FMO DATABASE

FMODB ID: LN8J9

Calculation Name: 3O44-A-Xray372

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: 2023-09-24

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	OptAll
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	578
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10853940.503563
FMO2-HF: Nuclear repulsion	10628908.628417
FMO2-HF: Total energy	-225031.875146
FMO2-MP2: Total energy	-225696.394425

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:136:THR)

Summations of interaction energy for fragment #1(A:136:THR)

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.
-16.4	-9.61	5.953	-4.916	-7.825	-0.017

Interaction energy analysis for fragmet #1(A:136:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.010

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	138	THR	0	0.020	0.033	3.460	-3.205	-0.111	-0.002	-1.634	-1.458	0.003
4	A	139	LEU	0	0.009	0.010	5.456	0.718	0.786	-0.001	-0.002	-0.065	0.000
5	A	140	PRO	0	-0.056	0.005	6.783	0.696	0.696	0.000	0.000	0.000	0.000
6	A	141	HIS	1	0.829	0.879	7.900	-2.220	-2.220	0.000	0.000	0.000	0.000
7	A	142	VAL	0	0.052	0.052	10.465	0.048	0.048	0.000	0.000	0.000	0.000
8	A	143	ALA	0	-0.022	-0.024	13.143	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	144	PHE	0	0.011	0.012	14.738	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	145	TYR	0	0.024	0.006	17.890	0.029	0.029	0.000	0.000	0.000	0.000
11	A	146	ILE	0	0.006	0.007	21.393	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	147	SER	0	0.023	0.003	25.011	0.007	0.007	0.000	0.000	0.000	0.000
13	A	148	VAL	0	-0.003	0.011	27.587	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	149	ASN	0	0.003	0.008	30.376	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	150	ARG	1	0.791	0.864	33.572	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	151	ALA	0	0.073	0.052	37.371	0.001	0.001	0.000	0.000	0.000	0.000
17	A	152	ILE	0	-0.046	-0.025	40.254	0.000	0.000	0.000	0.000	0.000	0.000
18	A	153	SER	0	0.039	0.005	43.456	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	154	ASP	-1	-0.864	-0.952	46.838	0.067	0.067	0.000	0.000	0.000	0.000
20	A	155	GLU	-1	-0.832	-0.890	50.136	0.060	0.060	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.730	-0.826	44.771	0.087	0.087	0.000	0.000	0.000	0.000
22	A	157	CYS	0	-0.042	-0.021	47.180	0.007	0.007	0.000	0.000	0.000	0.000
23	A	158	THR	0	-0.075	-0.038	49.652	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	159	PHE	0	-0.014	0.001	50.066	0.001	0.001	0.000	0.000	0.000	0.000
25	A	160	ASN	0	0.007	-0.015	55.753	0.000	0.000	0.000	0.000	0.000	0.000
26	A	161	ASN	0	-0.040	-0.019	58.941	0.004	0.004	0.000	0.000	0.000	0.000
27	A	162	SER	0	-0.071	-0.050	60.822	0.000	0.000	0.000	0.000	0.000	0.000
28	A	163	TRP	0	-0.014	-0.028	59.753	0.000	0.000	0.000	0.000	0.000	0.000
29	A	164	LEU	0	-0.005	-0.017	62.705	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	165	TRP	0	-0.021	-0.016	66.040	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	166	LYS	1	0.861	0.950	62.173	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	167	ASN	0	0.022	0.008	64.131	0.001	0.001	0.000	0.000	0.000	0.000
33	A	168	GLU	-1	-0.817	-0.866	66.679	0.040	0.040	0.000	0.000	0.000	0.000
34	A	169	LYS	1	0.800	0.899	65.026	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	170	GLY	0	0.057	0.044	63.840	0.001	0.001	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.017	-0.012	58.302	0.001	0.001	0.000	0.000	0.000	0.000
37	A	172	ARG	1	0.766	0.848	56.025	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	173	PRO	0	0.095	0.053	51.840	0.001	0.001	0.000	0.000	0.000	0.000
39	A	174	PHE	0	-0.076	-0.035	52.458	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	176	LYS	1	0.879	0.929	47.812	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	177	ASP	-1	-0.810	-0.890	43.819	0.077	0.077	0.000	0.000	0.000	0.000
42	A	178	ALA	0	0.004	0.014	42.755	0.005	0.005	0.000	0.000	0.000	0.000
43	A	179	ASN	0	-0.012	-0.033	36.060	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	180	ILE	0	-0.027	-0.001	34.311	0.005	0.005	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.026	-0.001	32.516	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	182	LEU	0	-0.049	-0.008	29.877	0.005	0.005	0.000	0.000	0.000	0.000
47	A	183	ILE	0	-0.014	-0.023	23.877	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	184	TYR	0	-0.004	-0.015	24.870	0.021	0.021	0.000	0.000	0.000	0.000
49	A	185	ARG	1	0.871	0.929	17.574	-0.538	-0.538	0.000	0.000	0.000	0.000
50	A	186	VAL	0	-0.027	-0.013	19.719	0.000	0.000	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.025	-0.014	15.052	0.165	0.165	0.000	0.000	0.000	0.000
52	A	188	LEU	0	0.036	0.021	15.486	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.767	-0.853	13.324	1.188	1.188	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.815	0.878	13.413	-0.586	-0.586	0.000	0.000	0.000	0.000
55	A	191	SER	0	-0.047	-0.056	14.348	0.134	0.134	0.000	0.000	0.000	0.000
56	A	192	LEU	0	-0.022	-0.005	14.474	0.031	0.031	0.000	0.000	0.000	0.000
57	A	193	GLN	0	0.022	-0.017	7.355	0.314	0.314	0.000	0.000	0.000	0.000
58	A	194	TYR	0	-0.008	-0.009	10.621	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	195	GLY	0	0.031	0.021	12.079	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	196	ILE	0	-0.044	-0.008	12.267	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	197	VAL	0	0.001	-0.007	15.697	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	198	GLY	0	0.003	0.000	19.541	0.003	0.003	0.000	0.000	0.000	0.000
63	A	199	SER	0	-0.002	0.010	18.236	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	200	ALA	0	0.019	0.007	20.532	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.057	-0.018	18.429	0.003	0.003	0.000	0.000	0.000	0.000
