FMO DATABASE

FMODB ID: 5NJKZ

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	OptHSide
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	-8922718.05293
FMO2-HF: Nuclear repulsion	8730143.337478
FMO2-HF: Total energy	-192574.715452
FMO2-MP2: Total energy	-193138.18675

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.
-34.376	-26.289	7.06	-6.089	-9.055	0.037

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 : 0.052 / 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	5	LEU	0	0.000	0.008	2.912	-6.138	-2.502	0.562	-2.202	-1.996	-0.005
4	A	6	ILE	0	-0.015	0.034	4.485	-0.025	0.141	-0.001	-0.008	-0.156	0.000
5	A	7	GLU	-1	-0.831	-0.892	5.471	-2.717	-2.717	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.006	-0.002	8.955	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.017	-0.011	12.076	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.017	0.000	13.511	0.115	0.115	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.034	-0.029	13.317	0.068	0.068	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.062	-0.041	14.158	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.031	-0.015	14.927	0.011	0.011	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.014	0.015	16.877	0.064	0.064	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.016	-0.024	20.416	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.026	0.017	23.039	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.020	-0.005	26.116	0.039	0.039	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.845	-0.917	27.474	-0.309	-0.309	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.031	-0.035	28.552	0.022	0.022	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.884	-0.922	31.728	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.824	0.908	31.526	0.302	0.302	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.846	0.902	33.640	0.179	0.179	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.843	-0.925	35.461	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.002	0.003	38.450	0.008	0.008	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.029	0.024	34.119	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.902	0.946	36.369	0.168	0.168	0.000	0.000	0.000	0.000
25	A	27	HIS	0	-0.014	0.003	40.139	0.009	0.009	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.816	-0.884	40.175	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.040	0.019	40.282	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.028	-0.005	42.344	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.121	-0.055	45.690	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.039	-0.012	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.020	-0.004	44.346	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.005	-0.014	42.127	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.031	-0.007	37.835	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.797	-0.870	39.339	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.081	-0.049	33.122	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.795	-0.891	35.031	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.063	0.017	29.927	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.011	0.001	30.688	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.011	0.018	29.929	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.050	0.025	30.475	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.075	-0.013	26.705	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.806	-0.877	25.558	-0.365	-0.365	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	-0.015	26.284	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.864	-0.918	24.792	-0.278	-0.278	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.054	-0.039	20.182	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.021	-0.011	22.143	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.069	-0.033	23.729	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.008	-0.003	20.668	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.070	0.049	19.165	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.043	-0.021	17.384	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.068	-0.074	17.627	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.027	0.037	16.445	0.048	0.048	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.020	-0.018	17.284	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.013	-0.010	19.730	0.054	0.054	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.015	-0.017	22.876	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.055	0.026	25.495	0.029	0.029	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.041	-0.005	27.731	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	60	MET	0	0.010	0.023	25.148	0.016	0.016	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.033	0.008	30.279	0.021	0.021	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.928	