FMO DATABASE

FMODB ID: J2MY9

Calculation Name: 1K25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K25

Chain ID: A

ChEMBL ID:

UniProt ID: O34006

Base Structure: X-ray

Registration Date: 2023-09-26

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	561
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11450553.510771
FMO2-HF: Nuclear repulsion	11235613.057134
FMO2-HF: Total energy	-214940.453636
FMO2-MP2: Total energy	-215568.340167

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:67:GLN)

Summations of interaction energy for fragment #1(A:67:GLN)

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.
-34.06	-33.158	20.995	-10.082	-11.814	-0.104

Interaction energy analysis for fragmet #1(A:67:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.044

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	69	THR	0	0.053	0.008	3.171	-1.308	0.593	0.034	-0.753	-1.182	0.002
4	A	70	ARG	1	0.892	0.961	5.445	0.655	0.655	0.000	0.000	0.000	0.000
5	A	71	THR	0	0.068	0.027	9.212	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	72	VAL	0	-0.091	-0.042	11.332	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	73	PRO	0	-0.013	-0.004	14.920	0.028	0.028	0.000	0.000	0.000	0.000
8	A	74	ALA	0	0.022	-0.001	17.737	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	75	LYS	1	0.764	0.892	20.623	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.772	0.848	24.298	-0.285	-0.285	0.000	0.000	0.000	0.000
11	A	77	GLY	0	-0.014	-0.002	25.933	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	78	THR	0	-0.062	-0.054	28.941	0.003	0.003	0.000	0.000	0.000	0.000
13	A	79	ILE	0	0.024	0.017	32.312	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	80	TYR	0	0.008	-0.003	34.265	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	81	ASP	-1	-0.717	-0.833	38.419	0.088	0.088	0.000	0.000	0.000	0.000
16	A	82	ARG	1	0.744	0.859	41.757	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	83	ASN	0	-0.064	-0.050	44.280	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	84	GLY	0	0.000	-0.008	40.764	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	85	VAL	0	-0.058	-0.008	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	86	PRO	0	0.020	0.007	36.828	0.007	0.007	0.000	0.000	0.000	0.000
21	A	87	ILE	0	-0.069	-0.022	37.523	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.024	0.009	33.292	0.002	0.002	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.876	-0.938	32.208	0.099	0.099	0.000	0.000	0.000	0.000
24	A	90	ASP	-1	-0.839	-0.926	25.989	0.174	0.174	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.002	-0.005	28.596	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.024	-0.004	23.749	0.000	0.000	0.000	0.000	0.000	0.000
27	A	93	SER	0	-0.019	0.005	25.162	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	94	TYR	0	0.047	0.012	22.663	0.006	0.006	0.000	0.000	0.000	0.000
29	A	95	ASN	0	0.003	0.009	21.406	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.004	-0.002	22.420	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	97	TYR	0	0.004	0.008	15.633	0.017	0.017	0.000	0.000	0.000	0.000
32	A	98	ALA	0	0.008	0.001	20.619	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	99	VAL	0	-0.006	0.006	15.068	0.002	0.002	0.000	0.000	0.000	0.000
34	A	181	THR	0	-0.055	-0.048	17.913	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	182	THR	0	-0.035	-0.009	18.809	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	183	SER	0	-0.025	-0.015	19.665	0.027	0.027	0.000	0.000	0.000	0.000
37	A	184	PRO	0	0.047	0.034	20.759	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	185	ASN	0	0.009	-0.017	23.655	0.030	0.030	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.772	0.848	27.015	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	187	SER	0	-0.023	0.011	30.072	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	188	TYR	0	0.030	-0.029	31.910	0.011	0.011	0.000	0.000	0.000	0.000
42	A	189	PRO	0	-0.008	0.004	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	190	ASN	0	-0.056	-0.030	39.420	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	191	GLY	0	0.022	0.019	40.539	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	192	GLN	0	-0.037	0.004	41.115	0.014	0.014	0.000	0.000	0.000	0.000
46	A	193	PHE	0	-0.016	-0.026	41.466	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	194	ALA	0	0.008	-0.002	41.550	0.007	0.007	0.000	0.000	0.000	0.000
48	A	195	SER	0	-0.043	-0.031	39.878	0.005	0.005	0.000	0.000	0.000	0.000
49	A	196	SER	0	-0.011	-0.010	38.671	0.009	0.009	0.000	0.000	0.000	0.000
50	A	197	PHE	0	0.037	0.034	38.567	0.010	0.010	0.000	0.000	0.000	0.000
51	A	198	ILE	0	-0.026	-0.013	35.871	0.008	0.008	0.000	0.000	0.000	0.000
52	A	199	GLY	0	0.019	0.017	34.694	0.012	0.012	0.000	0.000	0.000	0.000
53	A	200	LEU	0	-0.032	-0.019	32.060	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	201	ALA	0	0.003	0.008	27.213	0.021	0.021	0.000	0.000	0.000	0.000
55	A	202	GLN	0	-0.013	0.011	27.036	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	203	LEU	0	-0.013	-0.015	20.824	0.018	0.018	0.000	0.000	0.000	0.000
57	A	204	HIS	0	-0.012	0.006	19.357	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.833	-0.926	16.822	0.620	0.620	0.000	0.000	0.000	0.000
59	A	206	ASN	0	-0.027	-0.007	14.609	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	207	GLU	-1	-0.929	-0.961	14.245	1.029	1.029	0.000	0.000	0.000	0.000
61	A	208	ASP	-1	-0.891	-0.925	10.260	1.910	1.910	0.000	0.000	0.000	0.000
62	A	209	GLY	0	0.020	0.003	12.077	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	210	SER	0	-0.106	-0.065	11.871	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.805	0.884	13.719	-0.550	-0.550	0.000	0.000	0.000	0.000
