FMO DATABASE

FMODB ID: YV3M2

Calculation Name: 2WMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WMF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	555
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12925428.340854
FMO2-HF: Nuclear repulsion	12700458.68191
FMO2-HF: Total energy	-224969.658944
FMO2-MP2: Total energy	-225625.704626

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:35:VAL)

Summations of interaction energy for fragment #1(A:35:VAL)

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.
-10.467	-4.269	2.904	-3.161	-5.94	-0.029

Interaction energy analysis for fragmet #1(A:35:VAL)

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 : -0.013

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	37	MET	0	-0.036	-0.020	2.513	-4.184	-1.642	1.178	-1.548	-2.172	-0.009
4	A	38	ARG	1	0.804	0.879	4.747	1.844	2.000	-0.001	-0.006	-0.148	0.000
5	A	39	THR	0	0.017	0.013	6.474	0.332	0.332	0.000	0.000	0.000	0.000
6	A	40	THR	0	-0.025	-0.009	9.172	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.002	0.013	11.242	0.079	0.079	0.000	0.000	0.000	0.000
8	A	42	ASN	0	-0.008	-0.012	13.779	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	43	ASN	0	0.025	-0.006	16.480	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.965	-0.975	18.772	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.059	-0.025	15.136	0.034	0.034	0.000	0.000	0.000	0.000
12	A	46	PRO	0	0.008	0.014	16.438	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.006	-0.014	14.515	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.048	-0.025	18.020	0.011	0.011	0.000	0.000	0.000	0.000
15	A	49	LEU	0	-0.020	-0.016	16.902	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	50	SER	0	0.018	-0.004	20.732	0.019	0.019	0.000	0.000	0.000	0.000
17	A	51	PRO	0	0.021	0.037	22.674	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.037	-0.015	23.848	0.024	0.024	0.000	0.000	0.000	0.000
19	A	53	TYR	0	0.045	0.005	25.139	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	54	GLY	0	0.048	0.026	27.142	0.013	0.013	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.032	-0.026	28.340	0.006	0.006	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.867	-0.932	31.325	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	57	ASN	0	0.010	-0.015	33.191	0.011	0.011	0.000	0.000	0.000	0.000
24	A	58	GLY	0	-0.006	0.006	33.771	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	59	ASN	0	-0.003	-0.009	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	60	GLY	0	0.015	0.017	29.577	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	61	LEU	0	0.014	0.009	26.069	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	62	TRP	0	-0.052	-0.036	30.208	0.016	0.016	0.000	0.000	0.000	0.000
29	A	63	TRP	0	0.003	-0.024	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	64	GLY	0	0.019	0.015	34.302	0.003	0.003	0.000	0.000	0.000	0.000
31	A	65	ASN	0	-0.012	0.003	29.597	0.012	0.012	0.000	0.000	0.000	0.000
32	A	66	THR	0	-0.054	-0.072	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	67	LEU	0	0.057	0.029	21.189	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	68	LYS	1	0.867	0.911	24.887	0.078	0.078	0.000	0.000	0.000	0.000
35	A	69	GLY	0	0.044	0.034	26.481	0.002	0.002	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.008	-0.008	24.695	0.001	0.001	0.000	0.000	0.000	0.000
37	A	71	TRP	0	0.052	0.004	18.559	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.889	-0.938	24.143	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	73	ALA	0	-0.012	0.008	27.473	0.008	0.008	0.000	0.000	0.000	0.000
40	A	74	ILE	0	-0.035	-0.004	22.307	0.000	0.000	0.000	0.000	0.000	0.000
41	A	75	PRO	0	-0.018	-0.002	25.591	0.010	0.010	0.000	0.000	0.000	0.000
42	A	76	GLU	-1	-0.808	-0.915	24.663	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	77	ASP	-1	-0.811	-0.892	23.672	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	78	VAL	0	-0.009	-0.015	22.842	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.805	0.890	20.493	0.095	0.095	0.000	0.000	0.000	0.000
46	A	80	PRO	0	-0.046	-0.016	17.540	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	81	TYR	0	-0.026	0.003	16.434	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.030	0.023	17.920	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.035	-0.024	15.624	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	84	ILE	0	-0.001	0.009	17.715	0.022	0.022	0.000	0.000	0.000	0.000
51	A	85	GLU	-1	-0.860	-0.936	18.479	-0.330	-0.330	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.037	-0.022	18.757	0.035	0.035	0.000	0.000	0.000	0.000
53	A	87	HIS	0	0.103	0.050	21.138	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	88	PRO	0	0.042	0.023	22.713	0.024	0.024	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.013	-0.014	25.473	0.019	0.019	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.850	0.948	28.670	0.122	0.122	0.000	0.000	0.000	0.000
57	A	91	VAL	0	-0.023	-0.007	27.210	0.010	0.010	0.000	0.000	0.000	0.000
58	A	92	CYS	0	-0.093	-0.005	27.409	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.877	0.951	29.569	0.147	0.147	0.000	0.000	0.000	0.000
60	A	94	PRO	0	0.006	-0.002	31.509	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	95	THR	0	0.011	0.000	32.738	0.011	0.011	0.000	0.000	0.000	0.000
62	A	96	SER	0	0.010	0.007	31.533	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	97	CYS	0	-0.031	-0.019	28.260	0.001	0.001	0.000	0.000	0.000	0.000
