771	-0.905	63.571	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.003	-0.008	60.529	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.010	-0.010	58.273	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.003	0.003	61.486	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.905	0.971	64.647	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.086	-0.029	58.424	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.060	-0.008	58.972	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.036	0.029	62.054	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.113	0.028	63.864	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.024	0.001	62.404	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.065	-0.090	61.123	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.004	0.004	63.873	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.044	0.009	67.036	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.965	0.982	61.164	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.024	-0.018	60.717	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.049	0.038	66.668	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.002	0.016	69.405	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.017	-0.020	66.595	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.023	-0.027	67.802	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.041	0.032	70.318	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.013	-0.014	71.170	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.907	0.966	67.601	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.014	-0.004	71.813	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.025	-0.008	74.862	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-1.039	-1.017	72.681	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.018	0.003	74.031	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.013	0.008	73.289	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.871	-0.935	69.962	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.695	-0.855	73.035	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.934	-0.955	67.646	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.028	-0.033	67.383	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.795	-0.888	69.892	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.017	0.012	72.145	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.868	0.924	63.938	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.039	-0.040	69.451	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.031	-0.001	70.636	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.844	-0.908	69.082	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.007	-0.004	65.251	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.003	0.000	69.602	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.036	0.029	72.550	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.012	-0.044	67.489	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.008	-0.010	65.052	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.005	-0.008	70.747	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.025	-0.010	73.466	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.110	-0.058	69.952	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.061	-0.068	66.538	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.066	-0.004	70.802	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.012	-0.035	73.927	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.018	-0.002	77.007	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.064	0.026	79.582	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.081	0.055	72.874	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.881	0.944	76.970	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.892	-0.953	78.718	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.976	-0.989	77.668	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.024	-0.011	75.079	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.044	-0.017	78.880	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.019	-0.009	82.159	