FMO DATABASE

FMODB ID: 2LN9R

Calculation Name: 2OCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCA

Chain ID: A

ChEMBL ID:

UniProt ID: P20703

Base Structure: X-ray

Registration Date: 2023-09-27

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	494
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9554241.761739
FMO2-HF: Nuclear repulsion	9355820.660695
FMO2-HF: Total energy	-198421.101043
FMO2-MP2: Total energy	-199004.179968

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.
-9.918	-5.696	14.976	-6.202	-12.995	-0.041

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 : -0.076 / q_NPA : -0.055

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	ILE	0	-0.013	-0.006	2.523	0.251	2.612	0.185	-1.119	-1.427	-0.002
4	A	4	LYS	1	0.958	0.986	3.042	-4.289	-2.222	0.260	-0.879	-1.448	-0.006
5	A	5	VAL	0	-0.024	-0.013	4.826	0.433	0.506	-0.001	-0.005	-0.066	0.000
6	A	6	HIS	0	0.050	0.007	7.696	0.418	0.418	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.034	0.020	10.497	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.052	-0.013	13.860	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.766	-0.865	16.602	-0.242	-0.242	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.027	0.004	18.647	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.170	-0.096	20.949	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.045	-0.025	17.671	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.041	12.495	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.927	0.953	11.766	0.494	0.494	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.041	-0.027	8.860	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.947	-0.966	7.281	-1.384	-1.384	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.039	-0.026	6.757	-0.696	-0.696	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.833	-0.899	7.897	-1.104	-1.104	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.922	-0.972	10.178	-0.584	-0.584	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.018	0.003	12.350	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.092	0.043	7.666	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.034	-0.037	10.974	0.112	0.112	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.021	-0.027	12.994	0.158	0.158	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.819	-0.852	12.319	-1.039	-1.039	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.005	-0.005	9.577	0.102	0.102	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.857	0.927	13.858	0.648	0.648	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.882	-0.950	17.171	-0.429	-0.429	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.032	0.029	15.039	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.003	-0.014	13.361	0.090	0.090	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.025	-0.045	18.566	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.067	-0.053	22.114	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.915	-0.953	25.455	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.031	-0.016	29.015	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.881	-0.945	31.203	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.007	-0.004	34.498	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.029	-0.010	33.506	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.976	0.993	35.553	0.176	0.176	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.013	-0.020	38.547	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.016	0.030	35.686	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.062	0.024	38.348	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.932	0.956	30.301	0.240	0.240	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.049	-0.018	33.862	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.876	0.931	36.139	0.139	0.139	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.012	0.010	39.480	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.009	0.017	36.565	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.071	0.035	31.516	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.092	-0.039	28.708	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.754	-0.886	26.945	-0.316	-0.316	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.008	-0.001	30.553	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.923	0.959	23.355	0.388	0.388	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.068	-0.034	25.403	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.865	0.922	21.165	0.417	0.417	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.039	-0.021	20.300	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.024	0.039	14.073	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.846	-0.918	18.483	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.007	-0.003	18.119	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.014	0.001	17.830	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.911	0.948	13.135	0.869	0.869	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.020	0.015	14.274	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.012	0.004	13.539	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.025	0.000	16.512	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.035	-0.010	16.575	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.041	-0.020	16.833	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.025	-0.026	17.054	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.078	0.056	11.572	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.040	-0.019	12.505	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.054	-0.041	14.474	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.030	0.017	8.202	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.969	0.983	10.117	0.550	0.550	0.000	0.000	0.000	0.000