64	A	98	ILE	0	0.045	0.032	27.509	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	99	PRO	0	-0.003	0.005	23.504	0.014	0.014	0.000	0.000	0.000	0.000
66	A	100	ARG	1	0.870	0.928	24.640	0.148	0.148	0.000	0.000	0.000	0.000
67	A	101	ASP	-1	-0.755	-0.879	23.718	-0.239	-0.239	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.038	-0.014	25.367	0.021	0.021	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.946	0.970	25.931	0.112	0.112	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.866	-0.939	26.672	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	105	LEU	0	-0.035	-0.009	23.303	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	106	ARG	1	0.813	0.880	21.584	0.225	0.225	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.888	-0.951	22.275	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.042	-0.007	22.424	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	109	TYR	0	0.020	-0.028	19.132	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	110	VAL	0	0.013	0.016	19.266	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.928	0.970	20.683	0.141	0.141	0.000	0.000	0.000	0.000
78	A	112	MET	0	0.020	0.006	21.360	0.013	0.013	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.024	-0.009	15.013	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.883	-0.910	18.449	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	115	GLU	-1	-0.930	-0.956	20.528	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	116	ALA	0	0.035	0.008	18.039	0.014	0.014	0.000	0.000	0.000	0.000
83	A	117	GLN	0	0.000	-0.022	13.825	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.099	-0.056	17.808	0.026	0.026	0.000	0.000	0.000	0.000
85	A	119	LEU	0	-0.022	-0.013	20.909	0.021	0.021	0.000	0.000	0.000	0.000
86	A	120	ASN	0	-0.073	-0.035	15.768	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	121	ILE	0	0.007	0.023	17.507	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.040	-0.022	13.958	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	123	VAL	0	0.045	0.013	14.507	0.024	0.024	0.000	0.000	0.000	0.000
90	A	124	PHE	0	-0.002	0.007	12.508	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	125	LEU	0	0.007	0.008	15.609	0.058	0.058	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.025	0.024	17.351	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.032	-0.011	15.891	0.026	0.026	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.061	-0.016	19.714	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	129	SER	0	-0.002	-0.016	21.946	0.002	0.002	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.049	0.032	25.343	0.009	0.009	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.026	0.004	27.650	0.013	0.013	0.000	0.000	0.000	0.000
98	A	132	GLU	-1	-0.931	-0.978	25.908	-0.196	-0.196	0.000	0.000	0.000	0.000
99	A	133	ARG	1	0.908	0.956	25.441	0.169	0.169	0.000	0.000	0.000	0.000
100	A	134	ASN	0	-0.043	-0.015	25.145	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	135	THR	0	0.037	0.017	20.784	0.020	0.020	0.000	0.000	0.000	0.000
102	A	136	VAL	0	-0.011	0.006	17.940	0.005	0.005	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.023	0.040	18.813	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	138	PRO	0	0.041	0.013	14.642	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.876	-0.945	13.859	-0.456	-0.456	0.000	0.000	0.000	0.000
106	A	140	TRP	0	0.038	0.024	14.698	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	141	LEU	0	0.023	0.007	11.624	0.006	0.006	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.763	-0.831	9.902	-0.893	-0.893	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.925	-0.967	10.382	-0.330	-0.330	0.000	0.000	0.000	0.000
110	A	144	GLN	0	-0.038	-0.022	12.734	0.057	0.057	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.024	-0.023	7.287	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	146	GLN	0	-0.079	-0.033	8.674	0.099	0.099	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.923	0.980	9.715	0.275	0.275	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.054	-0.053	11.772	0.064	0.064	0.000	0.000	0.000	0.000
115	A	149	SER	0	0.018	0.010	9.525	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	150	VAL	0	-0.014	-0.014	10.241	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.021	0.006	11.050	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	152	LYS	1	0.885	0.959	9.415	0.382	0.382	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.046	0.007	9.740	-0.195	-0.195	0.000	0.000	0.000	0.000
120	A	154	VAL	0	-0.051	-0.017	11.528	0.102	0.102	0.000	0.000	0.000	0.000
121	A	155	LEU	0	0.019	0.005	14.710	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	156	ASN	0	-0.020	-0.006	17.988	0.045	0.045	0.000	0.000	0.000	0.000
123	A	157	ILE	0	0.035	0.006	20.569	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.802	-0.862	23.877	-0.179	-0.179	0.000	0.000	0.000	0.000
125	A	159	ASN	0	-0.046	-0.063	24.611	0.012	0.012	0.000	0.000	0.000	0.000
126	A	160	TYR	0	0.025	0.022	28.692	0.006	0.006	0.000	0.000	0.000	0.000
127	A	161	TRP	0	-0.053	-0.046	31.344	0.014	0.014	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.076	-0.028	30.543	0.011	0.011	0.000	0.000	0.000	0.000