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.859	-0.921	77.431	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.871	-0.940	80.745	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.788	0.906	72.739	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.015	0.007	78.462	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.048	0.019	79.785	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.001	-0.007	81.007	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.064	0.015	79.487	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.025	0.015	80.347	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.030	-0.014	83.068	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.863	0.928	78.916	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.763	0.864	77.345	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.026	-0.025	82.421	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.024	-0.001	85.467	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.026	0.027	81.451	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.003	-0.020	83.784	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.907	-0.939	79.335	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.867	0.912	82.900	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.878	-0.939	78.735	0.004	0.004	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.014	0.009	79.807	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.899	0.967	80.771	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.810	-0.907	82.935	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.831	0.899	76.155	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.023	0.006	80.398	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	MET	0	0.027	0.016	81.701	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.040	-0.007	78.474	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.036	0.004	76.496	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.010	-0.001	80.379	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.861	0.939	83.350	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.058	-0.020	77.407	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.037	-0.016	77.638	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.035	0.021	81.451	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.036	0.022	84.924	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.066	-0.032	88.255	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.032	-0.023	86.897	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.029	0.011	88.629	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.942	0.968	90.464	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.031	-0.032	87.681	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.947	-0.962	89.980	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.038	-0.031	87.004	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.902	-0.938	87.020	0.007	0.007	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.050	-0.017	79.498	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.933	0.943	80.344	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.013	0.022	74.882	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.039	-0.024	75.235	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.007	0.036	71.646	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.057	-0.024	68.555	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	0.012	0.014	70.783	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.039	-0.015	66.793	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.924	0.950	69.397	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.001	0.009	66.047	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.795	-0.899	64.443	0.027	0.027	0.000	0.000	0.000	0.000
