FMO DATABASE

FMODB ID: N3R3Q

Calculation Name: 3FOA-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOA

Chain ID: A

ChEMBL ID:

UniProt ID: P13332

Base Structure: X-ray

Registration Date: 2021-09-06

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	482
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8153638.715158
FMO2-HF: Nuclear repulsion	7974669.48187
FMO2-HF: Total energy	-178969.233287
FMO2-MP2: Total energy	-179498.384701

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:20:ACE )

Summations of interaction energy for fragment #1(A:20:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.089	1.827	1.177	-2.367	-2.727	-0.009

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.007

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	22	ASN	0	0.154	0.107	3.817	-1.623	0.997	-0.010	-1.280	-1.331	-0.006
4	A	23	SER	0	-0.040	0.005	3.370	0.005	0.378	0.069	-0.174	-0.268	0.000
5	A	24	THR	0	-0.089	-0.081	2.429	-0.841	-0.103	1.095	-0.866	-0.967	-0.003
6	A	25	GLY	0	0.142	0.072	3.738	0.220	0.405	0.023	-0.047	-0.161	0.000
7	A	26	THR	0	-0.009	0.029	7.492	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	27	ALA	0	-0.067	-0.024	8.942	0.098	0.098	0.000	0.000	0.000	0.000
9	A	28	ALA	0	0.044	0.014	12.588	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.043	-0.033	15.457	0.009	0.009	0.000	0.000	0.000	0.000
11	A	30	ALA	0	0.039	0.028	19.052	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	31	GLY	0	0.006	-0.022	22.310	0.004	0.004	0.000	0.000	0.000	0.000
13	A	32	LYS	1	0.868	0.969	25.728	0.017	0.017	0.000	0.000	0.000	0.000
14	A	33	PHE	0	0.049	0.005	23.128	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	34	GLN	0	0.044	0.035	28.761	0.001	0.001	0.000	0.000	0.000	0.000
16	A	35	TRP	0	-0.049	-0.025	28.597	0.006	0.006	0.000	0.000	0.000	0.000
17	A	36	GLY	0	0.017	-0.003	27.830	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	37	PRO	0	0.043	0.015	23.558	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	38	ALA	0	-0.026	-0.032	26.026	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	39	PHE	0	0.012	0.003	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	40	GLN	0	-0.015	-0.029	22.938	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	ILE	0	0.022	0.033	16.479	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.921	0.975	17.974	0.113	0.113	0.000	0.000	0.000	0.000
24	A	43	GLN	0	0.023	-0.002	11.794	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	44	VAL	0	-0.029	-0.021	15.866	0.005	0.005	0.000	0.000	0.000	0.000
26	A	45	THR	0	-0.002	0.004	13.699	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	46	ASN	0	0.024	0.004	15.929	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.864	-0.945	19.131	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.017	-0.025	22.022	0.010	0.010	0.000	0.000	0.000	0.000
30	A	49	ASP	-1	-0.888	-0.957	20.024	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.026	0.025	20.811	0.005	0.005	0.000	0.000	0.000	0.000
32	A	51	VAL	0	-0.039	0.001	22.767	0.012	0.012	0.000	0.000	0.000	0.000
33	A	52	ASN	0	-0.034	0.005	24.768	0.016	0.016	0.000	0.000	0.000	0.000
34	A	53	THR	0	-0.026	-0.006	23.299	0.006	0.006	0.000	0.000	0.000	0.000
35	A	54	PHE	0	-0.043	-0.082	21.779	0.006	0.006	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.081	0.066	26.636	0.005	0.005	0.000	0.000	0.000	0.000
37	A	56	GLN	0	-0.080	-0.002	28.369	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	57	PRO	0	-0.016	-0.039	29.280	0.002	0.002	0.000	0.000	0.000	0.000
39	A	58	THR	0	0.085	0.047	31.061	0.003	0.003	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.022	-0.018	33.304	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	60	GLU	-1	-0.802	-0.897	34.238	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	61	THR	0	-0.051	-0.017	28.877	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	62	ALA	0	-0.022	-0.034	29.154	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	63	ASP	-1	-0.890	-0.953	28.132	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	64	TYR	0	-0.002	0.011	25.009	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.011	-0.012	23.992	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	66	MET	0	-0.039	-0.027	23.978	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	67	SER	0	0.014	-0.004	21.883	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	68	ALA	0	0.056	0.043	19.598	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	69	MET	0	0.074	0.049	19.840	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	70	ASN	0	-0.045	-0.018	20.768	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	71	PHE	0	0.015	0.014	12.590	0.003	0.003	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.022	-0.007	15.784	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	73	GLN	0	-0.064	-0.019	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	74	TYR	0	-0.182	-0.152	15.141	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	75	GLY	0	-0.013	0.006	12.851	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	76	ASN	0	-0.040	-0.016	7.755	0.036	0.036	0.000	0.000	0.000	0.000
