FMO DATABASE

FMODB ID: YNVL2

Calculation Name: 3CR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CR8

Chain ID: A

ChEMBL ID:

UniProt ID: Q3SM86

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8927103.968256
FMO2-HF: Nuclear repulsion	8734526.292843
FMO2-HF: Total energy	-192577.675413
FMO2-MP2: Total energy	-193140.836733

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-39.482	-32.854	10.811	-6.991	-10.448	-0.016

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.005

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	5	LEU	0	-0.005	0.000	2.060	-13.729	-12.666	5.114	-2.937	-3.240	-0.031
4	A	6	ILE	0	-0.013	0.026	3.797	1.151	1.384	-0.001	-0.031	-0.201	0.000
5	A	7	GLU	-1	-0.813	-0.872	5.171	-2.713	-2.664	-0.001	-0.002	-0.046	0.000
6	A	8	PRO	0	-0.002	-0.011	8.869	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.014	-0.026	11.920	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.000	-0.003	13.562	0.116	0.116	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.022	-0.007	13.308	0.084	0.084	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.054	-0.038	14.130	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.036	-0.012	14.487	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.005	0.012	16.627	0.071	0.071	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.027	-0.031	20.216	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.020	0.023	22.830	0.020	0.020	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.042	-0.010	26.072	0.044	0.044	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.819	-0.903	27.247	-0.375	-0.375	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.037	-0.047	28.045	0.027	0.027	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.933	-0.954	31.227	-0.241	-0.241	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.833	0.905	30.858	0.362	0.362	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.848	0.936	32.863	0.246	0.246	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.813	-0.914	34.708	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.010	0.007	38.012	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.032	0.018	33.552	0.009	0.009	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.863	0.931	35.484	0.231	0.231	0.000	0.000	0.000	0.000
25	A	27	HIS	0	-0.008	0.001	39.409	0.010	0.010	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.798	-0.874	39.563	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.030	0.011	39.743	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.074	-0.025	41.824	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.119	-0.065	45.034	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.033	-0.003	40.822	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.018	-0.009	44.037	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.004	-0.006	41.879	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.044	-0.020	37.837	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.791	-0.859	39.075	-0.174	-0.174	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.077	-0.039	33.167	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.739	-0.849	35.419	-0.189	-0.189	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.058	0.025	30.173	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.011	0.003	30.435	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.015	0.015	30.011	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.008	0.003	30.827	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.044	-0.011	26.566	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.841	-0.887	26.008	-0.426	-0.426	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.002	-0.006	26.444	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.860	-0.917	24.470	-0.380	-0.380	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.052	-0.028	20.318	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.010	0.006	21.893	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.013	0.008	23.304	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.052	-0.033	20.301	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.074	0.047	19.287	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.028	-0.006	17.342	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.081	-0.071	17.604	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.028	0.022	16.223	0.052	0.052	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.012	-0.011	17.189	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.012	-0.013	19.510	0.060	0.060	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.020	-0.040	22.809	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.057	0.029	25.447	0.032	0.032	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.054	-0.012	27.464	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	60	MET	0	0.005	0.012	25.117	0.022	0.022	