FMO DATABASE

FMODB ID: Q83GY

Calculation Name: 2D4Y-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J5

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	435
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6718236.472052
FMO2-HF: Nuclear repulsion	6556760.723184
FMO2-HF: Total energy	-161475.748868
FMO2-MP2: Total energy	-161952.377112

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:66:ACE )

Summations of interaction energy for fragment #1(A:66: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.
1.158	2.587	0.035	-0.631	-0.834	-0.001

Interaction energy analysis for fragmet #1(A:66:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.028

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	68	ALA	0	0.059	0.032	3.839	0.947	1.969	-0.005	-0.495	-0.522	-0.001
4	A	69	PHE	0	-0.022	-0.017	3.898	-0.012	0.146	0.001	-0.028	-0.132	0.000
5	A	70	ILE	0	0.013	0.041	3.255	-0.022	0.227	0.039	-0.108	-0.180	0.000
6	A	71	THR	0	0.078	0.047	6.423	0.391	0.391	0.000	0.000	0.000	0.000
7	A	72	ASN	0	-0.033	-0.010	8.625	0.169	0.169	0.000	0.000	0.000	0.000
8	A	73	GLN	0	0.036	0.008	8.901	0.053	0.053	0.000	0.000	0.000	0.000
9	A	74	LEU	0	-0.051	-0.011	10.545	0.067	0.067	0.000	0.000	0.000	0.000
10	A	75	ARG	1	0.884	0.937	12.548	0.354	0.354	0.000	0.000	0.000	0.000
11	A	76	GLY	0	0.016	0.011	13.949	0.038	0.038	0.000	0.000	0.000	0.000
12	A	77	ALA	0	0.043	0.017	14.906	0.022	0.022	0.000	0.000	0.000	0.000
13	A	78	GLN	0	-0.020	-0.025	16.515	0.016	0.016	0.000	0.000	0.000	0.000
14	A	79	ASN	0	-0.014	0.003	18.503	0.028	0.028	0.000	0.000	0.000	0.000
15	A	80	GLN	0	0.027	0.005	18.179	0.005	0.005	0.000	0.000	0.000	0.000
16	A	81	SER	0	-0.025	-0.033	20.636	0.015	0.015	0.000	0.000	0.000	0.000
17	A	82	SER	0	0.009	0.009	22.446	0.007	0.007	0.000	0.000	0.000	0.000
18	A	83	GLY	0	0.012	0.027	24.420	0.008	0.008	0.000	0.000	0.000	0.000
19	A	84	LEU	0	-0.044	-0.037	23.907	0.006	0.006	0.000	0.000	0.000	0.000
20	A	85	THR	0	0.004	-0.001	25.581	0.005	0.005	0.000	0.000	0.000	0.000
21	A	86	THR	0	0.002	0.007	28.199	0.003	0.003	0.000	0.000	0.000	0.000
22	A	87	ARG	1	0.825	0.875	30.196	0.030	0.030	0.000	0.000	0.000	0.000
23	A	88	TYR	0	-0.022	-0.005	30.853	0.003	0.003	0.000	0.000	0.000	0.000
24	A	89	GLU	-1	-0.928	-0.969	31.700	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	90	GLN	0	-0.035	-0.015	34.164	0.005	0.005	0.000	0.000	0.000	0.000
26	A	91	MET	0	0.028	0.012	35.579	0.003	0.003	0.000	0.000	0.000	0.000
27	A	92	SER	0	-0.041	-0.010	36.364	0.002	0.002	0.000	0.000	0.000	0.000
28	A	93	LYS	1	0.929	0.967	38.296	0.044	0.044	0.000	0.000	0.000	0.000
29	A	94	ILE	0	-0.008	0.010	40.606	0.002	0.002	0.000	0.000	0.000	0.000
30	A	95	ASP	-1	-0.872	-0.957	40.369	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	96	ASN	0	-0.026	-0.019	40.786	0.002	0.002	0.000	0.000	0.000	0.000
32	A	97	LEU	0	-0.062	-0.011	44.038	0.001	0.001	0.000	0.000	0.000	0.000
33	A	98	LEU	0	-0.007	-0.016	45.551	0.002	0.002	0.000	0.000	0.000	0.000
34	A	99	ALA	0	-0.037	0.001	45.179	0.001	0.001	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.857	-0.921	47.259	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	101	LYS	1	0.976	0.956	49.943	0.019	0.019	0.000	0.000	0.000	0.000
37	A	102	SER	0	-0.140	-0.050	53.064	0.001	0.001	0.000	0.000	0.000	0.000
38	A	103	SER	0	0.056	0.013	53.054	0.000	0.000	0.000	0.000	0.000	0.000
39	A	104	SER	0	0.001	0.025	52.885	0.001	0.001	0.000	0.000	0.000	0.000
40	A	105	LEU	0	0.076	0.030	53.377	0.001	0.001	0.000	0.000	0.000	0.000
41	A	106	SER	0	0.007	0.009	54.755	0.001	0.001	0.000	0.000	0.000	0.000
42	A	107	GLY	0	-0.009	0.003	56.501	0.001	0.001	0.000	0.000	0.000	0.000
43	A	108	SER	0	-0.007	-0.007	58.286	0.001	0.001	0.000	0.000	0.000	0.000
44	A	109	LEU	0	0.018	0.006	57.418	0.001	0.001	0.000	0.000	0.000	0.000
45	A	110	GLN	0	0.044	0.058	60.496	0.000	0.000	0.000	0.000	0.000	0.000
46	A	111	SER	0	0.029	-0.001	62.358	0.000	0.000	0.000	0.000	0.000	0.000
47	A	112	PHE	0	-0.036	-0.006	63.865	0.000	0.000	0.000	0.000	0.000	0.000
48	A	113	PHE	0	0.032	-0.003	63.054	0.000	0.000	0.000	0.000	0.000	0.000
49	A	114	THR	0	-0.050	-0.037	65.597	0.001	0.001	0.000	0.000	0.000	0.000
50	A	115	SER	0	-0.072	-0.035	68.116	0.000	0.000	0.000	0.000	0.000	0.000