58	A	77	ASP	-1	-0.825	-0.931	9.677	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.027	0.026	11.590	0.043	0.043	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.903	0.962	9.661	0.151	0.151	0.000	0.000	0.000	0.000
61	A	80	VAL	0	-0.008	-0.010	15.508	0.018	0.018	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.032	0.025	19.244	0.001	0.001	0.000	0.000	0.000	0.000
63	A	82	ARG	1	0.758	0.873	22.275	0.044	0.044	0.000	0.000	0.000	0.000
64	A	83	ALA	0	0.023	0.015	25.758	0.004	0.004	0.000	0.000	0.000	0.000
65	A	84	VAL	0	-0.061	-0.039	28.376	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.746	-0.840	31.704	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	86	ARG	1	0.851	0.851	29.997	0.004	0.004	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.941	-0.959	35.313	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.093	-0.061	38.311	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	89	ALA	0	-0.017	0.024	35.221	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	90	LYS	1	0.906	0.935	37.134	0.016	0.016	0.000	0.000	0.000	0.000
72	A	91	ASN	0	-0.006	0.033	33.535	0.000	0.000	0.000	0.000	0.000	0.000
73	A	92	SER	0	0.062	0.025	37.380	0.001	0.001	0.000	0.000	0.000	0.000
74	A	93	SER	0	-0.076	-0.042	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	94	PRO	0	0.038	0.013	42.360	0.000	0.000	0.000	0.000	0.000	0.000
76	A	95	ILE	0	0.009	-0.001	45.352	0.001	0.001	0.000	0.000	0.000	0.000
77	A	96	ALA	0	0.004	0.013	45.110	0.001	0.001	0.000	0.000	0.000	0.000
78	A	97	GLY	0	0.025	0.007	47.267	0.000	0.000	0.000	0.000	0.000	0.000
79	A	98	ASN	0	-0.054	-0.018	50.199	0.001	0.001	0.000	0.000	0.000	0.000
80	A	99	ILE	0	0.049	0.017	52.847	0.000	0.000	0.000	0.000	0.000	0.000
81	A	100	GLU	-1	-0.961	-0.941	54.465	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	101	TYR	0	0.001	-0.023	56.588	0.000	0.000	0.000	0.000	0.000	0.000
83	A	102	THR	0	-0.007	-0.012	58.850	0.000	0.000	0.000	0.000	0.000	0.000
84	A	103	ILE	0	-0.015	-0.009	61.295	0.000	0.000	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.003	0.012	64.038	0.001	0.001	0.000	0.000	0.000	0.000
86	A	105	THR	0	-0.046	-0.027	66.436	0.001	0.001	0.000	0.000	0.000	0.000
87	A	106	PRO	0	-0.023	0.000	66.370	0.000	0.000	0.000	0.000	0.000	0.000
88	A	107	GLY	0	0.039	0.001	68.422	0.000	0.000	0.000	0.000	0.000	0.000
89	A	108	SER	0	-0.058	-0.019	71.263	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	ASN	0	-0.013	-0.029	73.108	0.000	0.000	0.000	0.000	0.000	0.000
91	A	110	TYR	0	0.028	0.041	69.567	0.000	0.000	0.000	0.000	0.000	0.000
92	A	111	ALA	0	0.012	-0.030	69.001	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	VAL	0	0.003	-0.027	63.052	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	GLY	0	-0.004	0.049	64.321	0.000	0.000	0.000	0.000	0.000	0.000
95	A	114	ASP	-1	-0.883	-0.939	66.029	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	115	LYS	1	0.876	0.907	65.864	0.013	0.013	0.000	0.000	0.000	0.000
97	A	116	ILE	0	-0.056	-0.026	63.411	0.000	0.000	0.000	0.000	0.000	0.000
98	A	117	THR	0	0.007	0.000	66.060	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.037	-0.012	62.559	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	LYS	1	0.906	0.958	65.924	0.009	0.009	0.000	0.000	0.000	0.000
101	A	120	TYR	0	-0.103	-0.091	66.242	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.008	-0.010	68.061	0.000	0.000	0.000	0.000	0.000	0.000
103	A	122	SER	0	-0.069	-0.038	71.359	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	ASP	-1	-0.881	-0.932	70.535	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	124	ASP	-1	-0.861	-0.920	69.398	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	125	ILE	0	-0.065	-0.019	63.243	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.877	-0.968	60.646	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	127	THR	0	0.012	-0.004	64.365	0.001	0.001	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.875	-0.924	62.147	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	129	GLY	0	0.009	0.018	61.692	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.917	0.950	61.077	0.015	0.015	0.000	0.000	0.000	0.000
112	A	131	ILE	0	-0.012	0.001	62.123	0.000	0.000	0.000	0.000	0.000	0.000
113	A	132	THR	0	-0.066	-0.048	59.300	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	133	GLU	-1	-0.915	-0.964	58.554	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	134	VAL	0	0.007	0.023	62.105	0.000	0.000	0.000	0.000	0.000	0.000