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.026	-0.005	30.362	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.856	0.908	33.142	0.186	0.186	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.011	-0.014	34.815	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.025	0.003	29.517	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.047	-0.008	29.940	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.099	0.048	30.890	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.875	0.948	28.364	0.358	0.358	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.027	-0.006	25.741	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.965	-0.999	27.846	-0.253	-0.253	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.097	-0.045	30.318	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.055	-0.038	28.541	0.011	0.011	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.098	-0.039	23.612	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.016	0.003	23.510	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.041	0.032	22.231	0.035	0.035	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.868	-0.939	25.588	-0.351	-0.351	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.858	-0.904	22.955	-0.580	-0.580	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.022	-0.008	24.936	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.079	-0.060	19.401	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.012	0.000	18.257	0.046	0.046	0.000	0.000	0.000	0.000
78	A	80	TRP	0	0.034	0.012	18.762	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.014	0.012	19.836	0.061	0.061	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.032	-0.007	22.651	0.064	0.064	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.012	-0.006	25.112	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.025	0.022	23.852	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.029	-0.022	27.513	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.032	0.039	31.109	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.045	-0.040	33.176	0.020	0.020	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.046	0.004	36.065	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.875	0.920	39.142	0.159	0.159	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.770	-0.888	42.447	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.814	0.887	44.665	0.123	0.123	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.007	0.005	46.200	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.031	0.010	40.505	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.068	-0.024	44.677	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.839	-0.888	47.452	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.811	0.896	42.829	0.160	0.160	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.831	0.894	43.771	0.154	0.154	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.013	0.001	40.648	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.033	-0.003	40.627	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.819	-0.889	42.089	-0.165	-0.165	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.752	0.840	36.316	0.237	0.237	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.022	-0.009	38.912	0.013	0.013	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.039	0.021	38.066	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.021	-0.010	33.222	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.830	0.878	36.171	0.160	0.160	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.778	-0.907	35.077	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.025	0.007	36.733	0.007	0.007	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.981	-0.978	39.288	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.024	0.000	40.481	0.006	0.006	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.057	-0.033	34.254	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.051	-0.025	36.081	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.017	0.003	32.108	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.056	0.006	31.814	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.028	0.005	33.870	0.020	0.020	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.003	0.003	33.190	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.023	0.000	34.926	0.024	0.024	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.026	-0.002	35.817	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.037	0.000	34.282	0.010	0.010	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.882	-0.956	36.635	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.005	0.007	38.038	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	TRP	0	-0.045	-0.010	34.208	0.011	0.011	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.807	0.910	41.167	0.142	0.142	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.801	-0.870	38.754	