FMO DATABASE

FMODB ID: V5Q41

Calculation Name: 2Z6G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z6G

Chain ID: A

ChEMBL ID:

UniProt ID: F1QGH7

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9885020.000501
FMO2-HF: Nuclear repulsion	9669211.94679
FMO2-HF: Total energy	-215808.05371
FMO2-MP2: Total energy	-216429.51669

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:126:GLU)

Summations of interaction energy for fragment #1(A:126:GLU)

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.
-174.791	-166.534	16.655	-10.759	-14.151	0.133

Interaction energy analysis for fragmet #1(A:126:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.898

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	128	SER	0	-0.034	-0.001	3.217	-8.862	-5.558	0.015	-1.642	-1.677	0.004
4	A	129	GLN	0	0.075	0.023	4.531	-4.099	-3.916	-0.001	-0.021	-0.160	0.000
5	A	130	MET	0	0.056	0.012	4.082	7.632	7.870	0.000	-0.028	-0.210	0.000
6	A	131	LEU	0	-0.008	-0.001	6.382	0.266	0.266	0.000	0.000	0.000	0.000
7	A	132	LYS	1	0.879	0.933	2.522	-46.036	-44.455	1.407	-1.130	-1.858	0.008
8	A	133	HIS	0	0.050	0.014	1.826	-40.013	-38.270	13.537	-7.916	-7.364	0.091
9	A	134	ALA	0	-0.004	0.020	3.236	-5.924	-7.001	0.120	1.474	-0.518	0.007
10	A	135	VAL	0	0.011	0.004	5.735	-3.126	-3.126	0.000	0.000	0.000	0.000
11	A	136	VAL	0	-0.027	-0.001	2.445	-9.911	-7.760	1.578	-1.495	-2.233	0.023
12	A	137	ASN	0	-0.006	-0.031	5.229	0.549	0.683	-0.001	-0.001	-0.131	0.000
13	A	138	LEU	0	-0.051	-0.014	7.352	-4.696	-4.696	0.000	0.000	0.000	0.000
14	A	139	ILE	0	-0.009	-0.010	7.965	-3.198	-3.198	0.000	0.000	0.000	0.000
15	A	140	ASN	0	0.074	0.014	7.197	-3.510	-3.510	0.000	0.000	0.000	0.000
16	A	141	TYR	0	0.039	0.042	10.429	-3.380	-3.380	0.000	0.000	0.000	0.000
17	A	142	GLN	0	-0.007	-0.028	12.331	-1.723	-1.723	0.000	0.000	0.000	0.000
18	A	143	ASP	-1	-0.926	-0.923	12.947	20.768	20.768	0.000	0.000	0.000	0.000
19	A	144	ASP	-1	-0.884	-0.986	12.586	21.811	21.811	0.000	0.000	0.000	0.000
20	A	145	ALA	0	-0.119	-0.062	15.559	-1.469	-1.469	0.000	0.000	0.000	0.000
21	A	146	GLU	-1	-0.948	-0.988	17.601	13.987	13.987	0.000	0.000	0.000	0.000
22	A	147	LEU	0	-0.013	0.014	17.147	-1.128	-1.128	0.000	0.000	0.000	0.000
23	A	148	ALA	0	0.015	0.009	20.082	-0.909	-0.909	0.000	0.000	0.000	0.000
24	A	149	THR	0	-0.060	-0.008	21.946	-0.914	-0.914	0.000	0.000	0.000	0.000
25	A	150	ARG	1	0.974	0.991	23.379	-13.609	-13.609	0.000	0.000	0.000	0.000
26	A	151	ALA	0	0.021	0.004	24.038	-0.435	-0.435	0.000	0.000	0.000	0.000
27	A	152	ILE	0	-0.045	-0.025	23.915	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	153	PRO	0	0.009	0.009	26.986	-0.420	-0.420	0.000	0.000	0.000	0.000
29	A	154	GLU	-1	-0.875	-0.936	29.046	9.569	9.569	0.000	0.000	0.000	0.000
30	A	155	LEU	0	0.030	0.003	25.250	-0.305	-0.305	0.000	0.000	0.000	0.000
31	A	156	THR	0	-0.032	-0.050	29.826	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	157	LYS	1	0.885	0.933	32.041	-9.485	-9.485	0.000	0.000	0.000	0.000
33	A	158	LEU	0	0.015	0.013	30.386	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	159	LEU	0	-0.035	-0.016	30.798	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	160	ASN	0	-0.067	-0.047	34.604	-0.300	-0.300	0.000	0.000	0.000	0.000
36	A	161	ASP	-1	-0.893	-0.939	37.129	7.995	7.995	0.000	0.000	0.000	0.000
37	A	162	GLU	-1	-0.922	-0.951	38.858	7.078	7.078	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.869	-0.930	39.453	7.994	7.994	0.000	0.000	0.000	0.000
39	A	164	GLN	0	0.012	-0.012	37.947	0.073	0.073	0.000	0.000	0.000	0.000
40	A	165	VAL	0	-0.045	-0.031	36.143	0.287	0.287	0.000	0.000	0.000	0.000
41	A	166	VAL	0	-0.049	-0.017	34.778	0.429	0.429	0.000	0.000	0.000	0.000
42	A	167	VAL	0	0.031	0.037	33.575	0.479	0.479	0.000	0.000	0.000	0.000
43	A	168	ASN	0	0.031	0.012	32.683	0.376	0.376	0.000	0.000	0.000	0.000
44	A	169	LYS	1	0.959	0.977	30.226	-9.121	-9.121	0.000	0.000	0.000	0.000
45	A	170	ALA	0	0.058	0.031	28.671	0.505	0.505	0.000	0.000	0.000	0.000
46	A	171	ALA	0	0.007	0.010	28.052	0.512	0.512	0.000	0.000	0.000	0.000
47	A	172	VAL	0	-0.018	-0.012	25.585	0.465	0.465	0.000	0.000	0.000	0.000
48	A	173	MET	0	-0.040	-0.015	24.249	0.755	0.755	0.000	0.000	0.000	0.000
49	A	174	VAL	0	0.037	0.003	23.366	0.720	0.720	0.000	0.000	0.000	0.000
50	A	175	HIS	0	-0.007	0.002	23.644	0.815	0.815	0.000	0.000	0.000	0.000
51	A	176	GLN	0	-0.068	-0.028	19.296	0.796	0.796	0.000	0.000	0.000	0.000
52	A	177	LEU	0	-0.003	0.002	19.051	1.068	1.068	0.000	0.000	0.000	0.000
53	A	178	SER	0	-0.016	-0.021	19.205	0.659	0.659	0.000	0.000	0.000	0.000
54	A	179	LYS	1	0.924	0.973	17.257	-14.735	-14.735	0.000	0.000	0.000	0.000
55	A	180	LYS	1	0.977	1.010	13.954	-19.702	-19.702	0.000	0.000	0.000	0.000
56	A	181	GLU	-1	-0.890	-0.938	14.088	20.883	20.883	0.000	0.000	0.000	0.000
57	A	182	ALA	0	0.047	0.029	14.696	-1.251	-1.251	0.000	0.000	0.000	0.000
58	A	183	SER	0	-0.009	-0.017	16.391	-0.860	-0.860	0.000	0.000	0.000	0.000
59	A	184	ARG	1	0.807	0.888	16.775	-18.278	-18.278	0.000	0.000	0.000	0.000
60	A	185	HIS	0	0.026	-0.003	19.093	-1.422	-1.422	0.000	0.000	0.000	0.000
61	A	186	ALA	0	0.019	0.021	21.280	-0.737	-0.737	0.000	0.000	0.000	0.000
62	A	187	ILE	0	-0.014	-0.012	22.841	-0.745	-0.745	0.000	0.000	0.000	0.000
63	A	188	MET	0	-0.090	-0.017	22.777	-0.643	-0.643	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.946	0.972	22.680	-14.119	-14.119	0.000	0.000	0.000	0.000
65	A	190	SER	0	0.021	0.028	27.537	-0.536	-0.536	0.000	0.000	0.000	0.000