70	A	70	LYS	1	1.001	1.004	11.127	0.549	0.549	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.009	0.008	9.161	0.070	0.070	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.019	-0.011	7.185	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.907	-0.948	9.363	-0.734	-0.734	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.155	-0.083	12.223	0.187	0.187	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.015	-0.003	11.152	0.125	0.125	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.018	0.017	10.460	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.067	-0.067	5.727	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.910	0.940	2.954	-1.093	-0.095	0.119	-0.303	-0.814	0.000
79	A	79	ALA	0	0.034	0.000	2.164	-3.412	-4.303	6.732	-2.517	-3.324	-0.026
80	A	80	TRP	0	-0.025	-0.004	2.075	-1.675	-1.620	7.569	-2.106	-5.518	-0.007
81	A	81	ILE	0	-0.022	-0.025	3.172	0.707	0.266	0.112	0.727	-0.398	0.000
82	A	82	ASP	-1	-0.800	-0.904	6.837	0.259	0.259	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.046	0.019	8.820	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.021	-0.007	11.139	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.071	-0.034	10.596	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.144	-0.085	11.126	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.803	-0.889	14.397	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.802	0.900	16.946	0.226	0.226	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.785	-0.868	20.189	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.933	-0.952	23.311	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.022	-0.012	25.075	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.019	0.003	27.172	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.852	0.896	28.764	0.075	0.075	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.981	0.983	30.912	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.837	-0.916	31.421	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.003	0.005	31.565	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.856	-0.944	33.546	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.958	-0.974	36.500	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.057	-0.042	35.828	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.008	-0.024	36.403	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.098	-0.045	39.010	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.866	0.940	39.959	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.018	0.029	38.982	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-1.003	-1.006	43.406	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.022	0.019	41.712	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.070	-0.059	46.132	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.039	0.034	48.292	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.045	0.028	50.722	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.033	-0.040	53.618	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.852	0.937	52.364	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.998	1.021	46.860	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.122	-0.081	46.187	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.872	-0.948	43.328	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.003	0.023	39.790	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.030	-0.026	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.004	-0.008	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.000	0.013	35.722	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.030	-0.021	35.183	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.967	0.991	35.202	0.058	0.058	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.808	-0.897	31.753	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.042	-0.016	30.509	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.013	0.002	30.292	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.017	0.015	27.467	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.883	-0.950	25.260	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.052	-0.032	25.524	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.001	-0.026	25.833	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.054	0.033	22.496	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.029	-0.028	21.060	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.827	0.934	20.502	0.091	0.091	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.892	0.946	18.942	0.278	0.278	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.891	0.938	19.740	0.260	0.260	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.010	0.021	25.117	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.004	-0.011	27.803	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.001	-0.012	30.524	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.014	-0.013	32.302	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.008	0.006	35.819	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.092	0.042	39.321	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.053	-0.005	