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.016	0.009	41.426	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.831	-0.912	40.208	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.818	0.907	36.301	0.186	0.186	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.060	0.003	40.974	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	HIS	0	0.024	0.007	35.317	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.020	-0.010	35.977	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.031	0.018	33.354	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.031	0.015	32.464	0.019	0.019	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.829	-0.903	28.626	-0.446	-0.446	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.020	-0.014	29.468	0.028	0.028	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.806	-0.876	29.975	-0.322	-0.322	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.025	-0.002	29.769	0.021	0.021	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.050	-0.035	30.794	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.064	-0.046	31.082	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.041	0.027	24.702	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.008	-0.005	28.330	0.022	0.022	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.029	-0.003	30.360	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.007	-0.007	27.653	0.029	0.029	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.015	-0.016	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.805	-0.858	29.909	-0.175	-0.175	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.001	-0.030	26.298	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.064	0.042	25.763	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.022	-0.013	24.667	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.014	-0.008	21.632	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.796	0.898	20.829	0.207	0.207	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.002	0.016	18.038	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.051	-0.015	19.155	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.002	-0.012	15.201	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.033	0.022	14.627	-0.155	-0.155	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.843	-0.885	15.968	-0.531	-0.531	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.020	-0.012	12.813	0.048	0.048	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.811	0.885	8.679	2.711	2.711	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.011	0.004	12.048	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.084	-0.035	14.301	0.122	0.122	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.035	-0.004	9.105	0.206	0.206	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.022	0.007	10.580	0.167	0.167	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.904	0.957	11.851	0.651	0.651	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.778	0.895	12.026	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.007	0.014	11.168	0.243	0.243	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.072	-0.036	7.740	0.424	0.424	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.895	0.928	3.157	-9.928	-8.070	0.261	-0.949	-1.170	0.007
163	A	165	ARG	1	0.789	0.903	2.335	-22.967	-20.079	5.415	-2.905	-5.398	0.008
164	A	166	ILE	0	-0.004	0.003	3.438	1.119	1.406	0.021	-0.075	-0.233	0.000
165	A	167	ILE	0	0.025	0.022	6.622	-0.474	-0.474	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.024	0.005	9.539	0.028	0.028	0.000	0.000	0.000	0.000
167	A	169	TRP	0	0.016	0.002	12.310	0.065	0.065	0.000	0.000	0.000	0.000
168	A	170	GLN	0	0.045	0.022	14.863	0.073	0.073	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.017	0.003	17.853	0.023	0.023	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.924	0.940	20.574	0.184	0.184	0.000	0.000	0.000	0.000
171	A	173	GLN	0	0.001	0.008	24.751	0.013	0.013	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.035	0.010	25.128	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.031	0.004	19.291	0.013	0.013	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.039	0.043	24.985	0.017	0.017	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.866	0.919	25.295	-0.171	-0.171	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.054	0.042	24.773	0.026	0.026	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.035	0.021	21.595	0.042	0.042	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.017	-0.022	20.463	0.024	0.024	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.787	-0.907	20.154	0.322	0.322	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.032	0.014	17.364	0.058	0.058	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.043	-0.021	16.304	0.042	0.042	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.021	-0.007	15.328	0.111	0.111	