66	A	191	PRO	0	0.016	-0.011	29.715	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	192	GLN	0	-0.011	0.001	32.828	-0.536	-0.536	0.000	0.000	0.000	0.000
68	A	193	MET	0	0.028	0.028	27.398	-0.222	-0.222	0.000	0.000	0.000	0.000
69	A	194	VAL	0	0.024	0.005	29.438	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	195	SER	0	0.019	-0.011	31.513	-0.185	-0.185	0.000	0.000	0.000	0.000
71	A	196	ALA	0	-0.025	0.016	33.064	-0.248	-0.248	0.000	0.000	0.000	0.000
72	A	197	ILE	0	0.016	0.007	28.384	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	198	VAL	0	-0.051	-0.017	32.661	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	199	ARG	1	0.932	0.977	35.133	-8.425	-8.425	0.000	0.000	0.000	0.000
75	A	200	THR	0	0.042	0.006	34.346	-0.168	-0.168	0.000	0.000	0.000	0.000
76	A	201	MET	0	-0.002	0.042	34.082	0.008	0.008	0.000	0.000	0.000	0.000
77	A	202	GLN	0	-0.060	-0.033	35.957	0.015	0.015	0.000	0.000	0.000	0.000
78	A	203	ASN	0	-0.046	-0.027	39.323	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	204	THR	0	0.010	0.031	36.060	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	205	ASN	0	0.037	0.008	39.264	0.060	0.060	0.000	0.000	0.000	0.000
81	A	206	ASP	-1	-0.867	-0.916	36.013	8.684	8.684	0.000	0.000	0.000	0.000
82	A	207	VAL	0	0.012	-0.019	35.544	0.163	0.163	0.000	0.000	0.000	0.000
83	A	208	GLU	-1	-0.851	-0.964	31.314	10.176	10.176	0.000	0.000	0.000	0.000
84	A	209	THR	0	0.024	0.024	31.579	0.441	0.441	0.000	0.000	0.000	0.000
85	A	210	ALA	0	0.033	0.042	32.417	0.254	0.254	0.000	0.000	0.000	0.000
86	A	211	ARG	1	0.884	0.968	28.098	-10.263	-10.263	0.000	0.000	0.000	0.000
87	A	212	CYS	0	-0.033	0.000	28.065	0.511	0.511	0.000	0.000	0.000	0.000
88	A	213	THR	0	0.006	0.000	28.235	0.315	0.315	0.000	0.000	0.000	0.000
89	A	214	SER	0	0.000	-0.076	30.037	0.085	0.085	0.000	0.000	0.000	0.000
90	A	215	GLY	0	0.023	0.003	27.215	0.153	0.153	0.000	0.000	0.000	0.000
91	A	216	THR	0	-0.119	-0.076	25.201	0.616	0.616	0.000	0.000	0.000	0.000
92	A	217	LEU	0	0.030	-0.007	25.829	0.360	0.360	0.000	0.000	0.000	0.000
93	A	218	HIS	0	0.006	0.021	26.277	0.035	0.035	0.000	0.000	0.000	0.000
94	A	219	ASN	0	-0.019	-0.007	21.451	-0.133	-0.133	0.000	0.000	0.000	0.000
95	A	220	LEU	0	-0.021	-0.006	22.681	0.526	0.526	0.000	0.000	0.000	0.000
96	A	221	SER	0	-0.021	-0.031	25.135	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	222	HIS	0	-0.041	-0.014	22.632	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	223	HIS	0	0.023	0.021	19.690	0.867	0.867	0.000	0.000	0.000	0.000
99	A	224	ARG	1	1.001	1.003	24.835	-11.775	-11.775	0.000	0.000	0.000	0.000
100	A	225	GLU	-1	-0.882	-0.959	24.631	12.348	12.348	0.000	0.000	0.000	0.000
101	A	226	GLY	0	0.075	0.031	26.584	-0.369	-0.369	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.037	0.000	27.771	-0.471	-0.471	0.000	0.000	0.000	0.000
103	A	228	LEU	0	0.019	0.014	30.626	-0.442	-0.442	0.000	0.000	0.000	0.000
104	A	229	ALA	0	-0.007	-0.002	30.032	-0.385	-0.385	0.000	0.000	0.000	0.000
105	A	230	ILE	0	0.023	0.004	29.273	-0.386	-0.386	0.000	0.000	0.000	0.000
106	A	231	PHE	0	-0.052	-0.031	33.001	-0.350	-0.350	0.000	0.000	0.000	0.000
107	A	232	LYS	1	0.914	0.952	34.697	-9.451	-9.451	0.000	0.000	0.000	0.000
108	A	233	SER	0	-0.055	-0.012	34.396	-0.175	-0.175	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.026	0.023	36.681	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	235	GLY	0	0.046	0.005	35.510	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	236	ILE	0	-0.026	-0.001	36.575	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	237	PRO	0	0.024	0.004	38.357	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.056	0.035	37.991	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	239	LEU	0	0.010	-0.013	33.581	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	240	VAL	0	-0.026	-0.003	37.595	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	241	ASN	0	-0.046	-0.033	40.864	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	242	MET	0	0.004	0.008	35.919	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.055	-0.034	37.927	0.069	0.069	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.033	-0.013	40.226	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	245	SER	0	-0.002	0.003	37.968	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	246	PRO	0	0.031	0.007	40.784	0.040	0.040	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.012	0.006	35.307	0.071	0.071	0.000	0.000	0.000	0.000
123	A	248	ASP	-1	-0.843	-0.934	35.492	8.490	8.490	0.000	0.000	0.000	0.000
124	A	249	SER	0	-0.043	-0.030	30.891	0.175	0.175	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.044	0.021	32.085	0.223	0.223	0.000	0.000	0.000	0.000
126	A	251	LEU	0	0.023	0.032	33.890	0.148	0.148	0.000	0.000	0.000	0.000
127	A	252	PHE	0	-0.050	-0.018	29.169	0.050	0.050	0.000	0.000	0.000	0.000
128	A	253	HIS	0	0.042	0.027	26.908	0.005	0.005	0.000	0.000	0.000	0.000
129	A	254	ALA	0	0.016	0.028	30.799	0.106	0.106	0.000	0.000	0.000	0.000
130	A	255	ILE	0	0.000	-0.020	34.053	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	256	THR	0	-0.049	-0.026	28.664	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	257	THR	0	0.036	0.015	30.406	0.135	0.135	0.000	0.000	0.000	0.000
133	A	258	LEU	0	-0.053	-0.025	31.461	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	259	HIS	0	-0.020	-0.015	32.709	0.032	0.032	0.000	0.000	0.000	0.000