41.748	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.001	-0.033	39.604	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.033	0.013	40.197	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.858	0.905	36.373	0.128	0.128	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.024	0.027	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.027	0.010	40.178	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.017	0.001	34.404	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.018	-0.015	35.529	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.019	0.020	36.469	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.007	-0.009	36.389	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.022	-0.004	30.521	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	-0.002	33.452	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.831	0.911	35.642	0.053	0.053	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.030	0.011	28.857	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.018	0.010	28.988	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.013	-0.019	32.872	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.853	-0.917	36.072	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.068	-0.026	31.099	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.064	-0.046	26.537	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.894	-0.950	32.017	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.044	0.008	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.882	0.949	33.207	0.076	0.076	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.012	-0.011	33.237	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.048	-0.018	33.056	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.009	-0.012	34.137	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.001	-0.012	33.549	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.012	0.009	37.008	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.010	0.001	39.644	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.028	0.005	41.308	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.041	0.004	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.042	0.024	46.835	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.041	0.012	43.031	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.029	-0.012	43.752	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.020	-0.002	44.785	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.055	-0.009	46.409	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.016	0.003	39.204	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.017	-0.009	44.287	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.870	-0.952	45.815	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.837	-0.924	45.173	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.053	-0.032	38.850	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.026	-0.016	44.729	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.898	-0.929	47.928	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.036	-0.038	43.293	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.889	0.950	46.797	0.043	0.043	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.011	0.014	40.844	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.010	-0.009	38.638	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.060	0.032	44.820	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.108	0.031	46.746	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.030	0.009	47.934	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.037	-0.018	42.352	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.032	0.017	42.901	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.905	0.967	42.913	0.072	0.072	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.843	0.933	43.097	0.061	0.061	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.016	-0.014	40.190	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.012	0.000	44.679	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.011	-0.029	46.073	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.000	0.005	47.259	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.036	0.004	47.991	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.006	-0.001	49.325	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.945	0.949	52.118	0.049	0.049	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.859	-0.938	52.403	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.687	-0.846	47.765	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.840	0.923	48.008	0.048	0.048	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.035	0.012	49.456	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.829	0.923	46.202	0.061	0.061	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.037	-0.029	44.407	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.858	-0.925	42.349	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.080	-0.019	42.017	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.028	0.020	38.604	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.030	0.026	37.808	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.004	0.008	38.128	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.029	0.016	38.638	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.035	0.004	39.906	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.006	0.014	39.873	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.070	0.017	31.451	