FMO DATABASE

FMODB ID: 2K1NR

Calculation Name: 3WVF-A-Xray309

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3WVF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1R4M9

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7764301.203316
FMO2-HF: Nuclear repulsion	7586463.231056
FMO2-HF: Total energy	-177837.97226
FMO2-MP2: Total energy	-178355.171981

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:55:ACE )

Summations of interaction energy for fragment #1(A:55:ACE )

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.
-0.943	0.133	0.002	-0.477	-0.6	0

Interaction energy analysis for fragmet #1(A:55:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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].
3	A	57	GLN	0	0.022	0.013	3.804	1.075	1.913	-0.007	-0.408	-0.422
4	A	58	GLY	0	0.039	0.013	7.117	0.024	0.024	0.000	0.000	0.000
5	A	59	LYS	1	0.946	0.994	10.632	0.469	0.469	0.000	0.000	0.000
6	A	60	LEU	0	0.003	0.005	8.774	-0.072	-0.072	0.000	0.000	0.000
7	A	61	ILE	0	0.000	0.009	12.470	0.047	0.047	0.000	0.000	0.000
8	A	62	SER	0	-0.017	-0.010	14.896	0.010	0.010	0.000	0.000	0.000
9	A	63	VAL	0	0.016	0.003	17.381	-0.002	-0.002	0.000	0.000	0.000
10	A	64	LYS	1	0.900	0.963	19.287	0.051	0.051	0.000	0.000	0.000
11	A	65	THR	0	0.023	-0.001	22.076	-0.002	-0.002	0.000	0.000	0.000
12	A	66	ASP	-1	-0.842	-0.926	24.856	-0.019	-0.019	0.000	0.000	0.000
13	A	67	VAL	0	-0.024	0.000	24.369	0.006	0.006	0.000	0.000	0.000
14	A	68	LEU	0	-0.029	-0.002	19.385	0.008	0.008	0.000	0.000	0.000
15	A	69	ASP	-1	-0.925	-0.955	19.125	-0.043	-0.043	0.000	0.000	0.000
16	A	70	LEU	0	0.050	0.026	15.152	0.014	0.014	0.000	0.000	0.000
17	A	71	THR	0	-0.022	-0.012	11.537	-0.004	-0.004	0.000	0.000	0.000
18	A	72	ILE	0	0.012	0.004	11.121	0.005	0.005	0.000	0.000	0.000
19	A	73	ASN	0	0.003	0.008	6.472	0.017	0.017	0.000	0.000	0.000
20	A	74	THR	0	0.024	-0.005	9.440	-0.054	-0.054	0.000	0.000	0.000
21	A	75	ARG	1	0.816	0.904	6.366	1.207	1.207	0.000	0.000	0.000
22	A	76	GLY	0	0.009	-0.007	7.361	-0.440	-0.440	0.000	0.000	0.000
23	A	77	GLY	0	-0.004	0.003	9.254	0.185	0.185	0.000	0.000	0.000
24	A	78	ASP	-1	-0.793	-0.892	5.712	-1.288	-1.288	0.000	0.000	0.000
25	A	79	VAL	0	0.000	-0.017	8.573	-0.008	-0.008	0.000	0.000	0.000
26	A	80	GLU	-1	-0.895	-0.957	5.890	-0.486	-0.486	0.000	0.000	0.000
27	A	81	GLN	0	0.019	0.008	8.974	0.121	0.121	0.000	0.000	0.000
28	A	82	ALA	0	0.011	-0.002	12.573	-0.044	-0.044	0.000	0.000	0.000
29	A	83	LEU	0	0.003	-0.003	15.827	0.025	0.025	0.000	0.000	0.000
30	A	84	LEU	0	-0.006	-0.008	19.238	-0.014	-0.014	0.000	0.000	0.000
31	A	85	PRO	0	-0.029	-0.024	22.390	0.005	0.005	0.000	0.000	0.000
32	A	86	ALA	0	-0.014	0.008	25.316	0.001	0.001	0.000	0.000	0.000
33	A	87	TYR	0	-0.039	-0.025	25.483	0.003	0.003	0.000	0.000	0.000
34	A	88	PRO	0	0.019	0.016	25.980	0.003	0.003	0.000	0.000	0.000
35	A	89	LYS	1	0.956	0.981	21.946	-0.086	-0.086	0.000	0.000	0.000
36	A	90	GLU	-1	-0.952	-0.981	25.638	0.069	0.069	0.000	0.000	0.000
37	A	91	LEU	0	0.021	0.000	28.726	-0.006	-0.006	0.000	0.000	0.000
38	A	92	ASN	0	-0.019	-0.013	32.468	-0.001	-0.001	0.000	0.000	0.000
39	A	93	SER	0	0.019	0.023	28.484	0.000	0.000	0.000	0.000	0.000
40	A	94	THR	0	-0.008	-0.014	29.056	-0.004	-0.004	0.000	0.000	0.000
41	A	95	GLN	0	-0.023	-0.015	22.940	0.000	0.000	0.000	0.000	0.000
42	A	96	PRO	0	0.032	0.039	22.477	0.003	0.003	0.000	0.000	0.000
43	A	97	PHE	0	0.004	0.002	20.680	0.009	0.009	0.000	0.000	0.000
44	A	98	GLN	0	-0.006	0.004	15.050	-0.014	-0.014	0.000	0.000	0.000
45	A	99	LEU	0	-0.043	-0.015	16.936	0.015	0.015	0.000	0.000	0.000
46	A	100	LEU	0	-0.036	-0.006	11.984	0.022	0.022	0.000	0.000	0.000
47	A	101	GLU	-1	-0.825	-0.930	12.203	0.206	0.206	0.000	0.000	0.000
48	A	102	THR	0	-0.025	-0.006	6.921	0.147	0.147	0.000	0.000	0.000
49	A	103	SER	0	-0.012	-0.004	9.657	-0.080	-0.080	0.000	0.000	0.000
50	A	104	PRO	0	-0.042	-0.026	10.633	0.108	0.108	0.000	0.000	0.000