373	A	373	SER	0	-0.013	-0.011	67.163	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.038	-0.005	60.837	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.012	-0.032	61.551	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.833	-0.909	59.642	0.034	0.034	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.860	-0.930	57.976	0.033	0.033	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.820	0.894	53.074	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.019	0.029	53.552	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.066	-0.040	51.781	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.856	-0.934	53.438	0.042	0.042	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.008	-0.012	49.432	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.004	-0.006	50.656	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	SER	0	0.021	0.017	53.465	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.025	0.013	51.453	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.883	0.955	47.971	-0.049	-0.049	0.000	0.000	0.000	0.000
387	A	428	ARG	1	0.986	1.001	51.083	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	429	GLU	-1	-0.887	-0.947	52.863	0.033	0.033	0.000	0.000	0.000	0.000
389	A	430	ILE	0	0.034	0.012	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	431	VAL	0	0.058	0.017	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	432	LYS	1	0.879	0.943	54.854	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.837	0.906	47.415	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	434	ILE	0	0.000	0.028	50.049	0.000	0.000	0.000	0.000	0.000	0.000
394	A	435	VAL	0	0.022	0.001	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	PHE	0	0.012	0.006	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.069	0.025	50.330	0.002	0.002	0.000	0.000	0.000	0.000
397	A	438	LYS	1	0.967	0.988	44.402	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	439	ASP	-1	-0.901	-0.974	47.656	0.026	0.026	0.000	0.000	0.000	0.000
399	A	440	LEU	0	-0.027	-0.002	50.533	0.001	0.001	0.000	0.000	0.000	0.000
400	A	441	MET	0	-0.005	0.009	53.300	0.000	0.000	0.000	0.000	0.000	0.000
401	A	442	LYS	1	1.005	1.000	45.977	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.935	-0.973	52.404	0.032	0.032	0.000	0.000	0.000	0.000
403	A	444	TYR	0	-0.002	-0.042	54.750	0.001	0.001	0.000	0.000	0.000	0.000
404	A	445	GLU	-1	-0.905	-0.939	53.658	0.019	0.019	0.000	0.000	0.000	0.000
405	A	446	LYS	1	0.873	0.958	49.981	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	447	THR	0	-0.058	-0.111	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	448	GLY	0	0.179	0.121	59.991	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	449	GLU	-1	-0.939	-0.970	57.252	0.026	0.026	0.000	0.000	0.000	0.000
409	A	450	SER	0	-0.066	-0.018	56.015	0.002	0.002	0.000	0.000	0.000	0.000
410	A	451	ARG	1	0.673	0.883	56.726	-0.025	-0.025	0.000	0.000	0.000	0.000
411	A	452	LYS	1	0.929	0.962	53.330	-0.033	-0.033	0.000	0.000	0.000	0.000
412	A	453	ALA	0	0.043	0.019	58.435	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	454	PRO	0	0.005	0.014	60.878	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	455	LEU	0	0.059	-0.003	61.515	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	ILE	0	-0.038	0.008	63.220	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	457	PRO	0	-0.050	-0.027	60.373	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	458	LEU	0	0.066	0.031	57.439	0.000	0.000	0.000	0.000	0.000	0.000
418	A	459	LEU	0	0.027	0.035	60.155	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	LYS	1	0.889	0.948	62.719	-0.018	-0.018	0.000	0.000	0.000	0.000
420	A	461	GLN	0	-0.038	-0.013	55.053	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	462	THR	0	0.007	-0.004	58.762	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	463	VAL	0	-0.006	0.010	60.016	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	464	LYS	1	0.898	0.956	55.844	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	465	LEU	0	-0.042	-0.026	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	ILE	0	0.053	0.027	57.519	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	467	ARG	1	0.817	0.893	59.426	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	468	GLN	0	-0.115	-0.044	55.268	0.000	0.000	0.000	0.000	0.000	0.000
428	A	469	LYN	0	-0.067	-0.023	51.548	0.000	0.000	0.000	0.000	0.000	0.000
429	A	470	ALA	0	-0.001	0.146	56.449	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	471	ASP	-1	-0.532	-0.997	54.771	0.001	0.001	0.000	0.000	0.000	0.000
