FMO DATABASE

FMODB ID: YZ2N2

Calculation Name: 4Q0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q0C

Chain ID: A

ChEMBL ID:

UniProt ID: P16575

Base Structure: X-ray

Registration Date: 2023-09-20

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	513
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9248270.585588
FMO2-HF: Nuclear repulsion	9053331.356574
FMO2-HF: Total energy	-194939.229014
FMO2-MP2: Total energy	-195516.106456

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:33:SER)

Summations of interaction energy for fragment #1(A:33:SER)

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.
-11.592	-5.072	4.742	-4.697	-6.567	-0.019

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.015

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	35	GLU	-1	-0.912	-0.960	3.845	0.386	2.504	-0.022	-1.041	-1.055	0.004
4	A	36	LEU	0	-0.058	-0.023	6.329	-0.409	-0.409	0.000	0.000	0.000	0.000
5	A	37	THR	0	-0.022	-0.029	9.661	0.159	0.159	0.000	0.000	0.000	0.000
6	A	38	LEU	0	-0.007	0.001	13.011	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.023	-0.019	15.000	0.000	0.000	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.005	0.004	18.275	0.012	0.012	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.810	0.900	20.851	0.055	0.055	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.040	-0.033	23.596	0.008	0.008	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.012	0.010	27.319	0.000	0.000	0.000	0.000	0.000	0.000
12	A	44	VAL	0	-0.013	0.002	22.751	0.000	0.000	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.010	0.005	25.783	0.002	0.002	0.000	0.000	0.000	0.000
14	A	46	ASP	-1	-0.857	-0.895	27.179	0.030	0.030	0.000	0.000	0.000	0.000
15	A	47	VAL	0	-0.076	-0.056	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.920	-0.962	29.919	0.032	0.032	0.000	0.000	0.000	0.000
17	A	49	VAL	0	-0.013	0.001	26.825	0.002	0.002	0.000	0.000	0.000	0.000
18	A	50	ALA	0	-0.014	-0.011	30.043	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	51	LEU	0	-0.017	-0.026	25.610	0.005	0.005	0.000	0.000	0.000	0.000
20	A	52	ASP	-1	-0.834	-0.920	30.009	0.065	0.065	0.000	0.000	0.000	0.000
21	A	53	GLY	0	-0.052	-0.015	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	54	ASP	-1	-0.872	-0.954	29.645	0.077	0.077	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.831	-0.914	26.211	0.101	0.101	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.036	0.033	25.413	0.011	0.011	0.000	0.000	0.000	0.000
25	A	57	ARG	1	0.928	0.955	25.917	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	58	TRP	0	-0.062	-0.009	19.100	0.004	0.004	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.076	0.029	20.533	0.015	0.015	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.015	0.005	21.476	0.009	0.009	0.000	0.000	0.000	0.000
29	A	61	ARG	1	0.789	0.862	22.641	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	62	LYS	1	0.827	0.910	13.924	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.936	0.992	17.282	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	64	VAL	0	0.004	-0.006	12.360	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.007	0.016	14.207	0.031	0.031	0.000	0.000	0.000	0.000
34	A	66	THR	0	-0.032	-0.037	7.532	0.048	0.048	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.022	0.011	10.164	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	68	GLY	0	-0.010	-0.007	6.862	0.082	0.082	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.028	0.015	7.175	0.023	0.023	0.000	0.000	0.000	0.000
38	A	70	TYR	0	-0.010	-0.045	7.096	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.032	-0.026	8.041	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	72	PRO	0	-0.047	-0.010	9.396	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.761	-0.831	11.838	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	74	ILE	0	0.045	0.020	13.899	0.009	0.009	0.000	0.000	0.000	0.000
43	A	75	PRO	0	0.012	0.031	17.390	0.010	0.010	0.000	0.000	0.000	0.000
44	A	76	PRO	0	0.022	0.009	19.944	0.007	0.007	0.000	0.000	0.000	0.000
45	A	77	PHE	0	-0.002	-0.006	18.273	0.001	0.001	0.000	0.000	0.000	0.000
46	A	78	ASP	-1	-0.815	-0.858	13.539	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	79	VAL	0	0.000	-0.005	15.548	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	80	THR	0	-0.046	-0.055	10.250	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	81	TYR	0	0.003	0.002	13.515	0.008	0.008	0.000	0.000	0.000	0.000
50	A	82	GLY	0	-0.010	-0.008	13.087	0.023	0.023	0.000	0.000	0.000	0.000
51	A	83	GLU	-1	-0.917	-0.964	10.662	-0.760	-0.760	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.882	0.964	11.876	0.301	0.301	0.000	0.000	0.000	0.000
53	A	85	TYR	0	0.001	-0.033	11.543	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	86	GLU	-1	-0.865	-0.934	13.583	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	87	GLY	0	0.092	0.033	16.466	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.005	-0.012	18.927	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	THR	0	-0.022	-0.017	14.986	0.014	0.014	0.000	0.000	0.000	0.000