116	A	135	ASP	-1	-0.823	-0.931	64.644	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	136	ALA	0	-0.036	-0.022	66.440	0.000	0.000	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.889	-0.936	69.561	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	138	GLY	0	0.028	0.023	69.754	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	LYS	1	0.867	0.938	67.659	0.006	0.006	0.000	0.000	0.000	0.000
121	A	140	ILE	0	-0.042	-0.024	64.300	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	LYS	1	0.908	0.954	61.447	0.007	0.007	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.937	0.983	55.115	0.013	0.013	0.000	0.000	0.000	0.000
124	A	143	ILE	0	-0.009	0.015	59.715	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	ASN	0	-0.029	-0.016	54.588	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	145	ILE	0	0.017	0.000	58.241	0.000	0.000	0.000	0.000	0.000	0.000
127	A	146	PRO	0	0.035	0.031	56.581	0.000	0.000	0.000	0.000	0.000	0.000
128	A	147	THR	0	0.012	-0.016	53.784	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	ALA	0	-0.004	-0.002	55.421	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	LYS	1	0.922	0.963	56.372	0.016	0.016	0.000	0.000	0.000	0.000
131	A	150	ILE	0	0.052	0.036	58.599	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	ILE	0	0.027	0.011	52.902	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	ALA	0	-0.043	0.000	56.985	0.000	0.000	0.000	0.000	0.000	0.000
134	A	153	LYS	1	0.984	1.001	58.329	0.012	0.012	0.000	0.000	0.000	0.000
135	A	154	ALA	0	-0.006	-0.009	58.446	0.000	0.000	0.000	0.000	0.000	0.000
136	A	155	LYS	1	0.888	0.940	51.253	0.019	0.019	0.000	0.000	0.000	0.000
137	A	156	GLU	-1	-0.976	-0.987	57.927	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	157	VAL	0	-0.032	-0.009	61.028	0.000	0.000	0.000	0.000	0.000	0.000
139	A	158	GLY	0	-0.007	0.004	59.821	0.001	0.001	0.000	0.000	0.000	0.000
140	A	159	GLU	-1	-0.849	-0.891	59.731	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	160	TYR	0	0.015	0.022	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	PRO	0	0.010	-0.014	52.510	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	THR	0	0.018	-0.013	55.572	0.000	0.000	0.000	0.000	0.000	0.000
144	A	163	LEU	0	0.022	0.017	58.163	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	GLY	0	0.021	0.010	60.846	0.001	0.001	0.000	0.000	0.000	0.000
146	A	165	SER	0	-0.046	-0.018	63.142	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ASN	0	-0.041	-0.028	66.374	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	TRP	0	-0.015	-0.005	62.805	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	THR	0	-0.014	-0.005	65.795	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.017	-0.008	65.048	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	GLU	-1	-0.940	-0.949	67.184	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	171	ILE	0	-0.049	-0.033	68.260	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	SER	0	0.047	0.025	70.445	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	SER	0	-0.033	0.002	72.140	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	SER	0	0.046	-0.016	74.824	0.000	0.000	0.000	0.000	0.000	0.000
156	A	175	SER	0	-0.111	-0.022	71.789	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	SER	0	-0.001	-0.014	73.806	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	GLY	0	-0.008	0.008	74.218	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	LEU	0	-0.007	-0.023	74.471	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	ALA	0	-0.008	-0.017	73.798	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	ALA	0	0.043	0.033	69.257	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	VAL	0	-0.026	0.000	68.420	0.000	0.000	0.000	0.000	0.000	0.000
163	A	182	ILE	0	-0.011	-0.007	63.453	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	THR	0	0.009	0.004	63.477	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.018	-0.007	61.165	0.000	0.000	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.024	0.000	58.926	0.000	0.000	0.000	0.000	0.000	0.000
167	A	186	LYS	1	0.987	0.982	54.170	0.009	0.009	0.000	0.000	0.000	0.000
168	A	187	ILE	0	-0.033	-0.011	52.380	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.030	-0.017	49.710	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	THR	0	0.008	-0.005	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	190	ASP	-1	-0.860	-0.914	44.314	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	191	SER	0	-0.008	-0.026	40.746	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	GLY	0	0.010	0.009	43.643	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	ILE	0	-0.079	-0.041	37.950	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	LEU	0	-0.006	-0.003	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	195	LEU	0	-0.068	-0.027	32.658	0.002	0.002	0.000	0.000	0.000	0.000