51	A	116	LEU	0	0.059	0.027	69.275	0.000	0.000	0.000	0.000	0.000	0.000
52	A	117	GLN	0	0.039	0.006	69.871	0.000	0.000	0.000	0.000	0.000	0.000
53	A	118	THR	0	-0.078	-0.049	72.194	0.000	0.000	0.000	0.000	0.000	0.000
54	A	119	LEU	0	-0.009	-0.006	73.981	0.000	0.000	0.000	0.000	0.000	0.000
55	A	120	VAL	0	-0.022	-0.025	73.439	0.000	0.000	0.000	0.000	0.000	0.000
56	A	121	SER	0	-0.051	-0.001	76.506	0.000	0.000	0.000	0.000	0.000	0.000
57	A	122	ASN	0	0.021	0.001	78.706	0.000	0.000	0.000	0.000	0.000	0.000
58	A	123	ALA	0	0.033	0.038	79.466	0.000	0.000	0.000	0.000	0.000	0.000
59	A	124	GLU	-1	-0.940	-0.939	80.496	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.897	-0.950	80.193	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	126	PRO	0	0.068	0.029	79.910	0.000	0.000	0.000	0.000	0.000	0.000
62	A	127	ALA	0	-0.013	0.010	78.887	0.000	0.000	0.000	0.000	0.000	0.000
63	A	128	ALA	0	-0.008	-0.003	76.150	0.000	0.000	0.000	0.000	0.000	0.000
64	A	129	ARG	1	0.786	0.896	75.127	0.006	0.006	0.000	0.000	0.000	0.000
65	A	130	GLN	0	0.047	0.009	74.186	0.000	0.000	0.000	0.000	0.000	0.000
66	A	131	ALA	0	-0.028	-0.018	72.302	0.000	0.000	0.000	0.000	0.000	0.000
67	A	132	LEU	0	-0.042	-0.011	69.722	0.000	0.000	0.000	0.000	0.000	0.000
68	A	133	ILE	0	0.024	0.025	69.723	0.000	0.000	0.000	0.000	0.000	0.000
69	A	134	GLY	0	0.051	0.040	69.255	0.000	0.000	0.000	0.000	0.000	0.000
70	A	135	LYS	1	0.867	0.925	65.863	0.010	0.010	0.000	0.000	0.000	0.000
71	A	136	ALA	0	0.001	0.007	65.047	0.000	0.000	0.000	0.000	0.000	0.000
72	A	137	GLU	-1	-0.914	-0.972	64.836	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	138	GLY	0	-0.033	-0.011	62.950	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	139	LEU	0	0.003	0.007	59.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	140	VAL	0	0.004	0.001	59.668	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	141	ASN	0	0.011	-0.006	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	142	GLN	0	-0.008	0.009	54.559	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	143	PHE	0	0.023	-0.018	55.164	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	144	LYS	1	0.906	0.956	54.499	0.013	0.013	0.000	0.000	0.000	0.000
80	A	145	THR	0	-0.021	0.007	53.170	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.016	-0.014	49.830	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.864	-0.941	49.803	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	148	GLN	0	-0.016	-0.002	49.976	0.001	0.001	0.000	0.000	0.000	0.000
84	A	149	TYR	0	0.045	0.036	43.916	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	150	LEU	0	-0.002	-0.011	44.929	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	151	ARG	1	0.817	0.896	45.508	0.016	0.016	0.000	0.000	0.000	0.000
87	A	152	ASP	-1	-0.884	-0.939	46.660	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	153	GLN	0	-0.045	-0.042	39.332	0.000	0.000	0.000	0.000	0.000	0.000
89	A	154	ASP	-1	-0.898	-0.956	41.663	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	155	LYS	1	0.942	0.981	42.435	0.026	0.026	0.000	0.000	0.000	0.000
91	A	156	GLN	0	-0.036	-0.031	40.366	0.000	0.000	0.000	0.000	0.000	0.000
92	A	157	VAL	0	0.028	0.021	37.179	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	158	ASN	0	0.046	0.013	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	159	ILE	0	-0.025	-0.006	39.637	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	160	ALA	0	0.002	-0.003	35.121	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	161	ILE	0	-0.010	0.010	34.759	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.038	0.015	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	163	SER	0	-0.039	-0.025	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	164	SER	0	0.000	-0.010	31.046	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	165	VAL	0	-0.014	0.004	31.258	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	166	ALA	0	-0.012	-0.003	32.659	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	167	GLN	0	0.004	0.000	28.794	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	168	ILE	0	0.036	0.010	27.594	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	169	ASN	0	0.004	0.009	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	170	ASN	0	-0.018	-0.021	30.692	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	171	TYR	0	0.043	0.016	25.459	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	172	ALA	0	0.010	0.011	26.348	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	173	LYS	1	0.926	0.955	27.390	0.051	0.051	0.000	0.000	0.000	0.000