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.010	-0.012	38.237	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.021	-0.010	41.064	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.034	0.021	35.086	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.003	-0.012	35.123	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.881	0.954	37.058	0.100	0.100	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.051	-0.006	36.750	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.045	0.027	36.355	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LYS	1	1.001	0.977	26.842	0.204	0.204	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.874	-0.943	32.210	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.002	0.018	33.633	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.040	30.754	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.010	0.009	29.897	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.007	0.005	30.764	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.035	-0.014	31.264	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.052	0.035	28.723	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.061	-0.024	28.160	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.016	-0.002	29.266	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.032	-0.009	30.136	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.002	-0.005	32.261	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.814	-0.905	33.805	-0.128	-0.128	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.856	-0.937	36.534	-0.127	-0.127	0.000	0.000	0.000	0.000
234	A	234	CYS	0	-0.002	-0.003	31.762	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.040	0.070	33.425	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.019	-0.020	34.662	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.008	0.008	32.769	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.037	0.016	33.541	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.110	0.039	30.121	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.937	0.977	30.361	0.157	0.157	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.002	-0.009	32.343	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.027	0.013	27.218	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.020	-0.027	27.527	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.047	-0.010	28.579	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.043	0.025	29.685	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.023	-0.001	23.444	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.022	-0.016	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.055	-0.017	25.873	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.030	-0.007	26.753	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.060	0.016	23.909	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.054	0.022	23.569	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.068	-0.016	25.766	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.019	0.016	22.489	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.011	0.008	23.606	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.900	0.952	23.381	0.263	0.263	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.024	0.014	26.399	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.014	0.029	28.940	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.024	-0.027	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.006	-0.049	33.326	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.017	0.019	34.361	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.006	-0.003	35.968	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.032	-0.019	29.508	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.869	0.932	29.398	0.202	0.202	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.843	-0.901	34.671	-0.148	-0.148	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.070	-0.038	33.509	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.885	0.952	34.340	0.149	0.149	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.035	-0.003	29.912	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.078	0.051	26.290	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.033	-0.002	25.238	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.008	0.010	21.330	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.041	0.008	22.953	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.036	-0.019	25.011	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.008	0.000	20.473	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.001	0.025	20.392	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.048	-0.012	21.372	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.040	-0.049	24.149	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.068	0.050	20.902	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.948	-0.981	18.947	-0.381	-0.381	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.026	-0.023	22.456	0.030	0.030	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.069	0.048	25.260	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.892	0.949	27.340	0.157	0.157	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.053	0.040	30.721	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.043	-0.046	32.488	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.039	0.002	30.474	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.008	-0.016	33.740	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.033	0.032	34.432	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.858	-0.927	40.645	-0.071	-0.071	0.000	0.000	0.000	0.000