177	A	196	ALA	0	0.017	0.007	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.756	-0.826	27.186	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	198	ILE	0	-0.035	-0.041	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	GLU	-1	-0.903	-0.954	26.957	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	200	ASN	0	0.015	-0.004	29.770	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.028	0.013	30.921	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.954	-0.994	32.664	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	203	ALA	0	0.045	0.029	35.492	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	ALA	0	-0.016	0.001	36.508	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.090	-0.018	36.831	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	THR	0	-0.033	-0.019	39.390	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.071	0.046	41.666	0.002	0.002	0.000	0.000	0.000	0.000
189	A	208	VAL	0	-0.035	-0.033	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.875	-0.948	45.955	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.045	0.031	41.867	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	211	GLN	0	-0.031	-0.045	43.093	0.000	0.000	0.000	0.000	0.000	0.000
193	A	212	ALA	0	-0.028	0.004	46.561	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	ASN	0	0.048	0.005	48.594	0.001	0.001	0.000	0.000	0.000	0.000
195	A	214	LEU	0	-0.013	0.018	44.057	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	LYS	1	0.897	0.959	48.717	0.010	0.010	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.888	0.961	51.997	0.010	0.010	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.034	-0.035	51.390	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	GLY	0	-0.047	-0.020	52.666	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	219	ILE	0	-0.030	-0.004	47.913	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	PRO	0	0.039	0.006	44.744	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	GLY	0	0.038	0.025	42.832	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.052	-0.032	39.560	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	223	VAL	0	0.023	0.006	36.720	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	ALA	0	0.007	-0.004	35.863	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.026	-0.015	28.631	0.003	0.003	0.000	0.000	0.000	0.000
207	A	226	TYR	0	-0.013	0.009	26.311	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.024	0.008	31.119	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	GLY	0	0.071	-0.012	33.188	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	229	GLU	-1	-0.809	-0.899	35.627	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.085	-0.037	33.010	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	GLY	0	-0.005	-0.012	36.696	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.825	-0.911	37.372	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	233	LYS	1	0.837	0.930	36.935	0.048	0.048	0.000	0.000	0.000	0.000
215	A	234	ILE	0	-0.037	-0.018	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	235	GLU	-1	-0.838	-0.916	39.881	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	236	ILE	0	0.003	0.007	40.409	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	237	GLU	-1	-0.791	-0.891	42.872	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	238	ILE	0	-0.008	-0.007	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	239	VAL	0	0.016	0.010	46.414	0.001	0.001	0.000	0.000	0.000	0.000
221	A	240	SER	0	0.050	0.039	47.516	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.928	0.956	49.709	0.021	0.021	0.000	0.000	0.000	0.000
223	A	242	ALA	0	-0.034	-0.004	50.846	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ASP	-1	-0.928	-0.969	53.087	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	244	TYR	0	0.059	0.038	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	ALA	0	-0.013	-0.003	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	LYS	1	0.907	0.951	54.719	0.018	0.018	0.000	0.000	0.000	0.000
228	A	247	GLY	0	0.058	0.033	52.493	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ALA	0	-0.015	0.002	53.040	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	249	SER	0	-0.028	-0.028	55.136	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ALA	0	-0.024	-0.020	54.640	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	LEU	0	-0.001	0.000	55.251	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.008	0.018	49.929	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	PRO	0	0.053	0.026	53.341	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	ILE	0	-0.001	0.000	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	TYR	0	-0.032	0.018	50.083	0.002	0.002	0.000	0.000	0.000	0.000