0.977	33.165	0.179	0.179	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.017	-0.010	34.876	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.044	-0.002	29.392	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.046	-0.017	29.853	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.056	0.024	30.998	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.878	0.933	28.525	0.356	0.356	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.004	0.008	25.766	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-1.006	-1.005	27.751	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.074	-0.027	29.933	0.023	0.023	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.045	-0.027	28.024	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.067	-0.021	23.601	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.029	-0.007	23.497	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.015	0.019	21.806	0.035	0.035	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.857	-0.929	25.315	-0.351	-0.351	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.870	-0.910	22.168	-0.609	-0.609	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.045	-0.014	24.815	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.066	-0.070	19.434	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.038	0.016	17.668	0.056	0.056	0.000	0.000	0.000	0.000
78	A	80	TRP	0	0.026	0.005	18.559	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.029	0.013	19.304	0.062	0.062	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.041	-0.011	22.262	0.060	0.060	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.008	0.004	24.799	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.002	0.014	23.348	0.012	0.012	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.016	-0.024	27.125	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.016	0.032	30.682	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.031	-0.041	32.972	0.015	0.015	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.088	0.024	36.040	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.955	0.983	39.116	0.118	0.118	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.816	-0.909	42.313	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.882	0.913	44.462	0.103	0.103	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.077	-0.018	46.638	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.032	0.003	41.012	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.077	-0.035	44.905	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.884	-0.917	47.255	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.854	0.933	43.015	0.139	0.139	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.835	0.882	43.870	0.133	0.133	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.051	0.022	40.633	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.031	-0.004	40.397	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.848	-0.912	41.836	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.766	0.855	36.758	0.203	0.203	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.035	-0.021	38.930	0.012	0.012	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.025	0.020	38.445	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.021	-0.023	33.364	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.842	0.883	36.581	0.126	0.126	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.833	-0.912	35.416	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.034	0.010	36.923	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.972	-0.977	39.616	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.037	-0.013	41.134	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.013	-0.004	34.646	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.054	-0.017	36.463	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.025	-0.021	32.400	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.078	0.025	32.116	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.025	0.010	34.208	0.015	0.015	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.022	0.005	33.367	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.035	0.007	35.027	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.038	-0.004	36.053	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.048	0.013	34.169	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.883	-0.963	36.812	-0.205	-0.205	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.005	0.005	38.238	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	TRP	0	-0.036	-0.011	34.406	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.842	0.933	40.771	0.121	0.121	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.840	-0.920	38.756	-0.172	-0.172	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.011	0.013	41.422	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.872	