51	A	105	GLN	0	-0.021	0.002	12.495	0.008	0.008	0.000	0.000	0.000
52	A	106	PHE	0	-0.018	-0.020	12.840	0.008	0.008	0.000	0.000	0.000
53	A	107	ILE	0	0.006	0.009	5.495	0.093	0.093	0.000	0.000	0.000
54	A	108	TYR	0	-0.024	-0.063	9.970	-0.026	-0.026	0.000	0.000	0.000
55	A	109	GLN	0	-0.022	-0.026	5.015	0.109	0.109	0.000	0.000	0.000
56	A	110	ALA	0	0.033	0.014	9.240	0.023	0.023	0.000	0.000	0.000
57	A	111	GLN	0	-0.024	-0.020	4.103	0.144	0.234	0.000	-0.012	-0.078
58	A	112	SER	0	0.010	0.014	9.237	0.082	0.082	0.000	0.000	0.000
59	A	113	GLY	0	0.026	0.019	10.461	-0.128	-0.128	0.000	0.000	0.000
60	A	114	LEU	0	-0.038	-0.019	12.547	0.076	0.076	0.000	0.000	0.000
61	A	115	THR	0	0.028	0.021	13.056	-0.033	-0.033	0.000	0.000	0.000
62	A	116	GLY	0	0.038	0.004	14.709	0.017	0.017	0.000	0.000	0.000
63	A	117	ARG	1	0.905	0.945	17.201	0.085	0.085	0.000	0.000	0.000
64	A	118	ASP	-1	-0.770	-0.867	19.283	-0.138	-0.138	0.000	0.000	0.000
65	A	119	GLY	0	-0.004	0.017	16.234	-0.012	-0.012	0.000	0.000	0.000
66	A	120	PRO	0	0.032	0.005	14.186	-0.015	-0.015	0.000	0.000	0.000
67	A	121	ASP	-1	-0.772	-0.899	10.083	-0.669	-0.669	0.000	0.000	0.000
68	A	122	ASN	0	-0.094	-0.046	10.168	-0.026	-0.026	0.000	0.000	0.000
69	A	123	PRO	0	0.028	0.006	9.128	-0.013	-0.013	0.000	0.000	0.000
70	A	124	ALA	0	-0.031	-0.010	11.255	0.016	0.016	0.000	0.000	0.000
71	A	125	ASN	0	-0.089	-0.045	14.315	0.044	0.044	0.000	0.000	0.000
72	A	126	GLY	0	0.003	0.017	13.650	0.005	0.005	0.000	0.000	0.000
73	A	127	PRO	0	-0.064	-0.044	9.788	-0.065	-0.065	0.000	0.000	0.000
74	A	128	ARG	1	0.837	0.915	5.169	1.584	1.584	0.000	0.000	0.000
75	A	129	PRO	0	-0.003	0.021	9.056	-0.074	-0.074	0.000	0.000	0.000
76	A	130	LEU	0	-0.055	-0.037	11.103	-0.128	-0.128	0.000	0.000	0.000
77	A	131	TYR	0	-0.029	-0.008	12.173	0.129	0.129	0.000	0.000	0.000
78	A	132	ASN	0	-0.012	-0.005	14.905	-0.033	-0.033	0.000	0.000	0.000
79	A	133	VAL	0	-0.020	-0.028	16.423	0.005	0.005	0.000	0.000	0.000
80	A	134	GLU	-1	-0.910	-0.956	19.130	-0.146	-0.146	0.000	0.000	0.000
81	A	135	LYS	1	0.899	0.963	21.135	0.125	0.125	0.000	0.000	0.000
82	A	136	ASP	-1	-0.858	-0.934	18.541	-0.215	-0.215	0.000	0.000	0.000
83	A	137	ALA	0	-0.030	-0.011	18.837	0.002	0.002	0.000	0.000	0.000
84	A	138	TYR	0	-0.028	-0.019	19.307	0.003	0.003	0.000	0.000	0.000
85	A	139	VAL	0	0.016	0.002	22.510	0.006	0.006	0.000	0.000	0.000
86	A	140	LEU	0	-0.028	-0.003	25.275	-0.001	-0.001	0.000	0.000	0.000
87	A	141	ALA	0	0.015	0.012	27.451	0.005	0.005	0.000	0.000	0.000
88	A	142	GLU	-1	-0.923	-0.979	31.031	-0.029	-0.029	0.000	0.000	0.000
89	A	143	GLY	0	0.002	0.014	34.172	0.003	0.003	0.000	0.000	0.000
90	A	144	GLN	0	-0.006	-0.013	29.835	-0.003	-0.003	0.000	0.000	0.000
91	A	145	ASN	0	-0.023	-0.012	31.672	0.004	0.004	0.000	0.000	0.000
92	A	146	GLU	-1	-0.900	-0.960	27.238	-0.064	-0.064	0.000	0.000	0.000
93	A	147	LEU	0	0.018	0.007	22.949	-0.001	-0.001	0.000	0.000	0.000
94	A	148	GLN	0	-0.025	-0.007	23.533	-0.009	-0.009	0.000	0.000	0.000
95	A	149	VAL	0	-0.010	-0.017	18.351	0.001	0.001	0.000	0.000	0.000
96	A	150	PRO	0	-0.014	0.007	19.384	-0.020	-0.020	0.000	0.000	0.000
97	A	151	MET	0	-0.026	-0.004	13.692	-0.012	-0.012	0.000	0.000	0.000
98	A	152	THR	0	0.010	0.004	18.478	-0.012	-0.012	0.000	0.000	0.000
99	A	153	TYR	0	0.022	0.003	16.258	-0.033	-0.033	0.000	0.000	0.000
100	A	154	THR	0	0.014	0.014	18.383	0.021	0.021	0.000	0.000	0.000
101	A	155	ASP	-1	-0.819	-0.902	19.367	-0.224	-0.224	0.000	0.000	0.000
102	A	156	ALA	0	-0.006	-0.019	20.578	0.018	0.018	0.000	0.000	0.000
103	A	157	ALA	0	-0.048	-0.022	22.968	0.015	0.015	0.000	0.000	0.000
104	A	158	GLY	0	0.026	0.024	24.272	0.014	0.014	0.000	0.000	0.000
105	A	159	ASN	0	-0.020	0.005	22.681	0.020	0.020	0.000	0.000	0.000
106	A	160	THR	0	-0.019	-0.009	22.566	-0.018	-0.018	0.000	0.000	0.000
107	A	161	PHE	0	-0.007	-0.016	18.151	0.008	0.008	0.000	0.000	0.000
108	A	162	THR	0	0.003	0.004	19.302	-0.026	-0.026	0.000	0.000	0.000