237	A	256	PRO	0	0.048	0.012	49.025	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	257	GLY	0	0.019	0.008	51.787	0.001	0.001	0.000	0.000	0.000	0.000
239	A	258	GLY	0	0.081	0.030	53.638	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	GLY	0	-0.034	-0.007	55.240	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	THR	0	-0.039	-0.021	55.546	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	ARG	1	0.822	0.895	47.382	0.030	0.030	0.000	0.000	0.000	0.000
243	A	262	ALA	0	-0.027	-0.007	53.770	0.000	0.000	0.000	0.000	0.000	0.000
244	A	263	SER	0	0.019	0.016	51.037	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	264	THR	0	-0.004	-0.015	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	ALA	0	0.060	0.038	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	LYS	1	0.953	0.962	47.018	0.026	0.026	0.000	0.000	0.000	0.000
248	A	267	ALA	0	-0.080	-0.036	48.971	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	VAL	0	-0.002	0.009	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	PHE	0	-0.055	-0.013	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	270	GLY	0	0.007	0.012	43.651	0.001	0.001	0.000	0.000	0.000	0.000
252	A	271	TYR	0	-0.018	-0.034	41.811	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	GLY	0	0.024	0.005	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	273	PRO	0	-0.005	-0.009	45.649	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	GLN	0	-0.031	-0.006	45.449	0.002	0.002	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.009	-0.012	46.519	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	ASP	-1	-0.878	-0.959	48.793	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	277	SER	0	-0.045	-0.008	47.154	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	GLN	0	0.026	0.014	43.784	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.011	-0.003	44.102	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	ALA	0	-0.017	-0.009	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	281	ILE	0	0.002	-0.001	39.747	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	ILE	0	-0.011	-0.021	40.733	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.008	0.013	36.980	0.002	0.002	0.000	0.000	0.000	0.000
265	A	284	ARG	1	0.917	0.959	39.208	0.035	0.035	0.000	0.000	0.000	0.000
266	A	285	ARG	1	1.004	1.009	33.579	0.061	0.061	0.000	0.000	0.000	0.000
267	A	286	ASN	0	-0.025	-0.023	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	ASP	-1	-0.898	-0.939	41.538	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	288	ALA	0	-0.033	-0.013	38.499	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	ILE	0	-0.022	-0.017	39.687	0.001	0.001	0.000	0.000	0.000	0.000
271	A	290	VAL	0	-0.014	0.001	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	291	GLN	0	0.043	0.042	33.022	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	292	SER	0	-0.040	-0.023	36.176	0.003	0.003	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.015	0.007	35.787	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	294	VAL	0	0.007	0.002	38.395	0.003	0.003	0.000	0.000	0.000	0.000
276	A	295	LEU	0	-0.008	0.016	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	296	SER	0	0.004	-0.003	40.475	0.002	0.002	0.000	0.000	0.000	0.000
278	A	297	THR	0	0.017	0.014	41.550	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	LYS	1	0.934	0.960	43.930	0.017	0.017	0.000	0.000	0.000	0.000
280	A	299	ARG	1	0.999	1.002	39.628	0.014	0.014	0.000	0.000	0.000	0.000
281	A	300	GLY	0	-0.011	0.002	39.785	0.001	0.001	0.000	0.000	0.000	0.000
282	A	301	GLY	0	-0.024	-0.016	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	302	LYS	1	0.892	0.975	36.529	0.026	0.026	0.000	0.000	0.000	0.000
284	A	303	ASP	-1	-0.763	-0.878	36.593	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	304	ILE	0	-0.087	-0.048	39.782	0.001	0.001	0.000	0.000	0.000	0.000
286	A	305	TYR	0	-0.027	-0.024	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.945	-0.984	35.361	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	307	SER	0	0.019	0.008	33.500	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	308	ASN	0	-0.127	-0.098	34.058	0.002	0.002	0.000	0.000	0.000	0.000
290	A	309	ILE	0	0.020	0.038	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	310	TYR	0	-0.078	-0.037	37.334	0.002	0.002	0.000	0.000	0.000	0.000
292	A	311	ILE	0	0.022	-0.004	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	ASP	-1	-0.761	-0.894	36.103	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.839	-0.912	33.547	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	314	PHE	0	-0.047	-0.029	32.107	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	315	PHE	0	0.038	-0.007	31.325	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	316	ALA	0	-0.002	0.026	30.531	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	317	LYS	1	0.867	0.934	27.165	0.041	0.041	0.000	0.000	0.000	0.000