65	A	212	SER	0	-0.004	-0.007	17.436	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	213	LEU	0	-0.045	-0.008	19.714	0.005	0.005	0.000	0.000	0.000	0.000
67	A	214	LEU	0	0.004	0.022	22.504	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	215	GLY	0	0.006	-0.012	24.483	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	216	THR	0	-0.038	-0.040	27.657	0.016	0.016	0.000	0.000	0.000	0.000
70	A	217	SER	0	0.042	0.013	29.931	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	218	GLY	0	0.072	0.029	33.165	0.002	0.002	0.000	0.000	0.000	0.000
72	A	219	MET	0	-0.031	-0.016	34.055	0.011	0.011	0.000	0.000	0.000	0.000
73	A	220	GLU	-1	-0.727	-0.810	29.948	0.234	0.234	0.000	0.000	0.000	0.000
74	A	221	SER	0	0.009	0.015	29.502	0.031	0.031	0.000	0.000	0.000	0.000
75	A	222	SER	0	-0.029	-0.015	29.725	0.013	0.013	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.011	-0.013	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	224	ASN	0	0.061	0.048	23.880	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	225	SER	0	-0.001	-0.008	24.509	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	226	ILE	0	-0.033	-0.009	25.237	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	227	LEU	0	-0.015	-0.001	27.438	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.021	0.009	22.245	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	229	GLY	0	0.022	0.023	22.600	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	230	THR	0	-0.100	-0.059	17.007	0.047	0.047	0.000	0.000	0.000	0.000
84	A	231	ASP	-1	-0.762	-0.866	15.311	0.463	0.463	0.000	0.000	0.000	0.000
85	A	232	GLY	0	0.007	0.013	14.371	0.070	0.070	0.000	0.000	0.000	0.000
86	A	233	ILE	0	-0.021	-0.024	7.994	0.039	0.039	0.000	0.000	0.000	0.000
87	A	234	ILE	0	-0.031	-0.003	9.195	-0.111	-0.111	0.000	0.000	0.000	0.000
88	A	235	THR	0	-0.001	-0.012	3.700	0.344	0.574	0.004	-0.038	-0.195	0.000
89	A	236	TYR	0	-0.026	-0.018	4.406	-0.089	0.188	-0.001	-0.035	-0.241	0.000
90	A	237	GLU	-1	-0.752	-0.881	1.779	-40.895	-43.119	20.930	-9.067	-9.639	-0.107
91	A	238	LYS	1	0.831	0.928	3.142	3.678	4.243	0.029	-0.167	-0.427	0.001
92	A	239	ASP	-1	-0.748	-0.856	4.282	-2.311	-2.158	-0.001	-0.022	-0.130	0.000
93	A	240	ARG	1	0.936	0.967	6.983	1.450	1.450	0.000	0.000	0.000	0.000
94	A	241	VAL	0	-0.057	-0.038	9.953	0.176	0.176	0.000	0.000	0.000	0.000
95	A	242	GLY	0	-0.063	-0.046	9.586	0.219	0.219	0.000	0.000	0.000	0.000
96	A	243	ASN	0	-0.016	-0.018	7.323	0.156	0.156	0.000	0.000	0.000	0.000
97	A	244	ILE	0	-0.019	0.003	5.284	0.652	0.652	0.000	0.000	0.000	0.000
98	A	245	VAL	0	0.037	0.015	8.478	-0.168	-0.168	0.000	0.000	0.000	0.000
99	A	246	PRO	0	-0.042	-0.026	9.665	0.087	0.087	0.000	0.000	0.000	0.000
100	A	247	GLY	0	0.016	0.006	6.736	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	248	THR	0	-0.085	-0.034	5.922	-0.653	-0.653	0.000	0.000	0.000	0.000
102	A	249	GLU	-1	-0.820	-0.917	6.795	-0.198	-0.198	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.081	-0.036	8.529	0.037	0.037	0.000	0.000	0.000	0.000
104	A	251	VAL	0	0.105	0.032	6.291	0.099	0.099	0.000	0.000	0.000	0.000
105	A	252	SER	0	-0.096	-0.034	9.727	0.235	0.235	0.000	0.000	0.000	0.000
106	A	253	GLN	0	0.038	0.030	12.462	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	254	GLN	0	-0.061	-0.030	13.694	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	255	THR	0	0.003	0.001	16.479	0.013	0.013	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.036	0.000	18.139	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	257	ASP	-1	-0.818	-0.910	21.450	0.171	0.171	0.000	0.000	0.000	0.000
111	A	258	GLY	0	0.006	0.020	23.988	0.003	0.003	0.000	0.000	0.000	0.000
112	A	259	LYS	1	0.808	0.879	25.857	-0.220	-0.220	0.000	0.000	0.000	0.000
113	A	260	ASP	-1	-0.773	-0.829	29.322	0.137	0.137	0.000	0.000	0.000	0.000
114	A	261	VAL	0	0.001	-0.012	32.337	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	262	TYR	0	0.005	0.024	35.078	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	263	THR	0	0.018	-0.017	38.255	0.000	0.000	0.000	0.000	0.000	0.000
117	A	264	THR	0	-0.074	-0.056	40.390	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	265	LEU	0	0.043	0.033	41.703	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	266	SER	0	0.017	0.006	45.024	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	267	SER	0	0.041	-0.007	44.421	0.001	0.001	0.000	0.000	0.000	0.000
121	A	268	PRO	0	-0.020	-0.010	46.513	0.000	0.000	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.050	-0.022	49.909	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	270	GLN	0	0.026	0.005	44.940	0.000	0.000	0.000	0.000	0.000	0.000
124	A	271	SER	0	0.076	0.022	46.583	0.003	0.003	0.000	0.000	0.000	0.000
125	A	272	PHE	0	-0.060	-0.013	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	273	MET	0	0.032	0.011	50.146	0.000	0.000	0.000	0.000	0.000	0.000
127	A	274	GLU	-1	-0.726	-0.821	46.201	0.111	0.111	0.000	0.000	0.000	0.000
128	A	275	THR	0	-0.015	-0.016	49.882	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	276	GLN	0	-0.080	-0.045	52.719	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	277	MET	0	0.000	0.004	50.712	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.768	-0.863	50.096	0.097	0.097	0.000	0.000	0.000	0.000
132	A	279	ALA	0	-0.025	-0.008	53.229	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	280	PHE	0	-0.020	-0.028	55.974	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	281	LEU	0	0.030	0.008	51.645	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	282	GLU	-1	-0.795	-0.885	55.179	0.083	0.083	0.000	0.000	0.000	0.000