109	A	163	LYS	1	0.848	0.948	12.689	0.362	0.362	0.000	0.000	0.000
110	A	164	THR	0	0.008	-0.003	18.172	0.000	0.000	0.000	0.000	0.000
111	A	165	PHE	0	-0.024	0.000	13.125	0.014	0.014	0.000	0.000	0.000
112	A	166	VAL	0	-0.005	0.001	19.216	0.006	0.006	0.000	0.000	0.000
113	A	167	LEU	0	0.003	-0.004	19.432	0.008	0.008	0.000	0.000	0.000
114	A	168	LYS	1	0.972	0.980	23.434	0.046	0.046	0.000	0.000	0.000
115	A	169	ARG	1	0.882	0.939	26.366	0.036	0.036	0.000	0.000	0.000
116	A	170	GLY	0	-0.043	-0.032	28.276	0.002	0.002	0.000	0.000	0.000
117	A	171	ASP	-1	-0.923	-0.958	26.045	-0.019	-0.019	0.000	0.000	0.000
118	A	172	TYR	0	0.008	-0.015	22.748	-0.001	-0.001	0.000	0.000	0.000
119	A	173	ALA	0	-0.021	-0.014	21.709	0.003	0.003	0.000	0.000	0.000
120	A	174	VAL	0	-0.010	-0.006	18.349	-0.009	-0.009	0.000	0.000	0.000
121	A	175	ASN	0	-0.015	0.006	19.761	0.003	0.003	0.000	0.000	0.000
122	A	176	VAL	0	-0.018	-0.010	15.440	-0.015	-0.015	0.000	0.000	0.000
123	A	177	ASN	0	0.010	0.001	18.720	0.009	0.009	0.000	0.000	0.000
124	A	178	TYR	0	0.032	-0.002	14.848	-0.047	-0.047	0.000	0.000	0.000
125	A	179	ASN	0	-0.053	-0.033	20.596	0.017	0.017	0.000	0.000	0.000
126	A	180	VAL	0	0.032	0.013	20.782	-0.019	-0.019	0.000	0.000	0.000
127	A	181	GLN	0	0.035	0.026	23.330	0.011	0.011	0.000	0.000	0.000
128	A	182	ASN	0	-0.049	-0.033	25.606	-0.016	-0.016	0.000	0.000	0.000
129	A	183	ALA	0	-0.009	-0.012	26.891	0.010	0.010	0.000	0.000	0.000
130	A	184	GLY	0	0.010	0.018	28.035	0.004	0.004	0.000	0.000	0.000
131	A	185	GLU	-1	-0.927	-0.972	29.099	-0.074	-0.074	0.000	0.000	0.000
132	A	186	LYS	1	0.900	0.949	24.291	0.122	0.122	0.000	0.000	0.000
133	A	187	PRO	0	-0.025	-0.025	28.396	-0.007	-0.007	0.000	0.000	0.000
134	A	188	LEU	0	-0.046	-0.005	22.789	-0.003	-0.003	0.000	0.000	0.000
135	A	189	GLU	-1	-0.953	-0.984	22.534	-0.076	-0.076	0.000	0.000	0.000
136	A	190	ILE	0	-0.003	-0.005	18.491	-0.015	-0.015	0.000	0.000	0.000
137	A	191	SER	0	-0.016	-0.040	18.371	0.017	0.017	0.000	0.000	0.000
138	A	192	THR	0	0.029	0.018	16.574	-0.041	-0.041	0.000	0.000	0.000
139	A	193	PHE	0	-0.024	-0.016	9.136	0.032	0.032	0.000	0.000	0.000
140	A	194	GLY	0	0.007	-0.003	13.104	-0.039	-0.039	0.000	0.000	0.000
141	A	195	GLN	0	-0.027	-0.001	7.772	-0.028	-0.028	0.000	0.000	0.000
142	A	196	LEU	0	-0.020	0.010	10.827	-0.012	-0.012	0.000	0.000	0.000
143	A	197	LYS	1	0.955	0.987	3.327	-3.185	-3.037	0.009	-0.057	-0.100
144	A	198	GLN	0	0.050	-0.006	10.289	-0.023	-0.023	0.000	0.000	0.000
145	A	199	SER	0	0.026	0.033	11.836	0.031	0.031	0.000	0.000	0.000
146	A	200	ILE	0	0.043	0.033	13.173	-0.072	-0.072	0.000	0.000	0.000
147	A	201	THR	0	-0.004	0.008	16.540	-0.040	-0.040	0.000	0.000	0.000
148	A	202	LEU	0	-0.020	-0.011	17.200	0.026	0.026	0.000	0.000	0.000
149	A	203	PRO	0	0.025	0.019	16.955	-0.007	-0.007	0.000	0.000	0.000
150	A	204	NME	0	-0.014	0.005	19.439	-0.018	-0.018	0.000	0.000	0.000
151	A	215	ACE	0	-0.010	-0.015	33.791	-0.001	-0.001	0.000	0.000	0.000
152	A	216	HIS	0	-0.076	-0.050	28.124	0.001	0.001	0.000	0.000	0.000
153	A	217	THR	0	0.060	0.039	27.433	0.000	0.000	0.000	0.000	0.000
154	A	218	PHE	0	-0.019	-0.001	23.162	0.006	0.006	0.000	0.000	0.000
155	A	219	ARG	1	0.800	0.880	16.393	-0.250	-0.250	0.000	0.000	0.000
156	A	220	GLY	0	-0.020	-0.016	19.684	0.009	0.009	0.000	0.000	0.000
157	A	221	ALA	0	-0.001	0.009	17.867	0.002	0.002	0.000	0.000	0.000
158	A	222	ALA	0	-0.013	-0.014	19.850	-0.009	-0.009	0.000	0.000	0.000
159	A	223	TYR	0	-0.029	-0.013	21.167	0.004	0.004	0.000	0.000	0.000
160	A	224	SER	0	-0.031	-0.032	23.184	-0.003	-0.003	0.000	0.000	0.000
161	A	225	THR	0	0.012	-0.009	25.604	-0.006	-0.006	0.000	0.000	0.000
162	A	226	PRO	0	-0.021	-0.026	27.882	0.001	0.001	0.000	0.000	0.000
163	A	227	ASP	-1	-0.929	-0.944	30.984	0.014	0.014	0.000	0.000	0.000
164	A	228	GLU	-1	-0.870	-0.945	28.039	0.044	0.044	0.000	0.000	0.000
165	A	229	LYS	1	0.948	0.979	29.128	-0.016	-0.016	0.000	0.000	0.000
166	A	230	TYR	0	-0.009	-0.001	26.455	0.002	0.002	0.000	0.000	0.000