431	A	472	PHE	0	0.102	-0.026	53.394	0.000	0.000	0.000	0.000	0.000	0.000
432	A	473	GLN	0	-0.142	-0.099	53.803	0.000	0.000	0.000	0.000	0.000	0.000
433	A	474	LEU	0	-0.120	-0.060	50.057	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	475	GLU	-1	-0.923	-0.962	47.132	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	476	VAL	0	-0.145	0.084	51.926	0.002	0.002	0.000	0.000	0.000	0.000
436	A	477	GLY	0	0.069	0.037	54.597	0.001	0.001	0.000	0.000	0.000	0.000
437	A	478	TYR	0	0.023	0.012	52.346	0.000	0.000	0.000	0.000	0.000	0.000
438	A	479	TYR	0	0.042	0.005	48.524	0.003	0.003	0.000	0.000	0.000	0.000
439	A	480	ALA	0	0.005	0.021	55.274	0.001	0.001	0.000	0.000	0.000	0.000
440	A	481	GLN	0	0.041	0.027	58.592	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	GLY	0	0.017	0.009	57.836	0.001	0.001	0.000	0.000	0.000	0.000
442	A	483	ILE	0	-0.012	-0.015	55.864	0.001	0.001	0.000	0.000	0.000	0.000
443	A	484	LEU	0	0.011	0.003	59.562	0.001	0.001	0.000	0.000	0.000	0.000
444	A	485	SER	0	-0.006	-0.009	61.760	0.001	0.001	0.000	0.000	0.000	0.000
445	A	486	SER	0	0.011	-0.004	59.966	0.001	0.001	0.000	0.000	0.000	0.000
446	A	487	ILE	0	-0.044	-0.028	61.854	0.001	0.001	0.000	0.000	0.000	0.000
447	A	488	VAL	0	-0.037	-0.026	64.583	0.000	0.000	0.000	0.000	0.000	0.000
448	A	489	CYS	0	0.005	0.000	65.398	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	LEU	0	-0.027	0.020	62.942	0.001	0.001	0.000	0.000	0.000	0.000
450	A	491	ASN	0	0.083	0.040	66.750	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	492	ASN	0	-0.062	0.009	67.898	0.002	0.002	0.000	0.000	0.000	0.000
452	A	493	GLU	-1	-0.879	-0.949	64.347	0.023	0.023	0.000	0.000	0.000	0.000
453	A	494	PHE	0	-0.062	-0.029	63.094	0.001	0.001	0.000	0.000	0.000	0.000
454	A	495	ASP	-1	-0.870	-0.989	68.731	0.019	0.019	0.000	0.000	0.000	0.000
455	A	496	GLU	-1	-0.806	-0.864	66.122	0.021	0.021	0.000	0.000	0.000	0.000
456	A	497	PRO	0	0.035	-0.008	70.706	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	498	LEU	0	-0.044	-0.038	71.494	0.000	0.000	0.000	0.000	0.000	0.000
458	A	499	PHE	0	0.118	0.052	67.007	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	500	GLU	-1	-0.753	-0.832	70.602	0.011	0.011	0.000	0.000	0.000	0.000
460	A	501	GLN	0	-0.005	-0.017	72.254	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	502	TRP	0	0.046	0.023	66.404	0.000	0.000	0.000	0.000	0.000	0.000
462	A	503	ARG	1	0.781	0.896	67.590	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	504	ILE	0	0.011	0.003	68.505	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	505	ASN	0	-0.047	-0.014	68.001	0.000	0.000	0.000	0.000	0.000	0.000
465	A	506	ALA	0	0.035	0.029	64.085	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	507	LEU	0	0.007	0.008	65.323	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	508	THR	0	-0.011	-0.022	67.380	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	509	SER	0	-0.055	-0.071	64.619	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	510	ILE	0	0.000	0.009	61.873	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	511	LEU	0	0.013	0.007	64.189	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	512	VAL	0	-0.042	-0.007	67.117	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	513	VAL	0	-0.029	-0.011	60.813	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	514	LEU	0	-0.048	-0.011	59.396	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	515	PRO	0	0.059	0.046	63.674	0.000	0.000	0.000	0.000	0.000	0.000
475	A	516	GLU	-1	-0.904	-0.955	63.389	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	517	LYN	0	-0.094	-0.047	60.167	0.000	0.000	0.000	0.000	0.000	0.000
477	A	518	VAL	0	-0.010	-0.024	65.063	0.001	0.001	0.000	0.000	0.000	0.000
478	A	519	ASN	0	-0.021	-0.001	66.591	0.000	0.000	0.000	0.000	0.000	0.000
479	A	520	GLY	0	0.015	0.006	65.815	0.000	0.000	0.000	0.000	0.000	0.000
480	A	521	ALA	0	0.015	0.001	66.885	0.001	0.001	0.000	0.000	0.000	0.000
481	A	522	ILE	0	0.029	-0.004	68.681	0.001	0.001	0.000	0.000	0.000	0.000
482	A	523	ASN	0	-0.021	-0.008	68.450	0.000	0.000	0.000	0.000	0.000	0.000
483	A	524	ILE	0	-0.044	-0.010	65.511	0.000	0.000	0.000	0.000	0.000	0.000