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.803	0.876	15.651	-0.461	-0.461	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.004	-0.013	13.448	0.120	0.120	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.006	0.004	11.131	0.214	0.214	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.014	-0.011	10.471	0.427	0.427	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.878	-0.909	11.709	1.028	1.028	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.056	-0.032	8.185	0.021	0.021	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.882	-0.927	6.332	5.928	5.928	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.047	-0.013	6.403	1.242	1.242	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.024	-0.023	7.202	-0.583	-0.583	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.003	0.002	9.475	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.014	0.001	11.777	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.036	-0.016	13.271	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	197	HIS	0	0.043	0.000	15.447	0.027	0.027	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.045	-0.026	17.673	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.032	0.027	21.195	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.036	-0.034	22.914	0.039	0.039	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.012	0.005	25.653	0.007	0.007	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.015	-0.018	27.502	0.015	0.015	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.760	-0.876	31.161	-0.161	-0.161	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.039	-0.025	34.236	0.010	0.010	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.063	-0.043	36.545	0.014	0.014	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.947	-0.977	37.084	-0.138	-0.138	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.033	-0.008	33.358	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.030	0.024	33.327	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.003	-0.009	32.931	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.007	-0.020	28.209	0.012	0.012	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.024	0.008	29.086	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.031	-0.011	31.096	0.011	0.011	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.014	0.018	25.211	0.017	0.017	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.060	0.041	25.373	0.016	0.016	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.867	0.922	26.538	0.062	0.062	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.072	-0.055	27.634	0.021	0.021	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.021	-0.003	20.815	0.018	0.018	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.016	-0.016	24.613	0.024	0.024	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.049	-0.012	26.311	0.017	0.017	0.000	0.000	0.000	0.000
218	A	220	ILE	0	0.002	0.000	23.918	0.018	0.018	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.845	0.900	21.336	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.830	-0.891	22.096	0.119	0.119	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.832	0.904	24.260	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.029	0.021	18.123	0.030	0.030	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.040	0.014	17.000	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.058	0.039	17.169	0.021	0.021	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.005	0.000	15.852	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	228	THR	0	0.000	0.007	11.758	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.008	-0.001	12.757	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLN	0	-0.014	0.002	13.794	0.026	0.026	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.044	-0.017	15.809	0.015	0.015	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.074	-0.033	16.975	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.012	-0.004	18.831	0.042	0.042	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.017	0.016	17.587	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.029	0.020	20.591	0.038	0.038	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.046	0.012	22.729	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.045	0.016	24.525	0.022	0.022	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.055	-0.033	24.676	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.027	0.011	22.873	0.011	0.011	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.838	-0.929	26.104	-0.134	-0.134	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.062	-0.032	25.630	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.025	0.009	25.229	0.011	0.011	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.017	0.003	22.707	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.970	0.986	21.719	0.211	0.211	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.087	