167	A	231	GLU	-1	-0.896	-0.923	26.623	0.057	0.057	0.000	0.000	0.000
168	A	232	LYS	1	0.885	0.954	24.929	-0.065	-0.065	0.000	0.000	0.000
169	A	233	TYR	0	0.033	-0.009	20.780	-0.005	-0.005	0.000	0.000	0.000
170	A	234	LYS	1	0.960	0.973	21.541	-0.103	-0.103	0.000	0.000	0.000
171	A	235	PHE	0	0.066	0.009	16.605	0.008	0.008	0.000	0.000	0.000
172	A	236	ASP	-1	-0.938	-0.971	19.470	0.174	0.174	0.000	0.000	0.000
173	A	237	THR	0	0.057	0.042	22.127	0.000	0.000	0.000	0.000	0.000
174	A	238	ILE	0	-0.041	-0.016	15.738	0.003	0.003	0.000	0.000	0.000
175	A	239	ALA	0	-0.049	-0.032	17.889	0.022	0.022	0.000	0.000	0.000
176	A	240	ASP	-1	-0.905	-0.931	18.919	0.165	0.165	0.000	0.000	0.000
177	A	241	ASN	0	-0.149	-0.087	17.703	0.009	0.009	0.000	0.000	0.000
178	A	242	GLU	-1	-0.917	-0.933	19.740	0.096	0.096	0.000	0.000	0.000
179	A	243	ASN	0	-0.030	-0.022	17.263	0.019	0.019	0.000	0.000	0.000
180	A	244	LEU	0	0.031	0.015	19.745	-0.015	-0.015	0.000	0.000	0.000
181	A	245	ASN	0	-0.018	-0.029	19.839	-0.001	-0.001	0.000	0.000	0.000
182	A	246	ILE	0	0.041	0.046	21.965	-0.008	-0.008	0.000	0.000	0.000
183	A	247	SER	0	0.003	-0.013	22.906	-0.005	-0.005	0.000	0.000	0.000
184	A	248	SER	0	-0.039	-0.007	25.075	0.002	0.002	0.000	0.000	0.000
185	A	249	LYS	1	0.966	0.971	25.689	0.016	0.016	0.000	0.000	0.000
186	A	250	GLY	0	0.032	0.037	26.322	0.002	0.002	0.000	0.000	0.000
187	A	251	GLY	0	0.054	0.020	25.007	0.002	0.002	0.000	0.000	0.000
188	A	252	TRP	0	-0.071	-0.042	21.876	-0.006	-0.006	0.000	0.000	0.000
189	A	253	VAL	0	0.008	0.014	16.965	0.009	0.009	0.000	0.000	0.000
190	A	254	ALA	0	0.003	-0.018	18.625	-0.010	-0.010	0.000	0.000	0.000
191	A	255	MET	0	-0.074	-0.005	13.479	0.022	0.022	0.000	0.000	0.000
192	A	256	LEU	0	-0.018	-0.006	18.288	-0.014	-0.014	0.000	0.000	0.000
193	A	257	GLN	0	0.024	-0.005	18.944	0.032	0.032	0.000	0.000	0.000
194	A	258	GLN	0	-0.003	-0.018	22.533	-0.004	-0.004	0.000	0.000	0.000
195	A	259	TYR	0	-0.015	-0.011	24.913	0.001	0.001	0.000	0.000	0.000
196	A	260	PHE	0	-0.005	-0.007	21.670	-0.010	-0.010	0.000	0.000	0.000
197	A	261	ALA	0	0.051	0.030	20.468	0.010	0.010	0.000	0.000	0.000
198	A	262	THR	0	0.009	0.058	15.326	-0.001	-0.001	0.000	0.000	0.000
199	A	263	ALA	0	0.012	-0.020	18.124	0.013	0.013	0.000	0.000	0.000
200	A	264	TRP	0	0.012	0.018	12.815	-0.026	-0.026	0.000	0.000	0.000
201	A	265	ILE	0	-0.006	-0.020	18.358	0.009	0.009	0.000	0.000	0.000
202	A	266	PRO	0	-0.031	0.007	20.452	-0.015	-0.015	0.000	0.000	0.000
203	A	267	HIS	0	-0.019	-0.017	21.739	0.009	0.009	0.000	0.000	0.000
204	A	268	ASN	0	-0.054	-0.043	22.154	-0.002	-0.002	0.000	0.000	0.000
205	A	269	ASP	-1	-0.827	-0.920	25.819	-0.036	-0.036	0.000	0.000	0.000
206	A	270	GLY	0	-0.084	-0.027	26.088	0.003	0.003	0.000	0.000	0.000
207	A	271	THR	0	-0.067	-0.049	26.069	0.006	0.006	0.000	0.000	0.000
208	A	272	ASN	0	-0.011	0.005	21.582	-0.013	-0.013	0.000	0.000	0.000
209	A	273	ASN	0	-0.009	-0.007	19.327	0.007	0.007	0.000	0.000	0.000
210	A	274	PHE	0	-0.021	-0.018	19.020	-0.003	-0.003	0.000	0.000	0.000
211	A	275	TYR	0	-0.030	-0.032	11.541	-0.024	-0.024	0.000	0.000	0.000
212	A	276	THR	0	0.021	0.020	15.843	-0.001	-0.001	0.000	0.000	0.000
213	A	277	ALA	0	-0.018	-0.021	12.304	-0.016	-0.016	0.000	0.000	0.000
214	A	278	ASN	0	0.033	0.025	13.153	0.108	0.108	0.000	0.000	0.000
215	A	279	LEU	0	-0.071	-0.036	7.025	0.003	0.003	0.000	0.000	0.000
216	A	280	GLY	0	0.044	0.034	9.544	0.118	0.118	0.000	0.000	0.000
217	A	281	ASN	0	-0.030	-0.039	10.894	0.036	0.036	0.000	0.000	0.000
218	A	282	GLY	0	0.042	0.030	12.998	0.020	0.020	0.000	0.000	0.000
219	A	283	ILE	0	-0.034	-0.008	8.160	0.010	0.010	0.000	0.000	0.000
220	A	284	ALA	0	0.039	0.031	11.872	-0.014	-0.014	0.000	0.000	0.000
221	A	285	ALA	0	0.012	-0.012	10.400	0.060	0.060	0.000	0.000	0.000
222	A	286	ILE	0	0.025	0.015	12.480	-0.040	-0.040	0.000	0.000	0.000
223	A	287	GLY	0	0.000	0.003	13.720	0.003	0.003	0.000	0.000	0.000