136	A	283	LYS	1	0.758	0.875	57.729	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	284	VAL	0	-0.051	-0.031	58.137	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	285	LYS	1	0.832	0.902	55.605	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	286	GLY	0	0.004	-0.003	56.058	0.001	0.001	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.762	0.870	53.456	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	288	TYR	0	0.010	0.017	47.222	0.006	0.006	0.000	0.000	0.000	0.000
142	A	289	MET	0	-0.008	0.023	51.125	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.023	-0.026	49.555	0.008	0.008	0.000	0.000	0.000	0.000
144	A	291	ALA	0	-0.019	0.001	50.630	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	292	THR	0	0.020	0.002	48.725	0.004	0.004	0.000	0.000	0.000	0.000
146	A	293	LEU	0	-0.014	-0.001	50.626	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	294	VAL	0	0.003	-0.007	49.945	0.003	0.003	0.000	0.000	0.000	0.000
148	A	295	SER	0	0.049	0.024	51.179	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	296	ALA	0	0.034	0.009	52.714	0.003	0.003	0.000	0.000	0.000	0.000
150	A	297	LYS	1	0.806	0.879	54.922	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	298	THR	0	-0.094	-0.070	49.384	0.000	0.000	0.000	0.000	0.000	0.000
152	A	299	GLY	0	0.070	0.035	49.751	0.004	0.004	0.000	0.000	0.000	0.000
153	A	300	GLU	-1	-0.796	-0.851	46.231	0.098	0.098	0.000	0.000	0.000	0.000
154	A	301	ILE	0	0.018	0.009	44.834	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	302	LEU	0	0.005	0.018	46.395	0.002	0.002	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.015	-0.011	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	304	THR	0	0.009	0.000	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	305	THR	0	0.012	-0.013	46.224	0.004	0.004	0.000	0.000	0.000	0.000
159	A	306	GLN	0	0.019	0.027	44.017	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	307	ARG	1	0.743	0.851	47.458	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	308	PRO	0	0.068	0.016	45.873	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	309	THR	0	-0.033	-0.043	43.425	0.004	0.004	0.000	0.000	0.000	0.000
163	A	310	PHE	0	0.038	0.024	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	311	ASN	0	0.006	0.001	40.762	0.001	0.001	0.000	0.000	0.000	0.000
165	A	312	ALA	0	0.016	-0.001	37.058	0.007	0.007	0.000	0.000	0.000	0.000
166	A	313	ASP	-1	-0.860	-0.906	35.890	0.137	0.137	0.000	0.000	0.000	0.000
167	A	314	THR	0	0.024	-0.002	35.759	0.011	0.011	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.812	0.898	32.686	-0.174	-0.174	0.000	0.000	0.000	0.000
169	A	316	GLU	-1	-0.860	-0.926	37.552	0.111	0.111	0.000	0.000	0.000	0.000
170	A	317	GLY	0	0.012	0.002	41.184	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	318	ILE	0	-0.044	-0.007	36.281	0.002	0.002	0.000	0.000	0.000	0.000
172	A	319	THR	0	-0.063	-0.062	39.891	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	320	GLU	-1	-0.967	-0.987	38.535	0.194	0.194	0.000	0.000	0.000	0.000
174	A	321	ASP	-1	-0.882	-0.917	39.571	0.162	0.162	0.000	0.000	0.000	0.000
175	A	322	PHE	0	-0.021	-0.003	39.302	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	323	VAL	0	-0.008	-0.012	40.199	0.011	0.011	0.000	0.000	0.000	0.000
177	A	324	TRP	0	0.003	-0.006	34.459	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	325	ARG	1	0.870	0.951	39.654	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.786	-0.910	40.779	0.149	0.149	0.000	0.000	0.000	0.000
180	A	327	ILE	0	-0.006	-0.022	42.686	0.000	0.000	0.000	0.000	0.000	0.000
181	A	328	LEU	0	-0.071	-0.027	44.574	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	329	TYR	0	-0.033	-0.045	37.431	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	330	GLN	0	0.048	0.039	37.870	0.000	0.000	0.000	0.000	0.000	0.000
184	A	331	SER	0	0.017	-0.005	43.392	0.000	0.000	0.000	0.000	0.000	0.000
185	A	332	ASN	0	0.019	0.030	46.943	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	333	TYR	0	-0.059	-0.037	49.499	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	334	GLU	-1	-0.727	-0.846	52.923	0.099	0.099	0.000	0.000	0.000	0.000
188	A	335	PRO	0	-0.001	0.005	55.858	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	336	GLY	0	0.018	0.004	57.564	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	337	SER	0	-0.054	-0.078	61.352	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	338	ALA	0	0.014	0.028	58.677	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	339	MET	0	0.012	0.009	57.038	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	340	LYS	1	0.848	0.931	60.822	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	341	VAL	0	0.016	0.011	61.908	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	342	MET	0	0.014	0.017	58.025	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	343	THR	0	-0.027	-0.030	62.221	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	344	LEU	0	-0.021	-0.001	65.030	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	345	ALA	0	0.031	0.016	63.807	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	346	SER	0	0.007	-0.008	63.262	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	347	SER	0	0.010	0.005	65.606	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	348	ILE	0	-0.027	-0.007	68.958	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	349	ASP	-1	-0.792	-0.873	65.566	0.065	0.065	0.000	0.000	0.000	0.000