-0.937	40.045	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.813	0.900	36.303	0.156	0.156	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.039	-0.010	40.623	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	HIS	0	0.054	0.032	34.672	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.039	-0.025	35.692	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.036	0.023	33.525	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.014	0.017	32.677	0.018	0.018	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.864	-0.927	28.834	-0.401	-0.401	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.023	-0.021	29.377	0.025	0.025	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.832	-0.895	30.062	-0.277	-0.277	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.035	0.000	30.234	0.021	0.021	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.075	-0.040	31.213	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.072	-0.048	31.773	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.044	0.018	25.502	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.009	-0.008	28.756	0.019	0.019	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.014	0.005	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.008	-0.018	27.989	0.023	0.023	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.024	-0.013	30.958	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.812	-0.866	30.490	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.010	-0.031	26.863	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.047	0.030	26.548	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.017	-0.010	25.382	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.026	-0.016	22.619	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.848	0.920	21.758	0.128	0.128	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.009	0.017	18.482	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.039	-0.014	19.836	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.024	0.007	15.505	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.021	0.009	15.338	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.833	-0.887	16.811	-0.309	-0.309	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.037	-0.026	13.566	0.063	0.063	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.803	0.876	9.071	2.175	2.175	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.010	0.008	12.988	0.027	0.027	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.050	-0.022	15.280	0.106	0.106	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.009	-0.013	10.154	0.188	0.188	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.028	0.016	11.284	0.193	0.193	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.909	0.965	12.933	0.298	0.298	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.761	0.871	13.183	-0.327	-0.327	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.019	0.021	11.147	0.194	0.194	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.063	-0.022	8.419	0.472	0.472	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.871	0.925	2.955	-10.128	-8.921	1.102	-0.843	-1.466	0.007
163	A	165	ARG	1	0.842	0.938	2.021	-23.232	-20.856	5.390	-2.735	-5.030	0.037
164	A	166	ILE	0	-0.006	-0.015	3.895	0.828	1.062	0.004	-0.056	-0.181	0.000
165	A	167	ILE	0	0.028	0.027	6.905	-0.588	-0.588	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.014	0.005	9.403	0.030	0.030	0.000	0.000	0.000	0.000
167	A	169	TRP	0	0.035	0.005	12.190	0.033	0.033	0.000	0.000	0.000	0.000
168	A	170	GLN	0	0.032	0.010	15.011	0.046	0.046	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.026	-0.001	18.049	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.987	0.995	20.513	0.106	0.106	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.016	-0.006	24.633	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.012	0.010	25.208	0.011	0.011	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.005	0.012	19.545	0.012	0.012	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.034	0.028	25.260	0.012	0.012	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.882	0.940	25.317	-0.221	-0.221	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.065	0.049	24.945	0.029	0.029	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.037	0.026	21.741	0.039	0.039	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.018	-0.025	20.569	0.039	0.039	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.787	-0.905	20.318	0.387	0.387	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.017	0.001	17.107	0.066	0.066	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.038	-0.018	16.271	0.040	0.040	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.014	0.000	15.301	0.139	0.139	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.854	0.924	15.484	-0.499	-0.499	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.007	0.004	