288	A	297	LEU	0	0.009	0.012	42.614	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.894	0.971	43.523	0.071	0.071	0.000	0.000	0.000	0.000
290	A	299	ILE	0	0.001	0.013	45.175	0.003	0.003	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.007	-0.023	46.772	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	301	SER	0	0.036	0.016	49.130	0.002	0.002	0.000	0.000	0.000	0.000
293	A	302	ILE	0	-0.050	-0.024	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	303	PHE	0	0.001	-0.009	51.249	0.002	0.002	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.037	0.016	55.846	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.839	0.938	59.429	0.028	0.028	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.050	-0.043	61.168	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.021	0.001	64.931	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.734	-0.876	65.409	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.875	-0.942	67.718	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.044	-0.027	67.173	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.018	0.004	65.883	0.000	0.000	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.030	-0.012	68.035	0.001	0.001	0.000	0.000	0.000	0.000
304	A	313	LYS	1	0.899	0.961	70.737	0.020	0.020	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.032	-0.003	66.927	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	LYS	1	0.977	0.980	68.296	0.014	0.014	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.002	0.005	69.442	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	LYS	1	0.919	0.991	70.592	0.017	0.017	0.000	0.000	0.000	0.000
309	A	318	THR	0	0.050	0.018	69.214	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	319	TYR	0	0.060	0.021	62.652	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	320	GLN	0	0.034	0.015	67.368	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.828	-0.913	69.905	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.736	-0.868	64.489	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	323	ILE	0	-0.018	-0.015	64.580	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	324	LYS	1	0.886	0.940	67.787	0.018	0.018	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.011	0.002	70.648	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	326	ILE	0	-0.022	-0.006	64.733	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	327	THR	0	-0.035	-0.021	67.046	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.013	0.017	68.247	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.026	-0.008	68.381	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	SER	0	0.032	0.012	69.812	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.974	0.970	68.571	0.026	0.026	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.831	0.913	61.900	0.031	0.031	0.000	0.000	0.000	0.000
324	A	333	ASN	0	0.044	0.018	65.435	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.979	0.987	66.753	0.028	0.028	0.000	0.000	0.000	0.000
326	A	335	TRP	0	0.002	0.001	57.563	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	336	ILE	0	0.018	-0.001	61.592	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.033	0.028	62.377	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.840	0.910	63.317	0.036	0.036	0.000	0.000	0.000	0.000
330	A	339	LEU	0	-0.080	-0.021	56.133	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	340	ALA	0	0.028	0.002	59.086	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	341	ILE	0	0.053	0.020	60.213	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.930	0.975	57.556	0.046	0.046	0.000	0.000	0.000	0.000
334	A	343	LEU	0	-0.084	-0.054	54.220	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	ALA	0	0.018	0.027	56.667	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	345	GLN	0	-0.004	-0.029	58.888	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.841	0.949	51.454	0.065	0.065	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.860	-0.927	54.919	-0.065	-0.065	0.000	0.000	0.000	0.000
339	A	348	GLU	-1	-0.936	-0.986	51.112	-0.072	-0.072	0.000	0.000	0.000	0.000
340	A	349	ASN	0	-0.051	-0.057	55.223	0.004	0.004	0.000	0.000	0.000	0.000
341	A	350	ALA	0	-0.015	-0.017	55.510	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	351	PHE	0	0.043	0.014	56.970	0.002	0.002	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.030	-0.003	58.366	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.023	0.001	57.995	0.001	0.001	0.000	0.000	0.000	0.000
345	A	354	PHE	0	0.035	0.019	61.101	0.001	0.001	0.000	0.000	0.000	0.000
346	A	355	LYS	1	0.952	0.977	64.240	0.025	0.025	0.000	0.000	0.000	0.000
347	A	356	HIS	0	-0.008	-0.021	65.938	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.103	0.045	69.647	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	358	SER	0	0.001	0.011	71.588	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	359	HIS	0	-0.026	-0.005	65.077	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	GLY	0	0.033	0.007	67.791	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.997	0.989	68.780	0.026	0.026	0.000	0.000	0.000	0.000
353	A	362	ALA	0	0.028	0.034	71.123	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.046	-0.036	65.057	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	364	PHE	0	-0.025	-0.023	68.373	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.842	-0.930	69.466	-0.031	-0.031	0.000	0.000	0.000	0.000