0.044	21.917	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.052	-0.025	17.764	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.040	0.019	16.955	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.021	0.014	17.158	-0.106	-0.106	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.843	0.904	17.154	0.277	0.277	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.014	0.017	13.424	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.019	0.020	12.868	-0.227	-0.227	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.027	0.013	14.003	-0.163	-0.163	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.046	-0.017	11.320	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.858	0.912	8.806	2.458	2.458	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.015	-0.018	10.268	-0.499	-0.499	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.008	-0.008	12.667	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.006	0.002	8.659	0.130	0.130	0.000	0.000	0.000	0.000
256	A	258	CYS	0	-0.107	-0.043	6.693	-0.694	-0.694	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.073	0.029	3.742	-0.998	-0.748	0.002	-0.092	-0.160	0.000
258	A	260	LEU	0	-0.009	0.003	5.683	0.792	0.792	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.027	-0.010	8.622	-0.147	-0.147	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.031	0.025	12.283	0.095	0.095	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.011	0.004	15.379	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.813	-0.933	19.198	-0.156	-0.156	0.000	0.000	0.000	0.000
263	A	287	PRO	0	-0.027	-0.014	20.286	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	288	SER	0	-0.016	-0.025	20.555	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	289	VAL	0	-0.044	-0.020	19.404	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.020	-0.011	16.089	-0.087	-0.087	0.000	0.000	0.000	0.000
267	A	291	GLU	-1	-0.912	-0.927	15.604	-0.282	-0.282	0.000	0.000	0.000	0.000
268	A	292	ARG	0	0.037	0.014	16.932	-0.111	-0.111	0.000	0.000	0.000	0.000
269	A	293	ALA	0	-0.013	-0.014	13.808	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.793	-0.863	9.929	-0.510	-0.510	0.000	0.000	0.000	0.000
271	A	295	LYN	0	-0.022	0.000	11.486	-0.221	-0.221	0.000	0.000	0.000	0.000
272	A	296	ILE	0	-0.061	-0.010	12.774	-0.132	-0.132	0.000	0.000	0.000	0.000
273	A	297	GLY	0	0.007	0.008	8.668	-0.306	-0.306	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.077	-0.047	7.429	-0.647	-0.647	0.000	0.000	0.000	0.000
275	A	299	ARG	1	0.848	0.896	8.575	-0.121	-0.121	0.000	0.000	0.000	0.000
276	A	300	LEU	0	-0.035	-0.008	10.473	0.122	0.122	0.000	0.000	0.000	0.000
277	A	301	ILE	0	0.006	-0.002	12.376	0.106	0.106	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.020	0.006	15.049	-0.053	-0.053	0.000	0.000	0.000	0.000
279	A	303	TYR	0	-0.013	-0.023	18.806	0.062	0.062	0.000	0.000	0.000	0.000
280	A	304	PRO	0	0.000	0.013	20.188	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	305	ARG	1	0.872	0.928	23.194	-0.117	-0.117	0.000	0.000	0.000	0.000
282	A	306	MET	0	-0.032	0.012	22.522	0.022	0.022	0.000	0.000	0.000	0.000
283	A	307	VAL	0	-0.001	-0.006	25.983	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	308	TYR	0	-0.011	0.007	28.460	0.026	0.026	0.000	0.000	0.000	0.000
285	A	309	VAL	0	0.011	-0.007	29.055	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.878	-0.952	31.495	0.154	0.154	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.873	-0.938	34.108	0.180	0.180	0.000	0.000	0.000	0.000
288	A	312	ARG	1	0.786	0.861	25.656	-0.364	-0.364	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.025	0.004	29.840	0.019	0.019	0.000	0.000	0.000	0.000
290	A	314	GLU	-1	-0.809	-0.870	25.652	0.384	0.384	0.000	0.000	0.000	0.000
291	A	315	HIS	0	-0.096	-0.070	25.087	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.016	0.015	23.715	0.034	0.034	0.000	0.000	0.000	0.000
293	A	317	PRO	0	0.003	-0.008	21.298	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	318	GLU	-1	-0.930	-0.974	24.459	0.132	0.132	0.000	0.000	0.000	0.000
295	A	319	ALA	0	-0.036	-0.019	25.185	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-0.858	-0.928	20.674	0.471	0.471	0.000	0.000	0.000	0.000
297	A	321	ALA	0	-0.021	0.009	25.488	0.013	0.013	0.000	0.000	0.000	0.000
298	A	322	PRO	0	0.006	-0.009	28.681	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	323	GLN	0	0.005	-0.001	31.244	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.003	0.004	34.167	0.000	0.000	0.000	0.000	0.000	0.000
301	A	325	ALA	0	0.005	0.029	33.838	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	326	ARG	1	0.811	0.881	35.937	-0.146	-0.146	0.000	0.000	0.000	0.000
303	A	327	LEU	0	0.035	0.022	31.577	0.008	0.008	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.035	-0.007	33.282	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	329	THR	0	0.005	-0.005	31.475	0.005	0.005	0.000	0.000	0.000	0.000