135	A	260	ASN	0	0.000	-0.009	28.550	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	261	LEU	0	0.005	0.006	31.688	-0.068	-0.068	0.000	0.000	0.000	0.000
137	A	262	LEU	0	-0.043	-0.029	34.084	-0.226	-0.226	0.000	0.000	0.000	0.000
138	A	263	LEU	0	-0.089	-0.030	32.256	-0.191	-0.191	0.000	0.000	0.000	0.000
139	A	264	HIS	0	-0.006	-0.013	29.591	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	265	GLN	0	-0.062	-0.009	33.269	0.294	0.294	0.000	0.000	0.000	0.000
141	A	266	GLU	-1	-0.789	-0.902	34.952	7.847	7.847	0.000	0.000	0.000	0.000
142	A	267	GLY	0	-0.059	-0.020	38.213	0.009	0.009	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.032	0.002	37.249	-0.170	-0.170	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.964	0.981	39.348	-7.779	-7.779	0.000	0.000	0.000	0.000
145	A	270	MET	0	-0.012	-0.011	41.876	-0.123	-0.123	0.000	0.000	0.000	0.000
146	A	271	ALA	0	0.022	0.023	41.213	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	272	VAL	0	0.034	-0.003	39.590	-0.123	-0.123	0.000	0.000	0.000	0.000
148	A	273	ARG	1	0.782	0.877	42.603	-7.162	-7.162	0.000	0.000	0.000	0.000
149	A	274	LEU	0	0.022	0.018	46.211	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	275	ALA	0	-0.032	0.002	43.710	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	276	GLY	0	-0.006	0.004	45.713	0.005	0.005	0.000	0.000	0.000	0.000
152	A	277	GLY	0	0.025	-0.001	43.464	0.038	0.038	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.010	0.001	44.313	0.020	0.020	0.000	0.000	0.000	0.000
154	A	279	GLN	0	0.117	0.058	46.160	0.211	0.211	0.000	0.000	0.000	0.000
155	A	280	LYS	1	0.974	0.989	43.990	-6.984	-6.984	0.000	0.000	0.000	0.000
156	A	281	MET	0	-0.041	-0.017	39.701	0.069	0.069	0.000	0.000	0.000	0.000
157	A	282	VAL	0	0.000	-0.013	43.397	0.063	0.063	0.000	0.000	0.000	0.000
158	A	283	ALA	0	-0.001	0.005	46.205	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	284	LEU	0	-0.007	0.002	39.808	0.004	0.004	0.000	0.000	0.000	0.000
160	A	285	LEU	0	-0.081	-0.035	42.855	0.139	0.139	0.000	0.000	0.000	0.000
161	A	286	ASN	0	-0.001	0.004	44.618	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	287	LYS	1	0.872	0.959	39.049	-7.778	-7.778	0.000	0.000	0.000	0.000
163	A	288	THR	0	0.072	0.028	40.943	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	289	ASN	0	0.018	0.006	33.631	0.089	0.089	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.097	0.042	35.897	0.042	0.042	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.951	0.965	28.903	-10.666	-10.666	0.000	0.000	0.000	0.000
167	A	292	PHE	0	0.016	0.020	34.469	0.157	0.157	0.000	0.000	0.000	0.000
168	A	293	LEU	0	0.037	0.016	35.874	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	294	ALA	0	-0.012	-0.007	35.899	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	295	ILE	0	0.007	0.019	32.253	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	296	THR	0	0.071	0.035	35.916	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	297	THR	0	-0.043	-0.042	39.066	-0.131	-0.131	0.000	0.000	0.000	0.000
173	A	298	ASP	-1	-0.854	-0.945	36.764	8.468	8.468	0.000	0.000	0.000	0.000
174	A	299	CYS	0	-0.015	0.009	37.561	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	300	LEU	0	-0.019	-0.013	39.869	-0.157	-0.157	0.000	0.000	0.000	0.000
176	A	301	GLN	0	-0.023	-0.003	41.513	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	302	ILE	0	-0.014	-0.006	37.250	-0.186	-0.186	0.000	0.000	0.000	0.000
178	A	303	LEU	0	-0.055	-0.032	41.700	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	304	ALA	0	0.031	0.029	44.155	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	305	TYR	0	-0.025	-0.031	44.704	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	306	GLY	0	-0.018	-0.006	47.011	0.042	0.042	0.000	0.000	0.000	0.000
182	A	307	ASN	0	0.035	0.028	48.779	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	308	GLN	0	0.051	0.019	50.667	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	309	GLU	-1	-0.819	-0.909	52.002	6.043	6.043	0.000	0.000	0.000	0.000
185	A	310	SER	0	0.015	-0.018	48.177	0.058	0.058	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.873	0.954	50.218	-6.248	-6.248	0.000	0.000	0.000	0.000
187	A	312	LEU	0	0.041	0.020	51.845	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	313	ILE	0	0.013	0.016	50.301	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	314	ILE	0	-0.025	0.002	47.549	0.001	0.001	0.000	0.000	0.000	0.000
190	A	315	LEU	0	-0.043	-0.029	51.001	0.010	0.010	0.000	0.000	0.000	0.000
191	A	316	ALA	0	-0.034	-0.012	54.577	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	317	SER	0	-0.032	-0.036	50.881	0.014	0.014	0.000	0.000	0.000	0.000
193	A	318	GLY	0	0.002	0.012	52.354	0.048	0.048	0.000	0.000	0.000	0.000
194	A	319	GLY	0	0.030	0.003	50.085	0.056	0.056	0.000	0.000	0.000	0.000
195	A	320	PRO	0	-0.015	-0.008	50.624	0.076	0.076	0.000	0.000	0.000	0.000
196	A	321	GLN	0	0.091	0.034	52.142	0.128	0.128	0.000	0.000	0.000	0.000
197	A	322	ALA	0	0.007	0.023	48.862	0.042	0.042	0.000	0.000	0.000	0.000
198	A	323	LEU	0	-0.022	-0.031	46.386	0.115	0.115	0.000	0.000	0.000	0.000
199	A	324	VAL	0	0.006	0.000	48.572	0.104	0.104	0.000	0.000	0.000	0.000
200	A	325	ASN	0	0.062	0.002	49.910	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	326	ILE	0	-0.024	0.028	44.089	0.069	0.069	0.000	0.000	0.000	0.000
202	A	327	MET	0	-0.053	-0.019	46.889	0.133	0.133	0.000	0.000	0.000	0.000
203	A	328	ARG	1	0.916	0.992	48.265	-5.871	-5.871	0.000	0.000	0.000	0.000