13.258	0.123	0.123	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.007	-0.010	10.935	0.239	0.239	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.020	-0.007	10.543	0.436	0.436	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.912	-0.942	11.609	1.134	1.134	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.068	-0.036	7.612	0.084	0.084	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.908	-0.949	6.497	6.183	6.183	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.061	-0.031	6.230	1.523	1.523	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.037	-0.012	7.569	-0.635	-0.635	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.010	-0.008	9.735	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.031	0.009	12.149	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.073	-0.039	13.646	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	197	HIS	0	0.047	-0.006	15.407	0.036	0.036	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.029	-0.013	17.814	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.009	-0.013	21.188	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.023	-0.031	23.012	0.032	0.032	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.009	0.017	25.796	0.007	0.007	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.003	-0.012	27.942	0.009	0.009	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.762	-0.880	31.678	-0.108	-0.108	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.039	-0.027	34.827	0.011	0.011	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.055	-0.039	36.900	0.013	0.013	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.958	-0.975	36.521	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.015	-0.010	33.764	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.011	0.037	33.560	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.020	-0.026	32.911	0.011	0.011	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.013	-0.029	28.410	0.014	0.014	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.025	0.020	29.403	0.012	0.012	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.005	-0.001	30.957	0.012	0.012	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.012	0.017	25.428	0.019	0.019	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.065	0.036	25.817	0.019	0.019	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.845	0.910	27.213	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.063	-0.045	27.978	0.020	0.020	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.022	-0.008	20.910	0.020	0.020	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.035	-0.019	25.154	0.029	0.029	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.055	-0.013	26.809	0.017	0.017	0.000	0.000	0.000	0.000
218	A	220	ILE	0	0.023	0.005	24.169	0.015	0.015	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.853	0.923	21.760	-0.133	-0.133	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.821	-0.907	22.891	0.249	0.249	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.800	0.897	24.676	-0.215	-0.215	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.025	0.016	18.417	0.028	0.028	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.044	0.029	17.063	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.081	0.043	17.925	0.016	0.016	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.038	-0.022	15.524	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	228	THR	0	0.020	0.012	12.066	0.076	0.076	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.015	0.009	13.514	0.042	0.042	0.000	0.000	0.000	0.000
228	A	230	GLN	0	-0.005	0.010	14.272	0.018	0.018	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.042	-0.008	16.320	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.064	-0.022	17.453	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.008	-0.004	19.315	0.016	0.016	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.007	0.010	17.847	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.009	0.013	20.672	0.025	0.025	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.063	0.013	22.929	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.028	0.036	24.850	0.027	0.027	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.034	-0.034	24.251	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.033	0.001	22.410	0.003	0.003	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.834	-0.933	25.679	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.093	-0.037	24.916	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.049	0.014	24.314	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.030	0.012	22.193	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.979	0.989	21.159	0.209	0.209	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.072	0.029	21.166	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.063	-0.019	17.138	