203	A	350	ASN	0	-0.033	-0.006	67.986	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	351	ASN	0	-0.057	-0.030	69.592	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	352	THR	0	0.007	0.003	71.435	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	353	PHE	0	-0.030	-0.012	72.388	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	354	PRO	0	0.040	0.030	74.310	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	355	SER	0	0.012	-0.001	77.281	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	356	GLY	0	-0.008	0.010	80.524	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	357	GLU	-1	-0.848	-0.940	77.960	0.053	0.053	0.000	0.000	0.000	0.000
211	A	358	TYR	0	-0.002	0.001	75.611	0.000	0.000	0.000	0.000	0.000	0.000
212	A	359	PHE	0	-0.020	0.001	80.475	0.000	0.000	0.000	0.000	0.000	0.000
213	A	360	ASN	0	-0.007	-0.005	80.249	0.000	0.000	0.000	0.000	0.000	0.000
214	A	361	SER	0	-0.008	-0.015	79.295	0.000	0.000	0.000	0.000	0.000	0.000
215	A	362	SER	0	-0.092	-0.056	80.972	0.000	0.000	0.000	0.000	0.000	0.000
216	A	363	GLU	-1	-0.975	-0.978	83.541	0.047	0.047	0.000	0.000	0.000	0.000
217	A	364	LEU	0	-0.079	-0.029	77.527	0.001	0.001	0.000	0.000	0.000	0.000
218	A	395	SER	0	0.028	0.005	69.844	0.001	0.001	0.000	0.000	0.000	0.000
219	A	396	SER	0	0.007	-0.005	71.151	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	397	ASN	0	-0.020	-0.023	70.034	0.001	0.001	0.000	0.000	0.000	0.000
221	A	398	VAL	0	0.120	0.072	70.967	0.002	0.002	0.000	0.000	0.000	0.000
222	A	399	GLY	0	0.052	0.033	73.414	0.000	0.000	0.000	0.000	0.000	0.000
223	A	400	MET	0	-0.046	-0.014	66.978	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	401	SER	0	-0.013	-0.010	69.822	0.001	0.001	0.000	0.000	0.000	0.000
225	A	402	LEU	0	0.044	0.017	70.869	0.000	0.000	0.000	0.000	0.000	0.000
226	A	403	LEU	0	-0.012	-0.007	69.435	0.000	0.000	0.000	0.000	0.000	0.000
227	A	404	GLH	0	-0.047	-0.052	66.557	0.000	0.000	0.000	0.000	0.000	0.000
228	A	405	GLN	0	-0.040	-0.032	69.519	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	406	LYN	0	-0.029	-0.014	72.470	0.000	0.000	0.000	0.000	0.000	0.000
230	A	407	MET	0	-0.077	-0.008	66.916	0.000	0.000	0.000	0.000	0.000	0.000
231	A	408	GLY	0	0.034	0.031	69.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	409	ASP	-1	-0.817	-0.907	66.109	0.075	0.075	0.000	0.000	0.000	0.000
233	A	410	ALA	0	-0.011	-0.007	64.629	0.003	0.003	0.000	0.000	0.000	0.000
234	A	411	THR	0	-0.011	-0.018	63.912	0.003	0.003	0.000	0.000	0.000	0.000
235	A	412	TRP	0	0.009	-0.001	61.946	0.000	0.000	0.000	0.000	0.000	0.000
236	A	413	LEU	0	0.029	0.015	58.425	0.003	0.003	0.000	0.000	0.000	0.000
237	A	414	ASP	-1	-0.820	-0.896	59.494	0.085	0.085	0.000	0.000	0.000	0.000
238	A	415	TYR	0	-0.039	-0.060	59.478	0.002	0.002	0.000	0.000	0.000	0.000
239	A	416	LEU	0	-0.019	-0.002	57.592	0.003	0.003	0.000	0.000	0.000	0.000
240	A	417	LYS	1	0.832	0.901	55.313	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	418	ARG	1	0.804	0.918	54.949	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	419	PHE	0	0.015	-0.011	55.486	0.001	0.001	0.000	0.000	0.000	0.000
243	A	420	LYS	1	0.801	0.911	50.553	-0.098	-0.098	0.000	0.000	0.000	0.000
244	A	421	PHE	0	0.035	0.006	51.098	0.006	0.006	0.000	0.000	0.000	0.000
245	A	422	GLY	0	-0.006	0.000	50.673	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	423	VAL	0	-0.016	-0.006	46.465	0.006	0.006	0.000	0.000	0.000	0.000
247	A	424	PRO	0	0.013	0.024	43.064	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	425	THR	0	-0.072	-0.071	44.685	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	426	ARG	1	0.923	0.966	40.848	-0.161	-0.161	0.000	0.000	0.000	0.000
250	A	427	PHE	0	0.003	0.000	40.879	0.002	0.002	0.000	0.000	0.000	0.000
251	A	428	GLY	0	0.042	0.015	37.589	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	429	LEU	0	-0.049	-0.010	36.076	0.015	0.015	0.000	0.000	0.000	0.000
253	A	430	THR	0	0.034	0.020	32.064	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	431	ASP	-1	-0.880	-0.932	34.769	0.263	0.263	0.000	0.000	0.000	0.000
255	A	432	GLU	-1	-0.751	-0.830	37.661	0.145	0.145	0.000	0.000	0.000	0.000
256	A	433	TYR	0	-0.042	-0.015	41.119	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	434	ALA	0	-0.004	-0.018	44.012	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	435	GLY	0	0.023	0.027	46.450	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	436	GLN	0	-0.084	-0.055	49.475	0.009	0.009	0.000	0.000	0.000	0.000
260	A	437	LEU	0	0.023	0.017	52.212	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	438	PRO	0	0.003	0.014	55.569	0.002	0.002	0.000	0.000	0.000	0.000
262	A	439	ALA	0	-0.016	-0.016	58.408	0.001	0.001	0.000	0.000	0.000	0.000
263	A	440	ASP	-1	-0.913	-0.952	59.468	0.088	0.088	0.000	0.000	0.000	0.000
264	A	441	ASN	0	-0.039	-0.034	61.683	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	442	ILE	0	0.086	0.031	64.974	0.001	0.001	0.000	0.000	0.000	0.000
266	A	443	VAL	0	-0.009	0.016	66.492	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	444	SER	0	0.024	0.012	61.400	0.001	0.001	0.000	0.000	0.000	0.000
268	A	445	ILE	0	-0.006	0.011	62.214	0.001	0.001	0.000	0.000	0.000	0.000
269	A	446	ALA	0	0.094	0.065	63.932	0.000	0.000	0.000	0.000	0.000	0.000
270	A	447	GLN	0	-0.049	-0.018	63.800	0.000	0.000	0.000	0.000	0.000	0.000
271	A	448	SER	0	0.005	-0.008	60.521	0.000	0.000	0.000	0.000	0.000	0.000
272	A	449	SER	0	-0.036	-0.025	62.165	0.000	0.000	0.000	0.000	0.000	0.000
273	A	450	PHE	0	-0.041	-0.039	64.855	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	451	GLY	0	0.012	0.009	60.699	0.000	0.000	0.000	0.000	0.000	0.000
275	A	452	GLN	0	0.017	0.008	59.811	0.005	0.005	0.000	0.000	0.000	0.000