299	A	318	GLY	0	0.041	0.019	25.925	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	319	GLY	0	-0.004	0.025	26.967	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	320	SER	0	-0.100	-0.091	30.046	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	321	GLU	-1	-0.866	-0.932	25.934	-0.097	-0.097	0.000	0.000	0.000	0.000
303	A	322	TYR	0	-0.011	0.007	29.396	0.004	0.004	0.000	0.000	0.000	0.000
304	A	323	ILE	0	-0.009	-0.006	32.740	0.004	0.004	0.000	0.000	0.000	0.000
305	A	324	PHE	0	0.048	0.018	31.309	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	325	ALA	0	-0.025	-0.015	35.250	0.002	0.002	0.000	0.000	0.000	0.000
307	A	326	THR	0	-0.004	-0.005	37.529	0.001	0.001	0.000	0.000	0.000	0.000
308	A	327	ALA	0	-0.052	-0.031	40.107	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	GLN	0	-0.037	-0.013	42.669	0.002	0.002	0.000	0.000	0.000	0.000
310	A	329	ASN	0	0.010	-0.001	44.680	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	TRP	0	-0.015	0.008	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	331	PRO	0	-0.025	-0.001	47.242	0.001	0.001	0.000	0.000	0.000	0.000
313	A	332	GLU	-1	-0.917	-0.969	50.214	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	333	GLY	0	-0.045	-0.027	51.316	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	PHE	0	0.008	-0.001	48.429	0.000	0.000	0.000	0.000	0.000	0.000
316	A	335	SER	0	0.011	-0.009	50.052	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	336	GLY	0	-0.027	-0.031	49.706	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	ILE	0	-0.048	0.001	47.464	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	338	LEU	0	0.001	-0.007	44.328	0.002	0.002	0.000	0.000	0.000	0.000
320	A	339	THR	0	0.001	-0.005	45.385	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	340	LEU	0	-0.069	-0.019	39.564	0.002	0.002	0.000	0.000	0.000	0.000
322	A	341	SER	0	-0.004	-0.005	43.401	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	GLY	0	0.026	0.002	43.539	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.014	-0.006	39.920	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	LEU	0	-0.103	-0.048	38.782	0.000	0.000	0.000	0.000	0.000	0.000
326	A	345	SER	0	-0.045	0.009	33.946	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.061	0.044	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	347	ASN	0	-0.019	-0.019	32.411	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	ALA	0	-0.040	-0.023	34.924	0.002	0.002	0.000	0.000	0.000	0.000
330	A	349	GLU	-1	-0.924	-0.982	37.946	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	350	VAL	0	0.004	0.035	31.355	0.000	0.000	0.000	0.000	0.000	0.000
332	A	351	THR	-1	-0.938	-0.841	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	352	ALA	0	0.029	0.008	32.336	0.000	0.000	0.000	0.000	0.000	0.000
334	A	353	GLY	0	0.018	0.008	30.930	0.001	0.001	0.000	0.000	0.000	0.000
335	A	354	ASH	0	0.152	-0.069	30.533	0.002	0.002	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.085	-0.034	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	356	MET	0	-0.076	-0.034	26.454	0.000	0.000	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.890	-0.943	26.326	0.008	0.008	0.000	0.000	0.000	0.000
339	A	358	ALA	0	-0.033	-0.015	24.796	0.001	0.001	0.000	0.000	0.000	0.000
340	A	359	TRP	0	-0.012	-0.012	18.851	0.000	0.000	0.000	0.000	0.000	0.000
341	A	360	ASP	-1	-0.832	-0.925	21.199	0.037	0.037	0.000	0.000	0.000	0.000
342	A	361	PHE	0	-0.078	-0.037	20.610	0.006	0.006	0.000	0.000	0.000	0.000
343	A	362	PHE	0	-0.019	-0.032	15.823	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	363	ALA	0	-0.048	-0.028	17.186	0.023	0.023	0.000	0.000	0.000	0.000
345	A	364	ASP	-1	-0.844	-0.940	18.217	0.083	0.083	0.000	0.000	0.000	0.000
346	A	365	ARG	1	0.884	0.939	13.765	-0.237	-0.237	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-1.060	-1.007	14.182	0.144	0.144	0.000	0.000	0.000	0.000
348	A	367	SER	0	-0.022	-0.015	15.895	0.005	0.005	0.000	0.000	0.000	0.000
349	A	368	VAL	0	-0.009	0.008	13.439	-0.021	-0.021	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.906	-0.949	8.160	0.114	0.114	0.000	0.000	0.000	0.000
351	A	370	VAL	0	-0.026	-0.028	9.338	-0.077	-0.077	0.000	0.000	0.000	0.000
352	A	371	GLN	0	0.030	0.041	5.254	0.040	0.040	0.000	0.000	0.000	0.000
353	A	372	LEU	0	-0.067	-0.035	9.847	0.007	0.007	0.000	0.000	0.000	0.000
354	A	373	PHE	0	0.047	0.011	12.882	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	374	ILE	0	-0.072	-0.021	16.430	0.001	0.001	0.000	0.000	0.000	0.000
356	A	375	ALA	0	0.086	0.041	18.834	0.000	0.000	0.000	0.000	0.000	0.000