204	A	329	THR	0	-0.013	-0.025	46.463	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	330	TYR	0	-0.016	-0.008	42.012	0.161	0.161	0.000	0.000	0.000	0.000
206	A	331	THR	0	0.059	0.015	42.564	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	332	TYR	0	-0.011	-0.010	33.264	0.171	0.171	0.000	0.000	0.000	0.000
208	A	333	GLU	-1	-0.678	-0.835	38.339	8.238	8.238	0.000	0.000	0.000	0.000
209	A	334	LYS	1	0.976	0.985	32.532	-9.487	-9.487	0.000	0.000	0.000	0.000
210	A	335	LEU	0	-0.028	-0.003	37.870	0.028	0.028	0.000	0.000	0.000	0.000
211	A	336	LEU	0	0.071	0.049	39.980	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	337	TRP	0	0.047	0.035	37.211	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	338	THR	0	-0.027	-0.019	38.796	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	339	THR	0	0.003	-0.003	41.235	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	340	SER	0	-0.018	-0.040	44.328	-0.143	-0.143	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.863	0.936	38.886	-8.085	-8.085	0.000	0.000	0.000	0.000
217	A	342	VAL	0	0.026	0.013	44.112	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	343	LEU	0	0.042	0.019	46.580	-0.130	-0.130	0.000	0.000	0.000	0.000
219	A	344	LYS	1	0.911	0.980	46.209	-7.010	-7.010	0.000	0.000	0.000	0.000
220	A	345	VAL	0	-0.051	-0.006	46.562	-0.128	-0.128	0.000	0.000	0.000	0.000
221	A	346	LEU	0	-0.003	-0.012	49.890	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	347	SER	0	-0.031	-0.027	52.487	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	348	VAL	0	-0.031	-0.019	53.018	-0.109	-0.109	0.000	0.000	0.000	0.000
224	A	349	CYS	0	-0.096	0.006	55.193	-0.123	-0.123	0.000	0.000	0.000	0.000
225	A	350	SER	0	0.032	0.005	56.915	0.010	0.010	0.000	0.000	0.000	0.000
226	A	351	SER	0	0.041	0.001	58.481	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	352	ASN	0	0.054	-0.013	53.792	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	353	LYS	1	0.926	0.993	57.148	-5.348	-5.348	0.000	0.000	0.000	0.000
229	A	354	PRO	0	0.034	0.007	58.591	0.018	0.018	0.000	0.000	0.000	0.000
230	A	355	ALA	0	0.028	0.015	57.409	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	356	ILE	0	-0.055	-0.042	53.482	0.049	0.049	0.000	0.000	0.000	0.000
232	A	357	VAL	0	-0.024	-0.008	56.627	0.041	0.041	0.000	0.000	0.000	0.000
233	A	358	GLU	-1	-0.890	-0.924	59.692	5.048	5.048	0.000	0.000	0.000	0.000
234	A	359	ALA	0	-0.067	-0.023	55.899	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	360	GLY	0	0.004	-0.002	57.198	0.055	0.055	0.000	0.000	0.000	0.000
236	A	361	GLY	0	-0.018	-0.023	54.678	0.094	0.094	0.000	0.000	0.000	0.000
237	A	362	MET	0	-0.034	0.006	54.915	0.124	0.124	0.000	0.000	0.000	0.000
238	A	363	GLN	0	0.118	0.058	56.301	0.139	0.139	0.000	0.000	0.000	0.000
239	A	364	ALA	0	-0.020	-0.004	52.378	0.080	0.080	0.000	0.000	0.000	0.000
240	A	365	LEU	0	-0.049	-0.039	50.629	0.129	0.129	0.000	0.000	0.000	0.000
241	A	366	GLY	0	0.024	-0.006	52.253	0.080	0.080	0.000	0.000	0.000	0.000
242	A	367	LEU	0	-0.057	-0.006	51.846	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	368	HIS	1	0.827	0.879	47.926	-6.504	-6.504	0.000	0.000	0.000	0.000
244	A	369	LEU	0	-0.001	0.010	49.335	0.115	0.115	0.000	0.000	0.000	0.000
245	A	370	THR	0	0.052	0.020	50.973	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	371	ASP	-1	-0.909	-0.955	44.268	7.386	7.386	0.000	0.000	0.000	0.000
247	A	372	PRO	0	0.032	0.009	43.056	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	373	SER	0	-0.048	-0.013	41.336	0.103	0.103	0.000	0.000	0.000	0.000
249	A	374	GLN	0	0.096	0.035	43.007	-0.183	-0.183	0.000	0.000	0.000	0.000
250	A	375	ARG	1	0.835	0.923	36.491	-8.533	-8.533	0.000	0.000	0.000	0.000
251	A	376	LEU	0	-0.049	-0.020	43.548	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	377	VAL	0	0.068	0.058	45.053	-0.137	-0.137	0.000	0.000	0.000	0.000
253	A	378	GLN	0	0.052	0.016	47.181	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	379	ASN	0	0.030	-0.011	44.141	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	380	CYS	0	-0.065	-0.028	48.206	-0.094	-0.094	0.000	0.000	0.000	0.000
256	A	381	LEU	0	0.043	0.027	50.658	-0.147	-0.147	0.000	0.000	0.000	0.000
257	A	382	TRP	0	-0.051	-0.018	47.076	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	383	THR	0	0.010	-0.011	50.645	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	384	LEU	0	0.012	0.019	53.319	-0.101	-0.101	0.000	0.000	0.000	0.000
260	A	385	ARG	1	0.998	1.014	55.594	-5.796	-5.796	0.000	0.000	0.000	0.000
261	A	386	ASN	0	-0.103	-0.040	54.764	0.023	0.023	0.000	0.000	0.000	0.000
262	A	387	LEU	0	0.016	-0.009	55.447	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	388	SER	0	0.012	-0.018	59.402	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	389	ASP	-1	-0.968	-0.973	61.869	5.095	5.095	0.000	0.000	0.000	0.000
265	A	390	ALA	0	-0.009	-0.006	62.642	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.028	-0.007	61.880	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	392	THR	0	-0.007	-0.006	64.042	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	393	LYS	1	0.932	0.956	66.911	-4.643	-4.643	0.000	0.000	0.000	0.000
269	A	394	GLN	0	0.028	0.031	62.646	0.044	0.044	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.888	-0.951	65.338	4.598	4.598	0.000	0.000	0.000	0.000
271	A	396	GLY	0	0.004	0.007	63.880	0.083	0.083	0.000	0.000	0.000	0.000
272	A	397	MET	0	-0.029	-0.015	61.854	0.140	0.140	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.849	-0.931	62.879	5.015	5.015	0.000	0.000	0.000	0.000