276	A	453	GLY	0	0.006	-0.007	59.853	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	454	ILE	0	-0.034	-0.013	56.068	0.001	0.001	0.000	0.000	0.000	0.000
278	A	455	SER	0	-0.045	-0.020	52.444	0.002	0.002	0.000	0.000	0.000	0.000
279	A	456	VAL	0	-0.017	-0.011	51.518	0.001	0.001	0.000	0.000	0.000	0.000
280	A	457	THR	0	0.078	0.038	46.192	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	458	GLN	0	0.034	0.028	48.759	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	459	THR	0	0.018	-0.003	44.655	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	460	GLN	0	-0.043	-0.045	48.125	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	461	MET	0	-0.020	0.006	50.368	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	462	LEU	0	-0.008	-0.005	49.608	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	463	ARG	1	0.876	0.955	48.314	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	464	ALA	0	-0.001	0.011	51.810	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	465	PHE	0	0.030	-0.014	55.258	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	466	THR	0	-0.031	-0.028	52.250	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	467	ALA	0	0.019	0.022	55.571	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	468	ILE	0	-0.044	-0.020	57.959	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	469	ALA	0	0.025	-0.015	57.744	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	470	ASN	0	-0.077	-0.034	56.445	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	471	ASP	-1	-0.831	-0.901	59.244	0.059	0.059	0.000	0.000	0.000	0.000
295	A	472	GLY	0	0.065	0.032	60.922	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	473	VAL	0	-0.061	-0.035	55.249	0.003	0.003	0.000	0.000	0.000	0.000
297	A	474	MET	0	-0.017	0.015	52.867	0.000	0.000	0.000	0.000	0.000	0.000
298	A	475	LEU	0	-0.059	-0.028	50.615	0.000	0.000	0.000	0.000	0.000	0.000
299	A	476	GLU	-1	-0.749	-0.892	44.807	0.129	0.129	0.000	0.000	0.000	0.000
300	A	477	PRO	0	-0.045	-0.030	45.854	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	478	LYS	1	0.864	0.943	43.065	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	479	PHE	0	0.045	-0.003	37.190	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	480	ILE	0	0.013	0.018	36.185	0.000	0.000	0.000	0.000	0.000	0.000
304	A	481	SER	0	-0.031	-0.038	40.163	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	482	ALA	0	-0.060	-0.041	39.466	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	483	ILE	0	0.010	0.024	32.760	0.006	0.006	0.000	0.000	0.000	0.000
307	A	484	TYR	0	-0.023	-0.019	33.542	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	485	ASP	-1	-0.728	-0.834	28.985	0.172	0.172	0.000	0.000	0.000	0.000
309	A	486	THR	0	-0.020	-0.034	28.902	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	487	ASN	0	-0.049	-0.016	25.514	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	488	ASN	0	-0.015	-0.016	28.233	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	489	GLN	0	-0.055	-0.027	30.748	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	490	SER	0	0.024	0.018	33.116	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	491	VAL	0	-0.026	-0.033	34.924	0.004	0.004	0.000	0.000	0.000	0.000
315	A	492	ARG	1	0.778	0.885	34.255	-0.144	-0.144	0.000	0.000	0.000	0.000
316	A	493	LYS	1	0.899	0.939	37.940	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	494	SER	0	0.023	0.023	41.422	0.002	0.002	0.000	0.000	0.000	0.000
318	A	495	GLN	0	-0.064	-0.043	42.962	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	496	LYS	1	0.921	0.978	46.046	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	497	GLU	-1	-0.721	-0.849	43.817	0.129	0.129	0.000	0.000	0.000	0.000
321	A	498	ILE	0	-0.036	-0.014	47.899	0.001	0.001	0.000	0.000	0.000	0.000
322	A	499	VAL	0	-0.042	-0.015	47.694	0.002	0.002	0.000	0.000	0.000	0.000
323	A	500	GLY	0	0.028	0.013	50.707	0.002	0.002	0.000	0.000	0.000	0.000
324	A	501	ASN	0	-0.058	-0.033	54.261	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	502	PRO	0	0.006	0.007	56.573	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	503	VAL	0	-0.031	-0.020	59.190	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	504	SER	0	0.015	-0.015	62.347	0.000	0.000	0.000	0.000	0.000	0.000
328	A	505	LYS	1	0.920	0.944	64.572	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	506	GLU	-1	-0.850	-0.885	65.453	0.054	0.054	0.000	0.000	0.000	0.000
330	A	507	ALA	0	0.039	0.047	66.047	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	508	ALA	0	0.005	0.023	63.108	0.001	0.001	0.000	0.000	0.000	0.000
332	A	509	SER	0	-0.031	-0.040	64.901	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	510	THR	0	-0.027	-0.042	67.236	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	511	THR	0	-0.009	-0.010	65.120	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	512	ARG	1	0.788	0.885	62.720	-0.060	-0.060	0.000	0.000	0.000	0.000
336	A	513	ASN	0	-0.001	-0.033	66.611	0.001	0.001	0.000	0.000	0.000	0.000
337	A	514	HIS	0	-0.013	-0.001	70.184	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	515	MET	0	-0.031	-0.023	62.796	0.000	0.000	0.000	0.000	0.000	0.000
339	A	516	ILE	0	-0.002	0.022	68.556	0.001	0.001	0.000	0.000	0.000	0.000
340	A	517	LEU	0	0.010	0.019	70.360	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	518	VAL	0	-0.045	-0.014	68.201	0.000	0.000	0.000	0.000	0.000	0.000
342	A	519	GLY	0	-0.010	-0.005	70.483	0.001	0.001	0.000	0.000	0.000	0.000
343	A	520	THR	0	-0.083	-0.049	71.308	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	521	ASP	-1	-0.854	-0.901	74.931	0.045	0.045	0.000	0.000	0.000	0.000