66	A	202	PRO	0	0.023	-0.002	20.689	0.001	0.001	0.000	0.000	0.000	0.000
67	A	203	ASP	-1	-0.778	-0.840	18.409	0.434	0.434	0.000	0.000	0.000	0.000
68	A	204	ALA	0	-0.023	-0.013	19.156	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	205	LYS	1	0.776	0.905	18.277	-0.206	-0.206	0.000	0.000	0.000	0.000
70	A	206	ILE	0	-0.029	-0.026	17.483	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	207	VAL	0	0.044	0.023	18.405	0.040	0.040	0.000	0.000	0.000	0.000
72	A	208	ARG	1	0.778	0.867	15.029	-0.871	-0.871	0.000	0.000	0.000	0.000
73	A	209	ILE	0	0.026	0.017	20.612	0.013	0.013	0.000	0.000	0.000	0.000
74	A	210	SER	0	-0.055	-0.022	21.497	0.007	0.007	0.000	0.000	0.000	0.000
75	A	211	LEU	0	0.011	0.024	23.862	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	212	ASP	-1	-0.767	-0.896	21.619	0.459	0.459	0.000	0.000	0.000	0.000
77	A	213	ASP	-1	-0.820	-0.904	24.193	0.294	0.294	0.000	0.000	0.000	0.000
78	A	214	ASP	-1	-0.887	-0.914	18.702	0.546	0.546	0.000	0.000	0.000	0.000
79	A	215	SER	0	-0.115	-0.074	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	216	THR	0	0.047	0.020	23.464	0.003	0.003	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.005	-0.001	26.955	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	218	ALA	0	-0.002	-0.001	28.601	0.002	0.002	0.000	0.000	0.000	0.000
83	A	219	GLY	0	0.020	0.021	32.058	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	220	ILE	0	-0.080	-0.041	33.984	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	221	HIS	1	0.787	0.880	37.421	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	222	LEU	0	-0.028	-0.016	40.744	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	223	ASN	0	0.019	-0.006	44.429	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	224	ASP	-1	-0.821	-0.907	44.387	0.095	0.095	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.048	-0.022	46.531	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	LEU	0	-0.013	0.005	49.237	0.000	0.000	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.031	0.023	52.129	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	228	TYR	0	-0.004	-0.013	55.816	0.001	0.001	0.000	0.000	0.000	0.000
93	A	229	ARG	1	0.937	0.983	58.465	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	230	GLN	0	0.005	0.009	61.575	0.001	0.001	0.000	0.000	0.000	0.000
95	A	231	PHE	0	-0.008	-0.014	62.199	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.037	-0.001	67.220	0.001	0.001	0.000	0.000	0.000	0.000
97	A	233	ALA	0	-0.012	0.005	70.498	0.000	0.000	0.000	0.000	0.000	0.000
98	A	234	SER	0	-0.047	-0.037	73.036	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	235	TYR	0	0.017	0.020	73.151	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	236	THR	0	0.022	0.004	77.553	0.000	0.000	0.000	0.000	0.000	0.000
101	A	237	THR	0	0.010	0.006	75.443	0.000	0.000	0.000	0.000	0.000	0.000
102	A	238	LEU	0	-0.041	-0.011	78.889	0.000	0.000	0.000	0.000	0.000	0.000
103	A	239	ASP	-1	-0.777	-0.881	77.389	0.040	0.040	0.000	0.000	0.000	0.000
104	A	240	ALA	0	0.026	0.012	74.553	0.000	0.000	0.000	0.000	0.000	0.000
105	A	241	TYR	0	0.020	0.014	67.403	0.001	0.001	0.000	0.000	0.000	0.000
106	A	242	PHE	0	-0.039	-0.026	71.345	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	243	ARG	1	0.827	0.916	68.697	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	244	GLU	-1	-0.693	-0.813	63.307	0.054	0.054	0.000	0.000	0.000	0.000
109	A	245	TRP	0	-0.026	-0.020	61.640	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	246	SER	0	0.012	0.009	58.641	0.002	0.002	0.000	0.000	0.000	0.000
111	A	247	THR	0	0.008	0.012	54.041	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	248	ASP	-1	-0.811	-0.904	52.263	0.067	0.067	0.000	0.000	0.000	0.000
113	A	249	ALA	0	-0.036	-0.024	49.589	0.002	0.002	0.000	0.000	0.000	0.000
114	A	250	ILE	0	-0.012	0.001	46.980	0.002	0.002	0.000	0.000	0.000	0.000
115	A	251	ALA	0	0.028	0.021	43.073	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	GLN	0	-0.001	0.001	45.061	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	253	ASP	-1	-0.802	-0.888	42.209	0.125	0.125	0.000	0.000	0.000	0.000
118	A	254	TYR	0	0.021	0.000	37.936	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	255	ARG	1	0.870	0.934	37.636	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	256	PHE	0	0.028	0.017	32.496	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	257	VAL	0	-0.019	-0.021	33.963	0.002	0.002	0.000	0.000	0.000	0.000
122	A	258	PHE	0	0.044	0.022	28.141	0.006	0.006	0.000	0.000	0.000	0.000
123	A	259	ASN	0	0.010	-0.011	31.369	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	260	ALA	0	0.022	0.029	29.191	0.003	0.003	0.000	0.000	0.000	0.000
125	A	261	SER	0	-0.008	-0.006	30.670	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	262	ASN	0	0.005	-0.001	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	263	ASN	0	0.020	-0.006	30.885	0.010	0.010	0.000	0.000	0.000	0.000
128	A	264	LYS	1	0.813	0.917	27.217	-0.157	-0.157	0.000	0.000	0.000	0.000
129	A	265	ALA	0	-0.005	0.014	26.569	0.019	0.019	0.000	0.000	0.000	0.000
130	A	266	GLN	0	-0.008	-0.017	27.177	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	267	ILE	0	-0.018	-0.006	27.086	0.029	0.029	0.000	0.000	0.000	0.000
132	A	268	LEU	0	-0.070	-0.026	22.818	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	269	LYS	1	0.942	0.961	21.463	-0.488	-0.488	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.004	-0.003	26.625	0.002	0.002	0.000	0.000	0.000	0.000
135	A	271	PHE	0	-0.033	-0.003	26.688	0.000	0.000	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.116	0.037	28.545	0.001	0.001	0.000	0.000	0.000	0.000
137	A	273	VAL	0	0.002	0.016	29.190	0.002	0.002	0.000	0.000	0.000	0.000