58	A	90	ALA	0	-0.002	0.013	15.799	0.018	0.018	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.749	-0.871	16.719	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	92	TYR	0	0.042	-0.008	19.749	0.007	0.007	0.000	0.000	0.000	0.000
61	A	93	MET	0	-0.031	0.011	13.027	0.012	0.012	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.024	-0.007	17.231	0.015	0.015	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.029	0.026	19.312	0.006	0.006	0.000	0.000	0.000	0.000
64	A	96	ILE	0	0.001	0.000	18.639	0.004	0.004	0.000	0.000	0.000	0.000
65	A	97	ALA	0	-0.027	-0.035	17.157	0.007	0.007	0.000	0.000	0.000	0.000
66	A	98	HIS	0	-0.053	-0.029	19.180	0.006	0.006	0.000	0.000	0.000	0.000
67	A	99	ASN	0	-0.025	-0.018	22.455	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.061	-0.024	20.712	0.001	0.001	0.000	0.000	0.000	0.000
69	A	101	GLY	0	-0.033	-0.008	22.813	0.008	0.008	0.000	0.000	0.000	0.000
70	A	102	MET	0	-0.082	-0.028	17.317	0.006	0.006	0.000	0.000	0.000	0.000
71	A	103	GLN	0	-0.023	-0.010	16.452	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.031	0.011	14.385	0.036	0.036	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.894	0.951	7.735	-1.022	-1.022	0.000	0.000	0.000	0.000
74	A	106	VAL	0	0.038	0.024	8.390	0.028	0.028	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.013	0.028	3.080	-1.242	-0.280	0.085	-0.416	-0.632	0.003
76	A	108	ARG	1	0.902	0.936	4.365	-0.215	-0.003	-0.001	-0.028	-0.183	0.000
77	A	109	TYR	0	-0.027	-0.047	2.299	-7.700	-5.174	4.627	-3.033	-4.120	-0.026
78	A	110	PRO	0	0.021	-0.006	3.080	-0.450	0.024	0.053	-0.142	-0.386	0.000
79	A	111	THR	0	0.040	0.018	6.253	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	112	ARG	1	0.889	0.924	8.310	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.789	-0.897	10.209	0.228	0.228	0.000	0.000	0.000	0.000
82	A	114	GLN	0	-0.043	0.005	4.834	0.322	0.322	0.000	0.000	0.000	0.000
83	A	115	ALA	0	0.043	0.018	6.170	-0.167	-0.167	0.000	0.000	0.000	0.000
84	A	116	LEU	0	0.014	0.002	7.134	0.038	0.038	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.070	-0.046	8.275	0.007	0.007	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.007	-0.004	5.266	0.057	0.057	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.016	-0.008	7.350	0.067	0.067	0.000	0.000	0.000	0.000
88	A	120	GLU	-1	-0.885	-0.964	10.369	0.242	0.242	0.000	0.000	0.000	0.000
89	A	121	SER	0	-0.068	-0.015	9.134	0.026	0.026	0.000	0.000	0.000	0.000
90	A	122	GLY	0	-0.022	-0.004	10.899	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.038	0.008	4.141	-0.597	-0.369	0.000	-0.037	-0.191	0.000
92	A	124	ILE	0	-0.025	-0.010	5.804	0.148	0.148	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.837	-0.886	8.592	0.295	0.295	0.000	0.000	0.000	0.000
94	A	126	LEU	0	-0.020	-0.030	11.592	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	127	ILE	0	-0.012	-0.011	9.849	0.008	0.008	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.035	0.012	11.466	0.008	0.008	0.000	0.000	0.000	0.000
97	A	129	THR	0	-0.005	-0.007	13.520	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.005	0.036	14.834	0.000	0.000	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.085	0.017	17.536	0.008	0.008	0.000	0.000	0.000	0.000
100	A	132	GLY	0	-0.021	-0.019	21.329	0.007	0.007	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.109	-0.065	21.890	0.001	0.001	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.800	-0.911	17.403	0.111	0.111	0.000	0.000	0.000	0.000
103	A	135	GLY	0	-0.002	0.020	20.402	0.009	0.009	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.807	0.890	22.879	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	137	GLN	0	0.023	0.034	17.037	0.005	0.005	0.000	0.000	0.000	0.000
106	A	138	GLN	0	-0.034	-0.019	22.113	0.008	0.008	0.000	0.000	0.000	0.000
107	A	139	SER	0	-0.021	-0.020	18.582	0.003	0.003	0.000	0.000	0.000	0.000
108	A	140	LEU	0	-0.038	0.006	15.299	0.015	0.015	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.940	0.967	18.613	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	142	LEU	0	0.028	0.012	19.100	0.006	0.006	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.032	-0.008	20.181	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	144	VAL	0	0.000	0.007	21.911	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.025	-0.010	23.084	0.001	0.001	0.000	0.000	0.000	0.000
114	A	146	TYR	0	-0.019	-0.024	17.800	0.002	0.002	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.023	0.015	23.104	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	148	ALA	0	-0.021	-0.002	24.900	0.003	0.003	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.717	-0.898	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	HIS	1	0.811	0.913	27.585	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	151	PRO	0	0.027	0.029	29.884	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.054	-0.038	31.077	0.001	0.001	0.000	0.000	0.000	0.000