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.048	0.004	16.418	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.031	0.022	16.901	-0.099	-0.099	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.859	0.939	16.970	0.212	0.212	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.023	0.009	13.218	-0.057	-0.057	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.037	0.032	12.427	-0.221	-0.221	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.022	0.011	13.886	-0.126	-0.126	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.070	-0.037	11.384	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.856	0.918	9.060	2.520	2.520	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.028	-0.026	10.393	-0.388	-0.388	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.006	0.000	12.806	0.040	0.040	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.015	-0.003	8.949	0.181	0.181	0.000	0.000	0.000	0.000
256	A	258	CYS	0	-0.087	-0.029	6.999	-0.398	-0.398	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.075	0.029	3.585	-1.813	-1.345	0.003	-0.245	-0.226	-0.002
258	A	260	LEU	0	-0.018	-0.007	5.184	0.592	0.592	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.052	-0.020	8.215	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.032	0.031	11.948	0.081	0.081	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.025	-0.015	14.914	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.811	-0.894	17.981	-0.177	-0.177	0.000	0.000	0.000	0.000
263	A	287	PRO	0	0.038	0.031	19.496	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	288	SER	0	-0.111	-0.123	19.439	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	289	VAL	0	-0.025	-0.022	18.189	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.021	-0.022	15.406	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	291	GLU	-1	-0.931	-0.939	15.023	-0.341	-0.341	0.000	0.000	0.000	0.000
268	A	292	ARG	0	0.045	0.029	16.788	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	293	ALA	0	-0.051	-0.010	13.412	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.776	-0.885	9.719	-0.665	-0.665	0.000	0.000	0.000	0.000
271	A	295	LYN	0	-0.042	-0.010	10.969	-0.267	-0.267	0.000	0.000	0.000	0.000
272	A	296	ILE	0	-0.053	-0.004	11.937	-0.166	-0.166	0.000	0.000	0.000	0.000
273	A	297	GLY	0	0.033	0.021	8.318	-0.313	-0.313	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.079	-0.039	6.940	-0.746	-0.746	0.000	0.000	0.000	0.000
275	A	299	ARG	1	0.863	0.922	7.755	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	300	LEU	0	-0.045	-0.016	9.595	0.076	0.076	0.000	0.000	0.000	0.000
277	A	301	ILE	0	0.009	0.018	11.535	0.070	0.070	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.049	0.011	14.244	-0.053	-0.053	0.000	0.000	0.000	0.000
279	A	303	TYR	0	-0.053	-0.048	17.944	0.067	0.067	0.000	0.000	0.000	0.000
280	A	304	PRO	0	-0.009	0.016	20.020	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	305	ARG	1	0.899	0.944	22.976	-0.144	-0.144	0.000	0.000	0.000	0.000
282	A	306	MET	0	-0.016	0.030	22.569	0.023	0.023	0.000	0.000	0.000	0.000
283	A	307	VAL	0	-0.003	-0.005	26.133	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	308	TYR	0	0.025	0.012	28.389	0.029	0.029	0.000	0.000	0.000	0.000
285	A	309	VAL	0	0.021	-0.001	28.987	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.889	-0.944	31.403	0.180	0.180	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.899	-0.958	33.603	0.203	0.203	0.000	0.000	0.000	0.000
288	A	312	ARG	1	0.800	0.866	25.519	-0.387	-0.387	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.024	0.011	29.652	0.019	0.019	0.000	0.000	0.000	0.000
290	A	314	GLU	-1	-0.866	-0.911	25.207	0.442	0.442	0.000	0.000	0.000	0.000
291	A	315	HIS	0	-0.102	-0.079	25.120	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.004	0.011	23.668	0.038	0.038	0.000	0.000	0.000	0.000
293	A	317	PRO	0	0.037	0.000	20.965	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	318	GLU	-1	-0.939	-0.978	24.127	0.146	0.146	0.000	0.000	0.000	0.000
295	A	319	ALA	0	-0.042	-0.026	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-0.877	-0.948	20.598	0.498	0.498	0.000	0.000	0.000	0.000
297	A	321	ALA	0	-0.035	0.002	25.532	0.014	0.014	0.000	0.000	0.000	0.000
298	A	322	PRO	0	0.040	0.018	28.703	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	323	GLN	0	-0.008	-0.018	31.144	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	324	GLY	0	-0.028	-0.009	34.157	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	ALA	0	0.035	0.038	33.456	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	326	ARG	1	0.807	0.899	35.571	-0.155	-0.155	0.000	0.000	0.000	0.000
303	A	327	LEU	0	0.049	0.021	31.595	0.011	0.011	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.029	-0.006	33.263	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	329	THR	0	0.006	0.000	31.693	0.007	0.007	0.000	0.000	0.000	0.000