224	A	288	TYR	0	0.004	0.009	14.868	-0.003	-0.003	0.000	0.000	0.000
225	A	289	LYS	1	0.945	0.968	13.789	-0.032	-0.032	0.000	0.000	0.000
226	A	290	SER	0	0.005	0.021	17.529	0.010	0.010	0.000	0.000	0.000
227	A	291	GLN	0	0.047	0.052	20.562	0.000	0.000	0.000	0.000	0.000
228	A	292	PRO	0	-0.014	-0.014	21.359	-0.007	-0.007	0.000	0.000	0.000
229	A	293	VAL	0	0.011	0.014	22.964	0.011	0.011	0.000	0.000	0.000
230	A	294	LEU	0	-0.006	-0.015	24.590	-0.009	-0.009	0.000	0.000	0.000
231	A	295	VAL	0	-0.003	0.004	24.568	0.005	0.005	0.000	0.000	0.000
232	A	296	GLN	0	0.040	0.018	27.403	-0.003	-0.003	0.000	0.000	0.000
233	A	297	PRO	0	0.041	0.012	30.204	-0.005	-0.005	0.000	0.000	0.000
234	A	298	GLY	0	-0.003	0.013	30.758	0.007	0.007	0.000	0.000	0.000
235	A	299	GLN	0	-0.053	-0.022	30.847	0.000	0.000	0.000	0.000	0.000
236	A	300	THR	0	0.000	-0.019	27.058	-0.009	-0.009	0.000	0.000	0.000
237	A	301	GLY	0	-0.016	0.000	26.124	0.009	0.009	0.000	0.000	0.000
238	A	302	ALA	0	-0.017	-0.006	24.301	-0.012	-0.012	0.000	0.000	0.000
239	A	303	MET	0	-0.025	-0.006	20.739	0.003	0.003	0.000	0.000	0.000
240	A	304	ASN	0	0.061	0.026	21.391	-0.022	-0.022	0.000	0.000	0.000
241	A	305	SER	0	-0.034	-0.012	18.166	0.001	0.001	0.000	0.000	0.000
242	A	306	THR	0	-0.011	-0.005	20.417	-0.010	-0.010	0.000	0.000	0.000
243	A	307	LEU	0	0.000	0.006	14.479	0.011	0.011	0.000	0.000	0.000
244	A	308	TRP	0	-0.039	-0.008	18.369	-0.010	-0.010	0.000	0.000	0.000
245	A	309	VAL	0	0.029	-0.003	16.633	0.016	0.016	0.000	0.000	0.000
246	A	310	GLY	0	0.058	0.019	19.113	-0.010	-0.010	0.000	0.000	0.000
247	A	311	PRO	0	-0.021	-0.004	21.899	0.010	0.010	0.000	0.000	0.000
248	A	312	GLU	-1	-0.847	-0.935	24.827	0.061	0.061	0.000	0.000	0.000
249	A	313	ILE	0	-0.053	-0.027	26.750	-0.002	-0.002	0.000	0.000	0.000
250	A	314	GLN	0	0.059	0.008	29.440	-0.002	-0.002	0.000	0.000	0.000
251	A	315	ASP	-1	-0.897	-0.961	31.644	0.006	0.006	0.000	0.000	0.000
252	A	316	LYS	1	0.865	0.932	28.959	0.001	0.001	0.000	0.000	0.000
253	A	317	MET	0	0.031	0.041	25.959	-0.003	-0.003	0.000	0.000	0.000
254	A	318	ALA	0	0.016	0.010	28.359	-0.002	-0.002	0.000	0.000	0.000
255	A	319	ALA	0	-0.063	-0.025	30.691	-0.002	-0.002	0.000	0.000	0.000
256	A	320	VAL	0	-0.038	0.001	24.252	-0.005	-0.005	0.000	0.000	0.000
257	A	321	ALA	0	0.026	-0.002	26.094	-0.004	-0.004	0.000	0.000	0.000
258	A	322	PRO	0	0.023	0.024	28.001	0.004	0.004	0.000	0.000	0.000
259	A	323	HIS	0	0.049	0.004	28.893	0.001	0.001	0.000	0.000	0.000
260	A	324	LEU	0	0.019	0.028	23.659	0.006	0.006	0.000	0.000	0.000
261	A	325	ASP	-1	-0.928	-0.992	27.285	0.025	0.025	0.000	0.000	0.000
262	A	326	LEU	0	-0.055	-0.031	29.611	0.002	0.002	0.000	0.000	0.000
263	A	327	THR	0	-0.067	-0.021	24.254	0.005	0.005	0.000	0.000	0.000
264	A	328	VAL	0	0.025	0.041	26.755	0.006	0.006	0.000	0.000	0.000
265	A	329	ASP	-1	-0.878	-0.958	28.588	0.068	0.068	0.000	0.000	0.000
266	A	330	TYR	0	-0.082	-0.053	30.434	-0.001	-0.001	0.000	0.000	0.000
267	A	331	GLY	0	0.030	0.024	33.094	-0.002	-0.002	0.000	0.000	0.000
268	A	332	TRP	0	0.024	-0.012	34.674	-0.004	-0.004	0.000	0.000	0.000
269	A	333	LEU	0	-0.079	-0.019	37.279	-0.003	-0.003	0.000	0.000	0.000
270	A	334	TRP	0	0.129	0.064	33.123	-0.001	-0.001	0.000	0.000	0.000
271	A	335	PHE	0	-0.022	-0.028	37.656	-0.002	-0.002	0.000	0.000	0.000
272	A	336	ILE	0	-0.037	-0.017	40.695	-0.002	-0.002	0.000	0.000	0.000
273	A	337	SER	0	0.028	-0.013	37.831	-0.001	-0.001	0.000	0.000	0.000
274	A	338	GLN	0	0.022	0.024	36.623	-0.004	-0.004	0.000	0.000	0.000
275	A	339	PRO	0	-0.018	-0.012	38.555	-0.002	-0.002	0.000	0.000	0.000
276	A	340	LEU	0	0.048	0.030	41.722	-0.002	-0.002	0.000	0.000	0.000
277	A	341	PHE	0	0.091	0.057	35.185	-0.001	-0.001	0.000	0.000	0.000
278	A	342	LYS	1	0.960	0.985	38.230	-0.016	-0.016	0.000	0.000	0.000
279	A	343	LEU	0	-0.043	-0.014	40.802	-0.002	-0.002	0.000	0.000	0.000
280	A	344	LEU	0	-0.019	-0.019	39.894	-0.001	-0.001	0.000	0.000	0.000
281	A	345	LYS	1	0.899	0.939	36.103	-0.014	-0.014	0.000	0.000	0.000