345	A	522	PRO	0	-0.062	-0.021	76.440	0.001	0.001	0.000	0.000	0.000	0.000
346	A	523	LEU	0	-0.112	-0.078	77.629	0.000	0.000	0.000	0.000	0.000	0.000
347	A	536	ILE	0	0.007	0.013	66.367	0.000	0.000	0.000	0.000	0.000	0.000
348	A	537	ILE	0	-0.024	-0.034	62.468	0.001	0.001	0.000	0.000	0.000	0.000
349	A	538	THR	0	-0.036	-0.012	65.881	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	539	VAL	0	0.058	0.022	63.090	0.001	0.001	0.000	0.000	0.000	0.000
351	A	540	PRO	0	-0.002	-0.005	65.027	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	541	GLY	0	-0.012	0.001	67.318	0.000	0.000	0.000	0.000	0.000	0.000
353	A	542	GLN	0	0.005	0.002	63.056	0.002	0.002	0.000	0.000	0.000	0.000
354	A	543	ASN	0	-0.004	0.001	68.311	0.000	0.000	0.000	0.000	0.000	0.000
355	A	544	VAL	0	0.000	-0.013	64.163	0.002	0.002	0.000	0.000	0.000	0.000
356	A	545	ALA	0	0.013	0.029	64.642	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	546	VAL	0	-0.010	-0.025	64.158	0.003	0.003	0.000	0.000	0.000	0.000
358	A	547	LYS	1	0.870	0.931	63.478	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	548	SER	0	0.059	0.033	62.937	0.003	0.003	0.000	0.000	0.000	0.000
360	A	549	GLY	0	-0.044	-0.027	63.552	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	550	THR	0	0.002	0.007	62.917	0.001	0.001	0.000	0.000	0.000	0.000
362	A	551	ALA	0	0.047	0.056	59.466	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	552	GLN	0	-0.010	-0.005	61.560	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	553	ILE	0	0.030	0.028	56.391	0.002	0.002	0.000	0.000	0.000	0.000
365	A	554	ALA	0	0.061	0.026	57.499	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	555	ASP	-1	-0.826	-0.908	57.896	0.102	0.102	0.000	0.000	0.000	0.000
367	A	556	GLU	-1	-0.850	-0.912	53.110	0.129	0.129	0.000	0.000	0.000	0.000
368	A	557	LYS	1	0.764	0.864	53.330	-0.121	-0.121	0.000	0.000	0.000	0.000
369	A	558	ASN	0	-0.087	-0.053	58.210	0.000	0.000	0.000	0.000	0.000	0.000
370	A	559	GLY	0	-0.008	0.016	60.646	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	560	GLY	0	-0.014	-0.010	61.951	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	561	TYR	0	-0.106	-0.083	60.716	0.001	0.001	0.000	0.000	0.000	0.000
373	A	562	LEU	0	0.002	0.015	58.400	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	563	VAL	0	0.010	0.007	62.832	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	564	GLY	0	0.015	0.010	65.829	0.001	0.001	0.000	0.000	0.000	0.000
376	A	565	SER	0	0.011	-0.003	66.930	0.001	0.001	0.000	0.000	0.000	0.000
377	A	566	THR	0	-0.035	-0.019	63.012	0.002	0.002	0.000	0.000	0.000	0.000
378	A	567	ASN	0	0.013	0.010	61.161	0.006	0.006	0.000	0.000	0.000	0.000
379	A	568	TYR	0	-0.025	-0.021	61.336	0.000	0.000	0.000	0.000	0.000	0.000
380	A	569	ILE	0	0.049	0.019	55.061	0.002	0.002	0.000	0.000	0.000	0.000
381	A	570	PHE	0	0.000	0.003	58.840	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	571	SER	0	0.009	-0.001	58.335	0.002	0.002	0.000	0.000	0.000	0.000
383	A	572	ALA	0	-0.013	-0.018	58.848	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	573	VAL	0	-0.014	0.026	57.923	0.003	0.003	0.000	0.000	0.000	0.000
385	A	574	THR	0	0.001	-0.009	59.411	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	575	MET	0	-0.005	-0.005	59.057	0.002	0.002	0.000	0.000	0.000	0.000
387	A	576	ASN	0	0.005	0.006	60.859	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	577	PRO	0	0.061	0.022	60.983	0.002	0.002	0.000	0.000	0.000	0.000
389	A	578	ALA	0	0.002	0.000	64.401	0.001	0.001	0.000	0.000	0.000	0.000
390	A	579	GLU	-1	-0.786	-0.881	65.681	0.050	0.050	0.000	0.000	0.000	0.000
391	A	580	ASN	0	-0.043	-0.030	62.681	0.002	0.002	0.000	0.000	0.000	0.000
392	A	581	PRO	0	0.039	0.035	59.992	0.000	0.000	0.000	0.000	0.000	0.000
393	A	582	ASP	-1	-0.856	-0.905	57.696	0.058	0.058	0.000	0.000	0.000	0.000
394	A	583	PHE	0	-0.031	-0.017	54.471	0.004	0.004	0.000	0.000	0.000	0.000
395	A	584	ILE	0	0.021	0.018	54.605	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	585	LEU	0	-0.005	0.001	54.675	0.003	0.003	0.000	0.000	0.000	0.000
397	A	586	TYR	0	-0.024	-0.033	53.098	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	587	VAL	0	0.032	0.009	54.098	0.003	0.003	0.000	0.000	0.000	0.000
399	A	588	THR	0	0.014	-0.007	53.840	0.000	0.000	0.000	0.000	0.000	0.000
400	A	589	VAL	0	-0.019	-0.001	54.799	0.002	0.002	0.000	0.000	0.000	0.000
401	A	590	GLN	0	-0.027	-0.016	53.525	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	591	GLN	0	0.000	0.002	56.457	0.004	0.004	0.000	0.000	0.000	0.000
403	A	592	PRO	0	-0.020	0.007	58.565	0.001	0.001	0.000	0.000	0.000	0.000
404	A	593	GLU	-1	-0.850	-0.916	59.022	0.084	0.084	0.000	0.000	0.000	0.000
405	A	594	HIS	0	-0.037	-0.021	62.265	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	595	TYR	0	0.035	0.000	60.155	0.002	0.002	0.000	0.000	0.000	0.000
407	A	596	SER	0	-0.003	0.018	64.541	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	597	GLY	0	0.040	0.007	65.519	0.002	0.002	0.000	0.000	0.000	0.000
409	A	598	ILE	0	-0.002	-0.013	66.232	0.000	0.000	0.000	0.000	0.000	0.000
410	A	599	GLN	0	0.039	0.016	62.191	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	600	LEU	0	-0.008	0.011	60.366	0.001	0.001	0.000	0.000	0.000	0.000
412	A	601	GLY	0	0.035	0.016	61.860	0.001	0.001	0.000	0.000	0.000	0.000
413	A	602	GLU	-1	-0.822	-0.907	62.672	0.059	0.059	0.000	0.000	0.000	0.000
414	A	603	PHE	0	0.003	0.011	53.919	0.000	0.000	0.000	0.000	0.000	0.000
415	A	604	ALA	0	0.025	0.003	58.642	0.000	0.000	0.000	0.000	0.000	0.000
416	A	605	THR	0	0.016	0.011	59.975	0.000	0.000	0.000	0.000	0.000	0.000