121	A	153	ILE	0	0.020	0.005	33.391	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	VAL	0	-0.028	-0.024	33.784	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	MET	0	-0.006	0.020	36.538	0.002	0.002	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.096	0.030	39.581	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ILE	0	-0.077	-0.026	41.334	0.002	0.002	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.044	0.018	42.941	0.001	0.001	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.066	-0.016	43.672	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.812	0.892	45.748	0.003	0.003	0.000	0.000	0.000	0.000
129	A	161	HIS	0	0.017	-0.003	45.816	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.029	0.004	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	163	PRO	0	-0.012	0.002	42.248	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.053	0.006	44.679	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.026	-0.018	46.355	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.013	-0.016	40.737	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.011	0.009	38.236	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.011	0.004	41.742	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.035	-0.018	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	170	GLN	0	-0.047	-0.012	41.589	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	ARG	1	0.784	0.866	38.333	0.007	0.007	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.015	-0.002	34.213	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	173	ALA	0	-0.007	-0.003	32.320	0.001	0.001	0.000	0.000	0.000	0.000
142	A	174	VAL	0	-0.020	-0.016	27.843	0.000	0.000	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.696	-0.857	23.165	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	176	ILE	0	-0.082	-0.050	22.405	0.007	0.007	0.000	0.000	0.000	0.000
145	A	177	ASN	0	-0.082	-0.055	19.582	0.018	0.018	0.000	0.000	0.000	0.000
146	A	178	TYR	0	-0.022	0.014	21.868	0.004	0.004	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.019	-0.002	24.178	0.006	0.006	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.008	0.007	25.196	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.951	0.943	26.436	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.835	-0.912	29.016	0.045	0.045	0.000	0.000	0.000	0.000
151	A	183	THR	0	-0.050	-0.045	29.033	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	LEU	0	0.043	0.044	29.584	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	ALA	0	0.021	0.017	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.900	0.953	31.131	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.001	0.016	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	TYR	0	-0.005	-0.021	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	189	PRO	0	0.008	0.011	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.031	-0.019	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	ALA	0	0.009	0.026	38.371	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	192	THR	0	-0.016	-0.001	38.071	0.002	0.002	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.038	-0.018	32.904	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	194	HIS	0	0.017	0.009	32.753	0.002	0.002	0.000	0.000	0.000	0.000
163	A	195	TYR	0	0.022	-0.003	27.653	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.025	0.010	27.413	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	197	PRO	0	-0.032	-0.008	22.988	0.003	0.003	0.000	0.000	0.000	0.000
166	A	198	SER	0	0.040	0.020	22.296	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	SER	0	0.092	0.037	23.949	0.005	0.005	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.845	-0.895	25.721	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	201	GLN	0	0.007	-0.001	25.842	0.007	0.007	0.000	0.000	0.000	0.000
170	A	202	ALA	0	0.026	0.022	28.485	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.036	-0.016	30.131	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ALA	0	-0.004	-0.012	31.353	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	ALA	0	0.001	0.004	32.893	0.001	0.001	0.000	0.000	0.000	0.000
174	A	206	VAL	0	-0.049	-0.027	34.808	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	ALA	0	-0.036	-0.007	36.124	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	TYR	0	-0.051	-0.036	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	GLY	0	0.027	0.029	38.962	0.000	0.000	0.000	0.000	0.000	0.000
178	A	210	GLN	0	-0.076	-0.054	36.699	0.001	0.001	0.000	0.000	0.000	0.000