282	A	346	TRP	0	-0.015	-0.009	41.106	-0.002	-0.002	0.000	0.000	0.000
283	A	347	ILE	0	-0.021	-0.007	44.246	-0.001	-0.001	0.000	0.000	0.000
284	A	348	HIS	1	0.939	0.962	39.709	-0.014	-0.014	0.000	0.000	0.000
285	A	349	SER	0	-0.095	-0.028	43.281	-0.001	-0.001	0.000	0.000	0.000
286	A	350	PHE	0	0.043	0.013	44.221	-0.001	-0.001	0.000	0.000	0.000
287	A	351	VAL	0	-0.059	-0.009	46.632	0.000	0.000	0.000	0.000	0.000
288	A	352	GLY	0	0.014	0.020	44.291	0.000	0.000	0.000	0.000	0.000
289	A	353	ASN	0	0.042	0.015	43.245	0.002	0.002	0.000	0.000	0.000
290	A	354	TRP	0	0.107	0.107	37.413	-0.001	-0.001	0.000	0.000	0.000
291	A	355	GLY	0	0.069	0.020	42.238	0.001	0.001	0.000	0.000	0.000
292	A	356	PHE	0	-0.013	-0.014	44.548	0.000	0.000	0.000	0.000	0.000
293	A	357	SER	0	-0.014	-0.081	43.876	-0.001	-0.001	0.000	0.000	0.000
294	A	358	ILE	0	0.029	0.022	41.440	0.000	0.000	0.000	0.000	0.000
295	A	359	ILE	0	0.032	0.079	45.638	0.000	0.000	0.000	0.000	0.000
296	A	360	ILE	0	-0.004	0.006	49.057	0.000	0.000	0.000	0.000	0.000
297	A	361	ILE	0	0.027	0.007	44.413	0.000	0.000	0.000	0.000	0.000
298	A	362	THR	0	-0.079	-0.101	48.371	0.000	0.000	0.000	0.000	0.000
299	A	363	PHE	0	-0.021	-0.016	49.966	0.000	0.000	0.000	0.000	0.000
300	A	364	ILE	0	0.013	0.017	49.621	0.000	0.000	0.000	0.000	0.000
301	A	365	VAL	0	-0.014	-0.009	48.301	0.000	0.000	0.000	0.000	0.000
302	A	366	ARG	1	0.910	0.949	51.451	-0.018	-0.018	0.000	0.000	0.000
303	A	367	GLY	0	-0.020	-0.007	54.657	0.000	0.000	0.000	0.000	0.000
304	A	368	ILE	0	-0.023	-0.005	51.575	-0.001	-0.001	0.000	0.000	0.000
305	A	369	MET	0	-0.004	-0.003	51.641	0.000	0.000	0.000	0.000	0.000
306	A	370	TYR	0	0.048	0.030	56.141	0.000	0.000	0.000	0.000	0.000
307	A	371	PRO	0	0.021	-0.005	58.943	0.000	0.000	0.000	0.000	0.000
308	A	372	LEU	0	0.025	0.023	55.371	0.000	0.000	0.000	0.000	0.000
309	A	373	THR	0	-0.025	-0.009	58.428	0.000	0.000	0.000	0.000	0.000
310	A	374	LYS	1	0.955	0.962	59.945	-0.012	-0.012	0.000	0.000	0.000
311	A	375	ALA	0	0.026	0.034	62.406	0.000	0.000	0.000	0.000	0.000
312	A	376	GLN	0	0.087	0.032	57.907	0.000	0.000	0.000	0.000	0.000
313	A	377	TYR	0	0.046	0.046	62.218	0.000	0.000	0.000	0.000	0.000
314	A	378	THR	0	-0.030	-0.009	65.035	0.000	0.000	0.000	0.000	0.000
315	A	379	SER	0	-0.072	-0.077	64.885	0.000	0.000	0.000	0.000	0.000
316	A	380	MET	0	-0.004	-0.019	63.515	0.000	0.000	0.000	0.000	0.000
317	A	381	ALA	0	-0.001	0.002	66.911	0.000	0.000	0.000	0.000	0.000
318	A	382	LYS	1	0.899	0.969	69.867	-0.014	-0.014	0.000	0.000	0.000
319	A	383	MET	0	-0.006	-0.013	66.830	0.000	0.000	0.000	0.000	0.000
320	A	384	ARG	1	0.974	0.988	70.011	-0.014	-0.014	0.000	0.000	0.000
321	A	385	MET	0	-0.009	0.005	72.286	0.000	0.000	0.000	0.000	0.000
322	A	386	LEU	0	-0.029	-0.028	73.258	0.000	0.000	0.000	0.000	0.000
323	A	387	GLN	0	-0.027	-0.007	70.435	0.001	0.001	0.000	0.000	0.000
324	A	388	PRO	0	0.007	0.017	74.355	0.000	0.000	0.000	0.000	0.000
325	A	389	LYS	1	1.000	0.983	77.520	-0.012	-0.012	0.000	0.000	0.000
326	A	390	ILE	0	0.013	0.011	71.770	0.000	0.000	0.000	0.000	0.000
327	A	391	GLN	0	0.022	0.010	74.211	0.000	0.000	0.000	0.000	0.000
328	A	392	ALA	0	0.076	0.037	77.221	0.000	0.000	0.000	0.000	0.000
329	A	393	MET	0	-0.063	-0.016	76.058	0.000	0.000	0.000	0.000	0.000
330	A	394	ARG	1	0.848	0.909	75.716	-0.014	-0.014	0.000	0.000	0.000
331	A	395	GLU	-1	-0.869	-0.902	77.695	0.013	0.013	0.000	0.000	0.000
332	A	396	ARG	1	0.894	0.963	81.278	-0.012	-0.012	0.000	0.000	0.000
333	A	397	LEU	0	-0.116	-0.081	78.566	0.000	0.000	0.000	0.000	0.000
334	A	398	GLY	0	0.050	0.051	79.862	0.000	0.000	0.000	0.000	0.000
335	A	399	ASP	-1	-0.902	-0.953	75.599	0.016	0.016	0.000	0.000	0.000
336	A	400	ASP	-1	-0.844	-0.942	74.753	0.015	0.015	0.000	0.000	0.000
337	A	401	LYS	1	0.952	0.967	64.703	-0.021	-0.021	0.000	0.000	0.000
338	A	402	GLN	0	0.013	0.000	69.834	0.000	0.000	0.000	0.000	0.000
339	A	403	ARG	1	0.973	0.980	72.065	-0.014	-0.014	0.000	0.000	0.000