138	A	274	ASP	-1	-0.838	-0.902	31.503	0.177	0.177	0.000	0.000	0.000	0.000
139	A	275	ASN	0	-0.032	-0.026	35.190	0.000	0.000	0.000	0.000	0.000	0.000
140	A	276	ILE	0	0.017	0.011	38.428	0.002	0.002	0.000	0.000	0.000	0.000
141	A	277	ASN	0	0.017	0.013	39.861	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	278	GLU	-1	-0.791	-0.891	41.873	0.134	0.134	0.000	0.000	0.000	0.000
143	A	279	LYS	1	0.773	0.881	42.831	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	280	PHE	0	0.019	0.008	46.432	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	281	GLU	-1	-0.819	-0.864	50.180	0.087	0.087	0.000	0.000	0.000	0.000
146	A	282	ARG	1	0.833	0.866	52.129	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	283	LYS	1	0.884	0.936	55.376	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	284	GLU	-1	-0.822	-0.886	58.912	0.073	0.073	0.000	0.000	0.000	0.000
149	A	285	VAL	0	0.009	0.014	62.202	0.000	0.000	0.000	0.000	0.000	0.000
150	A	286	SER	0	-0.013	-0.013	65.032	0.000	0.000	0.000	0.000	0.000	0.000
151	A	287	GLY	0	0.023	0.019	68.826	0.001	0.001	0.000	0.000	0.000	0.000
152	A	288	PHE	0	-0.012	-0.014	71.729	0.000	0.000	0.000	0.000	0.000	0.000
153	A	289	GLU	-1	-0.809	-0.870	75.402	0.040	0.040	0.000	0.000	0.000	0.000
154	A	290	LEU	0	-0.012	0.006	77.901	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	291	GLY	0	0.011	0.007	81.237	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	VAL	0	-0.029	-0.021	83.543	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	293	THR	0	-0.061	-0.047	86.701	0.001	0.001	0.000	0.000	0.000	0.000
158	A	294	GLY	0	-0.002	0.005	89.144	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.013	-0.014	91.998	0.000	0.000	0.000	0.000	0.000	0.000
160	A	296	VAL	0	-0.015	-0.011	94.517	0.000	0.000	0.000	0.000	0.000	0.000
161	A	297	GLU	-1	-0.816	-0.865	97.374	0.025	0.025	0.000	0.000	0.000	0.000
162	A	298	VAL	0	0.010	-0.006	99.695	0.000	0.000	0.000	0.000	0.000	0.000
163	A	299	SER	0	-0.017	-0.024	102.694	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	GLY	0	-0.025	-0.025	104.989	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	ASP	-1	-0.894	-0.933	105.946	0.022	0.022	0.000	0.000	0.000	0.000
166	A	302	GLY	0	0.060	0.033	106.823	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	PRO	0	-0.051	-0.016	104.341	0.000	0.000	0.000	0.000	0.000	0.000
168	A	304	LYS	1	0.789	0.874	100.638	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	305	ALA	0	-0.013	-0.014	98.910	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	LYS	1	0.862	0.933	90.622	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	307	LEU	0	0.015	0.004	92.111	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLU	-1	-0.801	-0.864	87.455	0.033	0.033	0.000	0.000	0.000	0.000
173	A	309	ALA	0	0.016	-0.003	87.763	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	ARG	1	0.819	0.897	82.171	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	311	ALA	0	0.032	-0.005	81.665	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	SER	0	-0.012	0.003	77.888	0.000	0.000	0.000	0.000	0.000	0.000
177	A	313	TYR	0	-0.005	-0.024	71.432	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	THR	0	-0.042	-0.026	70.423	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	GLN	0	0.044	0.025	68.240	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	316	SER	0	-0.026	-0.003	65.423	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	ARG	1	0.960	0.967	58.543	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	318	TRP	0	-0.006	0.006	58.545	0.000	0.000	0.000	0.000	0.000	0.000
183	A	319	LEU	0	-0.052	-0.038	54.007	0.001	0.001	0.000	0.000	0.000	0.000
184	A	320	THR	0	-0.013	-0.012	51.731	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	321	TYR	0	-0.023	-0.012	49.224	0.001	0.001	0.000	0.000	0.000	0.000
186	A	322	ASN	0	-0.023	-0.012	45.183	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	323	THR	0	-0.058	-0.044	46.450	0.000	0.000	0.000	0.000	0.000	0.000
188	A	324	GLN	0	0.041	0.016	39.019	0.004	0.004	0.000	0.000	0.000	0.000
189	A	325	ASP	-1	-0.752	-0.839	43.440	0.112	0.112	0.000	0.000	0.000	0.000
190	A	326	TYR	0	-0.013	-0.038	40.825	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.839	0.915	41.024	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	328	ILE	0	0.006	0.006	34.876	0.000	0.000	0.000	0.000	0.000	0.000
193	A	329	GLU	-1	-0.833	-0.880	38.498	0.128	0.128	0.000	0.000	0.000	0.000
194	A	330	ARG	1	0.844	0.902	31.318	-0.220	-0.220	0.000	0.000	0.000	0.000
195	A	331	ASN	0	-0.028	-0.019	37.091	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	332	ALA	0	0.037	0.011	35.739	0.006	0.006	0.000	0.000	0.000	0.000
197	A	333	LYS	1	0.913	0.971	36.725	-0.161	-0.161	0.000	0.000	0.000	0.000
198	A	334	ASN	0	0.030	0.009	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	335	ALA	0	0.039	0.021	32.847	0.009	0.009	0.000	0.000	0.000	0.000
200	A	336	GLN	0	0.044	0.030	31.535	0.020	0.020	0.000	0.000	0.000	0.000
201	A	337	ALA	0	-0.029	-0.002	31.931	0.008	0.008	0.000	0.000	0.000	0.000
202	A	338	VAL	0	-0.015	0.001	31.056	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	339	SER	0	-0.007	-0.004	33.914	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	340	PHE	0	0.009	0.010	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	341	THR	0	-0.020	-0.012	35.498	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	342	TRP	0	0.052	0.036	32.365	0.001	0.001	0.000	0.000	0.000	0.000
207	A	343	ASN	0	-0.022	-0.047	39.395	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.823	0.917	43.167	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	345	GLN	0	0.001	0.002	45.766	0.002	0.002	0.000	0.000	0.000	0.000