109	A	174	GLN	0	-0.033	-0.010	26.759	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	175	ILE	0	0.013	0.001	22.004	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	176	ALA	0	-0.005	0.020	24.183	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	177	ASN	0	0.023	-0.002	26.518	0.005	0.005	0.000	0.000	0.000	0.000
113	A	178	LEU	0	0.012	0.011	22.621	0.000	0.000	0.000	0.000	0.000	0.000
114	A	179	ASN	0	-0.015	-0.017	21.415	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	180	ASP	-1	-0.814	-0.876	23.596	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	181	GLN	0	-0.046	-0.032	25.756	0.004	0.004	0.000	0.000	0.000	0.000
117	A	182	ILE	0	0.005	-0.006	19.745	0.001	0.001	0.000	0.000	0.000	0.000
118	A	183	SER	0	-0.020	-0.009	23.119	0.004	0.004	0.000	0.000	0.000	0.000
119	A	184	ARG	1	0.820	0.917	24.248	0.061	0.061	0.000	0.000	0.000	0.000
120	A	185	MET	0	-0.032	-0.008	23.574	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	186	THR	0	-0.071	-0.011	20.538	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	187	NME	0	-0.027	-0.013	22.979	0.010	0.010	0.000	0.000	0.000	0.000
123	A	194	ACE	0	0.003	-0.015	20.717	0.005	0.005	0.000	0.000	0.000	0.000
124	A	195	ASN	0	-0.003	-0.022	16.771	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	196	ASP	-1	-0.863	-0.918	17.974	-0.208	-0.208	0.000	0.000	0.000	0.000
126	A	197	LEU	0	0.007	0.012	20.615	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	198	LEU	0	-0.019	-0.018	15.201	0.010	0.010	0.000	0.000	0.000	0.000
128	A	199	ASP	-1	-0.840	-0.906	15.847	-0.396	-0.396	0.000	0.000	0.000	0.000
129	A	200	GLN	0	-0.011	-0.029	17.703	0.005	0.005	0.000	0.000	0.000	0.000
130	A	201	ARG	1	0.902	0.954	16.553	0.183	0.183	0.000	0.000	0.000	0.000
131	A	202	ASP	-1	-0.798	-0.902	14.038	-0.349	-0.349	0.000	0.000	0.000	0.000
132	A	203	GLN	0	0.003	-0.004	16.975	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	204	LEU	0	-0.033	-0.018	19.144	0.019	0.019	0.000	0.000	0.000	0.000
134	A	205	VAL	0	0.018	0.006	17.179	0.016	0.016	0.000	0.000	0.000	0.000
135	A	206	SER	0	-0.022	-0.018	16.175	0.014	0.014	0.000	0.000	0.000	0.000
136	A	207	GLU	-1	-0.848	-0.887	18.590	-0.155	-0.155	0.000	0.000	0.000	0.000
137	A	208	LEU	0	0.006	0.016	22.262	0.015	0.015	0.000	0.000	0.000	0.000
138	A	209	ASN	0	0.011	0.003	17.994	0.029	0.029	0.000	0.000	0.000	0.000
139	A	210	LYS	1	0.811	0.891	20.198	0.187	0.187	0.000	0.000	0.000	0.000
140	A	211	ILE	0	-0.040	-0.003	22.543	0.012	0.012	0.000	0.000	0.000	0.000
141	A	212	VAL	0	0.005	-0.008	24.738	0.010	0.010	0.000	0.000	0.000	0.000
142	A	213	GLY	0	0.006	0.003	21.526	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	214	VAL	0	-0.062	-0.036	19.836	0.011	0.011	0.000	0.000	0.000	0.000
144	A	215	GLU	-1	-0.941	-0.970	17.699	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	216	VAL	0	-0.001	-0.014	14.944	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	217	SER	0	-0.020	0.002	16.035	0.023	0.023	0.000	0.000	0.000	0.000
147	A	218	VAL	0	-0.002	-0.010	14.250	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	219	GLN	0	-0.047	-0.029	17.187	0.027	0.027	0.000	0.000	0.000	0.000
149	A	220	ASP	-1	-0.914	-0.951	19.026	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.013	0.005	19.846	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	222	GLY	0	-0.024	-0.014	17.282	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	223	THR	0	-0.015	0.002	18.135	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	224	TYR	0	-0.053	-0.037	14.192	0.017	0.017	0.000	0.000	0.000	0.000
154	A	225	ASN	0	0.054	0.027	19.496	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	226	LEU	0	-0.025	-0.010	19.321	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	227	THR	0	-0.006	-0.012	21.337	0.003	0.003	0.000	0.000	0.000	0.000
157	A	228	MET	0	0.011	0.032	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	229	ALA	0	0.092	0.037	24.232	0.007	0.007	0.000	0.000	0.000	0.000
159	A	230	ASN	0	-0.062	-0.028	25.107	0.005	0.005	0.000	0.000	0.000	0.000