340	A	404	ILE	0	0.054	0.050	72.432	0.000	0.000	0.000	0.000	0.000
341	A	405	SER	0	-0.039	-0.026	68.541	0.000	0.000	0.000	0.000	0.000
342	A	406	GLN	0	0.006	0.013	68.179	0.000	0.000	0.000	0.000	0.000
343	A	407	GLU	-1	-0.801	-0.919	71.244	0.014	0.014	0.000	0.000	0.000
344	A	408	MET	0	-0.041	-0.013	68.142	0.000	0.000	0.000	0.000	0.000
345	A	409	MET	0	-0.038	-0.008	67.015	0.000	0.000	0.000	0.000	0.000
346	A	410	ALA	0	0.011	0.004	69.952	0.000	0.000	0.000	0.000	0.000
347	A	411	LEU	0	0.005	0.003	72.514	0.000	0.000	0.000	0.000	0.000
348	A	412	TYR	0	-0.031	-0.022	67.650	0.000	0.000	0.000	0.000	0.000
349	A	413	LYS	1	0.925	0.959	64.926	-0.017	-0.017	0.000	0.000	0.000
350	A	414	ALA	0	-0.021	-0.001	70.062	0.000	0.000	0.000	0.000	0.000
351	A	415	GLU	-1	-0.940	-1.004	73.517	0.011	0.011	0.000	0.000	0.000
352	A	416	LYS	1	0.837	0.930	69.269	-0.013	-0.013	0.000	0.000	0.000
353	A	417	VAL	0	0.038	0.043	68.422	0.000	0.000	0.000	0.000	0.000
354	A	418	ASN	0	-0.026	-0.025	66.442	0.000	0.000	0.000	0.000	0.000
355	A	419	PRO	0	0.004	0.002	61.485	0.000	0.000	0.000	0.000	0.000
356	A	420	LEU	0	-0.011	-0.010	62.232	0.001	0.001	0.000	0.000	0.000
357	A	421	GLY	0	0.052	0.021	60.383	0.001	0.001	0.000	0.000	0.000
358	A	422	GLY	0	0.021	0.015	61.176	-0.001	-0.001	0.000	0.000	0.000
359	A	423	CYS	0	-0.019	-0.015	55.898	0.000	0.000	0.000	0.000	0.000
360	A	424	PHE	0	0.047	0.024	55.543	0.001	0.001	0.000	0.000	0.000
361	A	425	PRO	0	0.002	-0.018	55.299	0.000	0.000	0.000	0.000	0.000
362	A	426	LEU	0	-0.003	0.002	52.386	0.000	0.000	0.000	0.000	0.000
363	A	427	LEU	0	0.050	0.016	50.486	0.001	0.001	0.000	0.000	0.000
364	A	428	ILE	0	-0.032	0.002	50.670	0.000	0.000	0.000	0.000	0.000
365	A	429	GLN	0	-0.007	-0.016	49.579	0.001	0.001	0.000	0.000	0.000
366	A	430	MET	0	0.025	0.027	45.200	0.001	0.001	0.000	0.000	0.000
367	A	431	PRO	0	0.006	-0.012	44.733	0.002	0.002	0.000	0.000	0.000
368	A	432	ILE	0	-0.006	0.011	44.015	0.001	0.001	0.000	0.000	0.000
369	A	433	PHE	0	0.039	0.022	41.853	0.000	0.000	0.000	0.000	0.000
370	A	434	LEU	0	0.029	0.008	39.702	0.002	0.002	0.000	0.000	0.000
371	A	435	ALA	0	0.031	0.022	39.664	0.002	0.002	0.000	0.000	0.000
372	A	436	LEU	0	0.014	0.011	39.511	0.001	0.001	0.000	0.000	0.000
373	A	437	TYR	0	-0.003	0.011	35.827	0.001	0.001	0.000	0.000	0.000
374	A	438	TYR	0	0.029	0.012	33.733	0.003	0.003	0.000	0.000	0.000
375	A	439	MET	0	-0.014	0.009	34.747	0.001	0.001	0.000	0.000	0.000
376	A	440	LEU	0	-0.095	-0.052	35.453	0.000	0.000	0.000	0.000	0.000
377	A	441	MET	0	-0.010	0.007	32.080	0.000	0.000	0.000	0.000	0.000
378	A	442	GLY	0	0.035	0.044	30.943	0.006	0.006	0.000	0.000	0.000
379	A	443	SER	0	-0.067	-0.048	30.761	-0.001	-0.001	0.000	0.000	0.000
380	A	444	VAL	0	0.016	0.016	27.759	0.002	0.002	0.000	0.000	0.000
381	A	445	GLU	-1	-0.895	-0.964	30.752	0.022	0.022	0.000	0.000	0.000
382	A	446	LEU	0	-0.047	-0.033	33.893	-0.002	-0.002	0.000	0.000	0.000
383	A	447	ARG	1	0.934	0.985	26.866	-0.055	-0.055	0.000	0.000	0.000
384	A	448	GLN	0	-0.043	-0.017	30.550	0.001	0.001	0.000	0.000	0.000
385	A	449	ALA	0	-0.039	0.001	34.264	-0.004	-0.004	0.000	0.000	0.000
386	A	450	PRO	0	0.036	0.018	37.195	0.001	0.001	0.000	0.000	0.000
387	A	451	PHE	0	-0.034	-0.023	40.316	-0.001	-0.001	0.000	0.000	0.000
388	A	452	ALA	0	0.011	0.008	43.740	0.000	0.000	0.000	0.000	0.000
389	A	453	LEU	0	-0.018	-0.022	46.268	0.001	0.001	0.000	0.000	0.000
390	A	454	TRP	0	-0.004	-0.005	44.734	-0.001	-0.001	0.000	0.000	0.000
391	A	455	ILE	0	-0.031	0.001	41.481	0.002	0.002	0.000	0.000	0.000
392	A	456	HIS	0	0.044	0.006	38.466	-0.002	-0.002	0.000	0.000	0.000
393	A	457	ASP	-1	-0.754	-0.848	34.013	0.043	0.043	0.000	0.000	0.000
394	A	458	LEU	0	-0.047	-0.027	37.390	0.000	0.000	0.000	0.000	0.000
395	A	459	SER	0	-0.053	-0.053	33.859	0.001	0.001	0.000	0.000	0.000
396	A	460	ALA	0	0.025	0.014	34.722	0.003	0.003	0.000	0.000	0.000
397	A	461	GLN	0	0.011	-0.002	35.928	-0.005	-0.005	0.000	0.000	0.000