179	A	211	ALA	0	-0.024	-0.021	36.058	0.002	0.002	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.809	-0.865	38.086	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	213	VAL	0	-0.027	-0.023	37.002	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	PHE	0	0.028	0.029	28.881	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.049	-0.013	31.024	0.002	0.002	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.057	0.015	28.456	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.846	-0.884	25.306	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	218	ALA	0	0.017	0.016	28.119	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	219	LEU	0	0.019	0.018	25.211	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.006	-0.021	23.054	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	221	THR	0	-0.047	-0.041	26.130	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.073	-0.049	29.562	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.044	0.034	26.926	0.002	0.002	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.015	0.008	26.576	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	225	VAL	0	-0.003	-0.011	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	SER	0	-0.069	-0.041	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	GLN	0	-0.002	0.006	28.300	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.032	-0.028	32.429	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	229	TYR	0	-0.031	-0.033	30.466	0.003	0.003	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.037	-0.019	35.476	0.003	0.003	0.000	0.000	0.000	0.000
199	A	231	ASN	0	-0.047	-0.019	38.199	0.003	0.003	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.826	-0.904	37.867	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	233	VAL	0	-0.032	-0.014	35.383	0.002	0.002	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.830	0.920	38.492	0.005	0.005	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.032	0.002	34.821	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	VAL	0	-0.044	-0.009	37.641	0.000	0.000	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.035	0.007	38.899	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	PRO	0	0.001	0.002	36.220	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	ALA	0	0.010	0.018	34.124	0.000	0.000	0.000	0.000	0.000	0.000
208	A	240	HIS	0	0.004	0.014	35.443	0.002	0.002	0.000	0.000	0.000	0.000
209	A	241	ILE	0	-0.047	-0.041	31.005	0.002	0.002	0.000	0.000	0.000	0.000
210	A	242	ALA	0	0.016	0.013	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	243	THR	0	0.008	0.006	26.360	0.003	0.003	0.000	0.000	0.000	0.000
212	A	244	GLY	0	-0.010	-0.004	25.744	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	245	GLY	0	0.033	0.005	25.346	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.810	-0.909	19.755	0.029	0.029	0.000	0.000	0.000	0.000
215	A	247	SER	0	-0.022	-0.031	19.955	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.017	-0.004	14.856	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.020	0.011	15.279	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.012	0.001	14.471	0.013	0.013	0.000	0.000	0.000	0.000
219	A	251	ARG	1	0.818	0.895	14.451	-0.273	-0.273	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.034	0.015	16.205	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	253	ASP	-1	-0.831	-0.899	18.660	0.183	0.183	0.000	0.000	0.000	0.000
222	A	254	ASN	0	0.010	0.005	16.218	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	255	THR	0	-0.005	-0.017	19.616	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.901	0.969	21.901	-0.141	-0.141	0.000	0.000	0.000	0.000
225	A	257	LEU	0	0.006	-0.003	15.790	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	258	LEU	0	0.013	0.013	20.217	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	259	ARG	1	0.861	0.928	21.563	-0.096	-0.096	0.000	0.000	0.000	0.000
228	A	260	VAL	0	0.023	0.005	21.347	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	261	VAL	0	0.022	0.020	18.527	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.051	0.017	21.811	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.003	0.012	24.787	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	264	VAL	0	-0.016	-0.002	23.164	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	265	LEU	0	-0.030	-0.039	21.062	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.963	-0.981	25.276	0.044	0.044	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.029	0.005	28.583	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.041	-0.005	24.439	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	269	PRO	0	0.024	0.022	29.150	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	270	PRO	0	0.041	-0.009	31.271	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	271	SER	0	-0.053	-0.025	32.716	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.810	-0.916	27.386	0.002	0.002	0.000	0.000	0.000	0.000
241	A	273	HIS	0	0.056	0.051	26.427	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	274	ARG	1	0.961	0.969	28.989	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	275	SER	0	-0.040	0.001	30.439	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	276	LEU	0	0.015	0.007	24.364	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.008	0.004	26.658	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	278	TYR	0	-0.048	-0.035	28.687	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	279	ARG	1	0.792	0.899	23.794	0.022	0.022	0.000	0.000	0.000	0.000
248	A	280	TRP	0	-0.089	-0.045	20.803	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.030	0.018	26.631	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	282	LEU	0	-0.009	0.003	25.533	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	GLY	0	0.044	0.029	30.117	0.004	0.004	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.013	-0.019	33.288	0.002	0.002	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.049	-0.041	31.381	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	ILE	0	-0.004	0.003	33.426	0.003	0.003	0.000	0.000	0.000	0.000