160	A	231	GLY	0	0.040	0.020	26.379	0.003	0.003	0.000	0.000	0.000	0.000
161	A	232	TYR	0	-0.031	-0.023	27.385	0.000	0.000	0.000	0.000	0.000	0.000
162	A	233	THR	0	-0.004	-0.012	25.227	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	234	LEU	0	0.032	0.015	25.470	0.000	0.000	0.000	0.000	0.000	0.000
164	A	235	VAL	0	0.001	0.007	23.585	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	236	GLN	0	0.060	0.038	24.381	0.003	0.003	0.000	0.000	0.000	0.000
166	A	237	GLY	0	0.045	0.017	23.923	0.004	0.004	0.000	0.000	0.000	0.000
167	A	238	SER	0	-0.024	-0.032	24.904	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	239	THR	0	-0.054	-0.011	27.920	0.002	0.002	0.000	0.000	0.000	0.000
169	A	240	ALA	0	0.012	0.016	28.146	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	241	ARG	1	0.855	0.929	29.078	0.030	0.030	0.000	0.000	0.000	0.000
171	A	242	GLN	0	-0.052	-0.039	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	243	LEU	0	0.033	0.017	29.703	0.004	0.004	0.000	0.000	0.000	0.000
173	A	244	ALA	0	0.019	0.014	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	245	ALA	0	-0.001	0.010	37.001	0.001	0.001	0.000	0.000	0.000	0.000
175	A	246	VAL	0	-0.015	-0.013	38.447	0.001	0.001	0.000	0.000	0.000	0.000
176	A	247	PRO	0	0.008	-0.004	41.318	0.000	0.000	0.000	0.000	0.000	0.000
177	A	248	SER	0	-0.015	-0.019	41.846	0.001	0.001	0.000	0.000	0.000	0.000
178	A	249	SER	0	-0.019	-0.019	43.035	0.001	0.001	0.000	0.000	0.000	0.000
179	A	250	ALA	0	-0.042	-0.026	44.353	0.001	0.001	0.000	0.000	0.000	0.000
180	A	251	ASP	-1	-0.775	-0.861	45.035	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	252	PRO	0	0.065	0.048	45.737	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	253	THR	0	-0.129	-0.080	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	254	ARG	1	0.785	0.865	40.791	0.017	0.017	0.000	0.000	0.000	0.000
184	A	255	THR	0	-0.030	0.005	39.218	0.000	0.000	0.000	0.000	0.000	0.000
185	A	256	THR	0	0.022	0.004	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	257	VAL	0	0.005	-0.001	32.670	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	258	ALA	0	0.002	0.013	35.948	0.003	0.003	0.000	0.000	0.000	0.000
188	A	259	TYR	0	0.014	-0.009	32.946	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	260	VAL	0	-0.022	-0.018	34.778	0.002	0.002	0.000	0.000	0.000	0.000
190	A	261	ASP	-1	-0.862	-0.913	36.170	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	262	GLU	-1	-0.923	-0.972	37.806	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	263	ALA	0	-0.089	-0.035	40.227	0.000	0.000	0.000	0.000	0.000	0.000
193	A	264	ALA	0	-0.056	-0.040	41.825	0.000	0.000	0.000	0.000	0.000	0.000
194	A	265	GLY	0	0.014	0.024	42.014	0.000	0.000	0.000	0.000	0.000	0.000
195	A	266	ASN	0	-0.036	-0.033	39.553	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	267	ILE	0	0.024	0.022	37.338	0.002	0.002	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.829	-0.927	37.144	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	269	ILE	0	-0.050	-0.023	31.600	0.003	0.003	0.000	0.000	0.000	0.000
199	A	270	PRO	0	0.011	-0.006	34.219	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	271	GLU	-1	-0.764	-0.900	33.507	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	272	LYS	1	0.920	0.976	32.017	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	273	LEU	0	-0.050	-0.035	29.314	0.002	0.002	0.000	0.000	0.000	0.000
203	A	274	LEU	0	-0.005	-0.002	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	275	ASN	0	-0.019	-0.001	28.334	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	276	THR	0	-0.005	-0.003	23.280	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	277	GLY	0	0.055	0.035	24.083	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	278	SER	0	0.012	-0.004	24.897	0.008	0.008	0.000	0.000	0.000	0.000
208	A	279	LEU	0	0.002	0.006	27.846	0.006	0.006	0.000	0.000	0.000	0.000
209	A	280	GLY	0	0.063	0.028	28.223	0.006	0.006	0.000	0.000	0.000	0.000
210	A	281	GLY	0	-0.022	-0.014	28.844	0.005	0.005	0.000	0.000	0.000	0.000
211	A	282	LEU	0	-0.057	-0.035	30.243	0.004	0.004	0.000	0.000	0.000	0.000
212	A	283	LEU	0	-0.021	-0.006	31.904	0.003	0.003	0.000	0.000	0.000	0.000
213	A	284	THR	0	0.007	0.006	30.921	0.005	0.005	0.000	0.000	0.000	0.000
214	A	285	PHE	0	-0.014	-0.002	33.691	0.002	0.002	0.000	0.000	0.000	0.000