274	A	399	GLY	0	0.050	0.032	59.830	0.024	0.024	0.000	0.000	0.000	0.000
275	A	400	LEU	0	0.018	0.028	57.313	0.062	0.062	0.000	0.000	0.000	0.000
276	A	401	LEU	0	-0.012	-0.016	59.712	0.029	0.029	0.000	0.000	0.000	0.000
277	A	402	GLY	0	0.031	0.008	62.666	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	403	THR	0	-0.001	-0.024	55.711	0.037	0.037	0.000	0.000	0.000	0.000
279	A	404	LEU	0	-0.081	-0.053	57.806	0.058	0.058	0.000	0.000	0.000	0.000
280	A	405	VAL	0	0.024	0.007	59.735	0.013	0.013	0.000	0.000	0.000	0.000
281	A	406	GLN	0	-0.009	0.006	57.280	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	407	LEU	0	-0.001	0.006	54.251	0.024	0.024	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.044	-0.013	57.636	0.043	0.043	0.000	0.000	0.000	0.000
284	A	409	GLY	0	-0.042	-0.025	59.681	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	410	SER	0	-0.065	-0.029	53.539	0.074	0.074	0.000	0.000	0.000	0.000
286	A	411	ASP	-1	-0.893	-0.947	52.970	5.915	5.915	0.000	0.000	0.000	0.000
287	A	412	ASP	-1	-0.914	-0.950	50.370	6.348	6.348	0.000	0.000	0.000	0.000
288	A	413	ILE	0	0.059	0.008	53.298	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	414	ASN	0	0.005	0.009	50.666	-0.229	-0.229	0.000	0.000	0.000	0.000
290	A	415	VAL	0	-0.025	-0.010	52.055	-0.076	-0.076	0.000	0.000	0.000	0.000
291	A	416	VAL	0	0.030	0.029	54.570	-0.090	-0.090	0.000	0.000	0.000	0.000
292	A	417	THR	0	0.013	-0.002	57.399	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	418	CYS	0	-0.101	-0.055	54.021	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	419	ALA	0	0.024	0.036	57.605	-0.061	-0.061	0.000	0.000	0.000	0.000
295	A	420	ALA	0	0.036	0.010	59.106	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	421	GLY	0	-0.047	-0.032	61.235	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	422	ILE	0	-0.008	-0.009	56.751	-0.067	-0.067	0.000	0.000	0.000	0.000
298	A	423	LEU	0	0.039	0.027	61.376	-0.084	-0.084	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.007	0.013	64.253	-0.116	-0.116	0.000	0.000	0.000	0.000
300	A	425	ASN	0	-0.015	-0.011	63.046	0.010	0.010	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.027	0.005	61.590	-0.060	-0.060	0.000	0.000	0.000	0.000
302	A	427	THR	0	-0.033	-0.025	65.950	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	428	CYS	0	-0.083	-0.042	68.969	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	429	ASN	0	-0.072	-0.037	70.920	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	430	ASN	0	0.098	0.028	69.609	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	431	TYR	0	0.068	0.028	72.231	0.050	0.050	0.000	0.000	0.000	0.000
307	A	432	LYS	1	0.957	0.993	71.225	-4.477	-4.477	0.000	0.000	0.000	0.000
308	A	433	ASN	0	-0.003	-0.015	66.860	0.116	0.116	0.000	0.000	0.000	0.000
309	A	434	LYS	1	0.842	0.931	69.677	-4.320	-4.320	0.000	0.000	0.000	0.000
310	A	435	MET	0	0.038	0.021	72.041	0.016	0.016	0.000	0.000	0.000	0.000
311	A	436	MET	0	0.043	0.035	66.117	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	437	VAL	0	0.023	0.018	66.909	0.031	0.031	0.000	0.000	0.000	0.000
313	A	438	CYS	0	-0.085	-0.051	68.764	0.010	0.010	0.000	0.000	0.000	0.000
314	A	439	GLN	0	-0.024	-0.004	70.768	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	440	VAL	0	-0.021	-0.001	65.894	0.037	0.037	0.000	0.000	0.000	0.000
316	A	441	GLY	0	0.046	0.032	66.904	0.060	0.060	0.000	0.000	0.000	0.000
317	A	442	GLY	0	0.022	-0.004	67.327	0.032	0.032	0.000	0.000	0.000	0.000
318	A	443	ILE	0	-0.026	-0.010	68.404	0.022	0.022	0.000	0.000	0.000	0.000
319	A	444	GLU	-1	-0.902	-0.944	68.858	4.690	4.690	0.000	0.000	0.000	0.000
320	A	445	ALA	0	0.014	0.007	64.900	0.030	0.030	0.000	0.000	0.000	0.000
321	A	446	LEU	0	0.015	0.003	65.686	0.049	0.049	0.000	0.000	0.000	0.000
322	A	447	VAL	0	-0.017	-0.012	67.576	0.011	0.011	0.000	0.000	0.000	0.000
323	A	448	ARG	1	0.961	0.977	65.537	-4.867	-4.867	0.000	0.000	0.000	0.000
324	A	449	THR	0	0.006	-0.010	63.120	0.076	0.076	0.000	0.000	0.000	0.000
325	A	450	VAL	0	-0.027	-0.015	65.330	0.044	0.044	0.000	0.000	0.000	0.000
326	A	451	LEU	0	-0.066	-0.028	68.042	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	452	ARG	1	0.955	1.000	57.924	-5.467	-5.467	0.000	0.000	0.000	0.000
328	A	453	ALA	0	-0.019	-0.016	63.304	0.060	0.060	0.000	0.000	0.000	0.000
329	A	454	GLY	0	-0.020	0.006	64.236	0.060	0.060	0.000	0.000	0.000	0.000
330	A	455	ASP	-1	-0.891	-0.958	64.957	4.996	4.996	0.000	0.000	0.000	0.000
331	A	456	ARG	1	0.927	0.952	59.272	-5.363	-5.363	0.000	0.000	0.000	0.000
332	A	457	GLU	-1	-0.790	-0.927	64.094	4.741	4.741	0.000	0.000	0.000	0.000
333	A	458	ASP	-1	-0.934	-0.951	60.821	5.302	5.302	0.000	0.000	0.000	0.000
334	A	459	ILE	0	-0.094	-0.058	60.127	0.048	0.048	0.000	0.000	0.000	0.000
335	A	460	THR	0	0.027	0.004	63.390	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	461	GLU	-1	-0.879	-0.920	66.505	4.809	4.809	0.000	0.000	0.000	0.000
337	A	462	PRO	0	-0.038	-0.010	63.311	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	463	ALA	0	0.049	0.016	65.902	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	464	ILE	0	-0.003	-0.009	67.269	-0.065	-0.065	0.000	0.000	0.000	0.000
340	A	465	CYS	0	-0.064	-0.035	69.083	-0.091	-0.091	0.000	0.000	0.000	0.000
341	A	466	ALA	0	0.043	0.032	67.724	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	467	LEU	0	0.045	0.025	69.839	-0.065	-0.065	0.000	0.000	0.000	0.000
343	A	468	ARG	1	0.940	0.981	72.673	-4.477	-4.477	0.000	0.000	0.000	0.000