255	A	287	SER	0	0.013	-0.018	35.244	0.003	0.003	0.000	0.000	0.000	0.000
256	A	288	LEU	0	-0.112	-0.039	33.488	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.926	-0.939	35.645	0.010	0.010	0.000	0.000	0.000	0.000
258	A	290	PHE	0	-0.072	-0.032	37.256	0.002	0.002	0.000	0.000	0.000	0.000
259	A	291	ALA	0	0.004	-0.011	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	292	HIS	0	0.072	0.031	42.568	0.001	0.001	0.000	0.000	0.000	0.000
261	A	293	PRO	0	-0.052	-0.034	44.403	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.025	0.032	48.170	0.000	0.000	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.028	-0.032	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.056	-0.061	53.785	0.001	0.001	0.000	0.000	0.000	0.000
265	A	297	ALA	0	0.092	0.034	57.274	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	ARG	1	0.860	0.906	59.223	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	299	GLU	-1	-0.736	-0.796	57.222	0.003	0.003	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.014	-0.014	53.361	0.000	0.000	0.000	0.000	0.000	0.000
269	A	301	GLN	0	-0.049	-0.020	57.107	0.000	0.000	0.000	0.000	0.000	0.000
270	A	302	TRP	0	0.039	0.027	58.739	0.000	0.000	0.000	0.000	0.000	0.000
271	A	303	MET	0	-0.015	-0.020	53.530	0.000	0.000	0.000	0.000	0.000	0.000
272	A	304	ALA	0	-0.034	-0.007	57.929	0.000	0.000	0.000	0.000	0.000	0.000
273	A	305	ASP	-1	-0.902	-0.949	59.112	0.004	0.004	0.000	0.000	0.000	0.000
274	A	306	HIS	0	-0.103	-0.048	60.814	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	307	PRO	0	0.012	0.024	56.713	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	VAL	0	-0.022	-0.015	56.151	0.000	0.000	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.016	-0.003	56.989	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.844	0.894	57.776	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	VAL	0	-0.007	-0.014	55.616	0.000	0.000	0.000	0.000	0.000	0.000
280	A	312	ALA	0	0.013	0.019	58.911	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	VAL	0	-0.039	-0.030	55.976	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	LEU	0	-0.017	-0.007	59.280	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	ASN	0	0.097	0.036	58.299	0.000	0.000	0.000	0.000	0.000	0.000
284	A	316	LEU	0	0.012	0.012	57.822	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.058	-0.016	57.144	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	ALA	0	0.046	0.060	52.691	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	PRO	0	0.006	-0.010	49.332	0.000	0.000	0.000	0.000	0.000	0.000
288	A	320	PHE	0	0.006	-0.012	50.396	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	THR	0	-0.003	-0.007	52.182	0.001	0.001	0.000	0.000	0.000	0.000
290	A	322	LEU	0	-0.053	-0.016	50.595	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	PHE	0	0.081	0.042	53.351	0.001	0.001	0.000	0.000	0.000	0.000
292	A	324	ARG	1	0.751	0.852	44.070	0.016	0.016	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.042	-0.008	49.960	0.001	0.001	0.000	0.000	0.000	0.000
294	A	326	ASP	-1	-0.854	-0.900	47.465	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.884	-0.922	50.977	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	328	GLN	0	-0.047	-0.013	46.671	0.002	0.002	0.000	0.000	0.000	0.000
297	A	329	PHE	0	0.002	-0.003	51.600	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	330	GLY	0	0.014	-0.003	48.935	0.000	0.000	0.000	0.000	0.000	0.000
299	A	331	GLY	0	0.030	0.002	48.287	0.000	0.000	0.000	0.000	0.000	0.000
300	A	332	ILE	0	-0.034	-0.041	47.152	0.001	0.001	0.000	0.000	0.000	0.000
301	A	333	SER	0	0.039	0.014	48.229	0.000	0.000	0.000	0.000	0.000	0.000
302	A	334	ALA	0	0.023	0.038	48.845	0.001	0.001	0.000	0.000	0.000	0.000
303	A	335	ALA	0	-0.006	0.001	44.320	0.001	0.001	0.000	0.000	0.000	0.000
304	A	336	VAL	0	-0.001	-0.001	45.628	0.001	0.001	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.012	-0.007	47.672	0.001	0.001	0.000	0.000	0.000	0.000
306	A	338	GLN	0	0.018	0.017	43.841	0.001	0.001	0.000	0.000	0.000	0.000
307	A	339	LEU	0	-0.019	-0.011	41.521	0.001	0.001	0.000	0.000	0.000	0.000
308	A	340	LEU	0	0.001	-0.011	45.362	0.001	0.001	0.000	0.000	0.000	0.000
309	A	341	GLN	0	0.017	0.045	46.894	0.000	0.000	0.000	0.000	0.000	0.000
310	A	342	LEU	0	-0.020	0.010	40.590	0.001	0.001	0.000	0.000	0.000	0.000
311	A	343	ARG	1	0.803	0.884	41.498	0.004	0.004	0.000	0.000	0.000	0.000
312	A	344	THR	0	-0.051	-0.048	46.529	0.001	0.001	0.000	0.000	0.000	0.000
313	A	345	GLY	0	-0.049	-0.016	48.783	0.001	0.001	0.000	0.000	0.000	0.000
314	A	346	LEU	0	-0.009	0.004	49.971	0.000	0.000	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.832	-0.914	51.476	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	348	PHE	0	-0.039	-0.022	51.260	0.000	0.000	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.873	-0.924	54.115	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.046	-0.022	53.574	0.000	0.000	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.014	0.006	57.156	0.000	0.000	0.000	0.000	0.000	0.000