306	A	330	LEU	0	0.005	-0.002	33.289	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	331	SER	0	0.024	0.019	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.059	0.016	33.707	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	GLU	-1	-0.831	-0.904	34.291	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.754	-0.845	37.884	0.038	0.038	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.006	-0.016	34.229	0.002	0.002	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.012	-0.023	37.091	0.000	0.000	0.000	0.000	0.000	0.000
313	A	337	ARG	1	0.902	0.939	38.678	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	338	ARG	1	0.769	0.857	39.564	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	339	MET	0	-0.007	0.004	36.638	0.004	0.004	0.000	0.000	0.000	0.000
316	A	340	ARG	1	0.852	0.898	38.654	0.010	0.010	0.000	0.000	0.000	0.000
317	A	341	ALA	0	-0.008	-0.006	43.413	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	342	GLY	0	0.005	0.018	44.118	0.002	0.002	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.032	-0.003	43.578	0.005	0.005	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.883	0.924	40.882	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	345	ILE	0	0.004	0.009	35.377	0.001	0.001	0.000	0.000	0.000	0.000
322	A	346	PRO	0	0.002	0.002	35.573	0.003	0.003	0.000	0.000	0.000	0.000
323	A	347	GLU	-1	-0.825	-0.906	35.257	0.111	0.111	0.000	0.000	0.000	0.000
324	A	348	TRP	0	0.041	0.022	31.847	0.006	0.006	0.000	0.000	0.000	0.000
325	A	349	TYR	0	-0.016	0.003	30.678	0.008	0.008	0.000	0.000	0.000	0.000
326	A	350	SER	0	0.009	-0.030	29.555	0.001	0.001	0.000	0.000	0.000	0.000
327	A	351	PHE	0	0.020	0.016	25.859	0.015	0.015	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.024	0.012	31.261	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	353	GLU	-1	-0.760	-0.855	30.174	0.104	0.104	0.000	0.000	0.000	0.000
330	A	354	VAL	0	0.034	0.016	28.380	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	355	LEU	0	0.000	-0.004	31.469	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.029	0.009	34.831	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.774	-0.847	31.697	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.007	-0.007	31.602	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	359	HIS	0	0.021	0.011	35.270	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	360	ARG	1	0.829	0.907	34.663	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	361	GLN	0	-0.102	-0.055	32.159	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	362	THR	0	-0.028	-0.007	37.567	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.038	0.033	39.851	0.006	0.006	0.000	0.000	0.000	0.000
340	A	364	PRO	0	0.004	0.014	42.643	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	365	ARG	1	0.967	0.995	44.832	0.001	0.001	0.000	0.000	0.000	0.000
342	A	366	GLU	-1	-0.716	-0.826	48.046	0.014	0.014	0.000	0.000	0.000	0.000
343	A	367	ARG	1	0.782	0.860	45.068	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	368	GLN	0	-0.031	0.001	45.412	0.000	0.000	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.063	0.047	47.034	0.002	0.002	0.000	0.000	0.000	0.000
346	A	370	PHE	0	0.002	-0.011	49.145	0.000	0.000	0.000	0.000	0.000	0.000
347	A	371	THR	0	-0.012	-0.024	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	372	VAL	0	0.002	0.021	54.680	0.000	0.000	0.000	0.000	0.000	0.000
349	A	373	PHE	0	-0.018	-0.017	57.662	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	374	PHE	0	0.052	0.019	59.672	0.001	0.001	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.011	-0.009	62.068	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.051	0.025	64.532	0.002	0.002	0.000	0.000	0.000	0.000
353	A	377	LEU	0	0.019	0.015	68.029	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	378	SER	0	0.008	0.006	71.280	0.000	0.000	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.081	0.018	71.399	0.001	0.001	0.000	0.000	0.000	0.000
356	A	380	ALA	0	-0.022	-0.005	71.130	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.040	0.035	72.358	0.001	0.001	0.000	0.000	0.000	0.000
358	A	382	LYN	0	-0.017	-0.001	66.727	0.001	0.001	0.000	0.000	0.000	0.000
359	A	383	SER	0	0.011	-0.021	67.712	0.001	0.001	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.082	-0.049	68.887	0.001	0.001	0.000	0.000	0.000	0.000
361	A	385	LEU	0	0.015	0.010	67.671	0.001	0.001	0.000	0.000	0.000	0.000
362	A	386	ALA	0	0.019	0.016	64.663	0.001	0.001	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.926	0.953	65.117	0.016	0.016	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.014	0.017	67.211	0.001	0.001	0.000	0.000	0.000	0.000
365	A	389	LEU	0	0.016	0.009	60.867	0.001	0.001	0.000	0.000	0.000	0.000
366	A	390	ALA	0	0.003	-0.014	62.409	0.001	0.001	0.000	0.000	0.000	0.000
367	A	391	ALA	0	-0.020	-0.014	63.169	0.001	0.001	0.000	0.000	0.000	0.000