357	A	366	LEU	0	-0.114	-0.049	69.538	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ILE	0	-0.038	-0.016	64.766	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.997	0.997	68.542	0.036	0.036	0.000	0.000	0.000	0.000
360	A	369	ASN	0	-0.072	-0.017	71.153	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.879	-0.942	68.626	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	371	TYR	0	-0.124	-0.101	62.707	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	372	ASP	-1	-0.823	-0.905	68.536	-0.038	-0.038	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.919	0.968	63.171	0.051	0.051	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.009	-0.012	65.025	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	375	TYR	0	0.013	-0.002	64.933	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	TYR	0	0.018	0.013	66.432	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	VAL	0	0.042	0.005	65.044	0.000	0.000	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.049	-0.078	66.764	0.000	0.000	0.000	0.000	0.000	0.000
370	A	379	GLY	0	0.008	0.035	68.691	0.001	0.001	0.000	0.000	0.000	0.000
371	A	380	GLU	-1	-0.850	-0.942	70.810	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.003	-0.016	68.086	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.922	-0.915	67.791	-0.034	-0.034	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.003	-0.002	68.405	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	384	GLU	-1	-0.876	-0.946	69.699	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	385	THR	0	-0.027	-0.020	64.853	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	386	ARG	1	0.933	0.932	63.787	0.036	0.036	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.009	0.019	64.441	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	388	ILE	0	0.097	0.052	63.641	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	389	MET	0	-0.066	-0.040	59.796	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	390	LYS	1	0.919	0.961	60.223	0.041	0.041	0.000	0.000	0.000	0.000
382	A	391	THR	0	0.069	0.047	61.423	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	392	LEU	0	-0.077	-0.023	56.178	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	393	ALA	0	-0.059	-0.061	56.713	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	394	GLU	-1	-0.938	-0.948	56.669	-0.054	-0.054	0.000	0.000	0.000	0.000
386	A	395	ASN	0	-0.020	-0.043	55.090	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	396	GLY	0	0.019	0.046	57.767	0.000	0.000	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.845	0.927	53.937	0.065	0.065	0.000	0.000	0.000	0.000
389	A	398	GLY	0	0.084	0.055	58.477	0.001	0.001	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.012	0.043	59.804	0.002	0.002	0.000	0.000	0.000	0.000
391	A	400	ILE	0	0.010	0.012	60.230	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	401	ILE	0	0.016	0.002	60.536	0.001	0.001	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.028	-0.016	62.119	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	403	ALA	0	0.070	0.025	62.686	0.001	0.001	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.007	0.017	63.637	0.000	0.000	0.000	0.000	0.000	0.000
396	A	405	TYR	0	-0.034	-0.055	58.100	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.006	0.014	60.927	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	407	VAL	0	0.057	0.045	62.449	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	408	PHE	0	-0.010	-0.007	55.153	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.101	-0.033	57.874	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	410	THR	0	-0.010	-0.004	58.423	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	411	GLY	0	0.032	0.016	59.919	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	412	ILE	0	-0.046	0.002	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.004	-0.049	56.000	0.000	0.000	0.000	0.000	0.000	0.000
405	A	414	VAL	0	-0.024	-0.004	54.660	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	415	LYS	1	1.023	1.025	52.982	0.060	0.060	0.000	0.000	0.000	0.000
407	A	416	ASN	0	-0.059	-0.006	52.363	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	417	LEU	0	0.002	-0.010	52.971	0.001	0.001	0.000	0.000	0.000	0.000
409	A	418	HIS	0	0.069	0.067	50.552	0.000	0.000	0.000	0.000	0.000	0.000
410	A	419	HIS	0	0.031	0.019	51.060	0.000	0.000	0.000	0.000	0.000	0.000
411	A	420	VAL	0	0.034	0.027	53.314	0.002	0.002	0.000	0.000	0.000	0.000
412	A	421	VAL	0	0.004	-0.010	54.475	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	422	LEU	0	0.006	0.004	54.106	0.002	0.002	0.000	0.000	0.000	0.000
414	A	423	ALA	0	0.052	0.031	58.010	0.001	0.001	0.000	0.000	0.000	0.000
415	A	424	HIS	0	-0.044	-0.023	61.094	0.002	0.002	0.000	0.000	0.000	0.000
416	A	425	GLY	0	0.045	0.030	58.605	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	426	VAL	0	0.035	0.017	55.125	0.002	0.002	0.000	0.000	0.000	0.000
418	A	427	LYS	1	0.880	0.939	57.520	0.025	0.025	0.000	0.000	0.000	0.000
419	A	428	SER	0	0.043	-0.008	54.652	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.916	0.967	52.839	0.023	0.023	0.000	0.000	0.000	0.000