320	A	352	GLY	0	0.003	0.001	60.172	0.000	0.000	0.000	0.000	0.000	0.000
321	A	353	VAL	0	-0.027	-0.011	60.731	0.000	0.000	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.822	-0.927	62.883	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.082	-0.054	64.762	0.000	0.000	0.000	0.000	0.000	0.000
324	A	356	VAL	0	0.041	0.000	64.617	0.000	0.000	0.000	0.000	0.000	0.000
325	A	357	GLU	-1	-0.820	-0.888	66.602	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.790	-0.884	67.360	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	359	LEU	0	-0.020	0.001	61.566	0.000	0.000	0.000	0.000	0.000	0.000
328	A	360	ILE	0	-0.008	-0.031	66.093	0.000	0.000	0.000	0.000	0.000	0.000
329	A	361	ALA	0	-0.063	-0.017	68.044	0.000	0.000	0.000	0.000	0.000	0.000
330	A	362	LYS	1	0.928	0.957	65.668	0.005	0.005	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.042	0.003	63.741	0.000	0.000	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.844	0.911	67.147	0.004	0.004	0.000	0.000	0.000	0.000
333	A	365	SER	0	-0.061	-0.044	70.630	0.000	0.000	0.000	0.000	0.000	0.000
334	A	366	GLY	0	0.027	0.024	68.202	0.000	0.000	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.822	-0.882	67.244	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	368	ALA	0	-0.032	-0.007	63.047	0.000	0.000	0.000	0.000	0.000	0.000
337	A	369	ASP	-1	-0.822	-0.885	61.328	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	370	MET	0	-0.034	-0.027	55.497	0.000	0.000	0.000	0.000	0.000	0.000
339	A	371	ALA	0	-0.031	-0.012	60.250	0.000	0.000	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.026	-0.006	56.172	0.000	0.000	0.000	0.000	0.000	0.000
341	A	373	ALA	0	-0.027	-0.019	55.333	0.000	0.000	0.000	0.000	0.000	0.000
342	A	374	LEU	0	-0.026	-0.006	57.226	0.000	0.000	0.000	0.000	0.000	0.000
343	A	375	PHE	0	-0.026	-0.016	58.051	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	VAL	0	0.043	0.018	59.255	0.000	0.000	0.000	0.000	0.000	0.000
345	A	377	ASN	0	-0.044	-0.033	61.951	0.000	0.000	0.000	0.000	0.000	0.000
346	A	378	SER	0	0.085	0.035	65.731	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	ALA	0	-0.043	-0.008	68.444	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	ARG	1	0.907	0.937	66.087	0.007	0.007	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.843	-0.907	66.151	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.069	-0.019	68.699	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	PHE	0	0.016	-0.013	69.923	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	LEU	0	-0.034	-0.014	65.559	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	SER	0	0.008	0.009	63.697	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	PHE	0	0.004	-0.012	60.533	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.005	-0.003	55.142	0.001	0.001	0.000	0.000	0.000	0.000
356	A	388	ARG	1	0.909	0.975	48.199	0.005	0.005	0.000	0.000	0.000	0.000
357	A	389	PRO	0	-0.014	-0.012	54.332	0.000	0.000	0.000	0.000	0.000	0.000
358	A	390	TYR	0	-0.037	-0.032	49.673	0.000	0.000	0.000	0.000	0.000	0.000
359	A	391	VAL	0	0.009	0.006	49.640	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	392	ARG	1	0.849	0.915	51.451	0.009	0.009	0.000	0.000	0.000	0.000
361	A	393	ASN	0	-0.018	-0.014	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	394	GLY	0	0.066	0.046	54.148	0.001	0.001	0.000	0.000	0.000	0.000
363	A	395	MET	0	-0.027	-0.012	56.524	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	396	VAL	0	0.012	0.010	56.612	0.000	0.000	0.000	0.000	0.000	0.000
365	A	397	ILE	0	0.017	0.022	59.922	0.001	0.001	0.000	0.000	0.000	0.000
366	A	398	VAL	0	-0.008	-0.001	58.992	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	399	THR	0	0.020	0.007	61.778	0.001	0.001	0.000	0.000	0.000	0.000
368	A	400	ARG	1	0.824	0.897	62.715	0.014	0.014	0.000	0.000	0.000	0.000
369	A	401	GLN	0	-0.055	-0.030	58.732	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.810	-0.886	63.381	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	403	PRO	0	-0.026	-0.024	66.383	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.856	-0.935	68.365	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	405	ALA	0	-0.062	-0.013	66.143	0.001	0.001	0.000	0.000	0.000	0.000
374	A	406	PRO	0	0.029	0.012	67.288	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.041	0.028	64.908	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	ASP	-1	-0.810	-0.900	63.770	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	409	ALA	0	-0.005	-0.025	64.496	0.000	0.000	0.000	0.000	0.000	0.000
378	A	410	ASP	-1	-0.863	-0.932	66.283	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	411	HIS	0	-0.105	-0.055	68.037	0.001	0.001	0.000	0.000	0.000	0.000
380	A	412	LEU	0	-0.015	-0.018	67.425	0.000	0.000	0.000	0.000	0.000	0.000