306	A	330	LEU	0	0.000	-0.006	33.325	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	331	SER	0	0.033	0.028	33.406	0.002	0.002	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.048	0.014	33.759	0.003	0.003	0.000	0.000	0.000	0.000
309	A	333	GLU	-1	-0.820	-0.911	34.441	0.017	0.017	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.768	-0.855	37.309	0.063	0.063	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.019	-0.022	34.016	0.002	0.002	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.003	-0.010	37.040	0.000	0.000	0.000	0.000	0.000	0.000
313	A	337	ARG	1	0.914	0.954	38.323	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	338	ARG	1	0.807	0.868	39.389	-0.083	-0.083	0.000	0.000	0.000	0.000
315	A	339	MET	0	0.006	0.013	36.591	0.003	0.003	0.000	0.000	0.000	0.000
316	A	340	ARG	1	0.822	0.911	38.610	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	341	ALA	0	-0.004	-0.015	43.376	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	342	GLY	0	-0.018	0.010	44.265	0.000	0.000	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.048	-0.017	43.588	0.004	0.004	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.912	0.942	40.791	-0.118	-0.118	0.000	0.000	0.000	0.000
321	A	345	ILE	0	-0.049	-0.023	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	346	PRO	0	-0.010	-0.005	35.637	0.004	0.004	0.000	0.000	0.000	0.000
323	A	347	GLU	-1	-0.819	-0.911	35.505	0.146	0.146	0.000	0.000	0.000	0.000
324	A	348	TRP	0	0.012	0.016	31.759	0.009	0.009	0.000	0.000	0.000	0.000
325	A	349	TYR	0	0.011	0.014	30.717	0.010	0.010	0.000	0.000	0.000	0.000
326	A	350	SER	0	0.039	-0.022	30.074	0.009	0.009	0.000	0.000	0.000	0.000
327	A	351	PHE	0	0.017	0.009	26.111	0.014	0.014	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.021	0.013	31.511	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	353	GLU	-1	-0.733	-0.846	30.456	0.173	0.173	0.000	0.000	0.000	0.000
330	A	354	VAL	0	0.037	0.023	28.876	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.024	-0.003	31.750	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.014	0.001	34.957	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.772	-0.851	32.002	0.035	0.035	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.005	-0.019	31.627	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	359	HIS	0	0.012	0.006	35.298	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	360	ARG	1	0.817	0.900	34.986	-0.067	-0.067	0.000	0.000	0.000	0.000
337	A	361	GLN	0	-0.114	-0.051	32.266	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	362	THR	0	-0.011	0.002	37.604	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.021	0.018	39.901	0.006	0.006	0.000	0.000	0.000	0.000
340	A	364	PRO	0	0.045	0.023	42.915	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	365	ARG	1	1.008	1.024	44.994	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	366	GLU	-1	-0.751	-0.862	47.985	0.045	0.045	0.000	0.000	0.000	0.000
343	A	367	ARG	1	0.804	0.878	44.986	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	368	GLN	0	-0.035	-0.007	45.022	0.001	0.001	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.049	0.042	47.663	0.001	0.001	0.000	0.000	0.000	0.000
346	A	370	PHE	0	0.033	-0.012	49.522	0.000	0.000	0.000	0.000	0.000	0.000
347	A	371	THR	0	-0.013	-0.015	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	372	VAL	0	-0.010	-0.002	54.934	0.000	0.000	0.000	0.000	0.000	0.000
349	A	373	PHE	0	-0.004	-0.009	57.499	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	374	PHE	0	0.031	0.003	59.478	0.000	0.000	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.009	-0.016	62.063	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.063	0.025	64.458	0.001	0.001	0.000	0.000	0.000	0.000
353	A	377	LEU	0	-0.015	-0.009	67.955	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	378	SER	0	0.015	0.098	71.182	0.001	0.001	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.098	-0.025	71.377	0.000	0.000	0.000	0.000	0.000	0.000
356	A	380	ALA	0	-0.014	-0.019	71.535	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.009	0.005	72.768	0.001	0.001	0.000	0.000	0.000	0.000
358	A	382	LYN	0	-0.017	-0.006	66.664	0.001	0.001	0.000	0.000	0.000	0.000
359	A	383	SER	0	0.014	-0.001	68.300	0.001	0.001	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.081	-0.046	69.285	0.001	0.001	0.000	0.000	0.000	0.000
361	A	385	LEU	0	0.016	0.006	67.699	0.001	0.001	0.000	0.000	0.000	0.000
362	A	386	ALA	0	0.017	0.021	64.949	0.001	0.001	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.943	0.950	65.515	0.000	0.000	0.000	0.000	0.000	0.000
364	A	388	ALA	0	0.004	0.014	67.415	0.001	0.001	0.000	0.000	0.000	0.000
365	A	389	LEU	0	0.007	0.005	61.001	0.001	0.001	0.000	0.000	0.000	0.000
366	A	390	ALA	0	0.005	-0.018	62.681	0.001	0.001	0.000	0.000	0.000	0.000
367	A	391	ALA	0	-0.005	-0.001	63.444	0.001	0.001	0.000	0.000	0.000	0.000