129	A	163	TYR	0	0.060	0.035	27.357	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	164	ASN	0	-0.052	-0.036	28.395	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	ASN	0	0.012	-0.009	28.304	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	166	GLN	0	0.064	0.025	25.499	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	167	LEU	0	-0.012	0.022	23.720	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	168	ALA	0	0.054	0.031	21.985	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	169	PRO	0	0.034	0.008	20.548	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	170	HIS	0	0.002	0.005	19.250	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	171	SER	0	0.015	0.000	17.849	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	172	ALA	0	-0.018	0.003	16.002	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	173	LYS	1	0.891	0.963	12.438	0.597	0.597	0.000	0.000	0.000	0.000
140	A	174	TYR	0	0.012	-0.048	13.319	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	175	LEU	0	-0.008	0.005	11.165	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	176	GLU	-1	-0.893	-0.944	10.175	-0.933	-0.933	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.055	-0.026	8.375	-0.275	-0.275	0.000	0.000	0.000	0.000
144	A	178	CYS	0	-0.046	-0.026	7.290	-0.258	-0.258	0.000	0.000	0.000	0.000
145	A	179	ALA	0	0.008	0.009	5.885	-0.535	-0.535	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.784	0.891	4.019	-0.499	-0.186	0.001	-0.066	-0.248	0.000
147	A	181	TYR	0	-0.091	-0.080	2.617	-5.291	-2.634	1.061	-1.519	-2.199	-0.019
148	A	182	GLY	0	0.017	0.023	2.708	-0.129	0.456	0.638	-0.197	-1.026	-0.001
149	A	183	ALA	0	-0.002	0.008	3.481	0.887	0.832	0.027	0.175	-0.147	0.000
150	A	184	HIS	0	0.012	-0.010	7.045	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.028	0.006	10.453	0.097	0.097	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.007	-0.005	13.420	0.017	0.017	0.000	0.000	0.000	0.000
153	A	187	TRP	0	-0.028	-0.035	16.612	0.017	0.017	0.000	0.000	0.000	0.000
154	A	188	HIS	0	-0.022	0.004	19.929	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.711	-0.869	23.193	-0.251	-0.251	0.000	0.000	0.000	0.000
156	A	190	HIS	0	0.006	0.005	26.342	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.856	-0.924	29.483	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	192	LYS	1	0.789	0.888	30.684	0.119	0.119	0.000	0.000	0.000	0.000
159	A	193	TRP	0	-0.003	-0.016	31.321	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	194	PHE	0	0.021	0.037	25.888	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	195	TRP	0	0.039	0.004	22.346	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.795	-0.892	26.750	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	197	THR	0	-0.048	-0.024	28.470	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	ILE	0	-0.042	-0.008	22.784	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	199	MET	0	0.004	0.016	19.955	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	200	ASN	0	-0.007	-0.006	24.402	0.004	0.004	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.836	-0.912	23.303	-0.277	-0.277	0.000	0.000	0.000	0.000
168	A	202	PRO	0	-0.008	-0.006	23.508	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	203	THR	0	-0.002	0.002	19.215	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	204	PHE	0	0.004	-0.011	17.462	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.015	0.008	18.700	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	206	GLU	-1	-0.825	-0.897	17.308	-0.378	-0.378	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.028	-0.027	14.851	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	208	SER	0	0.002	-0.004	14.074	-0.105	-0.105	0.000	0.000	0.000	0.000
175	A	209	GLN	0	-0.013	-0.011	15.045	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.802	0.905	12.135	0.466	0.466	0.000	0.000	0.000	0.000
177	A	211	TYR	0	0.002	-0.016	8.897	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	212	HIS	1	0.873	0.940	10.954	0.529	0.529	0.000	0.000	0.000	0.000
179	A	213	LYS	1	0.923	0.969	6.668	1.230	1.230	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.071	-0.036	5.547	0.134	0.134	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.001	0.017	9.671	0.063	0.063	0.000	0.000	0.000	0.000
182	A	216	VAL	0	0.011	0.009	13.440	0.042	0.042	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.022	-0.007	16.367	0.014	0.014	0.000	0.000	0.000	0.000
184	A	218	ALA	0	0.010	-0.012	19.842	0.016	0.016	0.000	0.000	0.000	0.000
185	A	219	THR	0	0.022	0.011	22.546	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.848	0.900	25.726	0.191	0.191	0.000	0.000	0.000	0.000
187	A	221	ASN	0	0.023	0.003	28.220	0.003	0.003	0.000	0.000	0.000	0.000
188	A	222	THR	0	-0.003	-0.029	31.555	0.006	0.006	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.016	0.002	32.612	0.010	0.010	0.000	0.000	0.000	0.000
190	A	224	ILE	0	-0.012	0.012	35.704	0.008	0.008	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.938	0.954	36.224	0.132	0.132	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.866	-0.926	34.126	-0.150	-0.150	0.000	0.000	0.000	0.000
193	A	227	ASP	-1	-0.770	-0.901	33.437	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	228	ALA	0	0.001	0.010	32.811	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	229	GLY	0	-0.020	-0.039	32.882	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	230	THR	0	-0.046	-0.028	28.480	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.766	-0.846	28.428	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	232	SER	0	-0.039	-0.029	28.189	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	233	ILE	0	-0.028	-0.008	26.711	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	234	VAL	0	0.018	0.015	22.894	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.031	-0.002	23.346	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.041	0.014	24.128	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	237	PHE	0	-0.025	-0.019	21.098	0.001	0.001	0.000	0.000	0.000	0.000