398	A	462	ASP	-1	-0.787	-0.903	39.547	0.029	0.029	0.000	0.000	0.000
399	A	463	PRO	0	0.024	0.028	39.919	0.001	0.001	0.000	0.000	0.000
400	A	464	TYR	0	-0.017	-0.010	41.475	0.000	0.000	0.000	0.000	0.000
401	A	465	TYR	0	-0.021	-0.016	40.514	-0.001	-0.001	0.000	0.000	0.000
402	A	466	ILE	0	0.043	0.026	45.722	-0.001	-0.001	0.000	0.000	0.000
403	A	467	LEU	0	-0.004	-0.012	45.485	-0.001	-0.001	0.000	0.000	0.000
404	A	468	PRO	0	0.023	0.017	45.528	-0.001	-0.001	0.000	0.000	0.000
405	A	469	ILE	0	0.033	0.023	48.341	-0.001	-0.001	0.000	0.000	0.000
406	A	470	LEU	0	-0.025	-0.020	51.066	-0.001	-0.001	0.000	0.000	0.000
407	A	471	MET	0	0.001	0.005	50.006	-0.001	-0.001	0.000	0.000	0.000
408	A	472	GLY	0	0.028	0.035	52.069	-0.001	-0.001	0.000	0.000	0.000
409	A	473	VAL	0	-0.008	-0.009	53.907	-0.001	-0.001	0.000	0.000	0.000
410	A	474	THR	0	-0.081	-0.054	54.762	-0.001	-0.001	0.000	0.000	0.000
411	A	475	MET	0	-0.005	0.006	54.639	0.000	0.000	0.000	0.000	0.000
412	A	476	PHE	0	-0.060	-0.033	56.916	0.000	0.000	0.000	0.000	0.000
413	A	477	PHE	0	-0.011	-0.010	59.711	-0.001	-0.001	0.000	0.000	0.000
414	A	478	ILE	0	-0.066	-0.005	57.708	-0.001	-0.001	0.000	0.000	0.000
415	A	479	GLN	0	-0.049	-0.024	61.970	0.001	0.001	0.000	0.000	0.000
416	A	480	NME	0	-0.020	-0.006	65.400	0.000	0.000	0.000	0.000	0.000
417	A	492	ACE	0	0.035	0.004	65.290	0.000	0.000	0.000	0.000	0.000
418	A	493	LYS	1	0.955	0.977	62.073	-0.023	-0.023	0.000	0.000	0.000
419	A	494	ILE	0	0.071	0.047	58.095	0.000	0.000	0.000	0.000	0.000
420	A	495	MET	0	0.029	0.015	58.502	0.000	0.000	0.000	0.000	0.000
421	A	496	THR	0	-0.080	-0.054	60.212	0.000	0.000	0.000	0.000	0.000
422	A	497	PHE	0	0.050	0.002	56.720	0.000	0.000	0.000	0.000	0.000
423	A	498	MET	0	-0.026	-0.019	54.077	0.001	0.001	0.000	0.000	0.000
424	A	499	PRO	0	0.048	0.031	54.094	0.001	0.001	0.000	0.000	0.000
425	A	500	VAL	0	0.064	0.040	53.434	0.000	0.000	0.000	0.000	0.000
426	A	501	ILE	0	-0.037	-0.014	50.418	0.001	0.001	0.000	0.000	0.000
427	A	502	PHE	0	0.041	0.004	49.495	0.002	0.002	0.000	0.000	0.000
428	A	503	THR	0	0.010	0.018	48.471	0.001	0.001	0.000	0.000	0.000
429	A	504	VAL	0	0.015	-0.006	46.886	0.001	0.001	0.000	0.000	0.000
430	A	505	PHE	0	-0.050	-0.016	44.428	0.002	0.002	0.000	0.000	0.000
431	A	506	PHE	0	-0.001	-0.023	44.033	0.001	0.001	0.000	0.000	0.000
432	A	507	LEU	0	-0.031	-0.005	43.524	0.000	0.000	0.000	0.000	0.000
433	A	508	TRP	0	-0.035	-0.001	36.545	0.002	0.002	0.000	0.000	0.000
434	A	509	PHE	0	-0.021	-0.015	39.007	0.002	0.002	0.000	0.000	0.000
435	A	510	PRO	0	0.021	0.011	36.841	-0.002	-0.002	0.000	0.000	0.000
436	A	511	SER	0	0.024	0.012	39.316	-0.003	-0.003	0.000	0.000	0.000
437	A	512	GLY	0	0.047	0.026	40.743	-0.002	-0.002	0.000	0.000	0.000
438	A	513	LEU	0	-0.011	0.002	41.033	-0.002	-0.002	0.000	0.000	0.000
439	A	514	VAL	0	0.010	0.005	43.266	-0.002	-0.002	0.000	0.000	0.000
440	A	515	LEU	0	-0.007	-0.005	45.125	-0.002	-0.002	0.000	0.000	0.000
441	A	516	TYR	0	0.002	0.000	45.723	-0.002	-0.002	0.000	0.000	0.000
442	A	517	TYR	0	0.024	-0.006	45.862	-0.001	-0.001	0.000	0.000	0.000
443	A	518	ILE	0	0.000	0.022	49.185	-0.001	-0.001	0.000	0.000	0.000
444	A	519	VAL	0	0.025	0.018	50.277	-0.001	-0.001	0.000	0.000	0.000
445	A	520	SER	0	-0.029	-0.027	51.576	-0.001	-0.001	0.000	0.000	0.000
446	A	521	ASN	0	-0.021	-0.031	53.336	-0.001	-0.001	0.000	0.000	0.000
447	A	522	LEU	0	0.049	0.025	54.620	-0.001	-0.001	0.000	0.000	0.000
448	A	523	VAL	0	-0.036	0.001	55.322	-0.001	-0.001	0.000	0.000	0.000
449	A	524	THR	0	-0.057	-0.036	58.018	-0.001	-0.001	0.000	0.000	0.000
450	A	525	ILE	0	0.047	0.029	59.142	-0.001	-0.001	0.000	0.000	0.000
451	A	526	ILE	0	-0.050	-0.028	59.744	-0.001	-0.001	0.000	0.000	0.000
452	A	527	GLN	0	-0.068	-0.032	62.132	-0.001	-0.001	0.000	0.000	0.000
453	A	528	GLN	0	-0.058	-0.011	63.252	0.000	0.000	0.000	0.000	0.000
454	A	529	NME	0	-0.019	-0.005	66.331	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:ACE )