344	A	469	HIS	0	-0.089	-0.036	70.285	-0.118	-0.118	0.000	0.000	0.000	0.000
345	A	470	LEU	0	-0.039	-0.019	69.716	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	471	THR	0	-0.013	-0.007	74.128	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	472	SER	0	-0.011	-0.018	77.563	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	473	ARG	1	0.895	0.942	77.923	-4.041	-4.041	0.000	0.000	0.000	0.000
349	A	474	HIS	0	0.030	-0.004	76.127	0.033	0.033	0.000	0.000	0.000	0.000
350	A	475	GLN	0	0.109	0.061	79.154	0.030	0.030	0.000	0.000	0.000	0.000
351	A	476	ASP	-1	-0.838	-0.903	76.891	4.162	4.162	0.000	0.000	0.000	0.000
352	A	477	ALA	0	-0.080	-0.041	78.364	0.030	0.030	0.000	0.000	0.000	0.000
353	A	478	GLU	-1	-0.920	-0.997	79.540	3.826	3.826	0.000	0.000	0.000	0.000
354	A	479	MET	0	0.017	0.020	74.603	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	480	ALA	0	0.052	0.014	75.685	0.003	0.003	0.000	0.000	0.000	0.000
356	A	481	GLN	0	-0.018	0.007	77.304	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	482	ASN	0	0.035	0.017	80.062	-0.039	-0.039	0.000	0.000	0.000	0.000
358	A	483	ALA	0	0.030	0.028	75.517	0.006	0.006	0.000	0.000	0.000	0.000
359	A	484	VAL	0	-0.022	-0.026	75.351	0.035	0.035	0.000	0.000	0.000	0.000
360	A	485	ARG	1	0.876	0.947	76.614	-3.914	-3.914	0.000	0.000	0.000	0.000
361	A	486	LEU	0	-0.036	-0.021	77.965	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	487	HIS	0	-0.016	0.004	73.091	0.009	0.009	0.000	0.000	0.000	0.000
363	A	488	TYR	0	-0.034	-0.015	74.143	0.035	0.035	0.000	0.000	0.000	0.000
364	A	489	GLY	0	0.056	0.023	74.740	0.050	0.050	0.000	0.000	0.000	0.000
365	A	490	LEU	0	-0.015	-0.018	75.670	0.012	0.012	0.000	0.000	0.000	0.000
366	A	491	PRO	0	0.031	0.015	77.304	0.001	0.001	0.000	0.000	0.000	0.000
367	A	492	VAL	0	0.006	0.002	71.710	0.000	0.000	0.000	0.000	0.000	0.000
368	A	493	VAL	0	-0.008	-0.004	74.759	0.032	0.032	0.000	0.000	0.000	0.000
369	A	494	VAL	0	0.003	-0.006	76.226	0.004	0.004	0.000	0.000	0.000	0.000
370	A	495	LYS	1	0.954	0.992	71.818	-4.537	-4.537	0.000	0.000	0.000	0.000
371	A	496	LEU	0	-0.008	-0.006	71.241	0.005	0.005	0.000	0.000	0.000	0.000
372	A	497	LEU	0	-0.009	0.009	75.005	0.003	0.003	0.000	0.000	0.000	0.000
373	A	498	HIS	0	-0.012	-0.001	77.586	-0.039	-0.039	0.000	0.000	0.000	0.000
374	A	499	PRO	0	0.002	0.007	75.307	0.057	0.057	0.000	0.000	0.000	0.000
375	A	500	PRO	0	0.003	-0.006	70.487	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	501	SER	0	0.028	0.016	71.776	0.057	0.057	0.000	0.000	0.000	0.000
377	A	502	HIS	1	0.909	0.960	68.119	-4.766	-4.766	0.000	0.000	0.000	0.000
378	A	503	TRP	0	0.065	0.023	72.546	-0.031	-0.031	0.000	0.000	0.000	0.000
379	A	504	PRO	0	0.026	0.016	69.726	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	505	LEU	0	0.031	0.040	69.752	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	506	ILE	0	0.018	0.015	72.027	-0.051	-0.051	0.000	0.000	0.000	0.000
382	A	507	LYS	1	0.885	0.957	75.035	-4.352	-4.352	0.000	0.000	0.000	0.000
383	A	508	ALA	0	-0.028	-0.022	72.466	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	509	THR	0	-0.003	-0.026	74.150	-0.012	-0.012	0.000	0.000	0.000	0.000
385	A	510	VAL	0	-0.017	-0.013	75.934	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	511	GLY	0	-0.037	-0.022	78.114	-0.048	-0.048	0.000	0.000	0.000	0.000
387	A	512	LEU	0	-0.031	-0.011	74.220	-0.038	-0.038	0.000	0.000	0.000	0.000
388	A	513	ILE	0	0.055	0.013	77.705	-0.038	-0.038	0.000	0.000	0.000	0.000
389	A	514	ARG	1	0.992	1.002	80.753	-3.948	-3.948	0.000	0.000	0.000	0.000
390	A	515	ASN	0	-0.050	-0.027	78.534	-0.087	-0.087	0.000	0.000	0.000	0.000
391	A	516	LEU	0	0.013	0.014	77.880	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	517	ALA	0	0.002	-0.001	81.793	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	518	LEU	0	-0.122	-0.049	82.940	-0.058	-0.058	0.000	0.000	0.000	0.000
394	A	519	CYS	0	-0.019	0.022	84.171	-0.053	-0.053	0.000	0.000	0.000	0.000
395	A	520	PRO	0	0.081	0.024	86.290	0.015	0.015	0.000	0.000	0.000	0.000
396	A	521	ALA	0	-0.001	-0.003	85.954	-0.020	-0.020	0.000	0.000	0.000	0.000
397	A	522	ASN	0	-0.019	-0.039	82.577	0.032	0.032	0.000	0.000	0.000	0.000
398	A	523	HIS	0	0.014	0.029	85.771	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	524	ALA	0	0.050	0.007	88.804	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	525	PRO	0	0.022	0.016	84.632	0.013	0.013	0.000	0.000	0.000	0.000
401	A	526	LEU	0	-0.021	-0.014	82.047	0.043	0.043	0.000	0.000	0.000	0.000
402	A	527	ARG	1	0.886	0.961	85.162	-3.548	-3.548	0.000	0.000	0.000	0.000
403	A	528	GLU	-1	-0.948	-0.981	86.788	3.704	3.704	0.000	0.000	0.000	0.000
404	A	529	GLN	0	-0.053	-0.019	81.593	0.052	0.052	0.000	0.000	0.000	0.000
405	A	530	GLY	0	0.019	0.019	83.815	0.028	0.028	0.000	0.000	0.000	0.000
406	A	531	ALA	0	0.003	-0.009	83.956	0.026	0.026	0.000	0.000	0.000	0.000
407	A	532	ILE	0	0.013	0.009	85.053	0.014	0.014	0.000	0.000	0.000	0.000
408	A	533	PRO	0	0.041	0.015	87.639	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	534	ARG	1	0.897	0.961	79.334	-4.068	-4.068	0.000	0.000	0.000	0.000
410	A	535	LEU	0	-0.004	-0.005	82.811	0.016	0.016	0.000	0.000	0.000	0.000
411	A	536	VAL	0	0.051	0.031	85.487	0.003	0.003	0.000	0.000	0.000	0.000
412	A	537	GLN	0	-0.005	0.000	85.033	0.030	0.030	0.000	0.000	0.000	0.000
413	A	538	LEU	0	-0.040	-0.037	80.706	0.002	0.002	0.000	0.000	0.000	0.000
414	A	539	LEU	0	0.023	0.023	84.469	0.017	0.017	0.000	0.000	0.000	0.000