357	A	376	GLY	0	0.036	-0.005	22.124	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	377	SER	0	0.005	-0.003	23.278	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	CYS	0	0.017	0.016	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	379	ALA	0	-0.162	-0.116	27.902	0.004	0.004	0.000	0.000	0.000	0.000
361	A	380	GLY	0	-0.139	-0.069	29.786	0.002	0.002	0.000	0.000	0.000	0.000
362	A	381	GLU	-1	-0.832	-0.900	31.573	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.068	0.016	33.478	0.001	0.001	0.000	0.000	0.000	0.000
364	A	383	LEU	0	-0.007	0.022	35.121	0.002	0.002	0.000	0.000	0.000	0.000
365	A	384	GLU	-1	-0.922	-0.979	34.797	0.006	0.006	0.000	0.000	0.000	0.000
366	A	385	THR	0	0.075	0.028	31.709	0.003	0.003	0.000	0.000	0.000	0.000
367	A	386	ALA	0	-0.056	-0.012	31.011	0.001	0.001	0.000	0.000	0.000	0.000
368	A	387	SER	0	-0.064	-0.036	29.977	0.002	0.002	0.000	0.000	0.000	0.000
369	A	388	THR	0	-0.041	-0.029	30.120	0.003	0.003	0.000	0.000	0.000	0.000
370	A	389	VAL	0	0.062	0.047	26.418	0.003	0.003	0.000	0.000	0.000	0.000
371	A	390	GLN	0	0.060	0.019	25.349	0.004	0.004	0.000	0.000	0.000	0.000
372	A	391	LYS	1	0.792	0.911	25.446	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	392	HIS	0	-0.015	0.001	26.237	0.004	0.004	0.000	0.000	0.000	0.000
374	A	393	VAL	0	0.041	0.021	20.941	0.006	0.006	0.000	0.000	0.000	0.000
375	A	394	VAL	0	0.011	-0.012	21.694	0.010	0.010	0.000	0.000	0.000	0.000
376	A	395	SER	0	-0.086	-0.037	22.446	0.015	0.015	0.000	0.000	0.000	0.000
377	A	396	ILE	0	0.011	0.035	19.114	0.002	0.002	0.000	0.000	0.000	0.000
378	A	397	GLY	0	0.030	-0.033	17.989	0.014	0.014	0.000	0.000	0.000	0.000
379	A	398	ASP	-1	-0.854	-0.910	18.779	0.113	0.113	0.000	0.000	0.000	0.000
380	A	399	VAL	0	-0.064	-0.029	21.064	0.012	0.012	0.000	0.000	0.000	0.000
381	A	400	ARG	1	0.825	0.934	12.986	-0.156	-0.156	0.000	0.000	0.000	0.000
382	A	401	GLN	0	-0.099	-0.059	16.901	0.039	0.039	0.000	0.000	0.000	0.000
383	A	402	ASP	-1	-0.929	-0.965	10.580	0.450	0.450	0.000	0.000	0.000	0.000
384	A	403	CYS	0	-0.042	0.017	12.411	-0.024	-0.024	0.000	0.000	0.000	0.000
385	A	404	LEU	0	-0.007	-0.006	13.404	0.003	0.003	0.000	0.000	0.000	0.000
386	A	405	VAL	0	0.028	0.041	15.643	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	406	LEU	0	-0.083	-0.034	16.143	0.003	0.003	0.000	0.000	0.000	0.000
388	A	407	CYS	0	-0.022	-0.019	19.851	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	408	SER	0	-0.152	-0.150	23.435	0.000	0.000	0.000	0.000	0.000	0.000
390	A	409	PRO	0	-0.037	-0.045	26.334	0.003	0.003	0.000	0.000	0.000	0.000
391	A	410	PRO	0	0.282	0.267	30.184	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	411	ARG	1	0.974	0.978	32.506	0.016	0.016	0.000	0.000	0.000	0.000
393	A	412	GLU	-1	-0.925	-0.969	34.314	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	413	THR	0	-0.019	-0.022	34.239	0.000	0.000	0.000	0.000	0.000	0.000
395	A	414	VAL	0	0.009	-0.004	32.980	0.001	0.001	0.000	0.000	0.000	0.000
396	A	415	VAL	0	-0.046	-0.010	34.421	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	416	GLY	0	-0.018	0.002	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	417	ILE	0	-0.076	-0.030	38.981	0.000	0.000	0.000	0.000	0.000	0.000
399	A	418	PRO	0	0.044	0.022	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	419	VAL	0	0.100	0.006	37.973	0.001	0.001	0.000	0.000	0.000	0.000
401	A	420	THR	0	-0.022	-0.005	40.379	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	ARG	1	0.975	0.985	42.433	0.002	0.002	0.000	0.000	0.000	0.000
403	A	422	ALA	0	0.002	0.026	37.710	0.001	0.001	0.000	0.000	0.000	0.000
404	A	423	VAL	0	0.034	0.009	36.572	0.001	0.001	0.000	0.000	0.000	0.000
405	A	424	ASP	-1	-0.895	-0.934	38.021	0.009	0.009	0.000	0.000	0.000	0.000
406	A	425	ASN	0	-0.081	-0.041	38.439	0.002	0.002	0.000	0.000	0.000	0.000
407	A	426	LEU	0	0.064	0.024	31.751	0.002	0.002	0.000	0.000	0.000	0.000
408	A	427	VAL	0	-0.027	-0.016	34.860	0.003	0.003	0.000	0.000	0.000	0.000
409	A	428	ASN	0	0.005	-0.013	36.604	0.003	0.003	0.000	0.000	0.000	0.000
410	A	429	TRP	0	0.053	0.027	29.564	0.002	0.002	0.000	0.000	0.000	0.000
411	A	430	ARG	1	0.866	0.943	28.397	-0.033	-0.033	0.000	0.000	0.000	0.000
412	A	431	THR	0	-0.075	-0.018	33.737	0.003	0.003	0.000	0.000	0.000	0.000
413	A	432	ALA	0	0.051	-0.002	36.550	0.001	0.001	0.000	0.000	0.000	0.000
414	A	433	ALA	0	-0.071	-0.015	39.315	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	434	GLY	0	0.007	0.005	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	435	SER	0	-0.004	-0.010	42.369	0.000	0.000	0.000	0.000	0.000	0.000
417	A	436	TYR	0	-0.018	0.009	38.010	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	437	THR	0	0.021	0.031	38.914	0.003	0.003	0.000	0.000	0.000	0.000
419	A	438	ASP	-1	-0.836	-0.927	39.516	0.014	0.014	0.000	0.000	0.000	0.000
420	A	439	ASN	0	-0.002	0.002	36.327	0.002	0.002	0.000	0.000	0.000	0.000
421	A	440	ASN	0	0.005	0.005	34.857	0.002	0.002	0.000	0.000	0.000	0.000