215	A	286	ARG	1	0.841	0.936	35.665	0.027	0.027	0.000	0.000	0.000	0.000
216	A	287	SER	0	0.027	0.010	37.007	0.001	0.001	0.000	0.000	0.000	0.000
217	A	288	GLN	0	-0.007	0.006	35.235	0.002	0.002	0.000	0.000	0.000	0.000
218	A	289	ASP	-1	-0.780	-0.859	35.998	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	290	LEU	0	-0.006	0.013	39.353	0.001	0.001	0.000	0.000	0.000	0.000
220	A	291	ASP	-1	-0.763	-0.860	41.544	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	292	GLN	0	-0.016	-0.004	42.417	0.001	0.001	0.000	0.000	0.000	0.000
222	A	293	THR	0	-0.008	-0.025	42.690	0.001	0.001	0.000	0.000	0.000	0.000
223	A	294	ARG	1	0.949	0.976	45.254	0.019	0.019	0.000	0.000	0.000	0.000
224	A	295	ASN	0	0.008	0.007	46.839	0.000	0.000	0.000	0.000	0.000	0.000
225	A	296	THR	0	-0.017	-0.021	46.919	0.001	0.001	0.000	0.000	0.000	0.000
226	A	297	LEU	0	-0.029	-0.006	49.412	0.001	0.001	0.000	0.000	0.000	0.000
227	A	298	GLY	0	0.042	0.017	51.348	0.000	0.000	0.000	0.000	0.000	0.000
228	A	299	GLN	0	-0.046	-0.037	52.444	0.000	0.000	0.000	0.000	0.000	0.000
229	A	300	LEU	0	-0.023	0.001	53.733	0.001	0.001	0.000	0.000	0.000	0.000
230	A	301	ALA	0	0.016	0.006	55.539	0.000	0.000	0.000	0.000	0.000	0.000
231	A	302	LEU	0	0.021	0.004	57.149	0.000	0.000	0.000	0.000	0.000	0.000
232	A	303	ALA	0	0.000	-0.003	58.161	0.000	0.000	0.000	0.000	0.000	0.000
233	A	304	PHE	0	-0.052	-0.024	59.652	0.000	0.000	0.000	0.000	0.000	0.000
234	A	305	ALA	0	0.007	0.000	61.423	0.000	0.000	0.000	0.000	0.000	0.000
235	A	306	ASP	-1	-0.844	-0.939	62.919	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	307	ALA	0	-0.042	-0.010	64.103	0.000	0.000	0.000	0.000	0.000	0.000
237	A	308	PHE	0	0.036	0.007	65.568	0.000	0.000	0.000	0.000	0.000	0.000
238	A	309	ASN	0	0.024	0.010	67.235	0.000	0.000	0.000	0.000	0.000	0.000
239	A	310	ALA	0	-0.025	-0.016	68.458	0.000	0.000	0.000	0.000	0.000	0.000
240	A	311	GLN	0	-0.053	-0.030	69.926	0.000	0.000	0.000	0.000	0.000	0.000
241	A	312	HIS	0	0.011	0.011	71.491	0.000	0.000	0.000	0.000	0.000	0.000
242	A	313	THR	0	-0.054	-0.017	72.860	0.000	0.000	0.000	0.000	0.000	0.000
243	A	314	LYS	1	0.851	0.922	72.086	0.004	0.004	0.000	0.000	0.000	0.000
244	A	315	GLY	0	0.029	0.022	77.034	0.000	0.000	0.000	0.000	0.000	0.000
245	A	316	TYR	0	-0.066	-0.042	78.626	0.000	0.000	0.000	0.000	0.000	0.000
246	A	317	ASP	-1	-0.821	-0.910	79.990	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	318	ALA	0	-0.009	0.002	81.277	0.000	0.000	0.000	0.000	0.000	0.000
248	A	319	ASP	-1	-0.965	-0.976	83.735	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	320	GLY	0	-0.078	-0.042	84.956	0.000	0.000	0.000	0.000	0.000	0.000
250	A	321	ASN	0	0.005	0.010	83.326	0.000	0.000	0.000	0.000	0.000	0.000
251	A	322	LYS	1	0.916	0.969	79.170	0.004	0.004	0.000	0.000	0.000	0.000
252	A	323	GLY	0	0.047	0.034	77.320	0.000	0.000	0.000	0.000	0.000	0.000
253	A	324	LYS	1	0.949	0.966	75.181	0.006	0.006	0.000	0.000	0.000	0.000
254	A	325	ASP	-1	-0.888	-0.945	70.036	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	326	PHE	0	0.057	0.013	68.904	0.000	0.000	0.000	0.000	0.000	0.000
256	A	327	PHE	0	-0.019	-0.022	64.935	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	328	SER	0	-0.020	0.009	65.090	0.001	0.001	0.000	0.000	0.000	0.000
258	A	329	ILE	0	-0.012	-0.006	58.999	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	330	GLY	0	0.027	0.020	59.098	0.000	0.000	0.000	0.000	0.000	0.000
260	A	331	SER	0	-0.057	-0.043	59.750	0.001	0.001	0.000	0.000	0.000	0.000
261	A	332	PRO	0	-0.018	-0.010	56.472	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	333	VAL	0	-0.004	0.017	53.228	0.000	0.000	0.000	0.000	0.000	0.000
263	A	334	VAL	0	-0.026	-0.025	53.741	0.000	0.000	0.000	0.000	0.000	0.000
264	A	335	TYR	0	0.003	0.009	50.461	0.000	0.000	0.000	0.000	0.000	0.000
265	A	336	SER	0	0.023	-0.003	51.735	0.001	0.001	0.000	0.000	0.000	0.000
266	A	337	ASN	0	-0.001	0.003	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	338	SER	0	-0.037	-0.023	47.269	0.001	0.001	0.000	0.000	0.000	0.000
268	A	339	ASN	0	0.001	-0.013	44.335	0.000	0.000	0.000	0.000	0.000	0.000
269	A	340	ASN	0	0.001	0.020	48.740	0.001	0.001	0.000	0.000	0.000	0.000
270	A	341	ALA	0	-0.019	0.007	52.038	0.000	0.000	0.000	0.000	0.000	0.000