415	A	540	VAL	0	0.038	0.022	86.943	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	541	ARG	1	0.885	0.954	84.791	-3.728	-3.728	0.000	0.000	0.000	0.000
417	A	542	ALA	0	0.067	0.025	83.307	0.003	0.003	0.000	0.000	0.000	0.000
418	A	543	HIS	0	0.032	0.019	84.712	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	544	GLN	0	0.018	0.010	88.077	0.016	0.016	0.000	0.000	0.000	0.000
420	A	545	ASP	-1	-0.973	-1.034	82.933	3.955	3.955	0.000	0.000	0.000	0.000
421	A	546	THR	0	-0.041	-0.052	84.888	0.002	0.002	0.000	0.000	0.000	0.000
422	A	547	GLN	0	0.030	0.012	86.879	0.004	0.004	0.000	0.000	0.000	0.000
423	A	548	ARG	1	0.893	0.983	85.288	-3.828	-3.828	0.000	0.000	0.000	0.000
424	A	549	ARG	1	0.857	0.940	79.494	-4.025	-4.025	0.000	0.000	0.000	0.000
425	A	550	THR	0	-0.003	0.030	86.699	0.005	0.005	0.000	0.000	0.000	0.000
426	A	551	SER	0	0.007	0.005	89.886	0.007	0.007	0.000	0.000	0.000	0.000
427	A	552	MET	0	0.023	-0.002	88.744	0.034	0.034	0.000	0.000	0.000	0.000
428	A	553	GLY	0	-0.009	0.003	85.937	0.017	0.017	0.000	0.000	0.000	0.000
429	A	554	GLY	0	-0.025	-0.015	84.214	0.050	0.050	0.000	0.000	0.000	0.000
430	A	555	THR	0	-0.040	-0.031	81.568	0.068	0.068	0.000	0.000	0.000	0.000
431	A	556	GLN	0	0.047	0.020	80.446	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	557	GLN	0	-0.031	-0.004	78.199	0.025	0.025	0.000	0.000	0.000	0.000
433	A	558	GLN	0	0.054	0.025	80.547	0.004	0.004	0.000	0.000	0.000	0.000
434	A	559	PHE	0	-0.029	-0.017	75.123	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	560	VAL	0	0.010	-0.004	75.550	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	561	GLU	-1	-0.916	-0.964	71.370	4.547	4.547	0.000	0.000	0.000	0.000
437	A	562	GLY	0	-0.001	0.009	71.173	0.059	0.059	0.000	0.000	0.000	0.000
438	A	563	VAL	0	-0.020	-0.002	72.461	-0.033	-0.033	0.000	0.000	0.000	0.000
439	A	564	ARG	1	0.934	0.991	75.310	-4.159	-4.159	0.000	0.000	0.000	0.000
440	A	565	MET	0	0.066	0.023	78.505	-0.029	-0.029	0.000	0.000	0.000	0.000
441	A	566	GLU	-1	-0.875	-0.943	81.584	3.876	3.876	0.000	0.000	0.000	0.000
442	A	567	GLU	-1	-0.879	-0.957	77.360	4.242	4.242	0.000	0.000	0.000	0.000
443	A	568	ILE	0	-0.022	-0.012	78.180	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	569	VAL	0	0.042	0.020	81.828	-0.024	-0.024	0.000	0.000	0.000	0.000
445	A	570	GLU	-1	-0.927	-0.962	83.679	3.890	3.890	0.000	0.000	0.000	0.000
446	A	571	ALA	0	0.003	0.007	81.179	-0.023	-0.023	0.000	0.000	0.000	0.000
447	A	572	CYS	0	-0.016	-0.015	83.186	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	573	THR	0	0.055	0.031	85.094	-0.037	-0.037	0.000	0.000	0.000	0.000
449	A	574	GLY	0	0.006	-0.006	86.511	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	575	ALA	0	-0.084	-0.053	83.979	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	576	LEU	0	-0.025	-0.023	85.883	-0.013	-0.013	0.000	0.000	0.000	0.000
452	A	577	HIS	0	0.011	0.007	89.295	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	578	ILE	0	-0.070	-0.028	86.645	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	579	LEU	0	-0.026	-0.012	86.630	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	580	ALA	0	-0.009	-0.001	89.484	-0.018	-0.018	0.000	0.000	0.000	0.000
456	A	581	ARG	1	0.978	0.986	89.759	-3.648	-3.648	0.000	0.000	0.000	0.000
457	A	582	ASP	-1	-0.908	-0.949	92.845	3.457	3.457	0.000	0.000	0.000	0.000
458	A	583	ILE	0	0.093	0.012	94.811	0.004	0.004	0.000	0.000	0.000	0.000
459	A	584	HIS	0	0.038	0.009	95.327	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	585	ASN	0	0.011	-0.006	90.884	0.024	0.024	0.000	0.000	0.000	0.000
461	A	586	ARG	1	0.869	0.979	94.101	-3.304	-3.304	0.000	0.000	0.000	0.000
462	A	587	ILE	0	-0.008	0.005	96.774	-0.016	-0.016	0.000	0.000	0.000	0.000
463	A	588	VAL	0	-0.048	-0.020	92.469	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	589	ILE	0	-0.021	-0.025	92.227	0.006	0.006	0.000	0.000	0.000	0.000
465	A	590	ARG	1	0.913	0.972	94.555	-3.169	-3.169	0.000	0.000	0.000	0.000
466	A	591	GLY	0	0.044	0.029	97.949	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	592	LEU	0	-0.103	-0.048	91.643	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	593	ASN	0	-0.025	-0.008	95.851	-0.011	-0.011	0.000	0.000	0.000	0.000
469	A	594	THR	0	-0.009	-0.021	93.428	0.011	0.011	0.000	0.000	0.000	0.000
470	A	595	ILE	0	0.017	0.013	96.287	0.018	0.018	0.000	0.000	0.000	0.000
471	A	596	PRO	0	0.078	0.041	98.378	0.008	0.008	0.000	0.000	0.000	0.000
472	A	597	LEU	0	-0.038	-0.014	91.692	0.013	0.013	0.000	0.000	0.000	0.000
473	A	598	PHE	0	-0.002	-0.034	91.568	0.029	0.029	0.000	0.000	0.000	0.000
474	A	599	VAL	0	0.059	0.036	95.749	0.013	0.013	0.000	0.000	0.000	0.000
475	A	600	GLN	0	0.030	0.018	96.277	-0.032	-0.032	0.000	0.000	0.000	0.000
476	A	601	LEU	0	-0.066	-0.029	91.082	0.022	0.022	0.000	0.000	0.000	0.000
477	A	602	LEU	0	-0.034	-0.015	94.038	0.032	0.032	0.000	0.000	0.000	0.000
478	A	603	TYR	0	0.012	0.005	96.662	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	604	SER	0	-0.040	-0.008	90.207	0.023	0.023	0.000	0.000	0.000	0.000
480	A	605	PRO	0	0.022	0.009	89.894	-0.015	-0.015	0.000	0.000	0.000	0.000
481	A	606	ILE	0	-0.027	-0.015	85.748	0.024	0.024	0.000	0.000	0.000	0.000
482	A	607	GLU	-1	-0.833	-0.939	89.283	3.607	3.607	0.000	0.000	0.000	0.000
483	A	608	ASN	0	-0.037	-0.011	84.866	-0.043	-0.043	0.000	0.000	0.000	0.000
484	A	609	ILE	0	-0.002	0.002	86.968	0.001	0.001	0.000	0.000	0.000	0.000
485	A	610	GLN	0	0.099	0.048	89.477	-0.048	-0.048	0.000	0.000	0.000	0.000