204	A	238	TRP	0	-0.007	0.017	18.295	0.002	0.002	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.020	-0.023	20.345	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	SER	0	-0.072	-0.052	22.609	0.024	0.024	0.000	0.000	0.000	0.000
207	A	241	GLY	0	-0.113	-0.043	18.263	0.006	0.006	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.018	-0.018	17.060	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	243	CYS	0	-0.002	0.001	15.283	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	244	ASP	-1	-0.799	-0.886	12.342	-0.629	-0.629	0.000	0.000	0.000	0.000
211	A	245	ASN	0	-0.023	0.002	13.866	0.113	0.113	0.000	0.000	0.000	0.000
212	A	246	TRP	0	0.036	0.016	17.133	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	247	GLY	0	0.012	-0.003	20.242	0.009	0.009	0.000	0.000	0.000	0.000
214	A	248	SER	0	0.002	0.009	22.259	0.013	0.013	0.000	0.000	0.000	0.000
215	A	249	SER	0	-0.008	0.005	23.969	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	250	THR	0	-0.019	-0.011	25.848	0.014	0.014	0.000	0.000	0.000	0.000
217	A	251	ASP	-1	-0.696	-0.831	29.169	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	252	THR	0	-0.027	-0.043	31.491	0.006	0.006	0.000	0.000	0.000	0.000
219	A	253	TRP	0	0.018	-0.001	33.068	0.018	0.018	0.000	0.000	0.000	0.000
220	A	254	LYS	1	0.829	0.900	32.908	0.155	0.155	0.000	0.000	0.000	0.000
221	A	255	TRP	0	-0.044	-0.033	37.053	0.005	0.005	0.000	0.000	0.000	0.000
222	A	256	TRP	0	-0.023	-0.026	39.379	0.007	0.007	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.931	-0.973	37.333	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	258	LYS	1	0.842	0.916	40.649	0.103	0.103	0.000	0.000	0.000	0.000
225	A	259	HIS	0	-0.090	-0.042	43.028	0.008	0.008	0.000	0.000	0.000	0.000
226	A	260	TYR	0	-0.033	-0.002	42.815	0.004	0.004	0.000	0.000	0.000	0.000
227	A	261	THR	0	0.011	-0.032	44.670	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	262	ASN	0	0.017	0.028	45.311	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	263	THR	0	0.015	-0.007	44.770	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	264	PHE	0	-0.086	-0.056	46.746	0.004	0.004	0.000	0.000	0.000	0.000
231	A	265	GLU	-1	-0.812	-0.849	49.145	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.032	-0.024	49.940	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	267	GLY	0	0.013	-0.001	52.413	0.002	0.002	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.855	0.937	49.672	0.066	0.066	0.000	0.000	0.000	0.000
235	A	269	ALA	0	-0.021	-0.005	50.270	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.929	0.972	42.790	0.097	0.097	0.000	0.000	0.000	0.000
237	A	271	ASP	-1	-0.796	-0.886	44.726	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.029	-0.011	40.185	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	273	ARG	1	0.840	0.910	40.592	0.070	0.070	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.020	-0.016	41.913	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	TYR	0	-0.033	-0.035	36.353	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	ALA	0	-0.009	-0.005	36.982	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	277	SER	0	-0.029	-0.024	39.169	0.006	0.006	0.000	0.000	0.000	0.000
244	A	278	GLH	0	-0.014	-0.015	35.055	0.002	0.002	0.000	0.000	0.000	0.000
245	A	279	PRO	0	-0.030	-0.016	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	GLU	-1	-0.658	-0.794	36.451	-0.094	-0.094	0.000	0.000	0.000	0.000
247	A	281	SER	0	-0.015	-0.021	35.499	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	282	MET	0	-0.004	-0.020	36.144	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ILE	0	0.013	0.020	31.115	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.028	0.010	31.569	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	285	MET	0	-0.065	-0.008	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.749	-0.841	31.409	-0.151	-0.151	0.000	0.000	0.000	0.000
253	A	287	MET	0	-0.030	0.010	26.377	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	288	MET	0	-0.012	0.006	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	289	ASN	0	0.035	0.036	30.430	0.007	0.007	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.011	0.027	24.445	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.038	-0.032	25.618	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	292	THR	0	-0.046	-0.029	26.693	0.001	0.001	0.000	0.000	0.000	0.000
259	A	293	GLY	0	0.005	-0.007	27.926	0.012	0.012	0.000	0.000	0.000	0.000
260	A	294	GLY	0	-0.001	-0.008	24.367	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	295	GLY	0	-0.044	0.000	22.181	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.052	-0.057	17.781	0.018	0.018	0.000	0.000	0.000	0.000
263	A	297	VAL	0	-0.001	0.008	16.699	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	298	TYR	0	-0.015	-0.010	19.781	0.025	0.025	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.010	0.006	21.608	0.009	0.009	0.000	0.000	0.000	0.000
266	A	300	PHE	0	-0.001	-0.020	23.689	0.017	0.017	0.000	0.000	0.000	0.000
267	A	301	GLU	-1	-0.933	-0.941	27.169	-0.209	-0.209	0.000	0.000	0.000	0.000
268	A	302	CYS	0	0.026	0.032	29.875	0.003	0.003	0.000	0.000	0.000	0.000
269	A	303	ALA	0	0.059	0.025	28.900	0.008	0.008	0.000	0.000	0.000	0.000
270	A	304	ALA	0	0.025	0.007	30.788	0.005	0.005	0.000	0.000	0.000	0.000
271	A	305	TYR	0	-0.047	-0.033	34.159	0.009	0.009	0.000	0.000	0.000	0.000