271	A	342	ASP	-1	-0.787	-0.862	54.695	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	343	LYS	1	0.879	0.931	51.233	0.008	0.008	0.000	0.000	0.000	0.000
273	A	344	THR	0	-0.077	-0.070	56.300	0.000	0.000	0.000	0.000	0.000	0.000
274	A	345	VAL	0	0.011	0.030	57.713	0.000	0.000	0.000	0.000	0.000	0.000
275	A	346	SER	0	-0.017	-0.012	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	347	LEU	0	-0.021	0.000	55.398	0.001	0.001	0.000	0.000	0.000	0.000
277	A	348	THR	0	-0.018	-0.009	58.599	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	349	ALA	0	0.032	0.016	58.037	0.001	0.001	0.000	0.000	0.000	0.000
279	A	350	LYS	1	0.949	0.978	60.008	0.004	0.004	0.000	0.000	0.000	0.000
280	A	351	VAL	0	0.068	0.029	59.487	0.001	0.001	0.000	0.000	0.000	0.000
281	A	352	VAL	0	-0.106	-0.062	62.059	0.000	0.000	0.000	0.000	0.000	0.000
282	A	353	ASP	-1	-0.838	-0.915	62.571	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	354	SER	0	0.030	0.013	60.630	0.000	0.000	0.000	0.000	0.000	0.000
284	A	355	THR	0	-0.054	-0.019	59.387	0.000	0.000	0.000	0.000	0.000	0.000
285	A	356	LYS	1	0.911	0.944	57.976	0.001	0.001	0.000	0.000	0.000	0.000
286	A	357	VAL	0	-0.009	0.017	55.287	0.000	0.000	0.000	0.000	0.000	0.000
287	A	358	GLN	0	0.007	0.001	50.941	0.000	0.000	0.000	0.000	0.000	0.000
288	A	359	ALA	0	-0.016	0.010	48.913	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	360	THR	0	-0.013	-0.031	47.284	0.000	0.000	0.000	0.000	0.000	0.000
290	A	361	ASP	-1	-0.866	-0.921	46.738	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	362	TYR	0	-0.053	-0.090	48.052	0.001	0.001	0.000	0.000	0.000	0.000
292	A	363	LYS	1	0.940	0.981	44.164	0.002	0.002	0.000	0.000	0.000	0.000
293	A	364	ILE	0	-0.015	-0.008	47.969	0.001	0.001	0.000	0.000	0.000	0.000
294	A	365	VAL	0	-0.016	-0.032	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	366	PHE	0	-0.013	0.022	51.030	0.001	0.001	0.000	0.000	0.000	0.000
296	A	367	ASP	-1	-0.785	-0.887	52.135	0.005	0.005	0.000	0.000	0.000	0.000
297	A	368	GLY	0	-0.028	-0.040	53.312	0.001	0.001	0.000	0.000	0.000	0.000
298	A	369	THR	0	-0.050	-0.010	56.559	0.000	0.000	0.000	0.000	0.000	0.000
299	A	370	ASP	-1	-0.917	-0.972	55.887	0.004	0.004	0.000	0.000	0.000	0.000
300	A	371	TRP	0	-0.006	-0.014	54.703	0.000	0.000	0.000	0.000	0.000	0.000
301	A	372	GLN	0	0.009	0.018	50.100	0.000	0.000	0.000	0.000	0.000	0.000
302	A	373	VAL	0	0.015	0.020	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	374	THR	0	-0.033	-0.021	43.949	0.001	0.001	0.000	0.000	0.000	0.000
304	A	375	ARG	1	0.829	0.895	46.888	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	376	THR	0	-0.025	-0.025	43.232	0.001	0.001	0.000	0.000	0.000	0.000
306	A	377	ALA	0	0.016	0.017	42.365	0.000	0.000	0.000	0.000	0.000	0.000
307	A	378	ASP	-1	-0.819	-0.888	42.373	0.000	0.000	0.000	0.000	0.000	0.000
308	A	379	ASN	0	-0.069	-0.033	39.120	0.001	0.001	0.000	0.000	0.000	0.000
309	A	380	THR	0	-0.056	-0.036	42.780	0.002	0.002	0.000	0.000	0.000	0.000
310	A	381	THR	0	-0.018	-0.020	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	382	PHE	0	-0.051	-0.025	47.995	0.001	0.001	0.000	0.000	0.000	0.000
312	A	383	THR	0	0.005	-0.010	51.544	0.000	0.000	0.000	0.000	0.000	0.000
313	A	384	ALA	0	-0.035	-0.016	54.282	0.000	0.000	0.000	0.000	0.000	0.000
314	A	385	THR	0	0.032	0.025	56.748	0.000	0.000	0.000	0.000	0.000	0.000
315	A	386	LYS	1	0.916	0.953	60.342	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	387	ASP	-1	-0.767	-0.881	63.045	0.000	0.000	0.000	0.000	0.000	0.000
317	A	388	ALA	0	0.012	0.000	66.241	0.000	0.000	0.000	0.000	0.000	0.000
318	A	389	ASP	-1	-0.966	-0.971	68.442	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	390	GLY	0	-0.071	-0.037	65.629	0.000	0.000	0.000	0.000	0.000	0.000
320	A	391	LYS	1	0.842	0.914	63.360	0.002	0.002	0.000	0.000	0.000	0.000
321	A	392	LEU	0	0.003	0.006	56.791	0.000	0.000	0.000	0.000	0.000	0.000
322	A	393	GLU	-1	-0.888	-0.945	60.229	0.000	0.000	0.000	0.000	0.000	0.000
323	A	394	ILE	0	-0.013	-0.014	54.078	0.001	0.001	0.000	0.000	0.000	0.000
324	A	395	ASP	-1	-0.730	-0.773	53.038	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	396	GLY	0	0.041	0.015	56.703	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	397	LEU	0	-0.026	-0.012	55.659	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	398	LYS	1	0.866	0.942	60.111	0.002	0.002	0.000	0.000	0.000	0.000
328	A	399	VAL	0	0.007	-0.014	57.065	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	400	THR	0	-0.030	-0.015	60.433	0.001	0.001	0.000	0.000	0.000	0.000
330	A	401	VAL	0	0.028	0.000	58.734	0.000	0.000	0.000	0.000	0.000	0.000
331	A	402	GLY	0	-0.002	0.018	61.324	0.000	0.000	0.000	0.000	0.000	0.000
332	A	403	THR	0	-0.046	-0.039	63.846	0.001	0.001	0.000	0.000	0.000	0.000
333	A	404	GLY	0	0.073	0.025	61.932	0.000	0.000	0.000	0.000	0.000	0.000
334	A	405	ALA	0	-0.045	-0.002	57.724	0.000	0.000	0.000	0.000	0.000	0.000
335	A	406	GLN	0	0.048	0.023	55.640	0.000	0.000	0.000	0.000	0.000	0.000
336	A	407	LYS	1	0.892	0.939	50.913	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	408	ASN	0	-0.089	-0.058	49.119	0.000	0.000	0.000	0.000	0.000	0.000
338	A	409	ASP	-1	-0.784	-0.860	49.928	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	410	SER	0	-0.046	-0.057	48.098	0.001	0.001	0.000	0.000	0.000	0.000
340	A	411	PHE	0	-0.024	-0.013	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	412	LEU	0	-0.017	-0.006	46.518	0.001	0.001	0.000	0.000	0.000	0.000
342	A	413	LEU	0	-0.017	0.000	49.897	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	414	LYS	1	0.902	0.939	47.376	0.014	0.014	0.000	0.000	0.000	0.000
344	A	415	PRO	0	-0.012	-0.003	51.482	0.000	0.000	0.000	0.000	0.000	0.000
345	A	416	VAL	0	0.065	0.016	51.725	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	SER	0	0.009	0.023	50.128	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	418	ASN	0	0.035	0.006	51.892	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	419	ALA	0	0.005	0.024	55.110	0.000	0.000	0.000	0.000	0.000	0.000
349	A	420	ILE	0	0.045	0.008	53.451	0.000	0.000	0.000	0.000	0.000	0.000
350	A	421	VAL	0	-0.036	-0.003	55.312	0.000	0.000	0.000	0.000	0.000	0.000
351	A	422	ASP	-1	-0.907	-0.952	57.198	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	423	MET	0	-0.072	-0.006	59.962	0.000	0.000	0.000	0.000	0.000	0.000
353	A	424	ASN	0	-0.048	-0.054	61.696	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	425	VAL	0	0.031	0.025	64.884	0.000	0.000	0.000	0.000	0.000	0.000
355	A	426	LYS	1	0.870	0.931	67.859	0.007	0.007	0.000	0.000	0.000	0.000
356	A	427	VAL	0	0.002	0.020	70.872	0.000	0.000	0.000	0.000	0.000	0.000
357	A	428	THR	0	-0.008	-0.007	72.619	0.000	0.000	0.000	0.000	0.000	0.000
358	A	429	ASN	0	0.043	0.022	74.397	0.000	0.000	0.000	0.000	0.000	0.000
359	A	430	GLU	-1	-0.831	-0.936	77.060	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	431	ALA	0	0.071	0.032	78.044	0.000	0.000	0.000	0.000	0.000	0.000
361	A	432	GLU	-1	-0.945	-0.996	77.916	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	433	ILE	0	-0.069	-0.026	74.004	0.000	0.000	0.000	0.000	0.000	0.000
363	A	434	ALA	0	0.016	-0.002	76.330	0.000	0.000	0.000	0.000	0.000	0.000
364	A	435	MET	0	-0.038	0.003	75.660	0.000	0.000	0.000	0.000	0.000	0.000
365	A	436	ALA	0	0.018	0.036	78.350	0.000	0.000	0.000	0.000	0.000	0.000
366	A	437	SER	0	-0.036	-0.040	80.483	0.000	0.000	0.000	0.000	0.000	0.000
367	A	438	GLU	-1	-0.980	-0.983	81.382	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	439	SER	0	-0.037	-0.027	84.910	0.000	0.000	0.000	0.000	0.000	0.000
369	A	440	LYS	1	0.970	0.980	86.515	0.005	0.005	0.000	0.000	0.000	0.000
370	A	441	LEU	0	-0.062	-0.023	88.273	0.000	0.000	0.000	0.000	0.000	0.000
371	A	442	NME	0	-0.030	0.000	90.122	0.000	0.000	0.000	0.000	0.000	0.000
372	A	449	ACE	0	0.032	-0.057	82.949	0.000	0.000	0.000	0.000	0.000	0.000
373	A	450	SER	0	-0.047	0.002	83.441	0.000	0.000	0.000	0.000	0.000	0.000
374	A	451	ASP	-1	-0.803	-0.915	82.736	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	452	ASN	0	-0.018	-0.030	78.888	0.000	0.000	0.000	0.000	0.000	0.000
376	A	453	ARG	1	0.985	0.988	78.019	0.003	0.003	0.000	0.000	0.000	0.000
377	A	454	ASN	0	-0.024	-0.003	75.049	0.000	0.000	0.000	0.000	0.000	0.000
378	A	455	GLY	0	0.062	0.009	74.607	0.000	0.000	0.000	0.000	0.000	0.000
379	A	456	GLN	0	-0.082	-0.048	72.444	0.000	0.000	0.000	0.000	0.000	0.000
380	A	457	ALA	0	0.018	0.017	72.457	0.000	0.000	0.000	0.000	0.000	0.000
381	A	458	LEU	0	-0.052	-0.025	70.205	0.000	0.000	0.000	0.000	0.000	0.000
382	A	459	LEU	0	-0.008	-0.004	68.026	0.000	0.000	0.000	0.000	0.000	0.000
383	A	460	ASP	-1	-0.844	-0.915	67.929	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	461	LEU	0	-0.080	-0.033	65.492	0.000	0.000	0.000	0.000	0.000	0.000
385	A	462	GLN	0	-0.068	-0.033	62.851	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	463	ASN	0	-0.041	-0.023	62.426	0.000	0.000	0.000	0.000	0.000	0.000
387	A	464	SER	0	-0.005	0.018	63.465	0.001	0.001	0.000	0.000	0.000	0.000
388	A	465	ASN	0	-0.008	-0.009	59.224	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	466	VAL	0	0.013	-0.002	60.387	0.000	0.000	0.000	0.000	0.000	0.000
390	A	467	VAL	0	0.014	0.008	54.627	0.000	0.000	0.000	0.000	0.000	0.000
391	A	468	GLY	0	-0.020	-0.017	54.913	0.000	0.000	0.000	0.000	0.000	0.000
392	A	469	GLY	0	-0.006	0.011	55.951	0.001	0.001	0.000	0.000	0.000	0.000
393	A	470	ASN	0	-0.046	-0.040	52.897	0.000	0.000	0.000	0.000	0.000	0.000
394	A	471	LYS	1	0.965	0.995	50.462	0.006	0.006	0.000	0.000	0.000	0.000
395	A	472	THR	0	0.079	0.059	56.377	0.000	0.000	0.000	0.000	0.000	0.000
396	A	473	PHE	0	0.031	0.000	56.711	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	474	ASN	0	0.012	0.001	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	475	ASP	-1	-0.827	-0.908	54.262	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	476	ALA	0	-0.052	-0.009	52.361	0.000	0.000	0.000	0.000	0.000	0.000
400	A	477	TYR	0	0.029	0.006	50.730	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	478	ALA	0	0.010	0.008	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	479	THR	0	-0.013	-0.034	47.404	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	480	LEU	0	0.008	0.027	45.674	0.000	0.000	0.000	0.000	0.000	0.000
404	A	481	VAL	0	0.005	-0.001	45.481	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	482	SER	0	-0.027	-0.011	44.823	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	483	ASP	-1	-0.927	-0.967	42.525	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	484	VAL	0	-0.048	-0.031	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	485	GLY	0	0.063	0.039	39.996	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	486	ASN	0	-0.023	-0.024	39.108	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	487	LYS	1	0.841	0.925	35.796	0.017	0.017	0.000	0.000	0.000	0.000
411	A	488	THR	0	0.031	0.007	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	489	SER	0	-0.023	-0.014	34.796	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	490	THR	0	0.028	0.011	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	491	LEU	0	-0.015	-0.012	30.292	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	492	LYS	1	0.990	1.011	29.960	0.041	0.041	0.000	0.000	0.000	0.000
416	A	493	THR	0	-0.016	0.018	28.708	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	494	SER	0	0.022	0.005	26.376	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	495	SER	0	-0.035	-0.008	25.169	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	496	THR	0	-0.017	-0.024	25.208	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	497	THR	0	-0.023	-0.017	22.227	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	498	GLN	0	0.002	0.001	18.796	-0.024	-0.024	0.000	0.000	0.000	0.000
422	A	499	ALA	0	0.033	0.013	20.211	-0.019	-0.019	0.000	0.000	0.000	0.000
423	A	500	ASN	0	-0.054	-0.036	20.844	-0.025	-0.025	0.000	0.000	0.000	0.000
424	A	501	VAL	0	0.036	0.031	15.788	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	502	VAL	0	0.012	0.010	15.971	-0.037	-0.037	0.000	0.000	0.000	0.000
426	A	503	LYS	1	0.947	0.974	16.121	0.094	0.094	0.000	0.000	0.000	0.000
427	A	504	GLN	0	-0.086	-0.048	15.798	-0.016	-0.016	0.000	0.000	0.000	0.000
428	A	505	LEU	0	0.026	0.010	10.751	-0.033	-0.033	0.000	0.000	0.000	0.000
429	A	506	TYR	0	0.038	0.024	11.532	-0.104	-0.104	0.000	0.000	0.000	0.000
430	A	507	LYS	1	0.940	0.971	13.207	0.170	0.170	0.000	0.000	0.000	0.000
431	A	508	GLN	0	-0.033	-0.033	9.710	-0.051	-0.051	0.000	0.000	0.000	0.000
432	A	509	GLN	0	0.020	0.021	8.700	-0.189	-0.189	0.000	0.000	0.000	0.000
433	A	510	GLN	0	-0.070	-0.034	9.707	-0.057	-0.057	0.000	0.000	0.000	0.000
434	A	511	SER	0	-0.051	-0.020	10.381	0.041	0.041	0.000	0.000	0.000	0.000
435	A	512	NME	0	0.016	0.029	7.141	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ACE )