417	A	606	PRO	0	0.038	0.020	59.354	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	607	ILE	0	-0.003	0.014	54.102	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	608	LEU	0	0.031	0.012	57.388	0.000	0.000	0.000	0.000	0.000	0.000
420	A	609	GLU	-1	-0.947	-0.952	59.577	0.049	0.049	0.000	0.000	0.000	0.000
421	A	610	ARG	1	0.896	0.964	54.494	-0.061	-0.061	0.000	0.000	0.000	0.000
422	A	611	ALA	0	-0.002	-0.006	55.874	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	612	SER	0	-0.028	-0.046	56.901	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	613	ALA	0	-0.037	-0.011	60.171	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	614	MET	0	-0.032	-0.014	55.402	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	615	LYS	1	0.860	0.936	56.104	-0.051	-0.051	0.000	0.000	0.000	0.000
427	A	616	GLU	-1	-0.811	-0.899	55.030	0.051	0.051	0.000	0.000	0.000	0.000
428	A	617	SER	0	-0.069	-0.041	54.060	0.001	0.001	0.000	0.000	0.000	0.000
429	A	618	LEU	0	-0.029	0.000	50.497	0.001	0.001	0.000	0.000	0.000	0.000
430	A	619	ASN	0	0.002	-0.010	49.493	0.002	0.002	0.000	0.000	0.000	0.000
431	A	620	LEU	0	-0.048	-0.034	50.920	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	621	GLN	0	-0.015	0.000	50.393	0.003	0.003	0.000	0.000	0.000	0.000
433	A	622	SER	0	-0.031	-0.013	48.383	0.000	0.000	0.000	0.000	0.000	0.000
434	A	623	PRO	0	0.020	0.006	43.902	0.001	0.001	0.000	0.000	0.000	0.000
435	A	624	ALA	0	0.074	0.042	42.280	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	625	LYS	1	0.855	0.908	44.028	-0.050	-0.050	0.000	0.000	0.000	0.000
437	A	626	ASN	0	0.009	0.013	40.331	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	627	LEU	0	-0.020	-0.007	38.136	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	628	ASP	-1	-0.845	-0.883	41.676	0.050	0.050	0.000	0.000	0.000	0.000
440	A	629	LYS	1	0.868	0.935	38.634	-0.045	-0.045	0.000	0.000	0.000	0.000
441	A	630	VAL	0	0.020	0.006	37.995	0.006	0.006	0.000	0.000	0.000	0.000
442	A	631	THR	0	-0.036	-0.001	40.927	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	632	THR	0	-0.037	-0.029	35.162	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	633	GLU	-1	-0.880	-0.957	35.931	0.077	0.077	0.000	0.000	0.000	0.000
445	A	634	SER	0	-0.020	-0.016	31.905	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	635	SER	0	-0.020	0.005	30.450	0.004	0.004	0.000	0.000	0.000	0.000
447	A	636	TYR	0	-0.041	-0.037	30.537	0.012	0.012	0.000	0.000	0.000	0.000
448	A	637	ALA	0	0.031	0.021	29.313	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	638	MET	0	-0.016	0.009	31.391	0.013	0.013	0.000	0.000	0.000	0.000
450	A	639	PRO	0	0.019	0.004	30.098	0.009	0.009	0.000	0.000	0.000	0.000
451	A	640	SER	0	-0.039	-0.033	29.101	-0.013	-0.013	0.000	0.000	0.000	0.000
452	A	641	ILE	0	-0.029	-0.014	31.017	0.008	0.008	0.000	0.000	0.000	0.000
453	A	642	LYS	1	0.826	0.888	31.309	-0.270	-0.270	0.000	0.000	0.000	0.000
454	A	643	ASP	-1	-0.875	-0.929	31.325	0.290	0.290	0.000	0.000	0.000	0.000
455	A	644	ILE	0	0.055	0.049	31.403	0.014	0.014	0.000	0.000	0.000	0.000
456	A	645	SER	0	0.017	0.009	33.992	-0.018	-0.018	0.000	0.000	0.000	0.000
457	A	646	PRO	0	0.022	-0.011	37.164	0.003	0.003	0.000	0.000	0.000	0.000
458	A	647	GLY	0	-0.049	-0.020	39.645	-0.007	-0.007	0.000	0.000	0.000	0.000
459	A	648	GLU	-1	-0.821	-0.901	33.057	0.271	0.271	0.000	0.000	0.000	0.000
460	A	649	LEU	0	0.033	0.013	33.389	0.003	0.003	0.000	0.000	0.000	0.000
461	A	650	ALA	0	0.001	-0.016	35.649	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	651	GLU	-1	-0.849	-0.930	36.251	0.212	0.212	0.000	0.000	0.000	0.000
463	A	652	ALA	0	-0.034	-0.019	32.307	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	653	LEU	0	0.011	-0.003	34.083	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	654	ARG	1	0.727	0.852	36.236	-0.152	-0.152	0.000	0.000	0.000	0.000
466	A	655	ARG	1	0.810	0.901	32.507	-0.260	-0.260	0.000	0.000	0.000	0.000
467	A	656	ASN	0	-0.021	0.008	30.670	0.011	0.011	0.000	0.000	0.000	0.000
468	A	657	ILE	0	-0.025	-0.004	34.626	-0.011	-0.011	0.000	0.000	0.000	0.000
469	A	658	VAL	0	0.010	0.008	36.730	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	659	GLN	0	0.003	0.012	39.537	0.004	0.004	0.000	0.000	0.000	0.000
471	A	660	PRO	0	-0.025	0.017	40.302	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	661	ILE	0	0.001	-0.002	42.302	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	662	VAL	0	-0.014	-0.006	42.512	0.002	0.002	0.000	0.000	0.000	0.000
474	A	663	VAL	0	-0.006	0.008	45.138	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	664	GLY	0	-0.003	0.016	47.059	0.004	0.004	0.000	0.000	0.000	0.000
476	A	665	THR	0	-0.031	-0.026	47.089	0.003	0.003	0.000	0.000	0.000	0.000
477	A	666	GLY	0	-0.009	0.006	44.866	0.003	0.003	0.000	0.000	0.000	0.000
478	A	667	THR	0	-0.021	-0.021	40.805	0.006	0.006	0.000	0.000	0.000	0.000
479	A	668	LYS	1	0.865	0.902	38.195	-0.179	-0.179	0.000	0.000	0.000	0.000
480	A	669	ILE	0	0.022	0.012	36.483	-0.013	-0.013	0.000	0.000	0.000	0.000
481	A	670	LYS	1	0.806	0.912	39.125	-0.120	-0.120	0.000	0.000	0.000	0.000
482	A	671	GLU	-1	-0.821	-0.902	40.623	0.123	0.123	0.000	0.000	0.000	0.000
483	A	672	THR	0	0.015	-0.016	38.515	0.004	0.004	0.000	0.000	0.000	0.000
484	A	673	SER	0	-0.045	-0.026	41.095	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	674	VAL	0	-0.032	-0.005	37.543	-0.008	-0.008	0.000	0.000	0.000	0.000
486	A	675	GLU	-1	-0.820	-0.881	36.611	0.132	0.132	0.000	0.000	0.000	0.000
487	A	676	GLU	-1	-0.822	-0.898	29.377	0.261	0.261	0.000	0.000	0.000	0.000
488	A	677	GLY	0	-0.029	-0.010	30.667	-0.007	-0.007	0.000	0.000	0.000	0.000