368	A	392	ARG	1	0.834	0.881	64.567	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	393	LEU	0	0.018	0.003	58.619	0.002	0.002	0.000	0.000	0.000	0.000
370	A	394	MET	0	-0.064	-0.035	60.036	0.001	0.001	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.867	-0.885	61.883	0.019	0.019	0.000	0.000	0.000	0.000
372	A	396	MET	0	-0.040	-0.015	57.886	0.002	0.002	0.000	0.000	0.000	0.000
373	A	397	GLY	0	0.023	0.034	57.494	0.002	0.002	0.000	0.000	0.000	0.000
374	A	398	GLY	0	-0.005	0.002	53.156	0.001	0.001	0.000	0.000	0.000	0.000
375	A	399	ARG	1	0.779	0.878	50.711	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	400	CYS	0	-0.016	-0.007	53.688	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	VAL	0	0.051	0.028	55.616	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	402	THR	0	-0.027	-0.009	57.377	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	403	LEU	0	-0.010	-0.009	59.469	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.017	-0.009	57.188	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	405	ASP	-1	-0.848	-0.937	61.827	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	406	GLY	0	0.024	0.022	65.397	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	ASP	-1	-0.882	-0.956	68.156	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	408	ILE	0	-0.022	-0.013	62.579	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	409	VAL	0	0.067	0.038	62.395	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	410	ARG	1	0.861	0.948	64.441	0.017	0.017	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.911	0.951	66.088	0.009	0.009	0.000	0.000	0.000	0.000
388	A	412	HIS	0	0.024	-0.003	61.947	0.000	0.000	0.000	0.000	0.000	0.000
389	A	413	LEU	0	0.028	0.055	58.950	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	414	SER	0	0.025	-0.004	62.051	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	415	SER	0	-0.029	0.004	64.856	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	416	GLU	-1	-0.970	-0.987	66.395	-0.024	-0.024	0.000	0.000	0.000	0.000
393	A	417	LEU	0	-0.023	-0.023	63.177	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	418	GLY	0	0.008	0.016	67.395	0.001	0.001	0.000	0.000	0.000	0.000
395	A	419	PHE	0	0.009	-0.023	69.192	0.001	0.001	0.000	0.000	0.000	0.000
396	A	420	SER	0	-0.020	-0.011	67.210	0.001	0.001	0.000	0.000	0.000	0.000
397	A	421	LYS	1	0.934	0.958	65.975	0.029	0.029	0.000	0.000	0.000	0.000
398	A	422	ALA	0	0.056	0.021	62.617	0.000	0.000	0.000	0.000	0.000	0.000
399	A	423	HIS	0	0.003	-0.006	62.826	0.001	0.001	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.942	0.972	64.781	0.022	0.022	0.000	0.000	0.000	0.000
401	A	425	ASP	-1	-0.766	-0.825	60.205	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	426	VAL	0	-0.008	0.005	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	ASN	0	-0.008	-0.014	59.409	0.000	0.000	0.000	0.000	0.000	0.000
404	A	428	VAL	0	0.024	0.019	58.732	0.001	0.001	0.000	0.000	0.000	0.000
405	A	429	ARG	1	0.862	0.908	54.302	0.038	0.038	0.000	0.000	0.000	0.000
406	A	430	ARG	1	0.843	0.928	55.438	0.030	0.030	0.000	0.000	0.000	0.000
407	A	431	ILE	0	0.027	-0.006	56.487	0.001	0.001	0.000	0.000	0.000	0.000
408	A	432	GLY	0	0.032	0.018	54.854	0.002	0.002	0.000	0.000	0.000	0.000
409	A	433	PHE	0	0.029	0.014	48.912	0.001	0.001	0.000	0.000	0.000	0.000
410	A	434	VAL	0	0.001	0.010	51.998	0.001	0.001	0.000	0.000	0.000	0.000
411	A	435	ALA	0	0.012	-0.005	53.246	0.002	0.002	0.000	0.000	0.000	0.000
412	A	436	SER	0	-0.022	-0.025	48.929	0.002	0.002	0.000	0.000	0.000	0.000
413	A	437	GLU	-1	-0.756	-0.868	47.245	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	438	ILE	0	-0.031	-0.014	49.366	0.003	0.003	0.000	0.000	0.000	0.000
415	A	439	THR	0	-0.032	0.004	49.236	0.004	0.004	0.000	0.000	0.000	0.000
416	A	440	LYS	1	0.891	0.941	43.539	0.031	0.031	0.000	0.000	0.000	0.000
417	A	441	ASN	0	-0.108	-0.064	45.312	0.004	0.004	0.000	0.000	0.000	0.000
418	A	442	ARG	1	0.813	0.908	42.301	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	443	GLY	0	0.035	0.030	48.510	0.003	0.003	0.000	0.000	0.000	0.000
420	A	444	ILE	0	-0.025	-0.018	52.074	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	445	ALA	0	-0.015	-0.007	54.763	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	446	ILE	0	-0.006	0.015	56.596	0.000	0.000	0.000	0.000	0.000	0.000
423	A	447	CYS	0	-0.041	-0.017	58.328	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	448	ALA	0	0.029	0.017	61.132	0.001	0.001	0.000	0.000	0.000	0.000
425	A	449	PRO	0	0.019	0.031	61.340	0.000	0.000	0.000	0.000	0.000	0.000
426	A	450	ILE	0	0.016	0.001	64.654	0.000	0.000	0.000	0.000	0.000	0.000
427	A	451	ALA	0	0.013	-0.016	62.209	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	452	PRO	0	-0.010	0.002	64.350	0.001	0.001	0.000	0.000	0.000	0.000
429	A	453	TYR	0	-0.043	-0.029	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	454	ARG	1	0.814	0.881	57.309	0.018	0.018	0.000	0.000	0.000	0.000