484	A	525	LEU	0	-0.024	-0.003	69.999	0.001	0.001	0.000	0.000	0.000	0.000
485	A	526	PHE	0	-0.052	-0.021	73.455	0.000	0.000	0.000	0.000	0.000	0.000
486	A	527	ASN	0	0.008	-0.010	70.435	0.000	0.000	0.000	0.000	0.000	0.000
487	A	528	SER	0	-0.010	0.016	68.773	0.000	0.000	0.000	0.000	0.000	0.000
488	A	529	GLU	-1	-0.930	-0.971	70.888	0.009	0.009	0.000	0.000	0.000	0.000
489	A	530	LEU	0	-0.005	-0.002	70.005	0.001	0.001	0.000	0.000	0.000	0.000
490	A	531	SER	0	-0.021	-0.018	73.134	0.000	0.000	0.000	0.000	0.000	0.000
491	A	532	LEU	0	0.007	0.015	75.647	0.000	0.000	0.000	0.000	0.000	0.000
492	A	533	GLN	0	0.028	0.010	74.988	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	534	GLN	0	0.048	0.027	70.337	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	535	ARG	1	0.932	0.978	73.548	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	536	MET	0	-0.039	-0.009	75.688	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	537	SER	0	-0.004	-0.043	73.169	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	538	LEU	0	0.016	0.028	70.407	0.000	0.000	0.000	0.000	0.000	0.000
498	A	539	LEU	0	0.016	0.001	73.152	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	540	SER	0	-0.033	-0.027	75.819	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	541	ALA	0	-0.011	0.008	70.932	0.000	0.000	0.000	0.000	0.000	0.000
501	A	542	LEU	0	0.010	0.019	72.177	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	543	GLY	0	0.026	0.015	74.118	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	544	LEU	0	-0.019	-0.021	73.929	0.000	0.000	0.000	0.000	0.000	0.000
504	A	545	SER	0	-0.003	-0.011	70.757	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	546	ALA	0	0.031	0.020	72.580	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	547	ARG	1	0.862	0.913	75.155	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	548	GLU	-1	-0.797	-0.879	69.770	0.003	0.003	0.000	0.000	0.000	0.000
508	A	549	LEU	0	-0.041	-0.011	68.993	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	550	ARG	1	0.783	0.905	72.743	0.002	0.002	0.000	0.000	0.000	0.000
510	A	551	GLY	0	0.033	0.023	75.036	0.000	0.000	0.000	0.000	0.000	0.000
511	A	552	LEU	0	-0.048	-0.040	75.779	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	553	ASP	-1	-0.913	-0.945	76.656	0.003	0.003	0.000	0.000	0.000	0.000
513	A	611	THR	0	0.050	0.031	73.865	0.000	0.000	0.000	0.000	0.000	0.000
514	A	612	GLN	0	-0.038	-0.032	71.372	0.000	0.000	0.000	0.000	0.000	0.000
515	A	613	ASN	0	0.019	0.022	73.772	0.001	0.001	0.000	0.000	0.000	0.000
516	A	614	ARG	1	0.891	0.930	65.862	0.002	0.002	0.000	0.000	0.000	0.000
517	A	615	PHE	0	0.046	0.024	71.424	0.000	0.000	0.000	0.000	0.000	0.000
518	A	616	ARG	1	0.904	0.973	73.974	0.006	0.006	0.000	0.000	0.000	0.000
519	A	617	LYS	1	0.889	0.951	66.424	0.008	0.008	0.000	0.000	0.000	0.000
520	A	618	TYR	-1	-0.835	-0.932	66.740	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	619	ALA	0	0.005	0.018	72.571	0.001	0.001	0.000	0.000	0.000	0.000
522	A	620	GLY	0	0.041	0.012	76.193	0.001	0.001	0.000	0.000	0.000	0.000
523	A	621	LEU	0	-0.022	-0.016	69.485	0.000	0.000	0.000	0.000	0.000	0.000
524	A	622	PHE	0	-0.028	-0.020	71.105	0.001	0.001	0.000	0.000	0.000	0.000
525	A	623	PHE	0	-0.009	-0.024	75.204	0.001	0.001	0.000	0.000	0.000	0.000
526	A	624	TYR	0	-0.014	-0.011	77.612	0.000	0.000	0.000	0.000	0.000	0.000
527	A	625	PRO	0	-0.003	0.012	74.392	0.000	0.000	0.000	0.000	0.000	0.000
528	A	626	LEU	0	0.015	0.007	77.070	0.000	0.000	0.000	0.000	0.000	0.000
529	A	627	ALA	0	0.024	0.025	79.301	0.000	0.000	0.000	0.000	0.000	0.000
530	A	628	HIS	0	0.010	-0.003	79.504	0.000	0.000	0.000	0.000	0.000	0.000
531	A	629	GLY	0	0.053	0.038	80.369	0.000	0.000	0.000	0.000	0.000	0.000
532	A	630	TRP	0	-0.049	-0.038	81.048	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	LEU	0	0.014	-0.007	84.453	0.000	0.000	0.000	0.000	0.000	0.000
534	A	632	ASN	0	-0.030	-0.026	81.215	0.000	0.000	0.000	0.000	0.000	0.000
535	A	633	GLY	0	-0.017	0.000	83.462	0.000	0.000	0.000	0.000	0.000	0.000
536	A	634	ILE	0	0.040	0.041	84.499	0.000	0.000	0.000	0.000	0.000	0.000