368	A	392	ARG	1	0.817	0.874	64.653	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	LEU	0	0.015	-0.002	58.298	0.001	0.001	0.000	0.000	0.000	0.000
370	A	394	MET	0	-0.062	-0.034	59.886	0.001	0.001	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.839	-0.872	61.491	0.002	0.002	0.000	0.000	0.000	0.000
372	A	396	MET	0	-0.043	-0.010	57.629	0.002	0.002	0.000	0.000	0.000	0.000
373	A	397	GLY	0	0.012	0.024	57.199	0.002	0.002	0.000	0.000	0.000	0.000
374	A	398	GLY	0	-0.015	-0.007	52.901	0.000	0.000	0.000	0.000	0.000	0.000
375	A	399	ARG	1	0.791	0.885	50.202	0.003	0.003	0.000	0.000	0.000	0.000
376	A	400	CYS	0	-0.015	-0.011	53.153	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	VAL	0	0.054	0.036	55.253	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	402	THR	0	-0.036	-0.011	56.650	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	403	LEU	0	-0.004	-0.009	58.850	0.000	0.000	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.044	-0.028	57.182	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	405	ASP	-1	-0.801	-0.909	61.793	-0.023	-0.023	0.000	0.000	0.000	0.000
382	A	406	GLY	0	0.052	0.036	65.353	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	ASP	-1	-0.911	-0.959	67.424	-0.024	-0.024	0.000	0.000	0.000	0.000
384	A	408	ILE	0	0.010	0.003	62.275	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	409	VAL	0	0.052	0.035	62.257	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	410	ARG	1	0.883	0.949	64.251	0.032	0.032	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.875	0.920	65.808	0.027	0.027	0.000	0.000	0.000	0.000
388	A	412	HIS	0	0.026	0.023	61.525	0.000	0.000	0.000	0.000	0.000	0.000
389	A	413	LEU	0	0.039	0.037	58.736	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	414	SER	0	-0.019	-0.015	61.605	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	415	SER	0	0.004	0.007	64.632	0.000	0.000	0.000	0.000	0.000	0.000
392	A	416	GLU	-1	-0.957	-0.977	65.948	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	417	LEU	0	-0.028	-0.018	62.591	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	418	GLY	0	0.045	0.039	66.886	0.002	0.002	0.000	0.000	0.000	0.000
395	A	419	PHE	0	-0.014	-0.031	68.308	0.000	0.000	0.000	0.000	0.000	0.000
396	A	420	SER	0	0.013	0.010	67.340	0.001	0.001	0.000	0.000	0.000	0.000
397	A	421	LYS	1	0.862	0.907	66.302	0.040	0.040	0.000	0.000	0.000	0.000
398	A	422	ALA	0	0.072	0.044	62.249	0.000	0.000	0.000	0.000	0.000	0.000
399	A	423	HIS	0	-0.008	-0.011	62.566	0.001	0.001	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.924	0.954	64.287	0.037	0.037	0.000	0.000	0.000	0.000
401	A	425	ASP	-1	-0.711	-0.810	60.201	-0.049	-0.049	0.000	0.000	0.000	0.000
402	A	426	VAL	0	-0.006	0.000	57.919	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	ASN	0	-0.023	-0.011	59.218	0.000	0.000	0.000	0.000	0.000	0.000
404	A	428	VAL	0	0.011	0.010	58.828	0.000	0.000	0.000	0.000	0.000	0.000
405	A	429	ARG	1	0.816	0.881	54.432	0.056	0.056	0.000	0.000	0.000	0.000
406	A	430	ARG	1	0.866	0.936	55.211	0.049	0.049	0.000	0.000	0.000	0.000
407	A	431	ILE	0	-0.005	-0.012	56.380	0.000	0.000	0.000	0.000	0.000	0.000
408	A	432	GLY	0	0.024	0.011	54.998	0.001	0.001	0.000	0.000	0.000	0.000
409	A	433	PHE	0	0.051	0.020	48.690	0.001	0.001	0.000	0.000	0.000	0.000
410	A	434	VAL	0	-0.011	0.009	51.837	0.000	0.000	0.000	0.000	0.000	0.000
411	A	435	ALA	0	0.016	-0.008	53.308	0.002	0.002	0.000	0.000	0.000	0.000
412	A	436	SER	0	-0.037	-0.033	48.930	0.001	0.001	0.000	0.000	0.000	0.000
413	A	437	GLU	-1	-0.754	-0.869	47.040	-0.059	-0.059	0.000	0.000	0.000	0.000
414	A	438	ILE	0	-0.043	-0.008	49.075	0.002	0.002	0.000	0.000	0.000	0.000
415	A	439	THR	0	-0.010	0.005	48.553	0.003	0.003	0.000	0.000	0.000	0.000
416	A	440	LYS	1	0.900	0.944	43.218	0.066	0.066	0.000	0.000	0.000	0.000
417	A	441	ASN	0	-0.126	-0.065	44.981	0.000	0.000	0.000	0.000	0.000	0.000
418	A	442	ARG	1	0.826	0.903	41.683	0.032	0.032	0.000	0.000	0.000	0.000
419	A	443	GLY	0	0.019	0.032	48.131	0.004	0.004	0.000	0.000	0.000	0.000
420	A	444	ILE	0	-0.020	-0.017	51.560	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	445	ALA	0	-0.003	0.000	54.294	0.000	0.000	0.000	0.000	0.000	0.000
422	A	446	ILE	0	-0.009	0.009	56.450	0.000	0.000	0.000	0.000	0.000	0.000
423	A	447	CYS	0	-0.036	-0.012	58.259	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	448	ALA	0	0.045	0.022	61.081	0.001	0.001	0.000	0.000	0.000	0.000
425	A	449	PRO	0	-0.023	0.004	61.359	0.000	0.000	0.000	0.000	0.000	0.000
426	A	450	ILE	0	0.012	-0.007	64.664	0.000	0.000	0.000	0.000	0.000	0.000
427	A	451	ALA	0	0.016	0.002	62.082	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	452	PRO	0	0.002	0.014	64.213	0.001	0.001	0.000	0.000	0.000	0.000
429	A	453	TYR	0	-0.001	-0.022	62.002	0.000	0.000	0.000	0.000	0.000	0.000
430	A	454	ARG	1	0.771	0.847	57.497	0.034	0.034	0.000	0.000	0.000	0.000
431	A	455	GLN	0	-0.043	-0.032	53.907	0.001	0.001	0.000	0.000	0.000	0.000