272	A	306	THR	0	0.010	0.000	30.026	0.006	0.006	0.000	0.000	0.000	0.000
273	A	307	PHE	0	-0.030	-0.008	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	308	MET	0	-0.016	0.026	28.663	0.009	0.009	0.000	0.000	0.000	0.000
275	A	309	THR	0	-0.024	0.004	32.137	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	310	ASN	0	-0.086	-0.054	34.729	0.004	0.004	0.000	0.000	0.000	0.000
277	A	311	ASP	-1	-0.738	-0.870	30.937	-0.108	-0.108	0.000	0.000	0.000	0.000
278	A	312	VAL	0	-0.064	-0.020	32.978	0.004	0.004	0.000	0.000	0.000	0.000
279	A	313	PRO	0	-0.012	-0.016	31.122	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	314	THR	0	0.003	-0.010	33.119	0.007	0.007	0.000	0.000	0.000	0.000
281	A	315	PRO	0	-0.010	-0.007	34.336	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	316	ALA	0	0.018	0.015	34.332	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	317	PHE	0	0.026	0.027	26.164	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	318	THR	0	-0.007	-0.027	31.204	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	319	LYS	1	0.932	0.963	33.001	0.071	0.071	0.000	0.000	0.000	0.000
286	A	320	GLY	0	0.000	0.011	33.719	0.005	0.005	0.000	0.000	0.000	0.000
287	A	321	ILE	0	-0.021	-0.014	27.328	0.000	0.000	0.000	0.000	0.000	0.000
288	A	322	ILE	0	-0.018	0.000	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	323	PRO	0	-0.029	-0.011	28.994	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	PHE	0	0.025	0.011	28.276	0.003	0.003	0.000	0.000	0.000	0.000
291	A	325	PHE	0	0.023	0.006	20.438	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	ARG	1	0.854	0.904	25.522	0.091	0.091	0.000	0.000	0.000	0.000
293	A	327	HIS	0	0.013	0.049	27.440	0.004	0.004	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.009	-0.013	24.412	0.005	0.005	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.042	-0.005	22.060	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.041	-0.021	23.939	0.011	0.011	0.000	0.000	0.000	0.000
297	A	331	ASN	0	-0.079	-0.030	26.858	0.023	0.023	0.000	0.000	0.000	0.000
298	A	332	PRO	0	0.087	0.072	22.902	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	333	ALA	0	0.014	0.016	23.275	0.010	0.010	0.000	0.000	0.000	0.000
300	A	334	PRO	0	-0.042	-0.021	24.524	0.003	0.003	0.000	0.000	0.000	0.000
301	A	335	SER	0	0.054	0.031	21.660	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	336	LYS	1	0.969	0.978	18.484	0.270	0.270	0.000	0.000	0.000	0.000
303	A	337	GLU	-1	-0.905	-0.958	21.319	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	338	GLU	-1	-0.863	-0.924	24.155	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	339	VAL	0	-0.044	-0.019	25.643	0.011	0.011	0.000	0.000	0.000	0.000
306	A	340	VAL	0	0.010	0.013	24.639	0.008	0.008	0.000	0.000	0.000	0.000
307	A	341	ASN	0	-0.013	-0.014	27.389	0.011	0.011	0.000	0.000	0.000	0.000
308	A	342	ARG	1	0.794	0.917	29.771	0.140	0.140	0.000	0.000	0.000	0.000
309	A	343	THR	0	-0.074	-0.046	29.947	0.000	0.000	0.000	0.000	0.000	0.000
310	A	344	LYS	1	0.946	0.971	32.539	0.072	0.072	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.019	-0.007	35.111	0.005	0.005	0.000	0.000	0.000	0.000
312	A	346	VAL	0	0.027	0.021	30.466	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	347	PHE	0	-0.033	-0.007	33.318	0.010	0.010	0.000	0.000	0.000	0.000
314	A	348	TRP	0	0.019	0.017	30.364	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	349	ASN	0	0.010	-0.012	31.495	0.015	0.015	0.000	0.000	0.000	0.000
316	A	350	GLY	0	-0.002	-0.005	33.673	0.000	0.000	0.000	0.000	0.000	0.000
317	A	351	GLU	-1	-0.899	-0.942	34.512	-0.082	-0.082	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.036	-0.020	37.118	0.006	0.006	0.000	0.000	0.000	0.000
319	A	353	ARG	1	0.826	0.905	33.567	0.136	0.136	0.000	0.000	0.000	0.000
320	A	354	ILE	0	0.074	0.039	33.223	0.008	0.008	0.000	0.000	0.000	0.000
321	A	355	SER	0	-0.075	-0.062	34.969	0.009	0.009	0.000	0.000	0.000	0.000
322	A	356	SER	0	-0.091	-0.038	36.710	0.007	0.007	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.030	-0.025	39.230	0.008	0.008	0.000	0.000	0.000	0.000
324	A	358	ASN	0	0.045	0.004	40.503	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	359	GLY	0	0.002	0.009	41.789	0.000	0.000	0.000	0.000	0.000	0.000
326	A	360	PHE	0	-0.002	0.006	37.438	0.005	0.005	0.000	0.000	0.000	0.000
327	A	361	TYR	0	0.061	0.017	33.986	0.005	0.005	0.000	0.000	0.000	0.000
328	A	362	GLN	0	0.065	0.034	40.624	0.005	0.005	0.000	0.000	0.000	0.000
329	A	363	GLY	0	-0.038	-0.022	44.333	0.001	0.001	0.000	0.000	0.000	0.000
330	A	364	LEU	0	-0.067	-0.018	40.093	0.003	0.003	0.000	0.000	0.000	0.000
331	A	365	TYR	0	0.007	-0.027	34.331	0.004	0.004	0.000	0.000	0.000	0.000
332	A	366	SER	0	0.067	0.050	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	367	ASN	0	-0.022	-0.007	40.905	0.000	0.000	0.000	0.000	0.000	0.000
334	A	368	ASP	-1	-0.842	-0.900	42.012	-0.095	-0.095	0.000	0.000	0.000	0.000
335	A	369	GLU	-1	-0.777	-0.878	36.699	-0.130	-0.130	0.000	0.000	0.000	0.000
336	A	370	THR	0	-0.073	-0.032	37.719	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	371	MET	0	-0.032	-0.014	37.969	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	372	PRO	0	0.070	0.040	34.150	0.001	0.001	0.000	0.000	0.000	0.000
339	A	373	LEU	0	-0.117	-0.044	35.627	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	374	TYR	0	-0.006	-0.051	32.469	0.005	0.005	0.000	0.000	0.000	0.000
341	A	375	ASN	0	-0.006	-0.036	38.559	0.001	0.001	0.000	0.000	0.000	0.000