537	A	635	ASP	-1	-0.950	-0.984	84.774	0.005	0.005	0.000	0.000	0.000	0.000
538	A	636	VAL	0	-0.023	-0.013	79.496	0.001	0.001	0.000	0.000	0.000	0.000
539	A	637	GLY	0	0.018	-0.019	79.844	0.000	0.000	0.000	0.000	0.000	0.000
540	A	638	THR	0	-0.001	0.006	80.897	0.000	0.000	0.000	0.000	0.000	0.000
541	A	639	TYR	0	-0.053	-0.046	83.210	0.001	0.001	0.000	0.000	0.000	0.000
542	A	640	ASN	0	0.057	0.041	85.882	0.000	0.000	0.000	0.000	0.000	0.000
543	A	641	GLN	0	0.101	0.069	87.259	0.000	0.000	0.000	0.000	0.000	0.000
544	A	642	LEU	0	0.001	-0.010	83.959	0.000	0.000	0.000	0.000	0.000	0.000
545	A	643	PHE	0	0.028	0.005	79.209	0.000	0.000	0.000	0.000	0.000	0.000
546	A	644	LYS	1	0.868	0.949	84.147	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	645	SER	0	0.053	0.009	86.057	0.000	0.000	0.000	0.000	0.000	0.000
548	A	646	HIS	0	-0.053	-0.006	78.998	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	647	TYR	0	-0.002	-0.031	79.598	0.000	0.000	0.000	0.000	0.000	0.000
550	A	648	LEU	0	0.031	0.024	82.645	0.000	0.000	0.000	0.000	0.000	0.000
551	A	649	THR	0	0.021	-0.001	83.987	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	650	THR	0	-0.095	-0.038	78.684	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	651	LEU	0	0.067	0.038	80.987	0.000	0.000	0.000	0.000	0.000	0.000
554	A	652	ARG	1	0.909	0.954	82.387	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	653	ILE	0	-0.074	-0.043	79.846	0.000	0.000	0.000	0.000	0.000	0.000
556	A	654	ILE	0	0.044	0.015	76.924	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.009	-0.008	80.117	0.000	0.000	0.000	0.000	0.000	0.000
558	A	656	SER	0	-0.024	-0.011	83.093	0.000	0.000	0.000	0.000	0.000	0.000
559	A	657	CYS	0	-0.061	-0.012	78.407	0.000	0.000	0.000	0.000	0.000	0.000
560	A	658	ALA	0	-0.029	-0.009	79.522	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	659	ASN	0	0.046	-0.001	80.461	0.000	0.000	0.000	0.000	0.000	0.000
562	A	660	PRO	0	-0.113	-0.048	80.792	0.000	0.000	0.000	0.000	0.000	0.000
563	A	661	VAL	0	0.014	-0.020	78.269	0.000	0.000	0.000	0.000	0.000	0.000
564	A	662	HIS	0	-0.017	-0.017	78.191	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	663	ASP	-1	-0.784	-0.867	80.180	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	664	PHE	0	0.027	-0.005	82.882	0.000	0.000	0.000	0.000	0.000	0.000
567	A	665	GLU	-1	-0.899	-0.932	84.528	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	666	SER	0	0.038	0.009	84.114	0.000	0.000	0.000	0.000	0.000	0.000
569	A	667	MET	0	-0.075	-0.025	79.308	0.001	0.001	0.000	0.000	0.000	0.000
570	A	668	THR	0	0.014	0.003	85.022	0.001	0.001	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.913	-0.926	88.530	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	670	LEU	0	0.009	-0.010	83.689	0.000	0.000	0.000	0.000	0.000	0.000
573	A	671	MET	0	-0.009	0.008	86.271	0.001	0.001	0.000	0.000	0.000	0.000
574	A	672	ASN	0	0.009	-0.007	88.491	0.000	0.000	0.000	0.000	0.000	0.000
575	A	673	HIS	0	0.013	0.022	90.284	0.001	0.001	0.000	0.000	0.000	0.000
576	A	674	ILE	0	0.009	0.006	85.467	0.000	0.000	0.000	0.000	0.000	0.000
577	A	675	ILE	0	-0.066	-0.039	89.720	0.000	0.000	0.000	0.000	0.000	0.000
578	A	676	SER	0	-0.033	-0.021	92.065	0.000	0.000	0.000	0.000	0.000	0.000
579	A	677	SER	0	0.020	0.018	91.305	0.000	0.000	0.000	0.000	0.000	0.000
580	A	678	ALA	0	-0.025	-0.026	90.982	0.000	0.000	0.000	0.000	0.000	0.000
581	A	679	ILE	0	-0.048	-0.026	92.605	0.000	0.000	0.000	0.000	0.000	0.000
582	A	680	GLU	-1	-0.948	-0.962	96.254	0.001	0.001	0.000	0.000	0.000	0.000
583	A	681	GLU	-1	-0.875	-0.950	91.261	0.004	0.004	0.000	0.000	0.000	0.000
584	A	682	GLY	0	-0.030	0.022	94.886	0.000	0.000	0.000	0.000	0.000	0.000
585	A	683	ILE	0	-0.111	-0.038	89.128	0.000	0.000	0.000	0.000	0.000	0.000
586	A	684	SER	0	-0.013	-0.011	91.421	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	LEU	0	0.009	0.001	88.038	0.000	0.000	0.000	0.000	0.000	0.000
588	A	686	ASN	0	-0.016	-0.029	86.684	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	LYS	1	0.872	0.950	87.894	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	688	GLY	0	0.045	0.022	83.865	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)