421	A	430	ILE	0	0.084	0.039	47.255	0.000	0.000	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.043	0.027	50.910	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	432	VAL	0	0.002	-0.007	52.224	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	433	LEU	0	0.053	0.033	47.684	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	434	GLN	0	0.039	0.034	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	435	THR	0	-0.061	-0.023	49.619	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	436	ILE	0	0.017	0.002	50.962	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	437	GLY	0	0.030	0.013	47.941	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	438	ARG	1	0.950	0.961	48.588	0.040	0.040	0.000	0.000	0.000	0.000
430	A	439	VAL	0	-0.042	-0.034	50.007	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	440	LEU	0	0.014	-0.001	49.551	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.827	0.930	44.419	0.064	0.064	0.000	0.000	0.000	0.000
433	A	442	LYS	1	0.912	0.967	48.042	0.050	0.050	0.000	0.000	0.000	0.000
434	A	443	HIS	0	0.030	0.005	50.743	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	444	GLY	0	-0.018	0.004	51.399	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	445	SER	0	0.038	0.022	45.778	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	446	LYS	1	0.971	0.986	46.372	0.086	0.086	0.000	0.000	0.000	0.000
438	A	447	THR	0	0.001	-0.031	43.502	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	448	ILE	0	-0.018	0.027	41.620	0.000	0.000	0.000	0.000	0.000	0.000
440	A	449	ALA	0	-0.001	0.011	45.113	0.000	0.000	0.000	0.000	0.000	0.000
441	A	450	THR	0	-0.030	-0.033	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	451	VAL	0	-0.017	-0.020	48.915	0.003	0.003	0.000	0.000	0.000	0.000
443	A	452	TRP	0	-0.036	-0.041	50.754	0.000	0.000	0.000	0.000	0.000	0.000
444	A	453	ASP	-1	-0.773	-0.852	52.047	-0.038	-0.038	0.000	0.000	0.000	0.000
445	A	454	LEU	0	-0.014	-0.009	53.887	0.000	0.000	0.000	0.000	0.000	0.000
446	A	455	ILE	0	-0.005	0.015	52.865	0.002	0.002	0.000	0.000	0.000	0.000
447	A	456	ASP	-1	-0.773	-0.859	57.292	-0.032	-0.032	0.000	0.000	0.000	0.000
448	A	457	ASP	-1	-0.772	-0.869	58.213	-0.027	-0.027	0.000	0.000	0.000	0.000
449	A	458	ALA	0	-0.024	-0.022	60.276	0.000	0.000	0.000	0.000	0.000	0.000
450	A	459	GLY	0	0.039	0.028	61.404	0.001	0.001	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.009	-0.022	62.437	0.000	0.000	0.000	0.000	0.000	0.000
452	A	461	LYS	1	0.863	0.932	61.631	0.025	0.025	0.000	0.000	0.000	0.000
453	A	462	PRO	0	-0.010	-0.017	61.185	0.001	0.001	0.000	0.000	0.000	0.000
454	A	463	LYS	1	0.984	0.993	64.319	0.011	0.011	0.000	0.000	0.000	0.000
455	A	464	SER	0	0.047	0.033	65.014	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	465	ALA	0	0.069	0.028	62.171	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	466	ASN	0	0.005	0.003	60.699	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.045	-0.015	59.989	0.001	0.001	0.000	0.000	0.000	0.000
459	A	468	LYS	1	1.015	1.013	50.736	0.012	0.012	0.000	0.000	0.000	0.000
460	A	469	LYS	1	0.959	0.971	55.342	0.012	0.012	0.000	0.000	0.000	0.000
461	A	470	LYS	1	0.985	1.007	54.598	0.031	0.031	0.000	0.000	0.000	0.000
462	A	471	TYR	0	-0.083	-0.096	57.352	0.000	0.000	0.000	0.000	0.000	0.000
463	A	472	VAL	0	-0.055	-0.019	59.871	0.001	0.001	0.000	0.000	0.000	0.000
464	A	473	HIS	0	0.003	-0.011	62.584	0.001	0.001	0.000	0.000	0.000	0.000
465	A	474	LEU	0	0.041	0.017	57.435	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	475	ASN	0	0.004	0.020	61.825	0.001	0.001	0.000	0.000	0.000	0.000
467	A	476	TYR	0	-0.013	-0.062	61.592	0.000	0.000	0.000	0.000	0.000	0.000
468	A	477	LEU	0	-0.035	-0.020	60.350	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	478	LEU	0	-0.009	0.013	56.691	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	479	LYS	1	0.924	0.966	56.509	0.018	0.018	0.000	0.000	0.000	0.000
471	A	480	HIS	0	0.035	0.023	55.611	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	481	GLY	0	0.028	0.007	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	482	ILE	0	-0.031	-0.018	51.512	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	483	ASP	-1	-0.825	-0.898	50.852	-0.025	-0.025	0.000	0.000	0.000	0.000
475	A	484	ARG	1	0.762	0.848	50.408	0.035	0.035	0.000	0.000	0.000	0.000
476	A	485	ILE	0	-0.031	-0.012	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	486	GLN	0	-0.019	-0.005	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	487	ARG	1	0.915	0.959	45.442	0.031	0.031	0.000	0.000	0.000	0.000
479	A	488	TYR	0	-0.029	-0.033	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	489	ALA	0	-0.006	0.009	41.826	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	490	ASP	-1	-0.875	-0.930	40.563	-0.037	-0.037	0.000	0.000	0.000	0.000
482	A	491	GLU	-1	-0.947	-0.988	40.354	-0.042	-0.042	0.000	0.000	0.000	0.000
483	A	492	LYS	1	0.900	0.958	34.830	0.054	0.054	0.000	0.000	0.000	0.000
484	A	493	PHE	0	-0.002	-0.007	38.965	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	494	ASN	0	0.044	0.028	40.254	0.000	0.000	0.000	0.000	0.000	0.000
486	A	495	TYR	0	-0.009	-0.008	41.426	0.001	0.001	0.000	0.000	0.000	0.000
487	A	496	VAL	0	-0.002	0.002	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.004	0.005	45.374	0.004	0.004	0.000	0.000	0.000	0.000
489	A	498	LYS	1	0.937	0.974	48.611	0.059	0.059	0.000	0.000	0.000	0.000
490	A	499	THR	0	-0.019	0.005	51.416	0.002	0.002	0.000	0.000	0.000	0.000
491	A	500	VAL	0	0.001	0.001	54.653	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	501	ASN	0	-0.004	0.009	57.890	0.002	0.002	0.000	0.000	0.000	0.000
493	A	502	LEU	0	-0.008	-0.001	61.423	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	503	LEU	0	0.005	0.003	63.879	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)