381	A	413	ASP	-1	-0.876	-0.939	71.356	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	414	GLY	0	-0.074	-0.033	75.038	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	ARG	1	0.775	0.877	71.551	0.013	0.013	0.000	0.000	0.000	0.000
384	A	416	THR	0	-0.028	-0.033	73.378	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	VAL	0	-0.001	-0.008	67.749	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	418	ALA	0	0.045	0.014	67.659	0.001	0.001	0.000	0.000	0.000	0.000
387	A	419	LEU	0	-0.044	-0.030	66.698	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.009	0.007	64.581	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	ARG	1	0.790	0.850	67.835	0.008	0.008	0.000	0.000	0.000	0.000
390	A	422	ASN	0	-0.029	-0.021	70.028	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	SER	0	0.017	0.021	65.536	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	ALA	0	0.026	0.002	65.526	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	ALA	0	0.002	-0.005	64.879	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	ILE	0	-0.005	0.012	66.840	0.000	0.000	0.000	0.000	0.000	0.000
395	A	427	PRO	0	0.031	0.015	70.300	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	LEU	0	-0.021	-0.024	66.083	0.000	0.000	0.000	0.000	0.000	0.000
397	A	429	LEU	0	0.070	0.041	67.005	0.000	0.000	0.000	0.000	0.000	0.000
398	A	430	GLN	0	0.018	0.011	69.586	0.000	0.000	0.000	0.000	0.000	0.000
399	A	431	ARG	1	0.888	0.951	68.958	0.008	0.008	0.000	0.000	0.000	0.000
400	A	432	ARG	1	0.735	0.865	67.159	0.011	0.011	0.000	0.000	0.000	0.000
401	A	433	TYR	0	0.019	-0.002	65.985	0.000	0.000	0.000	0.000	0.000	0.000
402	A	434	PRO	0	0.003	0.007	72.105	0.000	0.000	0.000	0.000	0.000	0.000
403	A	435	GLN	0	-0.013	-0.008	75.767	0.000	0.000	0.000	0.000	0.000	0.000
404	A	436	ALA	0	-0.004	0.022	72.184	0.000	0.000	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.923	0.956	74.247	0.010	0.010	0.000	0.000	0.000	0.000
406	A	438	VAL	0	0.006	0.001	71.929	0.000	0.000	0.000	0.000	0.000	0.000
407	A	439	VAL	0	0.006	0.022	71.890	0.000	0.000	0.000	0.000	0.000	0.000
408	A	440	THR	0	-0.027	-0.026	71.311	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	ALA	0	0.039	0.017	68.538	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	ASP	-1	-0.791	-0.891	69.466	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	443	ASN	0	0.019	0.007	64.184	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	PRO	0	0.022	-0.012	60.771	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	SER	0	0.008	0.015	60.797	0.000	0.000	0.000	0.000	0.000	0.000
414	A	446	GLU	-1	-0.891	-0.959	62.271	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.027	-0.019	64.806	0.000	0.000	0.000	0.000	0.000	0.000
416	A	448	MET	0	-0.022	0.010	58.599	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	LEU	0	0.043	0.015	62.623	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	450	MET	0	-0.014	0.017	65.168	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	VAL	0	-0.028	0.002	64.803	0.000	0.000	0.000	0.000	0.000	0.000
420	A	452	ALA	0	-0.016	-0.014	63.634	0.000	0.000	0.000	0.000	0.000	0.000
421	A	453	ASN	0	-0.069	-0.042	65.527	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	GLY	0	0.013	0.009	68.979	0.000	0.000	0.000	0.000	0.000	0.000
423	A	455	GLN	0	-0.062	-0.025	70.884	0.000	0.000	0.000	0.000	0.000	0.000
424	A	456	ALA	0	0.011	0.015	69.201	0.000	0.000	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.811	-0.878	69.702	-0.013	-0.013	0.000	0.000	0.000	0.000
426	A	458	ALA	0	-0.004	-0.021	65.991	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	459	VAL	0	-0.016	0.023	62.661	0.001	0.001	0.000	0.000	0.000	0.000
428	A	460	VAL	0	-0.017	0.000	63.192	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	461	GLN	0	-0.034	-0.033	58.605	0.000	0.000	0.000	0.000	0.000	0.000
430	A	462	THR	0	0.048	0.016	55.348	0.000	0.000	0.000	0.000	0.000	0.000
431	A	463	GLN	0	0.068	0.033	50.325	0.000	0.000	0.000	0.000	0.000	0.000
432	A	464	ILE	0	-0.017	-0.023	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.035	-0.020	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	466	ALA	0	0.037	0.024	54.406	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	467	SER	0	-0.025	-0.009	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	468	TYR	0	-0.002	0.002	48.423	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	469	TYR	0	0.062	0.016	51.500	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	470	VAL	0	-0.017	-0.003	54.586	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	ASN	0	-0.033	-0.019	50.103	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	472	ARG	1	0.906	0.986	46.609	0.024	0.024	0.000	0.000	0.000	0.000
441	A	473	TYR	0	-0.001	-0.023	51.174	0.000	0.000	0.000	0.000	0.000	0.000
442	A	474	PHE	0	-0.018	0.005	54.539	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	ALA	0	0.101	0.051	53.334	0.000	0.000	0.000	0.000	0.000	0.000
444	A	476	GLY	0	-0.027	-0.011	55.416	0.000	0.000	0.000	0.000	0.000	0.000
445	A	477	LYS	1	0.894	0.955	58.194	0.019	0.019	0.000	0.000	0.000	0.000
446	A	478	LEU	0	0.022	0.014	59.007	0.001	0.001	0.000	0.000	0.000	0.000
447	A	479	ARG	1	0.897	0.950	57.760	0.017	0.017	0.000	0.000	0.000	0.000