342	A	376	ASN	0	0.036	0.019	40.715	0.005	0.005	0.000	0.000	0.000	0.000
343	A	377	GLY	0	0.066	0.019	37.826	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	378	ARG	1	0.782	0.909	37.792	0.062	0.062	0.000	0.000	0.000	0.000
345	A	379	TYR	0	-0.066	-0.073	37.669	0.003	0.003	0.000	0.000	0.000	0.000
346	A	380	HIS	1	0.793	0.894	32.631	0.096	0.096	0.000	0.000	0.000	0.000
347	A	381	ILE	0	0.060	0.052	29.434	0.004	0.004	0.000	0.000	0.000	0.000
348	A	382	LEU	0	-0.025	-0.020	31.835	0.000	0.000	0.000	0.000	0.000	0.000
349	A	383	PRO	0	0.028	0.033	28.575	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	384	VAL	0	-0.016	-0.007	29.727	0.013	0.013	0.000	0.000	0.000	0.000
351	A	385	ILE	0	-0.032	-0.013	26.956	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	386	HIS	0	0.028	-0.007	26.307	0.015	0.015	0.000	0.000	0.000	0.000
353	A	387	GLU	-1	-0.816	-0.907	28.310	-0.153	-0.153	0.000	0.000	0.000	0.000
354	A	388	LYS	1	0.878	0.938	25.609	0.196	0.196	0.000	0.000	0.000	0.000
355	A	389	ILE	0	-0.054	-0.004	23.187	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	390	ASP	-1	-0.847	-0.923	26.877	-0.127	-0.127	0.000	0.000	0.000	0.000
357	A	391	LYS	1	0.975	0.971	29.223	0.085	0.085	0.000	0.000	0.000	0.000
358	A	392	GLU	-1	-0.868	-0.943	29.800	-0.079	-0.079	0.000	0.000	0.000	0.000
359	A	393	LYS	1	0.938	0.979	21.636	0.166	0.166	0.000	0.000	0.000	0.000
360	A	394	ILE	0	0.027	0.005	26.958	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	395	SER	0	-0.014	-0.005	28.958	0.005	0.005	0.000	0.000	0.000	0.000
362	A	396	SER	0	-0.079	-0.029	26.011	0.003	0.003	0.000	0.000	0.000	0.000
363	A	397	ILE	0	-0.055	-0.023	23.627	0.003	0.003	0.000	0.000	0.000	0.000
364	A	398	PHE	0	0.012	-0.009	26.195	0.001	0.001	0.000	0.000	0.000	0.000
365	A	399	PRO	0	0.011	0.019	28.904	0.005	0.005	0.000	0.000	0.000	0.000
366	A	400	ASN	0	-0.034	-0.023	31.866	0.009	0.009	0.000	0.000	0.000	0.000
367	A	401	ALA	0	-0.038	-0.002	32.852	0.002	0.002	0.000	0.000	0.000	0.000
368	A	402	LYS	1	0.888	0.949	34.636	0.069	0.069	0.000	0.000	0.000	0.000
369	A	403	ILE	0	0.002	-0.010	33.238	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	404	LEU	0	-0.057	-0.025	36.123	0.006	0.006	0.000	0.000	0.000	0.000
371	A	405	THR	0	-0.003	-0.011	36.694	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	406	LYS	1	0.910	0.939	38.612	0.099	0.099	0.000	0.000	0.000	0.000
373	A	407	ASN	0	0.001	0.001	40.852	0.003	0.003	0.000	0.000	0.000	0.000
374	A	408	SER	0	-0.040	-0.005	41.354	0.003	0.003	0.000	0.000	0.000	0.000
375	A	409	GLU	-1	-0.825	-0.912	43.531	-0.056	-0.056	0.000	0.000	0.000	0.000
376	A	410	GLU	-1	-0.859	-0.943	44.218	-0.063	-0.063	0.000	0.000	0.000	0.000
377	A	411	LEU	0	-0.075	-0.044	41.336	0.000	0.000	0.000	0.000	0.000	0.000
378	A	412	SER	0	-0.029	0.006	45.500	0.000	0.000	0.000	0.000	0.000	0.000
379	A	413	SER	0	-0.037	-0.023	48.533	0.002	0.002	0.000	0.000	0.000	0.000
380	A	414	LYS	1	0.888	0.957	42.444	0.083	0.083	0.000	0.000	0.000	0.000
381	A	415	VAL	0	0.013	0.006	44.753	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	416	ASN	0	0.008	-0.006	46.137	0.000	0.000	0.000	0.000	0.000	0.000
383	A	417	TYR	0	0.061	0.039	41.446	0.000	0.000	0.000	0.000	0.000	0.000
384	A	418	LEU	0	0.068	0.037	39.440	0.000	0.000	0.000	0.000	0.000	0.000
385	A	419	ASN	0	0.004	0.010	42.626	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	420	SER	0	-0.083	-0.043	45.018	0.003	0.003	0.000	0.000	0.000	0.000
387	A	421	LEU	0	-0.016	-0.001	39.452	0.002	0.002	0.000	0.000	0.000	0.000
388	A	422	TYR	0	-0.003	0.014	35.444	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	423	PRO	0	0.049	0.027	40.911	0.001	0.001	0.000	0.000	0.000	0.000
390	A	424	LYS	1	0.909	0.948	42.962	0.048	0.048	0.000	0.000	0.000	0.000
391	A	425	LEU	0	-0.026	-0.011	39.942	0.003	0.003	0.000	0.000	0.000	0.000
392	A	426	TYR	0	-0.039	-0.030	42.469	0.001	0.001	0.000	0.000	0.000	0.000
393	A	427	GLU	-1	-0.928	-0.963	46.377	-0.047	-0.047	0.000	0.000	0.000	0.000
394	A	428	GLY	0	0.012	-0.002	48.522	0.000	0.000	0.000	0.000	0.000	0.000
395	A	429	ASP	-1	-0.891	-0.951	48.227	-0.058	-0.058	0.000	0.000	0.000	0.000
396	A	430	GLY	0	0.008	0.016	45.145	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	431	TYR	0	-0.007	0.023	35.248	0.000	0.000	0.000	0.000	0.000	0.000
398	A	432	ALA	0	0.012	-0.010	39.882	0.001	0.001	0.000	0.000	0.000	0.000
399	A	433	GLN	0	0.006	0.012	32.914	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	434	ARG	1	0.816	0.925	37.004	0.055	0.055	0.000	0.000	0.000	0.000
401	A	435	VAL	0	-0.010	-0.016	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	436	GLY	0	0.076	0.047	32.654	0.002	0.002	0.000	0.000	0.000	0.000
403	A	437	ASN	0	-0.069	-0.046	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	438	SER	0	0.055	0.017	34.268	0.005	0.005	0.000	0.000	0.000	0.000
405	A	439	TRP	0	-0.057	-0.024	36.373	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	440	TYR	0	0.004	-0.039	31.183	0.001	0.001	0.000	0.000	0.000	0.000
407	A	441	ILE	0	0.000	-0.010	36.469	0.000	0.000	0.000	0.000	0.000	0.000
408	A	442	TYR	0	0.012	-0.024	35.294	0.000	0.000	0.000	0.000	0.000	0.000
409	A	443	ASN	0	-0.032	0.002	40.348	0.000	0.000	0.000	0.000	0.000	0.000
410	A	444	SER	0	0.000	-0.014	41.371	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	445	ASN	0	-0.047	-0.021	42.427	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	446	ALA	0	0.043	0.025	41.340	0.000	0.000	0.000	0.000	0.000	0.000
413	A	447	ASN	0	0.056	0.025	42.771	0.001	0.001	0.000	0.000	0.000	0.000
414	A	448	ILE	0	0.041	0.023	45.781	0.003	0.003	0.000	0.000	0.000	0.000
415	A	449	ASN	0	-0.009	-0.004	48.260	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	450	LYS	1	0.929	0.956	49.440	0.055	0.055	0.000	0.000	0.000	0.000
417	A	451	ASN	0	0.057	0.014	48.982	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	452	GLN	0	0.018	0.036	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	453	GLN	0	-0.014	-0.015	48.383	0.001	0.001	0.000	0.000	0.000	0.000
420	A	454	VAL	0	-0.038	-0.001	44.292	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	455	MET	0	-0.019	0.002	47.555	0.003	0.003	0.000	0.000	0.000	0.000
422	A	456	LEU	0	0.038	-0.005	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	457	PRO	0	0.014	0.004	45.790	0.003	0.003	0.000	0.000	0.000	0.000
424	A	458	MET	0	-0.058	-0.012	42.641	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	459	TYR	0	-0.044	-0.034	40.923	0.001	0.001	0.000	0.000	0.000	0.000
426	A	460	THR	0	-0.020	-0.006	41.564	0.003	0.003	0.000	0.000	0.000	0.000
427	A	461	ASN	0	-0.003	-0.008	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	462	ASN	0	0.005	-0.011	43.264	0.004	0.004	0.000	0.000	0.000	0.000
429	A	463	THR	0	0.013	-0.001	46.946	0.001	0.001	0.000	0.000	0.000	0.000
430	A	464	LYS	1	0.935	0.994	48.183	0.028	0.028	0.000	0.000	0.000	0.000
431	A	465	SER	0	-0.064	-0.048	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	466	LEU	0	0.041	0.032	44.165	0.002	0.002	0.000	0.000	0.000	0.000
433	A	467	SER	0	-0.009	-0.015	47.415	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	468	LEU	0	0.006	-0.006	43.416	0.001	0.001	0.000	0.000	0.000	0.000
435	A	469	ASP	-1	-0.866	-0.917	47.770	-0.050	-0.050	0.000	0.000	0.000	0.000
436	A	470	LEU	0	0.043	0.013	43.420	0.000	0.000	0.000	0.000	0.000	0.000
437	A	471	THR	0	0.037	0.033	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	472	PRO	0	0.004	-0.002	45.042	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	473	HIS	0	-0.009	0.001	41.051	0.004	0.004	0.000	0.000	0.000	0.000
440	A	474	THR	0	0.008	0.018	41.404	0.001	0.001	0.000	0.000	0.000	0.000
441	A	475	TYR	0	0.010	-0.003	34.144	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	476	ALA	0	-0.001	-0.006	38.744	0.004	0.004	0.000	0.000	0.000	0.000
443	A	477	VAL	0	-0.020	-0.003	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	478	VAL	0	-0.009	0.003	37.095	0.005	0.005	0.000	0.000	0.000	0.000
445	A	479	LYS	1	0.949	0.982	31.046	0.062	0.062	0.000	0.000	0.000	0.000
446	A	480	GLU	-1	-0.729	-0.860	37.396	-0.037	-0.037	0.000	0.000	0.000	0.000
447	A	481	ASN	0	-0.039	-0.018	36.410	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	482	PRO	0	0.015	-0.013	37.719	0.000	0.000	0.000	0.000	0.000	0.000
449	A	483	ASN	0	-0.034	-0.019	40.936	0.001	0.001	0.000	0.000	0.000	0.000
450	A	484	ASN	0	0.009	0.029	39.858	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	485	LEU	0	0.038	0.019	41.277	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	486	HIS	0	0.014	0.016	36.756	0.006	0.006	0.000	0.000	0.000	0.000
453	A	487	ILE	0	-0.015	-0.014	38.959	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	488	LEU	0	0.011	0.017	34.250	0.002	0.002	0.000	0.000	0.000	0.000
455	A	489	LEU	0	0.011	-0.007	38.411	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	490	ASN	0	0.020	0.000	36.291	0.001	0.001	0.000	0.000	0.000	0.000
457	A	491	ASN	0	0.013	0.008	39.426	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	492	TYR	0	0.005	-0.017	38.262	0.000	0.000	0.000	0.000	0.000	0.000
459	A	493	ARG	1	0.877	0.927	40.008	0.066	0.066	0.000	0.000	0.000	0.000
460	A	494	THR	0	-0.050	-0.023	41.101	0.005	0.005	0.000	0.000	0.000	0.000
461	A	495	ASP	-1	-0.779	-0.869	43.664	-0.063	-0.063	0.000	0.000	0.000	0.000
462	A	496	LYS	1	0.803	0.906	41.152	0.085	0.085	0.000	0.000	0.000	0.000
463	A	497	THR	0	-0.006	-0.036	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	498	ALA	0	-0.007	-0.013	48.414	0.000	0.000	0.000	0.000	0.000	0.000
465	A	499	MET	0	0.000	0.016	42.624	0.000	0.000	0.000	0.000	0.000	0.000
466	A	500	TRP	0	-0.022	-0.034	44.608	0.001	0.001	0.000	0.000	0.000	0.000
467	A	501	ALA	0	-0.047	-0.008	49.032	0.001	0.001	0.000	0.000	0.000	0.000
468	A	502	LEU	0	-0.056	-0.005	46.996	0.002	0.002	0.000	0.000	0.000	0.000
469	A	503	SER	0	0.000	-0.008	51.217	0.000	0.000	0.000	0.000	0.000	0.000
470	A	504	GLY	0	0.040	0.013	50.215	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	505	ASN	0	-0.030	-0.006	48.521	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	506	PHE	0	0.076	0.028	44.408	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	507	ASP	-1	-0.836	-0.920	44.155	-0.083	-0.083	0.000	0.000	0.000	0.000
474	A	508	ALA	0	0.048	0.025	40.440	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	509	SER	0	-0.012	0.000	40.771	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	510	LYS	1	0.839	0.912	42.412	0.081	0.081	0.000	0.000	0.000	0.000
477	A	511	SER	0	0.095	0.038	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	512	TRP	0	-0.051	-0.031	30.734	0.003	0.003	0.000	0.000	0.000	0.000
479	A	513	LYS	1	0.893	0.946	36.946	0.106	0.106	0.000	0.000	0.000	0.000
480	A	514	LYS	1	0.985	0.982	40.468	0.070	0.070	0.000	0.000	0.000	0.000
481	A	515	GLU	-1	-0.821	-0.928	42.644	-0.080	-0.080	0.000	0.000	0.000	0.000
482	A	516	GLU	-1	-0.738	-0.837	36.631	-0.123	-0.123	0.000	0.000	0.000	0.000
483	A	517	LEU	0	-0.040	-0.023	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	518	GLU	-1	-0.946	-0.958	40.098	-0.068	-0.068	0.000	0.000	0.000	0.000
485	A	519	LEU	0	0.006	0.006	40.448	0.003	0.003	0.000	0.000	0.000	0.000
486	A	520	ALA	0	0.045	0.019	37.262	0.001	0.001	0.000	0.000	0.000	0.000
487	A	521	ASN	0	0.007	-0.001	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	522	TRP	0	0.041	0.029	41.464	0.001	0.001	0.000	0.000	0.000	0.000
489	A	523	ILE	0	0.037	0.009	37.859	0.004	0.004	0.000	0.000	0.000	0.000
490	A	524	SER	0	-0.051	-0.021	38.584	0.003	0.003	0.000	0.000	0.000	0.000
491	A	525	LYS	1	0.918	0.948	39.939	0.072	0.072	0.000	0.000	0.000	0.000
492	A	526	ASN	0	-0.045	-0.013	43.330	0.006	0.006	0.000	0.000	0.000	0.000
493	A	527	TYR	0	-0.003	-0.040	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	528	SER	0	0.026	-0.008	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	529	ILE	0	-0.077	-0.017	39.901	0.001	0.001	0.000	0.000	0.000	0.000
496	A	530	ASN	0	-0.075	-0.031	42.403	0.005	0.005	0.000	0.000	0.000	0.000
497	A	531	PRO	0	0.012	0.031	41.650	0.000	0.000	0.000	0.000	0.000	0.000
498	A	532	VAL	0	0.024	0.014	44.094	0.003	0.003	0.000	0.000	0.000	0.000
499	A	533	ASP	-1	-0.801	-0.880	43.144	-0.064	-0.064	0.000	0.000	0.000	0.000
500	A	534	ASN	0	-0.032	-0.035	45.958	0.001	0.001	0.000	0.000	0.000	0.000
501	A	535	ASP	-1	-0.899	-0.918	48.985	-0.050	-0.050	0.000	0.000	0.000	0.000
502	A	536	PHE	0	-0.075	-0.047	48.044	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	537	ARG	1	0.813	0.897	43.382	0.068	0.068	0.000	0.000	0.000	0.000
504	A	538	THR	0	0.007	-0.008	48.614	0.000	0.000	0.000	0.000	0.000	0.000
505	A	539	THR	0	-0.049	-0.030	45.044	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	540	THR	0	-0.015	-0.006	48.176	0.002	0.002	0.000	0.000	0.000	0.000
507	A	541	LEU	0	0.006	0.005	45.412	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	542	THR	0	-0.027	-0.016	48.935	0.003	0.003	0.000	0.000	0.000	0.000
509	A	543	LEU	0	-0.017	-0.002	46.983	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	544	SER	0	0.010	0.007	50.724	0.003	0.003	0.000	0.000	0.000	0.000
511	A	545	GLY	0	0.048	0.016	52.251	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	546	HIS	0	0.034	0.003	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	547	THR	0	-0.014	-0.023	50.404	0.002	0.002	0.000	0.000	0.000	0.000
514	A	548	GLY	0	-0.032	0.006	52.886	0.001	0.001	0.000	0.000	0.000	0.000
515	A	549	HIS	0	0.042	0.007	54.663	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	550	LYS	1	0.972	0.986	54.652	0.019	0.019	0.000	0.000	0.000	0.000
517	A	551	PRO	0	-0.018	-0.001	50.182	0.001	0.001	0.000	0.000	0.000	0.000
518	A	552	GLN	0	-0.032	-0.013	50.854	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	553	ILE	0	-0.018	0.001	46.603	0.000	0.000	0.000	0.000	0.000	0.000
520	A	554	ASN	0	-0.039	-0.013	43.415	0.001	0.001	0.000	0.000	0.000	0.000
521	A	555	ILE	0	0.004	-0.002	43.994	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	556	SER	0	-0.037	-0.006	40.663	0.001	0.001	0.000	0.000	0.000	0.000
523	A	557	GLY	0	0.102	0.034	40.889	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	558	ASP	-1	-0.851	-0.915	38.731	-0.066	-0.066	0.000	0.000	0.000	0.000
525	A	559	LYS	1	0.988	0.976	41.352	0.040	0.040	0.000	0.000	0.000	0.000
526	A	560	ASN	0	-0.063	-0.035	43.893	0.000	0.000	0.000	0.000	0.000	0.000
527	A	561	HIS	1	0.806	0.887	43.847	0.055	0.055	0.000	0.000	0.000	0.000
528	A	562	TYR	0	0.021	0.018	44.629	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	563	THR	0	-0.004	0.014	47.546	0.002	0.002	0.000	0.000	0.000	0.000
530	A	564	TYR	0	-0.001	-0.003	49.457	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	565	THR	0	-0.022	0.002	51.707	0.002	0.002	0.000	0.000	0.000	0.000
532	A	566	GLU	-1	-0.821	-0.898	52.330	-0.027	-0.027	0.000	0.000	0.000	0.000
533	A	567	ASN	0	-0.031	-0.023	54.765	0.002	0.002	0.000	0.000	0.000	0.000
534	A	568	TRP	0	-0.038	-0.021	54.611	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	569	ASP	-1	-0.857	-0.917	57.967	-0.020	-0.020	0.000	0.000	0.000	0.000
536	A	570	GLU	-1	-0.877	-0.954	59.756	-0.015	-0.015	0.000	0.000	0.000	0.000
537	A	571	ASN	0	-0.014	-0.013	61.422	0.001	0.001	0.000	0.000	0.000	0.000
538	A	572	THR	0	-0.049	-0.017	60.014	0.000	0.000	0.000	0.000	0.000	0.000
539	A	573	HIS	1	0.857	0.944	56.288	0.016	0.016	0.000	0.000	0.000	0.000
540	A	574	VAL	0	-0.013	0.003	54.995	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	575	TYR	0	-0.004	-0.029	49.681	0.000	0.000	0.000	0.000	0.000	0.000
542	A	576	THR	0	-0.039	-0.020	52.672	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	577	ILE	0	-0.008	0.000	48.262	0.001	0.001	0.000	0.000	0.000	0.000
544	A	578	THR	0	-0.010	-0.002	50.558	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	579	VAL	0	0.030	0.007	45.970	0.002	0.002	0.000	0.000	0.000	0.000
546	A	580	ASN	0	-0.008	-0.010	49.131	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	581	HIS	0	0.005	0.009	43.060	0.002	0.002	0.000	0.000	0.000	0.000
548	A	582	ASN	0	0.010	0.020	43.755	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	583	GLY	0	0.034	0.007	40.507	0.000	0.000	0.000	0.000	0.000	0.000
550	A	584	MET	0	-0.030	0.003	33.904	0.000	0.000	0.000	0.000	0.000	0.000
551	A	585	VAL	0	-0.025	-0.016	39.625	0.005	0.005	0.000	0.000	0.000	0.000
552	A	586	GLU	-1	-0.925	-0.962	35.933	-0.064	-0.064	0.000	0.000	0.000	0.000
553	A	587	MET	0	-0.014	-0.013	40.350	0.005	0.005	0.000	0.000	0.000	0.000
554	A	588	SER	0	0.017	0.023	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	589	ILE	0	0.026	0.003	42.582	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:VAL)