432	A	456	THR	0	0.000	-0.045	56.423	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	457	ARG	1	0.810	0.885	56.886	0.032	0.032	0.000	0.000	0.000	0.000
434	A	458	ARG	1	0.866	0.937	52.744	0.040	0.040	0.000	0.000	0.000	0.000
435	A	459	ASP	-1	-0.765	-0.867	52.261	-0.059	-0.059	0.000	0.000	0.000	0.000
436	A	460	VAL	0	-0.041	-0.017	51.738	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	461	ARG	1	0.743	0.832	51.845	0.031	0.031	0.000	0.000	0.000	0.000
438	A	462	ALA	0	0.032	0.017	48.369	0.001	0.001	0.000	0.000	0.000	0.000
439	A	463	MET	0	-0.070	-0.029	47.570	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	464	ILE	0	-0.035	-0.018	47.641	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.838	-0.927	47.559	-0.036	-0.036	0.000	0.000	0.000	0.000
442	A	466	ALA	0	-0.050	-0.010	43.363	0.001	0.001	0.000	0.000	0.000	0.000
443	A	467	VAL	0	-0.088	-0.042	42.704	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	468	GLY	0	-0.026	-0.012	44.477	0.003	0.003	0.000	0.000	0.000	0.000
445	A	469	GLY	0	0.026	0.022	46.963	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	470	PHE	0	-0.013	-0.015	49.861	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	471	VAL	0	0.011	-0.004	52.792	0.002	0.002	0.000	0.000	0.000	0.000
448	A	472	GLU	-1	-0.768	-0.847	56.262	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	473	ILE	0	-0.016	-0.007	58.883	0.002	0.002	0.000	0.000	0.000	0.000
450	A	474	HIS	0	0.050	0.010	62.403	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	475	VAL	0	-0.024	-0.024	65.023	0.002	0.002	0.000	0.000	0.000	0.000
452	A	476	ALA	0	-0.005	0.010	68.302	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	477	THR	0	-0.064	-0.026	70.310	0.000	0.000	0.000	0.000	0.000	0.000
454	A	507	ASP	-1	-0.766	-0.848	69.358	-0.037	-0.037	0.000	0.000	0.000	0.000
455	A	508	PRO	0	-0.054	-0.042	70.271	0.001	0.001	0.000	0.000	0.000	0.000
456	A	509	TYR	0	0.008	0.009	65.509	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	510	GLU	-1	-0.839	-0.909	63.334	-0.038	-0.038	0.000	0.000	0.000	0.000
458	A	511	VAL	0	-0.021	-0.013	65.100	0.000	0.000	0.000	0.000	0.000	0.000
459	A	512	PRO	0	-0.035	-0.025	61.622	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	513	GLU	-1	-0.746	-0.843	58.363	-0.032	-0.032	0.000	0.000	0.000	0.000
461	A	514	THR	0	-0.062	-0.033	56.090	0.001	0.001	0.000	0.000	0.000	0.000
462	A	515	PRO	0	-0.027	0.006	57.631	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	516	GLU	-1	-0.756	-0.841	54.901	-0.023	-0.023	0.000	0.000	0.000	0.000
464	A	517	LEU	0	-0.019	-0.021	58.327	0.003	0.003	0.000	0.000	0.000	0.000
465	A	518	ALA	0	-0.001	0.009	62.059	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	519	ILE	0	-0.013	-0.002	65.542	0.002	0.002	0.000	0.000	0.000	0.000
467	A	520	ASP	-1	-0.866	-0.949	68.685	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	521	THR	0	-0.039	-0.024	71.495	0.000	0.000	0.000	0.000	0.000	0.000
469	A	522	THR	0	0.022	-0.004	74.214	0.001	0.001	0.000	0.000	0.000	0.000
470	A	523	GLY	0	-0.037	-0.009	76.800	0.000	0.000	0.000	0.000	0.000	0.000
471	A	524	LEU	0	-0.053	-0.003	71.317	0.001	0.001	0.000	0.000	0.000	0.000
472	A	525	ALA	0	0.024	0.014	75.412	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	526	ILE	0	-0.011	-0.027	71.431	0.000	0.000	0.000	0.000	0.000	0.000
474	A	527	ASP	-1	-0.884	-0.944	71.009	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	528	GLU	-1	-0.863	-0.922	70.328	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.012	0.006	69.480	0.000	0.000	0.000	0.000	0.000	0.000
477	A	530	VAL	0	-0.023	-0.022	66.011	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	531	GLN	0	0.036	0.009	64.880	0.000	0.000	0.000	0.000	0.000	0.000
479	A	532	GLN	0	-0.017	-0.006	64.545	0.001	0.001	0.000	0.000	0.000	0.000
480	A	533	ILE	0	0.002	-0.006	62.261	0.000	0.000	0.000	0.000	0.000	0.000
481	A	534	LEU	0	-0.026	-0.006	61.137	0.000	0.000	0.000	0.000	0.000	0.000
482	A	535	LEU	0	0.000	-0.002	60.562	0.001	0.001	0.000	0.000	0.000	0.000
483	A	536	LYS	1	0.854	0.929	56.379	0.011	0.011	0.000	0.000	0.000	0.000
484	A	537	LEU	0	-0.006	-0.014	56.244	0.000	0.000	0.000	0.000	0.000	0.000
485	A	538	GLU	-1	-0.915	-0.960	55.767	0.010	0.010	0.000	0.000	0.000	0.000
486	A	539	HIS	0	-0.024	-0.017	55.812	0.002	0.002	0.000	0.000	0.000	0.000
487	A	540	GLU	-1	-0.937	-0.941	52.376	-0.008	-0.008	0.000	0.000	0.000	0.000
488	A	541	GLY	0	-0.018	-0.015	51.741	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	542	TYR	0	-0.029	-0.023	49.268	0.000	0.000	0.000	0.000	0.000	0.000
490	A	543	LEU	0	-0.028	-0.001	52.659	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	544	ARG	1	0.832	0.887	50.973	-0.015	-0.015	0.000	0.000	0.000	0.000
492	A	545	LEU	0	0.019	0.004	54.621	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	546	GLU	-1	-0.940	-0.937	54.069	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)