210	A	346	GLN	0	0.007	0.014	47.440	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	347	TYR	0	0.011	-0.014	49.045	0.000	0.000	0.000	0.000	0.000	0.000
212	A	348	ALA	0	0.022	0.030	49.683	0.000	0.000	0.000	0.000	0.000	0.000
213	A	349	THR	0	-0.009	0.003	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	350	ALA	0	0.087	0.050	54.139	0.000	0.000	0.000	0.000	0.000	0.000
215	A	351	GLU	-1	-0.783	-0.865	56.695	0.060	0.060	0.000	0.000	0.000	0.000
216	A	352	SER	0	-0.089	-0.055	54.534	0.001	0.001	0.000	0.000	0.000	0.000
217	A	353	LEU	0	0.044	0.020	52.338	0.001	0.001	0.000	0.000	0.000	0.000
218	A	354	LEU	0	-0.020	0.018	56.419	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	355	ASN	0	-0.045	-0.027	59.956	0.000	0.000	0.000	0.000	0.000	0.000
220	A	356	ARG	1	0.883	0.938	61.774	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	357	SER	0	0.046	0.031	65.088	0.000	0.000	0.000	0.000	0.000	0.000
222	A	358	THR	0	0.019	-0.017	66.938	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	359	ASP	-1	-0.785	-0.859	69.864	0.048	0.048	0.000	0.000	0.000	0.000
224	A	360	ALA	0	0.045	0.041	72.501	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	361	LEU	0	0.005	-0.004	74.563	0.001	0.001	0.000	0.000	0.000	0.000
226	A	362	TRP	0	0.038	0.013	75.450	0.000	0.000	0.000	0.000	0.000	0.000
227	A	363	VAL	0	-0.049	-0.006	70.388	0.000	0.000	0.000	0.000	0.000	0.000
228	A	364	ASN	0	-0.005	-0.012	68.936	0.000	0.000	0.000	0.000	0.000	0.000
229	A	365	THR	0	-0.003	-0.007	65.963	0.000	0.000	0.000	0.000	0.000	0.000
230	A	366	TYR	0	0.035	0.016	57.083	0.000	0.000	0.000	0.000	0.000	0.000
231	A	367	PRO	0	-0.024	0.003	62.879	0.001	0.001	0.000	0.000	0.000	0.000
232	A	368	VAL	0	0.016	0.004	57.113	0.001	0.001	0.000	0.000	0.000	0.000
233	A	369	ASP	-1	-0.828	-0.905	56.552	0.071	0.071	0.000	0.000	0.000	0.000
234	A	370	VAL	0	0.044	0.008	52.869	0.003	0.003	0.000	0.000	0.000	0.000
235	A	371	ASN	0	-0.034	-0.019	52.239	0.003	0.003	0.000	0.000	0.000	0.000
236	A	372	ARG	1	0.745	0.863	50.901	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	373	ILE	0	-0.033	-0.002	48.731	0.004	0.004	0.000	0.000	0.000	0.000
238	A	374	SER	0	0.024	-0.020	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	375	PRO	0	0.080	0.026	43.078	0.001	0.001	0.000	0.000	0.000	0.000
240	A	376	LEU	0	-0.002	0.013	38.256	0.002	0.002	0.000	0.000	0.000	0.000
241	A	377	SER	0	-0.009	0.008	41.513	0.005	0.005	0.000	0.000	0.000	0.000
242	A	378	TYR	0	-0.019	-0.018	43.649	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	379	ALA	0	0.046	0.045	42.811	0.000	0.000	0.000	0.000	0.000	0.000
244	A	380	SER	0	-0.010	0.002	36.471	0.003	0.003	0.000	0.000	0.000	0.000
245	A	381	PHE	0	0.000	0.010	35.559	0.001	0.001	0.000	0.000	0.000	0.000
246	A	382	VAL	0	0.045	0.015	31.087	0.001	0.001	0.000	0.000	0.000	0.000
247	A	383	PRO	0	-0.052	0.000	31.407	0.002	0.002	0.000	0.000	0.000	0.000
248	A	384	LYS	1	0.821	0.884	27.516	-0.270	-0.270	0.000	0.000	0.000	0.000
249	A	385	MET	0	-0.066	-0.021	27.903	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	386	ASP	-1	-0.883	-0.945	22.568	0.494	0.494	0.000	0.000	0.000	0.000
251	A	387	VAL	0	-0.021	-0.011	24.776	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	388	ILE	0	-0.017	0.001	21.071	0.027	0.027	0.000	0.000	0.000	0.000
253	A	389	TYR	0	0.004	-0.019	23.301	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	390	LYS	1	0.894	0.945	22.473	-0.222	-0.222	0.000	0.000	0.000	0.000
255	A	391	ALA	0	0.056	0.034	22.774	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	392	SER	0	-0.004	-0.025	22.989	0.025	0.025	0.000	0.000	0.000	0.000
257	A	393	ALA	0	0.049	0.014	20.580	0.009	0.009	0.000	0.000	0.000	0.000
258	A	394	THR	0	-0.014	-0.011	20.778	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	395	GLU	-1	-0.898	-0.894	23.268	0.166	0.166	0.000	0.000	0.000	0.000
260	A	396	THR	0	0.002	-0.017	22.796	0.005	0.005	0.000	0.000	0.000	0.000
261	A	397	GLY	0	0.021	0.020	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	398	SER	0	-0.015	-0.048	24.516	0.017	0.017	0.000	0.000	0.000	0.000
263	A	399	THR	0	-0.071	-0.031	25.622	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	400	ASP	-1	-0.794	-0.866	26.178	0.189	0.189	0.000	0.000	0.000	0.000
265	A	401	PHE	0	-0.011	-0.014	24.474	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	402	ILE	0	0.027	0.010	27.950	0.002	0.002	0.000	0.000	0.000	0.000
267	A	403	ILE	0	-0.010	-0.005	26.299	0.008	0.008	0.000	0.000	0.000	0.000
268	A	404	ASP	-1	-0.780	-0.852	31.008	0.145	0.145	0.000	0.000	0.000	0.000
269	A	405	SER	0	-0.016	-0.005	32.635	0.012	0.012	0.000	0.000	0.000	0.000
270	A	406	SER	0	-0.010	-0.002	35.005	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	407	VAL	0	0.046	0.022	38.551	0.006	0.006	0.000	0.000	0.000	0.000
272	A	408	ASN	0	-0.074	-0.047	41.226	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	409	ILE	0	0.034	0.029	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	410	ARG	1	0.814	0.869	46.994	-0.084	-0.084	0.000	0.000	0.000	0.000
275	A	411	PRO	0	0.024	0.036	50.191	0.001	0.001	0.000	0.000	0.000	0.000
276	A	412	ILE	0	0.000	0.001	51.839	0.000	0.000	0.000	0.000	0.000	0.000
277	A	413	TYR	0	-0.036	-0.030	55.346	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	414	ASN	0	0.009	-0.010	58.854	0.002	0.002	0.000	0.000	0.000	0.000
279	A	415	GLY	0	0.023	0.010	61.631	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	416	ALA	0	-0.039	-0.017	65.454	0.001	0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	-0.042	-0.048	68.790	0.000	0.000	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.836	0.915	71.538	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	419	HIS	0	0.006	-0.009	72.220	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	420	TYR	0	-0.014	-0.027	77.091	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	421	TYR	0	-0.011	-0.016	79.019	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	VAL	0	-0.004	-0.008	83.469	0.000	0.000	0.000	0.000	0.000	0.000