489	A	678	THR	0	-0.068	-0.055	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	679	ASN	0	-0.001	-0.011	34.387	0.017	0.017	0.000	0.000	0.000	0.000
491	A	680	LEU	0	-0.003	0.012	35.329	-0.008	-0.008	0.000	0.000	0.000	0.000
492	A	681	ALA	0	0.037	0.017	36.815	0.003	0.003	0.000	0.000	0.000	0.000
493	A	682	PRO	0	0.014	-0.007	38.684	0.006	0.006	0.000	0.000	0.000	0.000
494	A	683	ASN	0	-0.058	-0.053	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	684	GLN	0	0.018	0.032	40.455	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	685	GLN	0	0.042	0.022	42.175	0.005	0.005	0.000	0.000	0.000	0.000
497	A	686	VAL	0	-0.002	-0.003	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	687	LEU	0	-0.014	0.004	42.331	0.004	0.004	0.000	0.000	0.000	0.000
499	A	688	LEU	0	0.010	0.002	39.252	0.005	0.005	0.000	0.000	0.000	0.000
500	A	689	LEU	0	0.018	0.013	42.587	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	690	SER	0	0.014	0.001	42.942	0.008	0.008	0.000	0.000	0.000	0.000
502	A	691	ASP	-1	-0.837	-0.918	42.561	0.166	0.166	0.000	0.000	0.000	0.000
503	A	692	LYS	1	0.830	0.897	44.533	-0.127	-0.127	0.000	0.000	0.000	0.000
504	A	693	VAL	0	0.013	-0.002	47.996	0.000	0.000	0.000	0.000	0.000	0.000
505	A	694	GLU	-1	-0.802	-0.885	50.850	0.112	0.112	0.000	0.000	0.000	0.000
506	A	695	GLU	-1	-0.839	-0.908	53.586	0.094	0.094	0.000	0.000	0.000	0.000
507	A	696	ILE	0	-0.049	-0.010	54.048	0.003	0.003	0.000	0.000	0.000	0.000
508	A	697	PRO	0	0.027	0.000	51.784	0.000	0.000	0.000	0.000	0.000	0.000
509	A	698	ASP	-1	-0.845	-0.903	53.633	0.085	0.085	0.000	0.000	0.000	0.000
510	A	699	MET	0	0.015	-0.011	53.312	0.003	0.003	0.000	0.000	0.000	0.000
511	A	700	TYR	0	-0.030	-0.014	54.916	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	701	GLY	0	0.046	0.011	53.241	0.004	0.004	0.000	0.000	0.000	0.000
513	A	702	TRP	0	-0.036	-0.004	50.621	0.002	0.002	0.000	0.000	0.000	0.000
514	A	703	LYS	1	0.847	0.901	48.188	-0.081	-0.081	0.000	0.000	0.000	0.000
515	A	704	LYS	1	0.827	0.905	51.853	-0.059	-0.059	0.000	0.000	0.000	0.000
516	A	705	GLU	-1	-0.748	-0.873	48.581	0.075	0.075	0.000	0.000	0.000	0.000
517	A	706	THR	0	-0.019	-0.006	47.627	0.003	0.003	0.000	0.000	0.000	0.000
518	A	707	ALA	0	0.051	0.026	49.637	0.003	0.003	0.000	0.000	0.000	0.000
519	A	708	GLU	-1	-0.787	-0.891	52.611	0.066	0.066	0.000	0.000	0.000	0.000
520	A	709	THR	0	-0.103	-0.046	46.270	0.000	0.000	0.000	0.000	0.000	0.000
521	A	710	PHE	0	0.054	0.011	49.713	0.002	0.002	0.000	0.000	0.000	0.000
522	A	711	ALA	0	-0.009	-0.003	50.786	0.001	0.001	0.000	0.000	0.000	0.000
523	A	712	LYS	1	0.895	0.941	49.053	-0.086	-0.086	0.000	0.000	0.000	0.000
524	A	713	TRP	0	-0.053	-0.035	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	714	LEU	0	-0.046	-0.024	50.196	0.003	0.003	0.000	0.000	0.000	0.000
526	A	715	ASP	-1	-0.857	-0.912	53.240	0.069	0.069	0.000	0.000	0.000	0.000
527	A	716	ILE	0	-0.029	0.015	54.641	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	717	GLU	-1	-0.878	-0.940	57.587	0.056	0.056	0.000	0.000	0.000	0.000
529	A	718	LEU	0	-0.020	-0.017	55.820	0.001	0.001	0.000	0.000	0.000	0.000
530	A	719	GLU	-1	-0.863	-0.931	60.138	0.048	0.048	0.000	0.000	0.000	0.000
531	A	720	PHE	0	-0.012	-0.014	56.284	0.001	0.001	0.000	0.000	0.000	0.000
532	A	721	GLU	-1	-0.808	-0.882	62.355	0.048	0.048	0.000	0.000	0.000	0.000
533	A	722	GLY	0	0.038	0.023	63.666	0.002	0.002	0.000	0.000	0.000	0.000
534	A	723	SER	0	-0.053	-0.039	62.887	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	724	GLY	0	0.005	0.010	59.838	0.000	0.000	0.000	0.000	0.000	0.000
536	A	725	SER	0	-0.047	-0.030	54.237	0.001	0.001	0.000	0.000	0.000	0.000
537	A	726	VAL	0	-0.007	-0.003	52.880	0.004	0.004	0.000	0.000	0.000	0.000
538	A	727	VAL	0	0.022	0.011	55.414	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	728	GLN	0	-0.020	-0.010	56.947	0.003	0.003	0.000	0.000	0.000	0.000
540	A	729	LYS	1	0.884	0.937	59.702	-0.054	-0.054	0.000	0.000	0.000	0.000
541	A	730	GLN	0	-0.004	-0.019	57.798	0.001	0.001	0.000	0.000	0.000	0.000
542	A	731	ASP	-1	-0.819	-0.896	61.847	0.062	0.062	0.000	0.000	0.000	0.000
543	A	732	VAL	0	-0.002	0.018	61.545	0.000	0.000	0.000	0.000	0.000	0.000
544	A	733	ARG	1	0.881	0.941	61.035	-0.069	-0.069	0.000	0.000	0.000	0.000
545	A	734	THR	0	0.048	0.005	55.942	0.000	0.000	0.000	0.000	0.000	0.000
546	A	735	ASN	0	-0.037	-0.020	56.354	0.002	0.002	0.000	0.000	0.000	0.000
547	A	736	THR	0	0.002	0.012	58.396	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	737	ALA	0	0.020	-0.002	59.054	0.002	0.002	0.000	0.000	0.000	0.000
549	A	738	ILE	0	0.008	0.004	54.755	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	739	LYS	1	0.905	0.941	58.521	-0.079	-0.079	0.000	0.000	0.000	0.000
551	A	740	ASN	0	-0.021	-0.007	59.818	0.000	0.000	0.000	0.000	0.000	0.000
552	A	741	ILE	0	0.011	0.024	60.408	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	742	LYS	1	0.824	0.907	59.796	-0.067	-0.067	0.000	0.000	0.000	0.000
554	A	743	LYS	1	0.816	0.900	61.865	-0.053	-0.053	0.000	0.000	0.000	0.000
555	A	744	ILE	0	-0.010	0.008	58.090	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	745	LYS	1	0.804	0.898	61.830	-0.059	-0.059	0.000	0.000	0.000	0.000
557	A	746	LEU	0	0.006	-0.004	57.235	0.002	0.002	0.000	0.000	0.000	0.000
558	A	747	THR	0	-0.043	-0.041	61.346	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	748	LEU	0	-0.042	-0.017	57.628	0.003	0.003	0.000	0.000	0.000	0.000
560	A	749	GLY	0	0.045	0.021	59.397	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	750	ASP	-1	-0.897	-0.940	55.890	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLN)