FMO DATABASE

FMODB ID: K37G3

Calculation Name: 3O44-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O44

Chain ID: A

ChEMBL ID:

UniProt ID: P09545

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	579
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10850697.878032
FMO2-HF: Nuclear repulsion	10625519.581355
FMO2-HF: Total energy	-225178.296677
FMO2-MP2: Total energy	-225842.940483

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:135:ACE )

Summations of interaction energy for fragment #1(A:135: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.
0.691	2.574	0.006	-0.851	-1.038	-0.002

Interaction energy analysis for fragmet #1(A:135:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.002

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	137	ASN	0	0.045	0.035	3.812	0.213	1.826	-0.004	-0.740	-0.868	-0.002
4	A	138	THR	0	-0.003	0.001	3.413	-0.314	-0.044	0.010	-0.111	-0.170	0.000
5	A	139	LEU	0	-0.004	0.013	5.648	-0.359	-0.359	0.000	0.000	0.000	0.000
6	A	140	PRO	0	-0.039	0.005	7.242	0.041	0.041	0.000	0.000	0.000	0.000
7	A	141	HIS	1	0.852	0.891	8.114	0.184	0.184	0.000	0.000	0.000	0.000
8	A	142	VAL	0	0.045	0.044	10.867	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	143	ALA	0	0.000	-0.009	12.343	0.041	0.041	0.000	0.000	0.000	0.000
10	A	144	PHE	0	0.013	0.012	14.114	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	145	TYR	0	0.013	0.005	16.613	0.015	0.015	0.000	0.000	0.000	0.000
12	A	146	ILE	0	0.007	0.010	20.089	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	147	SER	0	-0.011	-0.008	23.686	0.010	0.010	0.000	0.000	0.000	0.000
14	A	148	VAL	0	-0.025	-0.013	26.276	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	149	ASN	0	0.042	0.020	29.199	0.007	0.007	0.000	0.000	0.000	0.000
16	A	150	ARG	1	0.782	0.859	32.319	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	151	ALA	0	0.073	0.051	36.037	0.002	0.002	0.000	0.000	0.000	0.000
18	A	152	ILE	0	-0.049	-0.023	38.907	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	153	SER	0	0.038	0.031	41.986	0.001	0.001	0.000	0.000	0.000	0.000
20	A	154	ASP	-1	-0.799	-0.927	45.361	0.010	0.010	0.000	0.000	0.000	0.000
21	A	155	GLU	-1	-0.860	-0.890	48.459	0.002	0.002	0.000	0.000	0.000	0.000
22	A	156	GLU	-1	-0.721	-0.851	43.930	0.004	0.004	0.000	0.000	0.000	0.000
23	A	175	CYS	0	-0.020	-0.027	45.470	0.002	0.002	0.000	0.000	0.000	0.000
24	A	158	THR	0	-0.058	-0.035	48.107	0.001	0.001	0.000	0.000	0.000	0.000
25	A	159	PHE	0	-0.052	-0.021	48.870	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	160	ASN	0	0.028	0.004	54.387	0.000	0.000	0.000	0.000	0.000	0.000
27	A	161	ASN	0	-0.038	-0.005	57.508	0.001	0.001	0.000	0.000	0.000	0.000
28	A	162	SER	0	-0.086	-0.067	59.253	0.000	0.000	0.000	0.000	0.000	0.000
29	A	163	TRP	0	0.017	-0.011	58.808	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	164	LEU	0	-0.037	-0.040	61.245	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	165	TRP	0	-0.013	-0.016	64.665	0.000	0.000	0.000	0.000	0.000	0.000
32	A	166	LYS	1	0.911	0.964	61.678	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	167	ASN	0	-0.004	-0.018	63.078	0.000	0.000	0.000	0.000	0.000	0.000
34	A	168	GLU	-1	-0.910	-0.946	65.252	0.005	0.005	0.000	0.000	0.000	0.000
35	A	169	LYS	1	0.890	0.953	63.906	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	170	GLY	0	0.042	0.040	62.373	0.000	0.000	0.000	0.000	0.000	0.000
37	A	171	SER	0	-0.029	-0.025	57.135	0.000	0.000	0.000	0.000	0.000	0.000
38	A	172	ARG	1	0.806	0.902	54.442	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	173	PRO	0	0.119	0.061	50.464	0.000	0.000	0.000	0.000	0.000	0.000
40	A	174	PHE	0	-0.106	-0.063	50.428	0.001	0.001	0.000	0.000	0.000	0.000
41	A	176	LYS	1	0.943	1.002	45.719	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	177	ASP	-1	-0.858	-0.920	42.076	0.016	0.016	0.000	0.000	0.000	0.000
43	A	178	ALA	0	0.006	0.010	41.229	0.002	0.002	0.000	0.000	0.000	0.000
44	A	179	ASN	0	-0.002	-0.025	34.461	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	180	ILE	0	-0.040	-0.007	33.085	0.002	0.002	0.000	0.000	0.000	0.000
46	A	181	SER	0	0.019	-0.009	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	182	LEU	0	-0.041	-0.003	28.358	0.005	0.005	0.000	0.000	0.000	0.000
48	A	183	ILE	0	-0.005	-0.017	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	184	TYR	0	-0.003	-0.009	23.469	0.008	0.008	0.000	0.000	0.000	0.000
50	A	185	ARG	1	0.863	0.905	15.483	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	186	VAL	0	-0.017	-0.011	18.754	0.002	0.002	0.000	0.000	0.000	0.000
52	A	187	ASN	0	-0.037	-0.026	14.124	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	188	LEU	0	0.007	0.013	15.194	0.005	0.005	0.000	0.000	0.000	0.000
54	A	189	GLU	-1	-0.780	-0.874	13.017	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	190	ARG	1	0.819	0.887	14.119	0.192	0.192	0.000	0.000	0.000	0.000
56	A	191	SER	0	-0.049	-0.055	14.646	0.001	0.001	0.000	0.000	0.000	0.000
57	A	192	LEU	0	-0.021	-0.005	14.897	0.022	0.022	0.000	0.000	0.000	0.000
58	A	193	GLN	0	0.004	-0.019	8.744	0.062	0.062	0.000	0.000	0.000	0.000
59	A	194	TYR	0	-0.008	-0.012	12.894	0.045	0.045	0.000	0.000	0.000	0.000
60	A	195	GLY	0	0.005	0.001	14.957	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	196	ILE	0	-0.034	0.001	13.354	0.021	0.021	0.000	0.000	0.000	0.000
62	A	197	VAL	0	0.016	-0.001	17.468	0.009	0.009	0.000	0.000	0.000	0.000
63	A	198	GLY	0	-0.023	-0.011	21.054	0.008	0.008	0.000	0.000	0.000	0.000
64	A	199	SER	0	0.019	0.027	18.630	0.016	0.016	0.000	0.000	0.000	0.000
65	A	200	ALA	0	0.026	0.009	20.887	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	201	THR	0	-0.079	-0.038	18.281	0.009	0.009	0.000	0.000	0.000	0.000
67	A	202	PRO	0	0.017	0.003	21.030	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	203	ASP	-1	-0.759	-0.839	20.142	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	204	ALA	0	-0.046	-0.026	19.986	0.009	0.009	0.000	0.000	0.000	0.000
70	A	205	LYS	1	0.826	0.938	19.320	0.107	0.107	0.000	0.000	0.000	0.000
71	A	206	ILE	0	-0.014	-0.005	17.536	0.018	0.018	0.000	0.000	0.000	0.000
72	A	207	VAL	0	0.048	0.021	18.471	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	208	ARG	1	0.819	0.906	13.399	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	209	ILE	0	0.040	0.022	19.837	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	210	SER	0	-0.043	-0.021	20.173	0.009	0.009	0.000	0.000	0.000	0.000
76	A	211	LEU	0	-0.002	0.034	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	212	ASP	-1	-0.708	-0.847	19.641	0.110	0.110	0.000	0.000	0.000	0.000
78	A	213	ASP	-1	-0.897	-0.947	21.346	0.105	0.105	0.000	0.000	0.000	0.000
79	A	214	ASP	-1	-0.927	-0.937	17.003	0.197	0.197	0.000	0.000	0.000	0.000
80	A	215	SER	0	-0.115	-0.075	19.603	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	216	THR	0	0.025	0.025	21.614	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	217	GLY	0	0.037	0.020	25.326	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	218	ALA	0	-0.027	-0.013	26.884	0.003	0.003	0.000	0.000	0.000	0.000
84	A	219	GLY	0	0.022	0.009	30.203	0.002	0.002	0.000	0.000	0.000	0.000
85	A	220	ILE	0	-0.089	-0.053	32.150	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	221	HIS	0	-0.047	-0.021	35.589	0.001	0.001	0.000	0.000	0.000	0.000
87	A	222	LEU	0	-0.050	-0.036	38.706	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	223	ASN	0	0.051	0.007	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	224	ASP	-1	-0.856	-0.905	42.866	0.025	0.025	0.000	0.000	0.000	0.000
90	A	225	GLN	0	-0.061	-0.041	44.510	0.001	0.001	0.000	0.000	0.000	0.000
91	A	226	LEU	0	-0.012	0.006	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	227	GLY	0	0.015	0.019	50.031	0.000	0.000	0.000	0.000	0.000	0.000
93	A	228	TYR	0	-0.021	-0.017	53.653	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	229	ARG	1	0.951	0.983	56.535	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	230	GLN	0	0.007	0.004	59.676	0.000	0.000	0.000	0.000	0.000	0.000
96	A	231	PHE	0	-0.017	-0.013	60.435	0.000	0.000	0.000	0.000	0.000	0.000
97	A	232	GLY	0	0.017	0.005	65.524	0.000	0.000	0.000	0.000	0.000	0.000
98	A	233	ALA	0	-0.010	-0.004	69.010	0.000	0.000	0.000	0.000	0.000	0.000
99	A	234	SER	0	-0.038	-0.013	71.250	0.000	0.000	0.000	0.000	0.000	0.000
100	A	235	TYR	0	0.037	0.031	71.981	0.000	0.000	0.000	0.000	0.000	0.000
101	A	236	THR	0	0.038	0.008	75.841	0.000	0.000	0.000	0.000	0.000	0.000
102	A	237	THR	0	-0.013	-0.007	73.752	0.000	0.000	0.000	0.000	0.000	0.000
103	A	238	LEU	0	-0.032	-0.014	77.128	0.000	0.000	0.000	0.000	0.000	0.000
104	A	239	ASP	-1	-0.788	-0.909	76.219	0.007	0.007	0.000	0.000	0.000	0.000
105	A	240	ALA	0	0.026	0.013	72.743	0.000	0.000	0.000	0.000	0.000	0.000
106	A	241	TYR	0	0.028	0.010	66.086	0.001	0.001	0.000	0.000	0.000	0.000
107	A	242	PHE	0	-0.035	-0.017	69.689	0.000	0.000	0.000	0.000	0.000	0.000
108	A	243	ARG	1	0.872	0.943	66.644	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	244	GLU	-1	-0.684	-0.786	61.780	0.008	0.008	0.000	0.000	0.000	0.000
110	A	245	TRP	0	-0.036	-0.025	59.687	0.000	0.000	0.000	0.000	0.000	0.000
111	A	246	SER	0	0.044	0.043	56.954	0.000	0.000	0.000	0.000	0.000	0.000
112	A	247	THR	0	-0.006	-0.026	52.413	0.000	0.000	0.000	0.000	0.000	0.000
113	A	248	ASP	-1	-0.835	-0.925	49.890	0.014	0.014	0.000	0.000	0.000	0.000
114	A	249	ALA	0	-0.055	-0.030	48.039	0.000	0.000	0.000	0.000	0.000	0.000
115	A	250	ILE	0	-0.020	0.005	45.438	0.001	0.001	0.000	0.000	0.000	0.000
116	A	251	ALA	0	0.015	0.003	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	252	GLN	0	-0.026	-0.003	43.382	0.001	0.001	0.000	0.000	0.000	0.000
118	A	253	ASP	-1	-0.824	-0.925	40.689	0.014	0.014	0.000	0.000	0.000	0.000
119	A	254	TYR	0	0.037	0.009	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	255	ARG	1	0.893	0.943	36.296	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	256	PHE	0	0.001	-0.001	31.369	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	257	VAL	0	-0.034	-0.019	33.320	0.001	0.001	0.000	0.000	0.000	0.000
123	A	258	PHE	0	0.038	0.020	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	259	ASN	0	0.006	-0.012	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	260	ALA	0	0.036	0.038	29.321	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	261	SER	0	0.000	0.002	30.679	0.001	0.001	0.000	0.000	0.000	0.000
127	A	262	ASN	0	0.018	0.003	30.496	0.001	0.001	0.000	0.000	0.000	0.000
128	A	263	ASN	0	-0.007	-0.023	32.010	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	264	LYS	1	0.845	0.957	28.527	0.060	0.060	0.000	0.000	0.000	0.000
130	A	265	ALA	0	-0.039	-0.011	26.751	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	266	GLN	0	-0.013	-0.012	27.604	0.003	0.003	0.000	0.000	0.000	0.000
132	A	267	ILE	0	-0.021	-0.009	27.104	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	268	LEU	0	-0.062	-0.019	22.662	0.000	0.000	0.000	0.000	0.000	0.000
134	A	269	LYS	1	0.940	0.959	20.433	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	270	THR	0	-0.012	-0.009	25.633	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	271	PHE	0	-0.009	0.005	25.234	0.003	0.003	0.000	0.000	0.000	0.000
137	A	272	PRO	0	0.136	0.047	27.054	0.000	0.000	0.000	0.000	0.000	0.000
138	A	273	VAL	0	-0.025	0.003	27.982	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	274	ASP	-1	-0.923	-0.964	30.200	0.015	0.015	0.000	0.000	0.000	0.000
140	A	275	ASN	0	-0.034	-0.013	33.926	0.003	0.003	0.000	0.000	0.000	0.000
141	A	276	ILE	0	0.011	0.011	36.768	0.001	0.001	0.000	0.000	0.000	0.000
142	A	277	ASN	0	0.001	0.008	38.342	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	278	GLU	-1	-0.881	-0.957	40.628	0.030	0.030	0.000	0.000	0.000	0.000
144	A	279	LYS	1	0.849	0.935	39.399	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	280	PHE	0	0.010	-0.002	44.486	0.000	0.000	0.000	0.000	0.000	0.000
146	A	281	GLU	-1	-0.912	-0.954	48.121	0.025	0.025	0.000	0.000	0.000	0.000
147	A	282	ARG	1	0.933	0.963	50.391	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	283	LYS	1	0.933	0.973	53.977	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	284	GLU	-1	-0.944	-0.969	56.834	0.015	0.015	0.000	0.000	0.000	0.000
150	A	285	VAL	0	-0.006	0.001	60.227	0.000	0.000	0.000	0.000	0.000	0.000
151	A	286	SER	0	-0.007	-0.017	63.029	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	287	GLY	0	0.021	0.017	66.755	0.000	0.000	0.000	0.000	0.000	0.000
153	A	288	PHE	0	-0.023	-0.011	69.600	0.000	0.000	0.000	0.000	0.000	0.000
154	A	289	GLU	-1	-0.932	-0.951	73.272	0.013	0.013	0.000	0.000	0.000	0.000
155	A	290	LEU	0	0.002	0.001	75.680	0.000	0.000	0.000	0.000	0.000	0.000
156	A	291	GLY	0	-0.003	-0.003	79.230	0.000	0.000	0.000	0.000	0.000	0.000
157	A	292	VAL	0	0.011	0.004	81.536	0.000	0.000	0.000	0.000	0.000	0.000
158	A	293	THR	0	-0.011	0.000	84.821	0.000	0.000	0.000	0.000	0.000	0.000
159	A	294	GLY	0	0.019	0.019	86.975	0.000	0.000	0.000	0.000	0.000	0.000
160	A	295	GLY	0	-0.028	-0.016	90.217	0.000	0.000	0.000	0.000	0.000	0.000
161	A	296	VAL	0	0.005	-0.016	92.402	0.000	0.000	0.000	0.000	0.000	0.000
162	A	297	GLU	-1	-0.947	-0.953	95.406	0.008	0.008	0.000	0.000	0.000	0.000
163	A	298	VAL	0	0.000	-0.005	97.267	0.000	0.000	0.000	0.000	0.000	0.000
164	A	299	SER	0	0.001	-0.001	100.182	0.000	0.000	0.000	0.000	0.000	0.000
165	A	300	GLY	0	0.004	-0.010	102.409	0.000	0.000	0.000	0.000	0.000	0.000
166	A	301	ASP	-1	-0.869	-0.912	103.997	0.006	0.006	0.000	0.000	0.000	0.000
167	A	302	GLY	0	0.050	0.028	104.744	0.000	0.000	0.000	0.000	0.000	0.000
168	A	303	PRO	0	-0.061	-0.041	102.027	0.000	0.000	0.000	0.000	0.000	0.000
169	A	304	LYS	1	0.850	0.927	98.359	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	305	ALA	0	0.011	-0.009	96.621	0.000	0.000	0.000	0.000	0.000	0.000
171	A	306	LYS	1	0.875	0.946	89.012	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	307	LEU	0	0.011	0.007	90.078	0.000	0.000	0.000	0.000	0.000	0.000
173	A	308	GLU	-1	-0.874	-0.928	85.978	0.009	0.009	0.000	0.000	0.000	0.000
174	A	309	ALA	0	0.001	-0.008	85.733	0.000	0.000	0.000	0.000	0.000	0.000
175	A	310	ARG	1	0.902	0.945	80.649	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	311	ALA	0	0.027	-0.005	79.558	0.000	0.000	0.000	0.000	0.000	0.000
177	A	312	SER	0	-0.010	0.014	75.399	0.000	0.000	0.000	0.000	0.000	0.000
178	A	313	TYR	0	-0.012	-0.030	69.430	0.000	0.000	0.000	0.000	0.000	0.000
179	A	314	THR	0	-0.017	-0.010	68.371	0.000	0.000	0.000	0.000	0.000	0.000
180	A	315	GLN	0	0.059	0.031	66.109	0.000	0.000	0.000	0.000	0.000	0.000
181	A	316	SER	0	-0.035	-0.005	63.079	0.000	0.000	0.000	0.000	0.000	0.000
182	A	317	ARG	1	0.972	0.983	57.025	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	318	TRP	0	-0.004	-0.002	56.150	0.000	0.000	0.000	0.000	0.000	0.000
184	A	319	LEU	0	-0.049	-0.032	51.846	0.000	0.000	0.000	0.000	0.000	0.000
185	A	320	THR	0	0.012	0.013	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	321	TYR	0	-0.017	-0.020	47.357	0.000	0.000	0.000	0.000	0.000	0.000
187	A	322	ASN	0	0.028	0.020	43.076	0.000	0.000	0.000	0.000	0.000	0.000
188	A	323	THR	0	-0.030	-0.018	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	324	GLN	0	0.010	-0.007	37.082	0.000	0.000	0.000	0.000	0.000	0.000
190	A	325	ASP	-1	-0.798	-0.854	41.317	0.026	0.026	0.000	0.000	0.000	0.000
191	A	326	TYR	0	-0.031	-0.029	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	327	ARG	1	0.873	0.943	39.253	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	328	ILE	0	-0.014	-0.016	32.780	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	329	GLU	-1	-0.847	-0.922	36.719	0.017	0.017	0.000	0.000	0.000	0.000
195	A	330	ARG	1	0.905	0.962	30.652	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	331	ASN	0	-0.047	-0.032	35.986	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	332	ALA	0	0.025	0.002	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	333	LYS	1	0.965	0.992	36.338	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	334	ASN	0	0.047	0.016	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	335	ALA	0	0.016	0.008	32.763	0.001	0.001	0.000	0.000	0.000	0.000
201	A	336	GLN	0	0.061	0.031	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	337	ALA	0	-0.009	0.009	31.895	0.000	0.000	0.000	0.000	0.000	0.000
203	A	338	VAL	0	-0.025	-0.006	30.094	0.002	0.002	0.000	0.000	0.000	0.000
204	A	339	SER	0	-0.045	-0.027	32.903	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	340	PHE	0	0.022	0.016	29.568	0.001	0.001	0.000	0.000	0.000	0.000
206	A	341	THR	0	0.019	0.000	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	342	TRP	0	0.020	0.021	30.898	0.000	0.000	0.000	0.000	0.000	0.000
208	A	343	ASN	0	0.015	-0.011	37.727	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	344	ARG	1	0.845	0.938	41.481	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	345	GLN	0	0.003	0.004	43.767	0.000	0.000	0.000	0.000	0.000	0.000
211	A	346	GLN	0	0.001	0.017	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	347	TYR	0	0.004	-0.019	47.057	0.000	0.000	0.000	0.000	0.000	0.000
213	A	348	ALA	0	0.054	0.048	47.655	0.000	0.000	0.000	0.000	0.000	0.000
214	A	349	THR	0	0.032	0.016	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	350	ALA	0	0.039	0.027	52.511	0.001	0.001	0.000	0.000	0.000	0.000
216	A	351	GLU	-1	-0.929	-0.971	54.773	0.012	0.012	0.000	0.000	0.000	0.000
217	A	352	SER	0	-0.091	-0.046	52.447	0.001	0.001	0.000	0.000	0.000	0.000
218	A	353	LEU	0	0.027	0.005	50.603	0.001	0.001	0.000	0.000	0.000	0.000
219	A	354	LEU	0	-0.031	0.005	54.461	0.000	0.000	0.000	0.000	0.000	0.000
220	A	355	ASN	0	-0.017	-0.013	57.683	0.000	0.000	0.000	0.000	0.000	0.000
221	A	356	ARG	1	0.899	0.954	59.424	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	357	SER	0	0.043	0.019	62.892	0.000	0.000	0.000	0.000	0.000	0.000
223	A	358	THR	0	-0.043	-0.039	65.090	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	359	ASP	-1	-0.754	-0.873	67.928	0.013	0.013	0.000	0.000	0.000	0.000
225	A	360	ALA	0	0.050	0.039	70.784	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	361	LEU	0	0.000	-0.005	72.894	0.000	0.000	0.000	0.000	0.000	0.000
227	A	362	TRP	0	0.005	0.007	74.038	0.000	0.000	0.000	0.000	0.000	0.000
228	A	363	VAL	0	-0.052	-0.010	68.479	0.000	0.000	0.000	0.000	0.000	0.000
229	A	364	ASN	0	-0.001	-0.027	66.999	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	365	THR	0	-0.018	-0.016	64.121	0.000	0.000	0.000	0.000	0.000	0.000
231	A	366	TYR	0	0.027	0.022	55.480	0.000	0.000	0.000	0.000	0.000	0.000
232	A	367	PRO	0	-0.001	-0.002	60.680	0.001	0.001	0.000	0.000	0.000	0.000
233	A	368	VAL	0	0.015	0.010	54.862	0.000	0.000	0.000	0.000	0.000	0.000
234	A	369	ASP	-1	-0.903	-0.949	54.512	0.021	0.021	0.000	0.000	0.000	0.000
235	A	370	VAL	0	0.019	-0.007	50.965	0.000	0.000	0.000	0.000	0.000	0.000
236	A	371	ASN	0	0.012	0.005	50.296	0.001	0.001	0.000	0.000	0.000	0.000
237	A	372	ARG	1	0.802	0.915	48.913	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	373	ILE	0	-0.035	-0.008	46.671	0.000	0.000	0.000	0.000	0.000	0.000
239	A	374	SER	0	0.011	-0.032	42.742	0.001	0.001	0.000	0.000	0.000	0.000
240	A	375	PRO	0	0.077	0.026	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	376	LEU	0	0.020	0.024	36.338	0.000	0.000	0.000	0.000	0.000	0.000
242	A	377	SER	0	-0.029	-0.019	39.655	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	378	TYR	0	-0.014	-0.023	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	379	ALA	0	0.047	0.054	40.552	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	380	SER	0	-0.019	-0.002	34.672	0.001	0.001	0.000	0.000	0.000	0.000
246	A	381	PHE	0	0.032	0.019	33.839	0.001	0.001	0.000	0.000	0.000	0.000
247	A	382	VAL	0	0.025	0.009	28.793	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	383	PRO	0	-0.039	0.007	29.680	0.002	0.002	0.000	0.000	0.000	0.000
249	A	384	LYS	1	0.867	0.901	25.121	-0.082	-0.082	0.000	0.000	0.000	0.000
250	A	385	MET	0	-0.074	-0.033	26.139	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	386	ASP	-1	-0.896	-0.939	21.257	0.069	0.069	0.000	0.000	0.000	0.000
252	A	387	VAL	0	-0.029	-0.022	23.919	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	388	ILE	0	-0.005	-0.003	20.016	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	389	TYR	0	0.014	0.003	23.104	0.001	0.001	0.000	0.000	0.000	0.000
255	A	390	LYS	1	0.942	0.966	22.592	0.030	0.030	0.000	0.000	0.000	0.000
256	A	391	ALA	0	0.062	0.033	23.350	0.004	0.004	0.000	0.000	0.000	0.000
257	A	392	SER	0	-0.016	-0.015	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	393	ALA	0	0.059	0.019	22.737	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	394	THR	0	-0.043	-0.025	23.379	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	395	GLU	-1	-0.912	-0.921	25.493	-0.060	-0.060	0.000	0.000	0.000	0.000
261	A	396	THR	0	0.006	-0.023	25.537	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	397	GLY	0	-0.001	0.001	27.511	0.009	0.009	0.000	0.000	0.000	0.000
263	A	398	SER	0	0.029	-0.001	26.657	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	399	THR	0	-0.074	-0.031	26.885	0.004	0.004	0.000	0.000	0.000	0.000
265	A	400	ASP	-1	-0.831	-0.894	26.994	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	401	PHE	0	-0.025	-0.023	24.748	0.005	0.005	0.000	0.000	0.000	0.000
267	A	402	ILE	0	0.005	-0.009	28.150	0.000	0.000	0.000	0.000	0.000	0.000
268	A	403	ILE	0	-0.007	-0.004	25.867	0.003	0.003	0.000	0.000	0.000	0.000
269	A	404	ASP	-1	-0.834	-0.889	30.486	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	405	SER	0	0.006	0.000	31.485	0.004	0.004	0.000	0.000	0.000	0.000
271	A	406	SER	0	-0.023	-0.005	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	407	VAL	0	0.058	0.031	37.332	0.002	0.002	0.000	0.000	0.000	0.000
273	A	408	ASN	0	-0.102	-0.047	39.732	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	409	ILE	0	0.040	0.016	43.267	0.001	0.001	0.000	0.000	0.000	0.000
275	A	410	ARG	1	0.826	0.885	45.459	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	411	PRO	0	0.030	0.037	48.605	0.001	0.001	0.000	0.000	0.000	0.000
277	A	412	ILE	0	-0.005	0.002	50.128	0.000	0.000	0.000	0.000	0.000	0.000
278	A	413	TYR	0	-0.014	-0.025	53.745	0.000	0.000	0.000	0.000	0.000	0.000
279	A	414	ASN	0	0.042	0.015	57.143	0.000	0.000	0.000	0.000	0.000	0.000
280	A	415	GLY	0	0.031	0.014	60.019	0.000	0.000	0.000	0.000	0.000	0.000
281	A	416	ALA	0	-0.050	-0.023	63.799	0.000	0.000	0.000	0.000	0.000	0.000
282	A	417	TYR	0	-0.047	-0.022	66.983	0.000	0.000	0.000	0.000	0.000	0.000
283	A	418	LYS	1	0.845	0.930	69.987	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	419	HIS	0	0.020	0.011	70.891	0.000	0.000	0.000	0.000	0.000	0.000
285	A	420	TYR	0	-0.027	-0.032	75.451	0.000	0.000	0.000	0.000	0.000	0.000
286	A	421	TYR	0	-0.012	0.005	76.920	0.000	0.000	0.000	0.000	0.000	0.000
287	A	422	VAL	0	-0.002	-0.015	81.270	0.000	0.000	0.000	0.000	0.000	0.000
288	A	423	VAL	0	-0.021	-0.005	83.423	0.000	0.000	0.000	0.000	0.000	0.000
289	A	424	GLY	0	0.019	0.014	81.472	0.000	0.000	0.000	0.000	0.000	0.000
290	A	425	ALA	0	0.014	0.005	78.142	0.000	0.000	0.000	0.000	0.000	0.000
291	A	426	HIS	0	-0.010	-0.006	72.287	0.000	0.000	0.000	0.000	0.000	0.000
292	A	427	GLN	0	-0.027	-0.013	69.151	0.000	0.000	0.000	0.000	0.000	0.000
293	A	428	SER	0	-0.019	0.005	68.326	0.000	0.000	0.000	0.000	0.000	0.000
294	A	429	TYR	0	-0.029	-0.033	63.306	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	430	HIS	1	0.884	0.924	62.329	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	431	GLY	0	0.056	0.035	58.423	0.000	0.000	0.000	0.000	0.000	0.000
297	A	432	PHE	0	-0.035	-0.017	58.717	0.000	0.000	0.000	0.000	0.000	0.000
298	A	433	GLU	-1	-0.710	-0.866	52.448	0.013	0.013	0.000	0.000	0.000	0.000
299	A	434	ASP	-1	-0.975	-0.977	54.517	0.007	0.007	0.000	0.000	0.000	0.000
300	A	435	THR	0	-0.022	0.001	53.874	0.000	0.000	0.000	0.000	0.000	0.000
301	A	436	PRO	0	-0.038	-0.028	53.585	0.000	0.000	0.000	0.000	0.000	0.000
302	A	437	ARG	1	0.918	0.966	48.014	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	438	ARG	1	0.887	0.936	46.215	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	439	ARG	1	0.816	0.917	40.232	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	440	ILE	0	0.010	0.027	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	441	THR	0	0.015	-0.024	36.972	0.002	0.002	0.000	0.000	0.000	0.000
307	A	442	LYS	1	0.890	0.971	32.854	0.003	0.003	0.000	0.000	0.000	0.000
308	A	443	SER	0	-0.023	-0.047	33.193	0.002	0.002	0.000	0.000	0.000	0.000
309	A	444	ALA	0	-0.023	-0.007	28.422	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	445	SER	0	-0.015	-0.008	28.562	0.001	0.001	0.000	0.000	0.000	0.000
311	A	446	PHE	0	0.052	0.039	22.418	0.000	0.000	0.000	0.000	0.000	0.000
312	A	447	THR	0	0.030	-0.007	24.917	0.004	0.004	0.000	0.000	0.000	0.000
313	A	448	VAL	0	-0.041	-0.011	21.237	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	449	ASP	-1	-0.801	-0.911	22.519	-0.097	-0.097	0.000	0.000	0.000	0.000
315	A	450	TRP	0	-0.051	-0.042	21.883	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	451	ASP	-1	-0.827	-0.921	22.133	-0.120	-0.120	0.000	0.000	0.000	0.000
317	A	452	HIS	0	0.015	0.037	15.289	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	453	PRO	0	0.122	0.045	15.607	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	454	VAL	0	-0.006	0.003	12.471	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	455	PHE	0	-0.077	-0.035	14.279	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	456	THR	0	-0.007	-0.010	15.095	0.004	0.004	0.000	0.000	0.000	0.000
322	A	457	GLY	0	0.002	-0.010	12.679	0.016	0.016	0.000	0.000	0.000	0.000
323	A	458	GLY	0	-0.021	-0.011	11.720	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	459	ARG	1	0.866	0.924	4.825	1.825	1.825	0.000	0.000	0.000	0.000
325	A	460	PRO	0	0.020	0.006	10.021	0.001	0.001	0.000	0.000	0.000	0.000
326	A	461	VAL	0	0.023	0.014	11.683	-0.121	-0.121	0.000	0.000	0.000	0.000
327	A	462	ASN	0	0.036	0.026	13.857	0.047	0.047	0.000	0.000	0.000	0.000
328	A	463	LEU	0	0.010	0.009	17.232	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	464	GLN	0	0.003	-0.025	19.208	0.039	0.039	0.000	0.000	0.000	0.000
330	A	465	LEU	0	0.002	-0.006	21.821	0.005	0.005	0.000	0.000	0.000	0.000
331	A	466	ALA	0	0.018	0.004	23.497	0.007	0.007	0.000	0.000	0.000	0.000
332	A	467	SER	0	-0.081	-0.044	25.337	0.011	0.011	0.000	0.000	0.000	0.000
333	A	468	PHE	0	-0.003	0.006	27.495	0.007	0.007	0.000	0.000	0.000	0.000
334	A	469	ASN	0	-0.020	-0.016	26.113	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	470	ASN	0	0.021	0.002	23.272	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	471	ARG	1	0.969	0.985	24.789	0.112	0.112	0.000	0.000	0.000	0.000
337	A	486	CYS	0	-0.070	-0.008	20.159	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	473	ILE	0	0.036	0.023	23.180	0.013	0.013	0.000	0.000	0.000	0.000
339	A	474	GLN	0	-0.015	-0.007	23.004	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	475	VAL	0	-0.020	0.017	23.848	0.012	0.012	0.000	0.000	0.000	0.000
341	A	476	ASP	-1	-0.818	-0.908	26.473	-0.104	-0.104	0.000	0.000	0.000	0.000
342	A	477	ALA	0	-0.010	-0.024	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	478	GLN	0	-0.049	-0.027	30.397	0.003	0.003	0.000	0.000	0.000	0.000
344	A	479	GLY	0	0.010	-0.003	28.847	0.002	0.002	0.000	0.000	0.000	0.000
345	A	480	ARG	1	0.837	0.925	29.906	0.087	0.087	0.000	0.000	0.000	0.000
346	A	481	LEU	0	0.016	0.012	26.603	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	482	THR	0	-0.018	-0.012	28.704	0.009	0.009	0.000	0.000	0.000	0.000
348	A	483	ALA	0	0.030	0.017	27.663	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	484	ASN	0	0.000	0.010	26.067	0.011	0.011	0.000	0.000	0.000	0.000
350	A	485	MET	0	-0.019	-0.010	24.791	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	487	ASP	-1	-0.821	-0.918	19.826	-0.181	-0.181	0.000	0.000	0.000	0.000
352	A	488	SER	0	-0.057	-0.026	14.542	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	489	GLN	0	0.033	0.012	14.848	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	490	GLN	0	0.001	0.022	17.075	0.012	0.012	0.000	0.000	0.000	0.000
355	A	491	SER	0	0.026	-0.003	18.164	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	492	ALA	0	-0.008	-0.003	19.203	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	493	GLN	0	-0.017	-0.019	19.898	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	494	SER	0	-0.052	-0.006	15.904	-0.046	-0.046	0.000	0.000	0.000	0.000
359	A	495	PHE	0	-0.010	-0.017	16.634	0.035	0.035	0.000	0.000	0.000	0.000
360	A	496	ILE	0	-0.014	0.000	14.209	-0.074	-0.074	0.000	0.000	0.000	0.000
361	A	497	TYR	0	-0.069	-0.049	14.666	0.049	0.049	0.000	0.000	0.000	0.000
362	A	498	ASP	-1	-0.785	-0.893	15.292	-0.228	-0.228	0.000	0.000	0.000	0.000
363	A	499	GLN	0	0.013	-0.012	15.675	0.012	0.012	0.000	0.000	0.000	0.000
364	A	500	LEU	0	-0.076	-0.025	18.549	0.020	0.020	0.000	0.000	0.000	0.000
365	A	501	GLY	0	0.057	0.037	19.808	0.014	0.014	0.000	0.000	0.000	0.000
366	A	502	ARG	1	0.848	0.928	20.813	0.164	0.164	0.000	0.000	0.000	0.000
367	A	503	TYR	0	0.027	0.015	16.944	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	504	VAL	0	-0.010	-0.008	19.191	0.024	0.024	0.000	0.000	0.000	0.000
369	A	505	SER	0	0.018	0.023	19.137	-0.033	-0.033	0.000	0.000	0.000	0.000
370	A	506	ALA	0	-0.003	-0.025	16.650	0.004	0.004	0.000	0.000	0.000	0.000
371	A	507	SER	0	0.013	0.010	18.499	0.002	0.002	0.000	0.000	0.000	0.000
372	A	508	ASN	0	0.052	0.014	21.373	0.021	0.021	0.000	0.000	0.000	0.000
373	A	509	THR	0	0.010	0.010	19.671	0.005	0.005	0.000	0.000	0.000	0.000
374	A	510	LYS	1	0.926	0.963	22.550	0.109	0.109	0.000	0.000	0.000	0.000
375	A	511	LEU	0	-0.010	0.003	24.992	0.011	0.011	0.000	0.000	0.000	0.000
376	A	524	CYS	0	-0.058	-0.009	23.914	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	513	LEU	0	0.049	0.027	23.730	0.012	0.012	0.000	0.000	0.000	0.000
378	A	514	ASP	-1	-0.751	-0.882	25.634	-0.101	-0.101	0.000	0.000	0.000	0.000
379	A	515	GLY	0	0.045	0.002	28.840	0.003	0.003	0.000	0.000	0.000	0.000
380	A	516	ALA	0	-0.072	-0.029	30.663	0.006	0.006	0.000	0.000	0.000	0.000
381	A	517	ALA	0	-0.028	-0.017	32.500	0.006	0.006	0.000	0.000	0.000	0.000
382	A	518	LEU	0	-0.026	0.009	28.747	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	519	ASP	-1	-0.857	-0.924	31.499	-0.087	-0.087	0.000	0.000	0.000	0.000
384	A	520	ALA	0	-0.018	-0.040	30.683	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	521	LEU	0	-0.058	-0.002	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	522	GLN	0	0.001	0.005	28.581	0.012	0.012	0.000	0.000	0.000	0.000
387	A	523	PRO	0	0.005	-0.012	28.470	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	525	ASN	0	-0.013	-0.011	27.514	0.005	0.005	0.000	0.000	0.000	0.000
389	A	526	GLN	0	-0.015	-0.029	26.807	-0.009	-0.009	0.000	0.000	0.000	0.000
390	A	527	ASN	0	0.005	0.017	29.535	0.008	0.008	0.000	0.000	0.000	0.000
391	A	528	LEU	0	0.025	0.000	28.928	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	529	THR	0	0.001	-0.011	28.964	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	530	GLN	0	-0.043	-0.005	26.245	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	531	ARG	1	0.885	0.966	24.241	0.093	0.093	0.000	0.000	0.000	0.000
395	A	532	TRP	0	0.028	0.002	22.227	0.012	0.012	0.000	0.000	0.000	0.000
396	A	533	GLU	-1	-0.932	-0.937	21.739	-0.131	-0.131	0.000	0.000	0.000	0.000
397	A	534	TRP	0	0.025	0.019	18.295	0.015	0.015	0.000	0.000	0.000	0.000
398	A	535	ARG	1	0.903	0.959	21.746	0.099	0.099	0.000	0.000	0.000	0.000
399	A	536	LYS	1	0.896	0.926	20.804	0.117	0.117	0.000	0.000	0.000	0.000
400	A	537	GLY	0	0.010	0.004	21.180	0.010	0.010	0.000	0.000	0.000	0.000
401	A	538	THR	0	-0.036	-0.008	22.580	0.009	0.009	0.000	0.000	0.000	0.000
402	A	539	ASP	-1	-0.829	-0.916	21.124	-0.165	-0.165	0.000	0.000	0.000	0.000
403	A	540	GLU	-1	-0.882	-0.929	23.017	-0.096	-0.096	0.000	0.000	0.000	0.000
404	A	541	LEU	0	-0.023	-0.001	21.380	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	542	THR	0	-0.048	-0.027	24.124	0.013	0.013	0.000	0.000	0.000	0.000
406	A	543	ASN	0	0.018	-0.019	25.723	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	544	VAL	0	0.000	-0.007	25.728	0.008	0.008	0.000	0.000	0.000	0.000
408	A	545	TYR	0	-0.074	-0.028	28.449	0.008	0.008	0.000	0.000	0.000	0.000
409	A	546	SER	0	0.031	0.011	31.964	0.003	0.003	0.000	0.000	0.000	0.000
410	A	547	GLY	0	-0.005	0.008	30.653	0.005	0.005	0.000	0.000	0.000	0.000
411	A	548	GLU	-1	-0.974	-0.986	31.120	-0.073	-0.073	0.000	0.000	0.000	0.000
412	A	549	SER	0	0.003	-0.017	28.647	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	550	LEU	0	-0.020	-0.008	25.036	0.005	0.005	0.000	0.000	0.000	0.000
414	A	551	GLY	0	-0.013	-0.014	27.989	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	552	HIS	0	-0.022	-0.004	27.756	0.000	0.000	0.000	0.000	0.000	0.000
416	A	553	ASP	-1	-0.783	-0.871	31.108	-0.068	-0.068	0.000	0.000	0.000	0.000
417	A	554	LYS	1	0.850	0.902	32.991	0.065	0.065	0.000	0.000	0.000	0.000
418	A	555	GLN	0	-0.071	-0.028	34.067	0.001	0.001	0.000	0.000	0.000	0.000
419	A	556	THR	0	-0.004	-0.017	34.983	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	557	GLY	0	-0.037	-0.020	30.987	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	558	GLU	-1	-0.970	-0.977	30.734	-0.083	-0.083	0.000	0.000	0.000	0.000
422	A	559	LEU	0	-0.016	-0.018	27.505	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	560	GLY	0	0.063	0.020	31.344	0.006	0.006	0.000	0.000	0.000	0.000
424	A	561	LEU	0	-0.032	-0.019	29.930	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	562	TYR	0	0.022	0.018	32.629	0.006	0.006	0.000	0.000	0.000	0.000
426	A	563	ALA	0	0.031	0.017	33.303	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	564	SER	0	-0.021	-0.019	34.269	0.000	0.000	0.000	0.000	0.000	0.000
428	A	565	SER	0	-0.030	-0.001	33.019	0.001	0.001	0.000	0.000	0.000	0.000
429	A	566	ASN	0	0.042	0.017	34.914	0.004	0.004	0.000	0.000	0.000	0.000
430	A	567	ASP	-1	-0.885	-0.955	36.814	-0.053	-0.053	0.000	0.000	0.000	0.000
431	A	568	ALA	0	-0.011	-0.006	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	569	VAL	0	0.000	0.030	33.126	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	570	SER	0	-0.049	-0.032	29.241	0.003	0.003	0.000	0.000	0.000	0.000
434	A	571	LEU	0	0.054	0.013	29.022	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	572	ARG	1	0.828	0.939	23.250	0.113	0.113	0.000	0.000	0.000	0.000
436	A	573	THR	0	0.012	0.003	21.525	0.000	0.000	0.000	0.000	0.000	0.000
437	A	574	ILE	0	0.026	0.009	18.091	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	575	THR	0	-0.045	-0.016	15.165	-0.020	-0.020	0.000	0.000	0.000	0.000
439	A	576	ALA	0	0.015	0.001	12.884	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	577	TYR	0	-0.014	-0.011	8.564	-0.107	-0.107	0.000	0.000	0.000	0.000
441	A	578	THR	0	-0.044	-0.028	10.767	0.046	0.046	0.000	0.000	0.000	0.000
442	A	579	ASP	-1	-0.924	-0.955	10.872	-0.564	-0.564	0.000	0.000	0.000	0.000
443	A	580	VAL	0	-0.014	-0.010	11.893	0.089	0.089	0.000	0.000	0.000	0.000
444	A	581	PHE	0	-0.059	-0.050	9.296	0.024	0.024	0.000	0.000	0.000	0.000
445	A	582	ASN	0	0.060	0.031	12.916	0.027	0.027	0.000	0.000	0.000	0.000
446	A	583	ALA	0	-0.040	-0.016	14.917	0.003	0.003	0.000	0.000	0.000	0.000
447	A	584	GLN	0	0.004	0.022	17.627	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	585	GLU	-1	-0.942	-0.971	21.269	-0.029	-0.029	0.000	0.000	0.000	0.000
449	A	586	SER	0	-0.044	-0.044	23.313	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	587	SER	0	-0.021	-0.026	26.208	0.004	0.004	0.000	0.000	0.000	0.000
451	A	588	PRO	0	0.008	0.011	29.908	0.002	0.002	0.000	0.000	0.000	0.000
452	A	589	ILE	0	-0.018	-0.011	32.013	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	590	LEU	0	-0.053	-0.015	34.518	0.003	0.003	0.000	0.000	0.000	0.000
454	A	591	GLY	0	0.027	0.012	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	592	TYR	0	-0.027	-0.027	38.943	0.001	0.001	0.000	0.000	0.000	0.000
456	A	593	THR	0	-0.015	-0.011	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	594	GLN	0	-0.022	-0.002	38.101	0.000	0.000	0.000	0.000	0.000	0.000
458	A	595	GLY	0	0.016	0.002	41.300	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	596	LYS	1	0.854	0.934	40.649	0.017	0.017	0.000	0.000	0.000	0.000
460	A	597	MET	0	0.021	0.007	33.071	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	598	ASN	0	-0.046	-0.023	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	599	GLN	0	0.077	0.046	32.617	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	600	GLN	0	-0.007	-0.002	37.065	0.000	0.000	0.000	0.000	0.000	0.000
464	A	601	ARG	1	0.948	0.983	31.508	0.063	0.063	0.000	0.000	0.000	0.000
465	A	602	VAL	0	0.012	0.008	36.970	0.003	0.003	0.000	0.000	0.000	0.000
466	A	603	GLY	0	0.033	0.025	38.296	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	604	GLN	0	-0.005	-0.027	39.279	0.000	0.000	0.000	0.000	0.000	0.000
468	A	605	ASP	-1	-0.901	-0.946	41.230	-0.033	-0.033	0.000	0.000	0.000	0.000
469	A	606	ASN	0	-0.042	-0.025	39.207	0.000	0.000	0.000	0.000	0.000	0.000
470	A	607	ARG	1	0.948	0.974	41.913	0.026	0.026	0.000	0.000	0.000	0.000
471	A	608	LEU	0	-0.014	-0.002	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	609	TYR	0	-0.024	-0.010	44.290	0.003	0.003	0.000	0.000	0.000	0.000
473	A	610	VAL	0	0.019	-0.014	46.474	0.000	0.000	0.000	0.000	0.000	0.000
474	A	611	ARG	1	0.840	0.956	48.850	0.017	0.017	0.000	0.000	0.000	0.000
475	A	612	ALA	0	-0.009	-0.005	50.363	0.000	0.000	0.000	0.000	0.000	0.000
476	A	613	GLY	0	0.043	0.028	52.201	0.000	0.000	0.000	0.000	0.000	0.000
477	A	614	ALA	0	-0.060	-0.024	54.725	0.000	0.000	0.000	0.000	0.000	0.000
478	A	615	ALA	0	0.015	0.008	50.131	0.001	0.001	0.000	0.000	0.000	0.000
479	A	616	ILE	0	-0.013	0.002	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	617	ASP	-1	-0.883	-0.960	48.581	-0.012	-0.012	0.000	0.000	0.000	0.000
481	A	618	ALA	0	-0.011	-0.023	47.457	0.000	0.000	0.000	0.000	0.000	0.000
482	A	619	LEU	0	-0.004	0.004	42.565	0.000	0.000	0.000	0.000	0.000	0.000
483	A	620	GLY	0	0.068	0.030	43.381	0.000	0.000	0.000	0.000	0.000	0.000
484	A	621	SER	0	-0.026	0.000	41.058	0.001	0.001	0.000	0.000	0.000	0.000
485	A	622	ALA	0	0.059	0.006	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	623	SER	0	-0.032	-0.010	46.625	0.001	0.001	0.000	0.000	0.000	0.000
487	A	624	ASP	-1	-0.934	-0.969	49.356	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	625	LEU	0	-0.021	-0.008	43.943	0.000	0.000	0.000	0.000	0.000	0.000
489	A	626	LEU	0	-0.055	-0.010	45.644	0.000	0.000	0.000	0.000	0.000	0.000
490	A	627	VAL	0	-0.004	-0.003	42.742	0.000	0.000	0.000	0.000	0.000	0.000
491	A	628	GLY	0	0.000	-0.010	46.070	0.001	0.001	0.000	0.000	0.000	0.000
492	A	629	GLY	0	0.082	0.060	47.802	0.000	0.000	0.000	0.000	0.000	0.000
493	A	630	ASN	0	-0.048	-0.072	51.510	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	631	GLY	0	-0.028	-0.013	54.384	0.000	0.000	0.000	0.000	0.000	0.000
495	A	632	GLY	0	0.024	0.025	54.346	0.000	0.000	0.000	0.000	0.000	0.000
496	A	633	SER	0	-0.018	-0.009	55.588	0.000	0.000	0.000	0.000	0.000	0.000
497	A	634	LEU	0	-0.019	-0.015	52.045	0.000	0.000	0.000	0.000	0.000	0.000
498	A	635	SER	0	0.005	0.008	51.444	0.000	0.000	0.000	0.000	0.000	0.000
499	A	636	SER	0	-0.026	-0.013	49.030	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	637	VAL	0	0.033	0.036	44.403	0.001	0.001	0.000	0.000	0.000	0.000
501	A	638	ASP	-1	-0.920	-0.960	44.932	-0.029	-0.029	0.000	0.000	0.000	0.000
502	A	639	LEU	0	0.021	0.000	39.726	0.001	0.001	0.000	0.000	0.000	0.000
503	A	640	SER	0	-0.015	0.006	39.580	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	641	GLY	0	0.036	0.021	39.163	0.002	0.002	0.000	0.000	0.000	0.000
505	A	642	VAL	0	-0.033	-0.016	38.462	0.003	0.003	0.000	0.000	0.000	0.000
506	A	643	LYS	1	0.922	0.965	37.543	0.016	0.016	0.000	0.000	0.000	0.000
507	A	644	SER	0	0.030	0.000	36.968	0.001	0.001	0.000	0.000	0.000	0.000
508	A	645	ILE	0	-0.036	0.001	37.521	0.000	0.000	0.000	0.000	0.000	0.000
509	A	646	THR	0	-0.016	-0.025	38.984	0.000	0.000	0.000	0.000	0.000	0.000
510	A	647	ALA	0	0.016	0.024	40.549	0.000	0.000	0.000	0.000	0.000	0.000
511	A	648	THR	0	-0.007	0.001	42.258	0.001	0.001	0.000	0.000	0.000	0.000
512	A	649	SER	0	-0.005	-0.013	42.855	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	650	GLY	0	0.063	0.032	45.235	0.001	0.001	0.000	0.000	0.000	0.000
514	A	651	ASP	-1	-0.859	-0.926	47.201	0.000	0.000	0.000	0.000	0.000	0.000
515	A	652	PHE	0	-0.036	-0.022	50.170	0.000	0.000	0.000	0.000	0.000	0.000
516	A	653	GLN	0	0.022	0.012	52.425	0.000	0.000	0.000	0.000	0.000	0.000
517	A	654	TYR	0	-0.077	-0.044	55.742	0.000	0.000	0.000	0.000	0.000	0.000
518	A	655	GLY	0	0.028	0.020	54.576	0.000	0.000	0.000	0.000	0.000	0.000
519	A	656	GLY	0	-0.023	-0.013	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	657	GLN	0	0.020	0.019	44.998	0.000	0.000	0.000	0.000	0.000	0.000
521	A	658	GLN	0	-0.026	-0.011	46.665	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	659	LEU	0	0.019	0.025	42.497	0.001	0.001	0.000	0.000	0.000	0.000
523	A	660	VAL	0	-0.036	-0.029	45.581	0.000	0.000	0.000	0.000	0.000	0.000
524	A	661	ALA	0	-0.005	-0.020	46.642	0.000	0.000	0.000	0.000	0.000	0.000
525	A	662	LEU	0	0.034	0.020	42.066	0.000	0.000	0.000	0.000	0.000	0.000
526	A	663	THR	0	-0.007	0.000	44.273	0.000	0.000	0.000	0.000	0.000	0.000
527	A	664	PHE	0	0.026	0.009	41.137	0.000	0.000	0.000	0.000	0.000	0.000
528	A	665	THR	0	0.000	0.000	41.953	0.002	0.002	0.000	0.000	0.000	0.000
529	A	666	TYR	0	-0.020	-0.023	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	667	GLN	0	-0.013	-0.017	37.489	0.002	0.002	0.000	0.000	0.000	0.000
531	A	668	ASP	-1	-0.846	-0.896	41.923	-0.018	-0.018	0.000	0.000	0.000	0.000
532	A	669	GLY	0	-0.011	-0.004	45.017	0.001	0.001	0.000	0.000	0.000	0.000
533	A	670	ARG	1	0.813	0.906	45.963	0.021	0.021	0.000	0.000	0.000	0.000
534	A	671	GLN	0	0.018	-0.002	46.458	0.000	0.000	0.000	0.000	0.000	0.000
535	A	672	GLN	0	-0.001	-0.009	47.400	0.000	0.000	0.000	0.000	0.000	0.000
536	A	673	THR	0	-0.015	0.000	47.398	0.000	0.000	0.000	0.000	0.000	0.000
537	A	674	VAL	0	0.008	0.022	47.210	0.000	0.000	0.000	0.000	0.000	0.000
538	A	675	GLY	0	0.069	0.029	49.086	0.000	0.000	0.000	0.000	0.000	0.000
539	A	676	SER	0	-0.008	0.006	51.226	0.001	0.001	0.000	0.000	0.000	0.000
540	A	677	LYS	1	0.931	0.964	47.056	0.007	0.007	0.000	0.000	0.000	0.000
541	A	678	ALA	0	0.001	-0.011	51.853	0.001	0.001	0.000	0.000	0.000	0.000
542	A	679	TYR	0	-0.031	-0.007	54.059	0.000	0.000	0.000	0.000	0.000	0.000
543	A	680	VAL	0	-0.034	-0.014	49.296	0.000	0.000	0.000	0.000	0.000	0.000
544	A	681	THR	0	-0.001	0.011	52.475	0.000	0.000	0.000	0.000	0.000	0.000
545	A	682	ASN	0	-0.111	-0.098	48.279	0.000	0.000	0.000	0.000	0.000	0.000
546	A	683	ALA	0	-0.035	-0.001	47.340	0.000	0.000	0.000	0.000	0.000	0.000
547	A	684	HIS	0	0.009	-0.003	38.754	0.002	0.002	0.000	0.000	0.000	0.000
548	A	685	GLU	-1	-0.956	-0.986	42.308	-0.006	-0.006	0.000	0.000	0.000	0.000
549	A	686	ASP	-1	-0.875	-0.929	37.483	-0.005	-0.005	0.000	0.000	0.000	0.000
550	A	687	ARG	1	0.949	0.956	37.260	0.008	0.008	0.000	0.000	0.000	0.000
551	A	688	PHE	0	-0.006	-0.009	31.128	0.001	0.001	0.000	0.000	0.000	0.000
552	A	689	ASP	-1	-0.919	-0.969	33.418	-0.013	-0.013	0.000	0.000	0.000	0.000
553	A	690	LEU	0	-0.063	-0.031	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	691	PRO	0	-0.009	-0.010	28.994	0.002	0.002	0.000	0.000	0.000	0.000
555	A	692	ASP	-1	-0.898	-0.953	31.354	-0.032	-0.032	0.000	0.000	0.000	0.000
556	A	693	ALA	0	-0.055	-0.029	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	694	ALA	0	0.037	0.042	31.527	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	695	LYS	1	0.858	0.935	32.639	0.051	0.051	0.000	0.000	0.000	0.000
559	A	696	ILE	0	0.039	0.015	33.055	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	697	THR	0	-0.043	-0.024	30.973	0.002	0.002	0.000	0.000	0.000	0.000
561	A	698	GLN	0	-0.041	-0.055	32.276	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	699	LEU	0	-0.031	-0.005	34.715	0.002	0.002	0.000	0.000	0.000	0.000
563	A	700	LYS	1	0.874	0.944	30.015	0.048	0.048	0.000	0.000	0.000	0.000
564	A	701	ILE	0	-0.005	-0.003	36.268	0.002	0.002	0.000	0.000	0.000	0.000
565	A	702	TRP	0	0.025	0.027	33.604	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	703	ALA	0	0.060	0.027	40.471	0.001	0.001	0.000	0.000	0.000	0.000
567	A	704	ASP	-1	-0.828	-0.887	44.197	-0.011	-0.011	0.000	0.000	0.000	0.000
568	A	705	ASP	-1	-0.941	-0.988	46.948	-0.015	-0.015	0.000	0.000	0.000	0.000
569	A	706	TRP	0	-0.058	-0.019	50.188	0.000	0.000	0.000	0.000	0.000	0.000
570	A	707	LEU	0	-0.009	-0.015	49.079	0.000	0.000	0.000	0.000	0.000	0.000
571	A	708	VAL	0	0.007	0.002	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	709	LYS	1	0.823	0.909	42.371	0.010	0.010	0.000	0.000	0.000	0.000
573	A	710	GLY	0	0.052	0.027	39.676	0.002	0.002	0.000	0.000	0.000	0.000
574	A	711	VAL	0	-0.036	-0.009	38.225	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	712	GLN	0	-0.034	-0.012	29.791	0.001	0.001	0.000	0.000	0.000	0.000
576	A	713	PHE	0	0.036	-0.007	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	714	ASP	-1	-0.838	-0.901	29.748	-0.050	-0.050	0.000	0.000	0.000	0.000
578	A	715	LEU	0	-0.010	-0.029	29.158	0.001	0.001	0.000	0.000	0.000	0.000
579	A	716	ASN	-1	-0.898	-0.921	25.670	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:135:ACE )