287	A	423	VAL	0	-0.012	-0.005	85.549	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	424	GLY	0	-0.008	0.000	83.473	0.000	0.000	0.000	0.000	0.000	0.000
289	A	425	ALA	0	0.020	0.006	80.163	0.000	0.000	0.000	0.000	0.000	0.000
290	A	426	HIS	0	-0.011	0.028	74.232	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	427	GLN	0	0.006	0.012	70.787	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	SER	0	0.007	-0.006	69.872	0.000	0.000	0.000	0.000	0.000	0.000
293	A	429	TYR	0	-0.088	-0.056	65.155	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	430	HIS	1	0.855	0.907	63.848	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	431	GLY	0	0.041	0.005	59.928	0.000	0.000	0.000	0.000	0.000	0.000
296	A	432	PHE	0	-0.066	-0.024	59.827	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	433	GLU	-1	-0.730	-0.854	53.845	0.082	0.082	0.000	0.000	0.000	0.000
298	A	434	ASP	-1	-0.827	-0.915	55.584	0.066	0.066	0.000	0.000	0.000	0.000
299	A	435	THR	0	-0.034	0.001	55.201	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	436	PRO	0	0.003	-0.013	54.953	0.003	0.003	0.000	0.000	0.000	0.000
301	A	437	ARG	1	0.809	0.898	49.458	-0.083	-0.083	0.000	0.000	0.000	0.000
302	A	438	ARG	1	0.820	0.905	47.746	-0.076	-0.076	0.000	0.000	0.000	0.000
303	A	439	ARG	1	0.775	0.862	41.167	-0.118	-0.118	0.000	0.000	0.000	0.000
304	A	440	ILE	0	0.004	0.026	41.430	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	441	THR	0	0.018	-0.026	38.067	0.007	0.007	0.000	0.000	0.000	0.000
306	A	442	LYS	1	0.806	0.915	34.600	-0.125	-0.125	0.000	0.000	0.000	0.000
307	A	443	SER	0	-0.013	-0.038	33.819	0.007	0.007	0.000	0.000	0.000	0.000
308	A	444	ALA	0	-0.009	-0.008	29.206	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	445	SER	0	-0.012	-0.020	28.785	0.000	0.000	0.000	0.000	0.000	0.000
310	A	446	PHE	0	0.048	0.036	22.223	0.004	0.004	0.000	0.000	0.000	0.000
311	A	447	THR	0	0.016	-0.011	24.839	0.000	0.000	0.000	0.000	0.000	0.000
312	A	448	VAL	0	-0.033	-0.012	20.388	0.027	0.027	0.000	0.000	0.000	0.000
313	A	449	ASP	-1	-0.793	-0.880	21.010	0.171	0.171	0.000	0.000	0.000	0.000
314	A	450	TRP	0	0.001	-0.023	20.080	0.043	0.043	0.000	0.000	0.000	0.000
315	A	451	ASP	-1	-0.836	-0.896	19.635	0.175	0.175	0.000	0.000	0.000	0.000
316	A	452	HIS	0	0.025	0.033	13.544	0.005	0.005	0.000	0.000	0.000	0.000
317	A	453	PRO	0	0.084	0.025	12.651	0.057	0.057	0.000	0.000	0.000	0.000
318	A	454	VAL	0	-0.009	0.025	10.887	0.074	0.074	0.000	0.000	0.000	0.000
319	A	455	PHE	0	-0.047	-0.020	12.447	0.130	0.130	0.000	0.000	0.000	0.000
320	A	456	THR	0	-0.004	-0.010	11.832	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	457	GLY	0	0.031	0.011	11.003	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	458	GLY	0	-0.024	-0.014	8.382	0.190	0.190	0.000	0.000	0.000	0.000
323	A	459	ARG	1	0.853	0.912	2.160	-7.816	-7.427	3.340	-1.453	-2.276	0.002
324	A	460	PRO	0	-0.001	-0.003	5.775	-0.639	-0.639	0.000	0.000	0.000	0.000
325	A	461	VAL	0	0.019	0.019	6.303	-0.312	-0.312	0.000	0.000	0.000	0.000
326	A	462	ASN	0	0.046	0.031	8.647	0.139	0.139	0.000	0.000	0.000	0.000
327	A	463	LEU	0	0.011	0.017	11.947	-0.122	-0.122	0.000	0.000	0.000	0.000
328	A	464	GLN	0	0.010	-0.005	14.590	0.137	0.137	0.000	0.000	0.000	0.000
329	A	465	LEU	0	0.021	0.013	16.495	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	466	ALA	0	0.011	0.003	18.122	0.029	0.029	0.000	0.000	0.000	0.000
331	A	467	SER	0	-0.035	-0.041	20.145	0.014	0.014	0.000	0.000	0.000	0.000
332	A	468	PHE	0	-0.022	-0.004	22.628	0.022	0.022	0.000	0.000	0.000	0.000
333	A	469	ASN	0	-0.029	-0.023	21.623	-0.044	-0.044	0.000	0.000	0.000	0.000
334	A	470	ASN	0	0.016	0.003	18.794	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	471	ARG	1	0.932	0.974	19.772	0.285	0.285	0.000	0.000	0.000	0.000
336	A	472	CYS	0	-0.035	0.001	15.712	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	473	ILE	0	0.021	0.016	17.920	0.047	0.047	0.000	0.000	0.000	0.000
338	A	474	GLN	0	-0.013	-0.002	17.916	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	475	VAL	0	-0.014	0.008	19.947	0.007	0.007	0.000	0.000	0.000	0.000
340	A	476	ASP	-1	-0.788	-0.884	22.177	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	477	ALA	0	-0.014	-0.021	24.777	0.003	0.003	0.000	0.000	0.000	0.000
342	A	478	GLN	0	-0.089	-0.048	26.479	0.019	0.019	0.000	0.000	0.000	0.000
343	A	479	GLY	0	0.006	0.000	24.656	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	480	ARG	1	0.776	0.885	25.344	0.079	0.079	0.000	0.000	0.000	0.000
345	A	481	LEU	0	-0.012	-0.006	21.450	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	482	THR	0	-0.042	-0.029	23.619	0.015	0.015	0.000	0.000	0.000	0.000
347	A	483	ALA	0	0.031	0.024	22.390	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	484	ASN	0	-0.003	0.007	21.305	0.017	0.017	0.000	0.000	0.000	0.000
349	A	485	MET	0	-0.007	-0.007	20.640	-0.024	-0.024	0.000	0.000	0.000	0.000
350	A	487	ASP	-1	-0.822	-0.914	16.241	-0.177	-0.177	0.000	0.000	0.000	0.000
351	A	488	SER	0	-0.005	-0.008	11.065	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	489	GLN	0	-0.036	-0.030	11.377	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	490	GLN	0	0.017	0.031	13.795	0.085	0.085	0.000	0.000	0.000	0.000
354	A	491	SER	0	0.050	0.016	14.529	-0.043	-0.043	0.000	0.000	0.000	0.000
355	A	492	ALA	0	-0.029	-0.012	15.568	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	493	GLN	0	-0.024	-0.031	15.568	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	494	SER	0	-0.047	-0.010	11.661	-0.117	-0.117	0.000	0.000	0.000	0.000
358	A	495	PHE	0	0.002	-0.010	11.800	0.111	0.111	0.000	0.000	0.000	0.000
359	A	496	ILE	0	-0.034	-0.011	9.675	-0.147	-0.147	0.000	0.000	0.000	0.000
360	A	497	TYR	0	-0.047	-0.029	10.055	0.058	0.058	0.000	0.000	0.000	0.000
361	A	498	ASP	-1	-0.763	-0.876	10.857	-0.211	-0.211	0.000	0.000	0.000	0.000
362	A	499	GLN	0	0.009	-0.021	12.290	-0.108	-0.108	0.000	0.000	0.000	0.000
363	A	500	LEU	0	-0.097	-0.035	14.703	0.015	0.015	0.000	0.000	0.000	0.000
364	A	501	GLY	0	0.043	0.026	15.051	0.003	0.003	0.000	0.000	0.000	0.000
365	A	502	ARG	1	0.822	0.880	16.085	0.083	0.083	0.000	0.000	0.000	0.000
366	A	503	TYR	0	0.033	0.023	11.841	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	504	VAL	0	-0.007	-0.002	14.620	0.052	0.052	0.000	0.000	0.000	0.000
368	A	505	SER	0	-0.003	0.004	14.716	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	506	ALA	0	-0.008	-0.029	12.404	0.052	0.052	0.000	0.000	0.000	0.000
370	A	507	SER	0	0.026	0.014	14.264	0.058	0.058	0.000	0.000	0.000	0.000
371	A	508	ASN	0	0.016	-0.004	17.494	0.052	0.052	0.000	0.000	0.000	0.000
372	A	509	THR	0	0.024	0.015	15.533	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	510	LYS	1	0.915	0.963	18.267	-0.076	-0.076	0.000	0.000	0.000	0.000
374	A	511	LEU	0	-0.030	0.004	20.676	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	512	CYS	0	-0.060	-0.009	19.359	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	513	LEU	0	0.047	0.027	18.287	0.014	0.014	0.000	0.000	0.000	0.000
377	A	514	ASP	-1	-0.741	-0.850	20.884	-0.151	-0.151	0.000	0.000	0.000	0.000
378	A	515	GLY	0	0.073	0.014	24.126	0.003	0.003	0.000	0.000	0.000	0.000
379	A	516	ALA	0	-0.056	-0.022	25.683	0.006	0.006	0.000	0.000	0.000	0.000
380	A	517	ALA	0	-0.042	-0.023	27.780	0.011	0.011	0.000	0.000	0.000	0.000
381	A	518	LEU	0	0.011	0.026	23.598	0.000	0.000	0.000	0.000	0.000	0.000
382	A	519	ASP	-1	-0.753	-0.867	26.370	-0.120	-0.120	0.000	0.000	0.000	0.000
383	A	520	ALA	0	-0.013	-0.020	25.878	0.004	0.004	0.000	0.000	0.000	0.000
384	A	521	LEU	0	-0.061	-0.013	19.604	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	522	GLN	0	0.026	0.017	23.573	0.036	0.036	0.000	0.000	0.000	0.000
386	A	523	PRO	0	0.017	-0.008	23.913	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	525	ASN	0	-0.036	-0.024	22.778	0.022	0.022	0.000	0.000	0.000	0.000
388	A	526	GLN	0	0.046	0.013	23.068	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	527	ASN	0	-0.027	-0.011	25.251	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	528	LEU	0	0.021	0.004	24.153	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	529	THR	0	0.025	-0.004	23.982	-0.016	-0.016	0.000	0.000	0.000	0.000
392	A	530	GLN	0	-0.070	-0.036	21.563	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	531	ARG	1	0.856	0.952	19.362	0.119	0.119	0.000	0.000	0.000	0.000
394	A	532	TRP	0	0.019	-0.002	17.153	0.003	0.003	0.000	0.000	0.000	0.000
395	A	533	GLU	-1	-0.842	-0.902	16.541	-0.446	-0.446	0.000	0.000	0.000	0.000
396	A	534	TRP	0	-0.008	0.020	12.702	0.022	0.022	0.000	0.000	0.000	0.000
397	A	535	ARG	1	0.872	0.939	16.332	0.362	0.362	0.000	0.000	0.000	0.000
398	A	536	LYS	1	0.823	0.888	15.801	0.481	0.481	0.000	0.000	0.000	0.000
399	A	537	GLY	0	0.022	0.017	16.936	0.049	0.049	0.000	0.000	0.000	0.000
400	A	538	THR	0	-0.038	-0.020	18.154	0.042	0.042	0.000	0.000	0.000	0.000
401	A	539	ASP	-1	-0.810	-0.876	16.776	-0.708	-0.708	0.000	0.000	0.000	0.000
402	A	540	GLU	-1	-0.758	-0.855	18.111	-0.317	-0.317	0.000	0.000	0.000	0.000
403	A	541	LEU	0	-0.008	0.009	15.844	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	542	THR	0	-0.037	-0.031	18.590	0.056	0.056	0.000	0.000	0.000	0.000
405	A	543	ASN	0	0.031	-0.008	20.301	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	544	VAL	0	-0.022	-0.023	20.466	0.015	0.015	0.000	0.000	0.000	0.000
407	A	545	TYR	0	-0.051	-0.017	23.317	0.020	0.020	0.000	0.000	0.000	0.000
408	A	546	SER	0	-0.020	-0.044	26.659	0.008	0.008	0.000	0.000	0.000	0.000
409	A	547	GLY	0	-0.020	0.001	25.158	0.006	0.006	0.000	0.000	0.000	0.000
410	A	548	GLU	-1	-0.919	-0.932	25.584	-0.208	-0.208	0.000	0.000	0.000	0.000
411	A	549	SER	0	-0.067	-0.066	23.226	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	550	LEU	0	0.000	0.000	19.359	0.026	0.026	0.000	0.000	0.000	0.000
413	A	551	GLY	0	-0.014	-0.016	23.039	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	552	HIS	0	-0.003	0.018	22.336	0.014	0.014	0.000	0.000	0.000	0.000
415	A	553	ASP	-1	-0.704	-0.833	26.079	-0.189	-0.189	0.000	0.000	0.000	0.000
416	A	554	LYS	1	0.767	0.869	27.548	0.218	0.218	0.000	0.000	0.000	0.000
417	A	555	GLN	0	-0.089	-0.039	28.633	0.007	0.007	0.000	0.000	0.000	0.000
418	A	556	THR	0	-0.068	-0.059	29.402	0.001	0.001	0.000	0.000	0.000	0.000
419	A	557	GLY	0	-0.023	-0.018	25.400	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	558	GLU	-1	-0.969	-0.974	25.362	-0.162	-0.162	0.000	0.000	0.000	0.000
421	A	559	LEU	0	-0.014	-0.017	22.567	-0.016	-0.016	0.000	0.000	0.000	0.000
422	A	560	GLY	0	0.016	-0.003	26.231	0.021	0.021	0.000	0.000	0.000	0.000
423	A	561	LEU	0	-0.028	-0.008	24.771	-0.029	-0.029	0.000	0.000	0.000	0.000
424	A	562	TYR	0	0.033	0.013	27.232	0.022	0.022	0.000	0.000	0.000	0.000
425	A	563	ALA	0	0.026	0.014	27.876	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	564	SER	0	-0.030	-0.018	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	565	SER	0	0.010	0.017	28.150	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	566	ASN	0	-0.007	-0.003	29.928	0.014	0.014	0.000	0.000	0.000	0.000
429	A	567	ASP	-1	-0.842	-0.923	31.889	-0.182	-0.182	0.000	0.000	0.000	0.000
430	A	568	ALA	0	0.022	0.029	32.951	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	569	VAL	0	-0.002	0.006	28.332	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	570	SER	0	-0.021	-0.024	24.245	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	571	LEU	0	0.049	0.013	23.971	0.004	0.004	0.000	0.000	0.000	0.000
434	A	572	ARG	1	0.782	0.897	18.048	0.508	0.508	0.000	0.000	0.000	0.000
435	A	573	THR	0	-0.025	-0.020	16.662	0.026	0.026	0.000	0.000	0.000	0.000
436	A	574	ILE	0	0.003	-0.005	12.926	-0.046	-0.046	0.000	0.000	0.000	0.000
437	A	575	THR	0	-0.029	-0.026	10.001	0.034	0.034	0.000	0.000	0.000	0.000
438	A	576	ALA	0	0.018	0.007	7.652	-0.223	-0.223	0.000	0.000	0.000	0.000
439	A	577	TYR	0	-0.032	-0.024	2.696	-4.823	-1.584	2.616	-1.827	-4.026	-0.022
440	A	578	THR	0	-0.007	-0.016	5.720	0.153	0.153	0.000	0.000	0.000	0.000
441	A	579	ASP	-1	-0.853	-0.916	7.783	0.359	0.359	0.000	0.000	0.000	0.000
442	A	580	VAL	0	-0.039	-0.020	9.547	0.029	0.029	0.000	0.000	0.000	0.000
443	A	581	PHE	0	-0.059	-0.049	6.792	0.237	0.237	0.000	0.000	0.000	0.000
444	A	582	ASN	0	0.021	0.014	11.532	0.121	0.121	0.000	0.000	0.000	0.000
445	A	583	ALA	0	-0.033	-0.016	14.354	0.010	0.010	0.000	0.000	0.000	0.000
446	A	584	GLN	0	-0.016	0.005	17.486	-0.018	-0.018	0.000	0.000	0.000	0.000
447	A	585	GLU	-1	-0.942	-0.969	21.173	0.189	0.189	0.000	0.000	0.000	0.000
448	A	586	SER	0	-0.081	-0.055	23.310	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	587	SER	0	-0.005	-0.030	26.339	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	588	PRO	0	0.020	0.010	29.925	0.009	0.009	0.000	0.000	0.000	0.000
451	A	589	ILE	0	-0.031	0.002	32.239	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	590	LEU	0	-0.060	-0.020	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	591	GLY	0	0.040	0.009	38.063	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	592	TYR	0	-0.042	-0.034	39.042	0.008	0.008	0.000	0.000	0.000	0.000
455	A	593	THR	0	-0.008	-0.033	35.032	-0.007	-0.007	0.000	0.000	0.000	0.000
456	A	594	GLN	0	-0.059	-0.028	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	595	GLY	0	0.019	0.006	41.709	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	596	LYS	1	0.814	0.910	40.785	-0.067	-0.067	0.000	0.000	0.000	0.000
459	A	597	MET	0	0.001	0.007	32.656	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	598	ASN	0	-0.057	-0.030	37.835	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	599	GLN	0	0.067	0.019	30.818	0.009	0.009	0.000	0.000	0.000	0.000
462	A	600	GLN	0	-0.014	-0.006	35.805	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	601	ARG	1	0.942	0.960	29.077	-0.058	-0.058	0.000	0.000	0.000	0.000
464	A	602	VAL	0	-0.024	0.004	35.287	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	603	GLY	0	0.038	0.022	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	604	GLN	0	0.007	-0.022	37.344	0.002	0.002	0.000	0.000	0.000	0.000
467	A	605	ASP	-1	-0.835	-0.907	39.423	0.020	0.020	0.000	0.000	0.000	0.000
468	A	606	ASN	0	-0.044	-0.024	38.413	0.003	0.003	0.000	0.000	0.000	0.000
469	A	607	ARG	1	0.872	0.953	40.592	-0.021	-0.021	0.000	0.000	0.000	0.000
470	A	608	LEU	0	-0.008	0.006	41.074	0.004	0.004	0.000	0.000	0.000	0.000
471	A	609	TYR	0	-0.034	-0.021	43.483	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	610	VAL	0	-0.011	-0.020	45.826	0.004	0.004	0.000	0.000	0.000	0.000
473	A	611	ARG	1	0.860	0.932	48.155	-0.047	-0.047	0.000	0.000	0.000	0.000
474	A	612	ALA	0	0.003	0.001	50.232	0.003	0.003	0.000	0.000	0.000	0.000
475	A	613	GLY	0	0.015	-0.002	52.265	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	614	ALA	0	-0.049	-0.012	54.523	0.000	0.000	0.000	0.000	0.000	0.000
477	A	615	ALA	0	0.006	0.013	50.249	0.002	0.002	0.000	0.000	0.000	0.000
478	A	616	ILE	0	0.005	0.006	45.915	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.810	-0.907	48.599	0.050	0.050	0.000	0.000	0.000	0.000
480	A	618	ALA	0	-0.017	-0.016	46.911	0.003	0.003	0.000	0.000	0.000	0.000
481	A	619	LEU	0	-0.003	0.001	42.218	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	620	GLY	0	0.061	0.031	42.159	0.003	0.003	0.000	0.000	0.000	0.000
483	A	621	SER	0	-0.045	-0.034	39.280	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	622	ALA	0	0.037	0.011	41.809	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	623	SER	0	-0.050	-0.034	45.066	0.002	0.002	0.000	0.000	0.000	0.000
486	A	624	ASP	-1	-0.886	-0.941	47.599	0.031	0.031	0.000	0.000	0.000	0.000
487	A	625	LEU	0	-0.015	-0.004	42.186	0.002	0.002	0.000	0.000	0.000	0.000
488	A	626	LEU	0	-0.046	-0.006	44.247	0.004	0.004	0.000	0.000	0.000	0.000
489	A	627	VAL	0	-0.014	-0.005	41.684	0.000	0.000	0.000	0.000	0.000	0.000
490	A	628	GLY	0	0.009	-0.013	45.181	0.002	0.002	0.000	0.000	0.000	0.000
491	A	629	GLY	0	0.033	0.044	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	630	ASN	0	-0.063	-0.060	51.054	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	631	GLY	0	0.002	0.017	53.928	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	632	GLY	0	-0.006	0.003	54.658	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	633	SER	0	-0.020	-0.013	55.183	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	634	LEU	0	-0.012	-0.009	51.311	0.002	0.002	0.000	0.000	0.000	0.000
497	A	635	SER	0	-0.017	-0.011	50.796	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	636	SER	0	0.000	-0.007	48.261	0.001	0.001	0.000	0.000	0.000	0.000
499	A	637	VAL	0	0.036	0.039	44.312	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.809	-0.886	43.738	0.018	0.018	0.000	0.000	0.000	0.000
501	A	639	LEU	0	0.014	0.005	38.458	0.003	0.003	0.000	0.000	0.000	0.000
502	A	640	SER	0	-0.039	-0.037	39.044	0.000	0.000	0.000	0.000	0.000	0.000
503	A	641	GLY	0	0.054	0.036	38.304	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	642	VAL	0	-0.062	-0.026	38.531	0.000	0.000	0.000	0.000	0.000	0.000
505	A	643	LYS	1	0.881	0.940	37.395	-0.020	-0.020	0.000	0.000	0.000	0.000