486	A	611	ARG	1	0.923	0.983	88.766	-3.663	-3.663	0.000	0.000	0.000	0.000
487	A	612	VAL	0	-0.067	-0.022	87.453	-0.024	-0.024	0.000	0.000	0.000	0.000
488	A	613	ALA	0	-0.011	0.009	90.896	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	614	ALA	0	0.073	0.010	93.532	-0.026	-0.026	0.000	0.000	0.000	0.000
490	A	615	GLY	0	-0.041	-0.014	93.658	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	616	VAL	0	0.023	-0.012	92.853	-0.021	-0.021	0.000	0.000	0.000	0.000
492	A	617	LEU	0	-0.015	-0.002	94.679	-0.024	-0.024	0.000	0.000	0.000	0.000
493	A	618	CYS	0	-0.008	0.005	97.292	-0.047	-0.047	0.000	0.000	0.000	0.000
494	A	619	GLU	-1	-0.956	-0.992	94.511	3.384	3.384	0.000	0.000	0.000	0.000
495	A	620	LEU	0	-0.030	-0.016	96.511	-0.016	-0.016	0.000	0.000	0.000	0.000
496	A	621	ALA	0	0.016	0.011	99.732	-0.032	-0.032	0.000	0.000	0.000	0.000
497	A	622	GLN	0	-0.127	-0.054	99.496	-0.014	-0.014	0.000	0.000	0.000	0.000
498	A	623	ASP	-1	-0.802	-0.889	101.862	3.202	3.202	0.000	0.000	0.000	0.000
499	A	624	LYS	1	1.042	1.027	105.089	-2.889	-2.889	0.000	0.000	0.000	0.000
500	A	625	GLU	-1	-0.857	-0.930	106.200	3.054	3.054	0.000	0.000	0.000	0.000
501	A	626	ALA	0	-0.018	-0.031	102.344	0.003	0.003	0.000	0.000	0.000	0.000
502	A	627	ALA	0	0.001	0.001	104.414	0.014	0.014	0.000	0.000	0.000	0.000
503	A	628	GLU	-1	-0.919	-0.973	106.210	2.961	2.961	0.000	0.000	0.000	0.000
504	A	629	ALA	0	-0.077	-0.035	104.484	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	630	ILE	0	-0.021	-0.015	101.117	0.018	0.018	0.000	0.000	0.000	0.000
506	A	631	GLU	-1	-0.908	-0.968	104.419	2.950	2.950	0.000	0.000	0.000	0.000
507	A	632	ALA	0	-0.043	-0.014	107.714	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	633	GLU	-1	-0.974	-0.976	102.316	3.188	3.188	0.000	0.000	0.000	0.000
509	A	634	GLY	0	-0.011	-0.003	105.009	0.014	0.014	0.000	0.000	0.000	0.000
510	A	635	ALA	0	0.010	-0.006	102.993	0.019	0.019	0.000	0.000	0.000	0.000
511	A	636	THR	0	0.046	-0.003	104.482	0.020	0.020	0.000	0.000	0.000	0.000
512	A	637	ALA	0	-0.001	0.026	106.953	0.000	0.000	0.000	0.000	0.000	0.000
513	A	638	PRO	0	0.005	0.021	101.563	0.004	0.004	0.000	0.000	0.000	0.000
514	A	639	LEU	0	0.013	0.001	100.672	0.021	0.021	0.000	0.000	0.000	0.000
515	A	640	THR	0	-0.020	-0.046	103.064	0.002	0.002	0.000	0.000	0.000	0.000
516	A	641	GLU	-1	-0.946	-0.958	101.796	3.191	3.191	0.000	0.000	0.000	0.000
517	A	642	LEU	0	-0.074	-0.031	97.690	0.020	0.020	0.000	0.000	0.000	0.000
518	A	643	LEU	0	0.009	-0.001	99.983	0.034	0.034	0.000	0.000	0.000	0.000
519	A	644	HIS	0	-0.009	0.000	102.002	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	645	SER	0	-0.017	0.007	95.960	0.033	0.033	0.000	0.000	0.000	0.000
521	A	646	ARG	1	0.965	0.984	91.674	-3.529	-3.529	0.000	0.000	0.000	0.000
522	A	647	ASN	0	-0.015	-0.020	90.457	0.033	0.033	0.000	0.000	0.000	0.000
523	A	648	GLU	-1	-0.862	-0.938	93.510	3.402	3.402	0.000	0.000	0.000	0.000
524	A	649	GLY	0	-0.078	-0.047	93.429	-0.023	-0.023	0.000	0.000	0.000	0.000
525	A	650	VAL	0	-0.017	-0.004	93.361	-0.022	-0.022	0.000	0.000	0.000	0.000
526	A	651	ALA	0	0.088	0.062	95.751	-0.023	-0.023	0.000	0.000	0.000	0.000
527	A	652	THR	0	0.003	0.000	97.252	-0.040	-0.040	0.000	0.000	0.000	0.000
528	A	653	TYR	0	-0.042	-0.039	92.209	-0.012	-0.012	0.000	0.000	0.000	0.000
529	A	654	ALA	0	0.003	0.012	98.463	-0.022	-0.022	0.000	0.000	0.000	0.000
530	A	655	ALA	0	0.069	0.014	100.681	-0.032	-0.032	0.000	0.000	0.000	0.000
531	A	656	ALA	0	-0.070	-0.034	100.782	-0.032	-0.032	0.000	0.000	0.000	0.000
532	A	657	VAL	0	0.005	-0.004	100.453	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	658	LEU	0	0.002	-0.004	103.360	-0.032	-0.032	0.000	0.000	0.000	0.000
534	A	659	PHE	0	-0.052	-0.024	106.329	-0.033	-0.033	0.000	0.000	0.000	0.000
535	A	660	ARG	1	0.909	0.951	101.420	-3.212	-3.212	0.000	0.000	0.000	0.000
536	A	661	MET	0	-0.024	0.028	105.922	-0.019	-0.019	0.000	0.000	0.000	0.000
537	A	662	SER	0	-0.049	-0.045	108.977	-0.036	-0.036	0.000	0.000	0.000	0.000
538	A	663	GLU	-1	-0.964	-0.974	110.346	2.884	2.884	0.000	0.000	0.000	0.000
539	A	664	ASP	-1	-0.919	-0.942	112.232	2.883	2.883	0.000	0.000	0.000	0.000
540	A	665	LYS	1	0.872	0.956	113.561	-2.898	-2.898	0.000	0.000	0.000	0.000
541	A	666	PRO	0	0.007	0.006	117.171	-0.017	-0.017	0.000	0.000	0.000	0.000
542	A	667	GLN	0	0.041	-0.012	119.298	0.030	0.030	0.000	0.000	0.000	0.000
543	A	668	ASP	-1	-0.942	-0.974	120.754	2.703	2.703	0.000	0.000	0.000	0.000
544	A	669	TYR	0	0.102	0.041	111.813	0.002	0.002	0.000	0.000	0.000	0.000
545	A	670	LYS	1	0.980	0.993	114.693	-2.822	-2.822	0.000	0.000	0.000	0.000
546	A	671	LYS	1	0.830	0.932	115.132	-2.724	-2.724	0.000	0.000	0.000	0.000
547	A	672	ARG	1	1.011	0.997	115.753	-2.757	-2.757	0.000	0.000	0.000	0.000
548	A	673	LEU	0	0.014	0.021	109.536	0.013	0.013	0.000	0.000	0.000	0.000
549	A	674	SER	0	0.010	-0.006	111.580	0.025	0.025	0.000	0.000	0.000	0.000
550	A	675	VAL	0	-0.055	-0.012	112.049	0.012	0.012	0.000	0.000	0.000	0.000
551	A	676	GLU	-1	-0.854	-0.890	108.981	3.009	3.009	0.000	0.000	0.000	0.000
552	A	677	LEU	0	0.017	0.000	106.351	0.022	0.022	0.000	0.000	0.000	0.000
553	A	678	THR	0	-0.058	-0.027	107.496	0.026	0.026	0.000	0.000	0.000	0.000
554	A	679	SER	0	-0.107	-0.069	109.455	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	680	SER	0	-0.059	-0.053	107.147	0.000	0.000	0.000	0.000	0.000	0.000
556	A	681	LEU	0	-0.062	-0.004	101.286	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:GLU)