448	A	480	ILE	0	-0.005	-0.014	54.562	0.001	0.001	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.048	-0.010	58.446	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	482	SER	0	0.051	0.017	59.564	0.000	0.000	0.000	0.000	0.000	0.000
451	A	483	ALA	0	-0.032	-0.016	57.884	0.000	0.000	0.000	0.000	0.000	0.000
452	A	484	LEU	0	0.006	0.003	59.757	0.000	0.000	0.000	0.000	0.000	0.000
453	A	485	ASP	-1	-0.835	-0.896	61.686	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	486	LEU	0	-0.067	-0.038	62.805	0.001	0.001	0.000	0.000	0.000	0.000
455	A	487	PRO	0	0.011	-0.001	61.472	0.000	0.000	0.000	0.000	0.000	0.000
456	A	488	PRO	0	-0.015	-0.020	56.448	0.000	0.000	0.000	0.000	0.000	0.000
457	A	489	ALA	0	-0.002	0.013	57.854	0.001	0.001	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.788	-0.894	56.414	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.014	-0.001	54.107	0.000	0.000	0.000	0.000	0.000	0.000
460	A	492	ALA	0	0.007	0.002	55.016	0.000	0.000	0.000	0.000	0.000	0.000
461	A	493	LEU	0	0.062	0.033	53.382	0.000	0.000	0.000	0.000	0.000	0.000
462	A	494	ALA	0	-0.005	-0.002	57.328	0.000	0.000	0.000	0.000	0.000	0.000
463	A	495	THR	0	0.063	0.055	60.773	0.000	0.000	0.000	0.000	0.000	0.000
464	A	496	THR	0	0.064	0.026	63.301	0.000	0.000	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.871	0.928	66.266	0.002	0.002	0.000	0.000	0.000	0.000
466	A	498	GLY	0	0.003	0.008	67.740	0.000	0.000	0.000	0.000	0.000	0.000
467	A	499	GLN	0	0.046	0.023	63.716	0.001	0.001	0.000	0.000	0.000	0.000
468	A	500	THR	0	-0.035	-0.016	63.544	0.000	0.000	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.768	-0.877	61.097	0.002	0.002	0.000	0.000	0.000	0.000
470	A	502	LEU	0	0.028	0.033	57.955	0.000	0.000	0.000	0.000	0.000	0.000
471	A	503	MET	0	0.011	0.007	58.107	0.000	0.000	0.000	0.000	0.000	0.000
472	A	504	SER	0	-0.064	-0.049	57.669	0.000	0.000	0.000	0.000	0.000	0.000
473	A	505	ILE	0	0.025	0.011	53.868	0.000	0.000	0.000	0.000	0.000	0.000
474	A	506	LEU	0	0.010	0.005	53.528	0.000	0.000	0.000	0.000	0.000	0.000
475	A	507	ASN	0	-0.029	-0.028	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.849	0.916	51.920	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	509	ALA	0	0.035	0.022	49.114	0.000	0.000	0.000	0.000	0.000	0.000
478	A	510	LEU	0	0.016	0.004	48.205	0.000	0.000	0.000	0.000	0.000	0.000
479	A	511	TYR	0	-0.065	-0.044	48.658	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	512	SER	0	-0.051	-0.020	45.187	0.000	0.000	0.000	0.000	0.000	0.000
481	A	513	ILE	0	-0.017	0.015	43.866	0.000	0.000	0.000	0.000	0.000	0.000
482	A	514	SER	0	0.055	0.031	39.790	0.000	0.000	0.000	0.000	0.000	0.000
483	A	515	ASN	0	0.011	-0.032	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	516	ASP	-1	-0.893	-0.948	37.426	-0.017	-0.017	0.000	0.000	0.000	0.000
485	A	517	GLU	-1	-0.789	-0.858	39.350	-0.011	-0.011	0.000	0.000	0.000	0.000
486	A	518	LEU	0	-0.012	-0.011	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	519	ALA	0	0.003	0.009	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	520	SER	0	0.011	0.006	38.343	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	521	ILE	0	-0.042	-0.021	40.226	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	522	ILE	0	0.016	-0.007	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	523	SER	0	-0.031	-0.014	41.034	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	524	ARG	1	0.947	0.990	38.974	0.019	0.019	0.000	0.000	0.000	0.000
493	A	525	TRP	0	0.002	0.010	41.845	0.000	0.000	0.000	0.000	0.000	0.000
494	A	526	ARG	1	0.736	0.842	45.513	0.026	0.026	0.000	0.000	0.000	0.000
495	A	527	GLY	0	-0.001	0.003	42.878	0.000	0.000	0.000	0.000	0.000	0.000
496	A	528	SER	0	-0.008	-0.029	41.747	0.000	0.000	0.000	0.000	0.000	0.000
497	A	529	ASP	-1	-0.847	-0.893	43.973	-0.028	-0.028	0.000	0.000	0.000	0.000
498	A	530	GLY	0	0.029	0.018	44.877	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	531	ASP	-1	-0.816	-0.898	45.721	-0.033	-0.033	0.000	0.000	0.000	0.000
500	A	532	PRO	0	-0.007	-0.004	47.987	0.000	0.000	0.000	0.000	0.000	0.000
501	A	533	ARG	1	0.904	0.940	50.096	0.026	0.026	0.000	0.000	0.000	0.000
502	A	534	THR	0	-0.008	-0.026	47.269	0.001	0.001	0.000	0.000	0.000	0.000
503	A	535	TRP	0	0.010	0.001	43.378	0.000	0.000	0.000	0.000	0.000	0.000
504	A	536	TYR	0	-0.089	-0.047	49.505	0.001	0.001	0.000	0.000	0.000	0.000
505	A	537	ALA	0	0.007	0.001	52.576	0.001	0.001	0.000	0.000	0.000	0.000
506	A	538	TYR	0	0.023	0.013	46.499	0.000	0.000	0.000	0.000	0.000	0.000
507	A	539	ARG	1	0.950	0.982	51.237	0.023	0.023	0.000	0.000	0.000	0.000
508	A	540	ASN	0	-0.038	-0.033	52.412	0.001	0.001	0.000	0.000	0.000	0.000
509	A	541	GLU	-1	-0.880	-0.934	53.618	-0.025	-0.025	0.000	0.000	0.000	0.000
510	A	542	ILE	0	-0.060	-0.030	49.236	0.000	0.000	0.000	0.000	0.000	0.000
511	A	543	TYR	0	-0.071	-0.028	53.779	0.001	0.001	0.000	0.000	0.000	0.000
512	A	544	LEU	0	-0.039	-0.008	56.792	0.001	0.001	0.000	0.000	0.000	0.000
513	A	545	GLU	-1	-1.013	-0.991	56.212	-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:33:SER)