431	A	455	GLN	0	-0.042	-0.022	53.616	0.001	0.001	0.000	0.000	0.000	0.000
432	A	456	THR	0	-0.034	-0.086	56.372	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	457	ARG	1	0.857	0.917	56.640	0.018	0.018	0.000	0.000	0.000	0.000
434	A	458	ARG	1	0.863	0.950	52.619	0.023	0.023	0.000	0.000	0.000	0.000
435	A	459	ASP	-1	-0.767	-0.866	51.993	-0.038	-0.038	0.000	0.000	0.000	0.000
436	A	460	VAL	0	-0.037	-0.016	51.593	0.000	0.000	0.000	0.000	0.000	0.000
437	A	461	ARG	1	0.754	0.841	51.606	0.011	0.011	0.000	0.000	0.000	0.000
438	A	462	ALA	0	0.034	0.018	48.135	0.002	0.002	0.000	0.000	0.000	0.000
439	A	463	MET	0	-0.046	-0.012	47.512	0.000	0.000	0.000	0.000	0.000	0.000
440	A	464	ILE	0	-0.043	-0.032	47.636	0.001	0.001	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.868	-0.935	47.467	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	466	ALA	0	-0.056	-0.008	43.466	0.002	0.002	0.000	0.000	0.000	0.000
443	A	467	VAL	0	-0.080	-0.036	42.951	0.001	0.001	0.000	0.000	0.000	0.000
444	A	468	GLY	0	-0.040	-0.020	44.795	0.005	0.005	0.000	0.000	0.000	0.000
445	A	469	GLY	0	0.040	0.034	46.906	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	470	PHE	0	-0.007	-0.009	49.876	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	471	VAL	0	-0.010	-0.003	52.691	0.001	0.001	0.000	0.000	0.000	0.000
448	A	472	GLU	-1	-0.806	-0.885	55.953	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	473	ILE	0	-0.002	-0.012	58.694	0.002	0.002	0.000	0.000	0.000	0.000
450	A	474	HIS	0	-0.004	-0.012	62.175	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	475	VAL	0	-0.013	-0.021	64.773	0.001	0.001	0.000	0.000	0.000	0.000
452	A	476	ALA	0	0.008	0.016	68.224	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	477	THR	0	-0.050	-0.018	70.466	0.000	0.000	0.000	0.000	0.000	0.000
454	A	507	ASP	-1	-0.806	-0.878	69.123	-0.025	-0.025	0.000	0.000	0.000	0.000
455	A	508	PRO	0	-0.038	-0.017	69.955	0.001	0.001	0.000	0.000	0.000	0.000
456	A	509	TYR	0	-0.008	-0.002	65.696	0.000	0.000	0.000	0.000	0.000	0.000
457	A	510	GLU	-1	-0.797	-0.898	63.637	-0.025	-0.025	0.000	0.000	0.000	0.000
458	A	511	VAL	0	-0.035	-0.013	65.102	0.000	0.000	0.000	0.000	0.000	0.000
459	A	512	PRO	0	-0.004	-0.005	61.492	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	513	GLU	-1	-0.761	-0.867	58.534	-0.018	-0.018	0.000	0.000	0.000	0.000
461	A	514	THR	0	-0.079	-0.052	56.298	0.001	0.001	0.000	0.000	0.000	0.000
462	A	515	PRO	0	-0.016	0.016	57.696	0.000	0.000	0.000	0.000	0.000	0.000
463	A	516	GLU	-1	-0.749	-0.825	54.783	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	517	LEU	0	-0.019	-0.022	58.465	0.002	0.002	0.000	0.000	0.000	0.000
465	A	518	ALA	0	0.017	0.017	62.055	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	519	ILE	0	-0.019	0.003	65.343	0.001	0.001	0.000	0.000	0.000	0.000
467	A	520	ASP	-1	-0.883	-0.949	68.328	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	521	THR	0	-0.049	-0.028	71.162	0.000	0.000	0.000	0.000	0.000	0.000
469	A	522	THR	0	0.051	-0.001	74.156	0.000	0.000	0.000	0.000	0.000	0.000
470	A	523	GLY	0	-0.064	-0.003	76.796	0.000	0.000	0.000	0.000	0.000	0.000
471	A	524	LEU	0	-0.020	0.000	71.675	0.001	0.001	0.000	0.000	0.000	0.000
472	A	525	ALA	0	0.008	0.007	75.774	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	526	ILE	0	0.004	-0.023	71.538	0.000	0.000	0.000	0.000	0.000	0.000
474	A	527	ASP	-1	-0.912	-0.950	71.452	0.010	0.010	0.000	0.000	0.000	0.000
475	A	528	GLU	-1	-0.851	-0.927	70.776	0.010	0.010	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.008	0.006	69.717	0.000	0.000	0.000	0.000	0.000	0.000
477	A	530	VAL	0	-0.015	-0.027	66.464	0.000	0.000	0.000	0.000	0.000	0.000
478	A	531	GLN	0	0.035	0.021	65.399	0.000	0.000	0.000	0.000	0.000	0.000
479	A	532	GLN	0	-0.015	0.001	64.770	0.001	0.001	0.000	0.000	0.000	0.000
480	A	533	ILE	0	0.008	-0.015	62.597	0.000	0.000	0.000	0.000	0.000	0.000
481	A	534	LEU	0	-0.046	-0.014	61.372	0.001	0.001	0.000	0.000	0.000	0.000
482	A	535	LEU	0	0.004	0.002	60.762	0.002	0.002	0.000	0.000	0.000	0.000
483	A	536	LYS	1	0.871	0.936	56.656	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	537	LEU	0	-0.004	-0.018	56.342	0.001	0.001	0.000	0.000	0.000	0.000
485	A	538	GLU	-1	-0.930	-0.976	55.897	0.030	0.030	0.000	0.000	0.000	0.000
486	A	539	HIS	0	-0.046	-0.020	56.207	0.003	0.003	0.000	0.000	0.000	0.000
487	A	540	GLU	-1	-0.948	-0.951	52.631	0.011	0.011	0.000	0.000	0.000	0.000
488	A	541	GLY	0	-0.008	-0.006	51.492	0.000	0.000	0.000	0.000	0.000	0.000
489	A	542	TYR	0	-0.045	-0.026	49.326	0.002	0.002	0.000	0.000	0.000	0.000
490	A	543	LEU	0	-0.013	0.015	52.853	0.000	0.000	0.000	0.000	0.000	0.000
491	A	544	ARG	1	0.878	0.926	50.848	-0.040	-0.040	0.000	0.000	0.000	0.000
492	A	545	LEU	0	0.033	0.004	54.552	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	546	GLU	-1	-0.996	-0.974	55.149	0.049	0.049	0.000	0.000	0.000	0.000

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