506	A	644	SER	0	0.009	-0.002	37.416	0.003	0.003	0.000	0.000	0.000	0.000
507	A	645	ILE	0	-0.032	-0.006	37.531	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	646	THR	0	0.001	-0.011	39.397	0.006	0.006	0.000	0.000	0.000	0.000
509	A	647	ALA	0	0.018	0.016	41.281	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	648	THR	0	-0.025	-0.029	42.945	0.000	0.000	0.000	0.000	0.000	0.000
511	A	649	SER	0	-0.040	-0.018	43.558	0.001	0.001	0.000	0.000	0.000	0.000
512	A	650	GLY	0	0.062	0.023	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	651	ASP	-1	-0.816	-0.891	47.827	0.077	0.077	0.000	0.000	0.000	0.000
514	A	652	PHE	0	-0.007	-0.018	50.754	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	653	GLN	0	0.007	0.001	52.927	0.000	0.000	0.000	0.000	0.000	0.000
516	A	654	TYR	0	-0.057	-0.031	56.069	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	655	GLY	0	0.017	0.016	55.015	0.000	0.000	0.000	0.000	0.000	0.000
518	A	656	GLY	0	0.005	-0.003	51.181	0.001	0.001	0.000	0.000	0.000	0.000
519	A	657	GLN	0	-0.030	-0.008	45.567	0.002	0.002	0.000	0.000	0.000	0.000
520	A	658	GLN	0	-0.003	0.004	47.078	0.003	0.003	0.000	0.000	0.000	0.000
521	A	659	LEU	0	0.001	0.007	42.679	0.001	0.001	0.000	0.000	0.000	0.000
522	A	660	VAL	0	0.001	-0.010	45.822	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	661	ALA	0	0.016	-0.006	47.247	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	662	LEU	0	0.012	0.007	42.119	0.005	0.005	0.000	0.000	0.000	0.000
525	A	663	THR	0	-0.020	-0.015	44.889	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	664	PHE	0	0.012	0.001	41.091	0.004	0.004	0.000	0.000	0.000	0.000
527	A	665	THR	0	-0.001	-0.008	42.417	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	666	TYR	0	-0.040	-0.024	41.671	0.002	0.002	0.000	0.000	0.000	0.000
529	A	667	GLN	0	-0.029	-0.041	37.028	0.000	0.000	0.000	0.000	0.000	0.000
530	A	668	ASP	-1	-0.789	-0.888	41.426	0.012	0.012	0.000	0.000	0.000	0.000
531	A	669	GLY	0	-0.007	0.009	44.754	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	670	ARG	1	0.767	0.883	44.733	-0.014	-0.014	0.000	0.000	0.000	0.000
533	A	671	GLN	0	0.010	-0.009	46.372	0.004	0.004	0.000	0.000	0.000	0.000
534	A	672	GLN	0	0.028	0.013	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	673	THR	0	-0.024	-0.016	47.768	0.004	0.004	0.000	0.000	0.000	0.000
536	A	674	VAL	0	0.008	0.025	47.210	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	675	GLY	0	0.052	0.029	49.080	0.003	0.003	0.000	0.000	0.000	0.000
538	A	676	SER	0	-0.013	-0.016	51.244	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	677	LYS	1	0.815	0.890	46.826	-0.050	-0.050	0.000	0.000	0.000	0.000
540	A	678	ALA	0	-0.006	0.001	52.053	0.001	0.001	0.000	0.000	0.000	0.000
541	A	679	TYR	0	0.002	0.008	54.467	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	680	VAL	0	-0.044	-0.016	49.740	0.002	0.002	0.000	0.000	0.000	0.000
543	A	681	THR	0	-0.025	0.000	52.448	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	682	ASN	0	-0.062	-0.068	49.337	0.002	0.002	0.000	0.000	0.000	0.000
545	A	683	ALA	0	-0.012	0.008	48.125	0.004	0.004	0.000	0.000	0.000	0.000
546	A	684	HIS	0	-0.018	-0.022	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	685	GLU	-1	-0.781	-0.855	43.577	0.056	0.056	0.000	0.000	0.000	0.000
548	A	686	ASP	-1	-0.767	-0.862	38.309	0.107	0.107	0.000	0.000	0.000	0.000
549	A	687	ARG	1	0.779	0.853	38.286	-0.063	-0.063	0.000	0.000	0.000	0.000
550	A	688	PHE	0	0.019	0.004	31.271	0.008	0.008	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.809	-0.879	34.439	0.053	0.053	0.000	0.000	0.000	0.000
552	A	690	LEU	0	-0.040	-0.015	32.948	0.007	0.007	0.000	0.000	0.000	0.000
553	A	691	PRO	0	0.004	-0.005	28.923	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	692	ASP	-1	-0.835	-0.917	31.402	0.002	0.002	0.000	0.000	0.000	0.000
555	A	693	ALA	0	-0.052	-0.027	32.025	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	694	ALA	0	-0.011	0.018	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	695	LYS	1	0.834	0.922	31.719	-0.030	-0.030	0.000	0.000	0.000	0.000
558	A	696	ILE	0	0.025	0.016	32.052	0.004	0.004	0.000	0.000	0.000	0.000
559	A	697	THR	0	-0.031	-0.035	29.966	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	698	GLN	0	-0.057	-0.030	30.090	-0.008	-0.008	0.000	0.000	0.000	0.000
561	A	699	LEU	0	-0.008	0.009	33.585	0.000	0.000	0.000	0.000	0.000	0.000
562	A	700	LYS	1	0.833	0.921	28.536	-0.142	-0.142	0.000	0.000	0.000	0.000
563	A	701	ILE	0	-0.001	-0.007	35.586	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	702	TRP	0	0.037	0.020	33.242	0.003	0.003	0.000	0.000	0.000	0.000
565	A	703	ALA	0	0.060	0.025	40.372	-0.005	-0.005	0.000	0.000	0.000	0.000
566	A	704	ASP	-1	-0.780	-0.880	44.073	0.073	0.073	0.000	0.000	0.000	0.000
567	A	705	ASP	-1	-0.887	-0.948	46.912	0.068	0.068	0.000	0.000	0.000	0.000
568	A	706	TRP	0	-0.073	-0.033	49.716	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	707	LEU	0	-0.001	-0.011	49.312	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	708	VAL	0	-0.006	-0.001	43.162	0.004	0.004	0.000	0.000	0.000	0.000
571	A	709	LYS	1	0.774	0.885	42.495	-0.076	-0.076	0.000	0.000	0.000	0.000
572	A	710	GLY	0	0.046	0.023	39.969	0.002	0.002	0.000	0.000	0.000	0.000
573	A	711	VAL	0	-0.048	-0.014	38.342	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	712	GLN	0	-0.008	-0.005	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	713	PHE	0	0.041	0.009	34.534	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	714	ASP	-1	-0.765	-0.845	30.031	0.120	0.120	0.000	0.000	0.000	0.000
577	A	715	LEU	0	0.039	0.013	28.712	-0.011	-0.011	0.000	0.000	0.000	0.000
578	A	716	ASN	0	0.023	0.039	24.730	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:THR)