422	A	441	PHE	0	0.035	-0.019	25.810	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	ASN	0	-0.062	-0.024	30.753	0.006	0.006	0.000	0.000	0.000	0.000
424	A	443	ILE	0	0.019	0.013	26.009	0.002	0.002	0.000	0.000	0.000	0.000
425	A	444	SER	0	-0.058	-0.058	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	445	SER	0	0.035	0.024	22.255	0.007	0.007	0.000	0.000	0.000	0.000
427	A	446	THR	0	-0.027	-0.023	20.317	0.000	0.000	0.000	0.000	0.000	0.000
428	A	447	TYR	0	0.001	-0.010	15.861	0.014	0.014	0.000	0.000	0.000	0.000
429	A	448	ALA	0	-0.017	0.008	19.342	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	449	ALA	0	-0.021	0.007	19.782	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	450	ILE	0	-0.017	-0.024	21.782	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	451	ASP	-1	-0.805	-0.843	23.291	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	452	GLY	0	0.123	0.065	25.571	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	453	ASN	0	-0.079	-0.044	28.415	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	454	TYR	0	0.102	0.054	27.637	0.003	0.003	0.000	0.000	0.000	0.000
436	A	455	LYS	1	0.872	0.936	24.218	0.066	0.066	0.000	0.000	0.000	0.000
437	A	456	TYR	0	-0.040	-0.014	29.507	0.000	0.000	0.000	0.000	0.000	0.000
438	A	457	GLN	0	-0.034	-0.028	25.682	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	458	TYR	0	-0.003	-0.002	30.585	0.002	0.002	0.000	0.000	0.000	0.000
440	A	459	ASP	-1	-0.795	-0.905	30.576	-0.061	-0.061	0.000	0.000	0.000	0.000
441	A	460	LYS	1	0.949	0.950	26.978	0.094	0.094	0.000	0.000	0.000	0.000
442	A	461	TYR	0	-0.025	-0.005	27.078	0.001	0.001	0.000	0.000	0.000	0.000
443	A	462	ASN	0	-0.127	-0.065	33.155	0.004	0.004	0.000	0.000	0.000	0.000
444	A	463	ASP	-1	-0.892	-0.923	35.061	-0.043	-0.043	0.000	0.000	0.000	0.000
445	A	464	VAL	0	0.007	-0.004	35.507	0.004	0.004	0.000	0.000	0.000	0.000
446	A	465	ASN	0	-0.028	-0.011	34.801	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	466	ARG	1	0.876	0.930	31.253	0.045	0.045	0.000	0.000	0.000	0.000
448	A	467	TRP	0	-0.033	-0.016	32.320	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	468	VAL	0	0.018	0.003	27.082	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	469	PRO	0	-0.080	-0.117	25.430	0.003	0.003	0.000	0.000	0.000	0.000
451	A	470	LEU	0	-0.026	-0.017	23.968	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	471	ALA	0	0.062	0.039	21.617	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	472	ALA	0	-0.002	-0.017	20.027	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	473	ASP	-1	-0.826	-0.831	18.946	-0.096	-0.096	0.000	0.000	0.000	0.000
455	A	474	ILE	0	0.029	0.003	18.389	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	475	ALA	0	0.059	0.024	15.653	0.003	0.003	0.000	0.000	0.000	0.000
457	A	476	GLY	0	0.043	0.008	14.023	-0.011	-0.011	0.000	0.000	0.000	0.000
458	A	477	LEU	0	-0.108	-0.054	14.102	-0.029	-0.029	0.000	0.000	0.000	0.000
459	A	478	CYS	0	-0.063	-0.042	12.849	0.021	0.021	0.000	0.000	0.000	0.000
460	A	479	ALA	0	0.019	0.002	9.577	0.009	0.009	0.000	0.000	0.000	0.000
461	A	480	ARG	1	0.827	0.932	9.578	0.155	0.155	0.000	0.000	0.000	0.000
462	A	481	THR	0	0.004	-0.012	11.126	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	482	ASP	-1	-0.949	-0.948	11.204	0.102	0.102	0.000	0.000	0.000	0.000
464	A	483	ASN	0	-0.017	-0.067	6.687	-0.085	-0.085	0.000	0.000	0.000	0.000
465	A	484	VAL	0	-0.005	0.039	7.432	-0.031	-0.031	0.000	0.000	0.000	0.000
466	A	485	NME	0	-0.039	-0.007	8.696	0.025	0.025	0.000	0.000	0.000	0.000
467	A	495	ACE	0	0.030	0.006	23.724	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	496	ARG	1	0.939	0.954	17.486	-0.028	-0.028	0.000	0.000	0.000	0.000
469	A	497	GLY	0	0.038	0.027	20.087	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	498	GLN	0	-0.022	-0.008	21.948	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	499	ILE	0	0.021	0.019	22.014	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	500	LEU	0	-0.017	-0.011	20.069	0.004	0.004	0.000	0.000	0.000	0.000
473	A	501	ASN	0	0.012	-0.006	24.225	0.006	0.006	0.000	0.000	0.000	0.000
474	A	502	VAL	0	-0.018	0.002	26.517	0.004	0.004	0.000	0.000	0.000	0.000
475	A	503	ILE	0	-0.001	0.007	28.870	0.000	0.000	0.000	0.000	0.000	0.000
476	A	504	LYS	1	0.894	0.942	31.964	0.027	0.027	0.000	0.000	0.000	0.000
477	A	505	LEU	0	0.031	0.019	28.614	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	506	ALA	0	-0.045	-0.008	32.597	0.002	0.002	0.000	0.000	0.000	0.000
479	A	507	ILE	0	-0.034	-0.010	32.678	0.002	0.002	0.000	0.000	0.000	0.000
480	A	508	GLU	-1	-0.926	-0.959	32.839	-0.025	-0.025	0.000	0.000	0.000	0.000
481	A	509	THR	0	-0.057	-0.087	32.286	0.001	0.001	0.000	0.000	0.000	0.000
482	A	510	PRO	-1	-0.927	-0.911	33.780	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE )