FMO DATABASE

FMODB ID: G65M1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9894541.706224
FMO2-HF: Nuclear repulsion	9678726.429893
FMO2-HF: Total energy	-215815.276331
FMO2-MP2: Total energy	-216435.544574

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.
-199.039	-194.436	23.242	-11.813	-16.032	0.146

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 : -0.773 / q_NPA : -0.900

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	-0.050	-0.025	3.664	-6.084	-3.397	0.026	-1.405	-1.308	0.005
4	A	129	GLN	0	0.072	0.026	4.033	-4.709	-4.486	-0.001	-0.022	-0.201	0.000
5	A	130	MET	0	0.064	0.017	4.409	8.330	8.514	-0.001	-0.013	-0.169	0.000
6	A	131	LEU	0	0.011	0.013	6.222	2.207	2.207	0.000	0.000	0.000	0.000
7	A	132	LYS	1	0.855	0.932	2.220	-52.012	-49.907	3.525	-2.448	-3.183	0.019
8	A	133	HIS	0	0.054	0.015	1.711	-37.581	-39.436	17.947	-8.236	-7.856	0.092
9	A	134	ALA	0	-0.005	0.005	3.203	-8.555	-10.391	0.191	2.171	-0.525	0.008
10	A	135	VAL	0	0.012	0.008	5.704	-4.318	-4.318	0.000	0.000	0.000	0.000
11	A	136	VAL	0	-0.009	0.004	2.689	-11.870	-8.866	1.556	-1.858	-2.702	0.022
12	A	137	ASN	0	0.001	-0.025	5.260	-6.226	-6.135	-0.001	-0.002	-0.088	0.000
13	A	138	LEU	0	-0.041	0.001	6.868	-5.070	-5.070	0.000	0.000	0.000	0.000
14	A	139	ILE	0	-0.015	-0.015	8.092	-3.434	-3.434	0.000	0.000	0.000	0.000
15	A	140	ASN	0	0.005	-0.004	6.395	-5.905	-5.905	0.000	0.000	0.000	0.000
16	A	141	TYR	0	-0.017	-0.021	9.993	-3.471	-3.471	0.000	0.000	0.000	0.000
17	A	142	GLN	0	-0.014	-0.028	12.078	-2.544	-2.544	0.000	0.000	0.000	0.000
18	A	143	ASP	-1	-0.922	-0.940	13.253	19.290	19.290	0.000	0.000	0.000	0.000
19	A	144	ASP	-1	-0.724	-0.863	13.536	20.177	20.177	0.000	0.000	0.000	0.000
20	A	145	ALA	0	-0.038	-0.006	15.665	-1.411	-1.411	0.000	0.000	0.000	0.000
21	A	146	GLU	-1	-0.882	-0.922	17.918	13.590	13.590	0.000	0.000	0.000	0.000
22	A	147	LEU	0	0.001	0.008	17.580	-1.109	-1.109	0.000	0.000	0.000	0.000
23	A	148	ALA	0	-0.014	-0.001	19.815	-0.844	-0.844	0.000	0.000	0.000	0.000
24	A	149	THR	0	-0.050	-0.041	21.689	-0.960	-0.960	0.000	0.000	0.000	0.000
25	A	150	ARG	1	0.866	0.936	22.936	-14.224	-14.224	0.000	0.000	0.000	0.000
26	A	151	ALA	0	0.022	0.013	24.103	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	152	ILE	0	-0.019	-0.015	24.256	-0.483	-0.483	0.000	0.000	0.000	0.000
28	A	153	PRO	0	0.020	0.017	27.030	-0.447	-0.447	0.000	0.000	0.000	0.000
29	A	154	GLU	-1	-0.775	-0.865	29.487	9.443	9.443	0.000	0.000	0.000	0.000
30	A	155	LEU	0	0.013	-0.010	25.629	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	156	THR	0	-0.032	-0.035	29.995	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	157	LYS	1	0.799	0.891	32.333	-9.701	-9.701	0.000	0.000	0.000	0.000
33	A	158	LEU	0	0.030	0.010	31.428	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	159	LEU	0	-0.029	-0.022	30.707	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	160	ASN	0	-0.095	-0.056	34.679	-0.395	-0.395	0.000	0.000	0.000	0.000
36	A	161	ASP	-1	-0.856	-0.910	37.372	7.989	7.989	0.000	0.000	0.000	0.000
37	A	162	GLU	-1	-0.922	-0.955	39.224	6.975	6.975	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.860	-0.927	39.449	7.918	7.918	0.000	0.000	0.000	0.000
39	A	164	GLN	0	0.007	-0.012	37.834	0.097	0.097	0.000	0.000	0.000	0.000
40	A	165	VAL	0	-0.023	-0.018	36.287	0.288	0.288	0.000	0.000	0.000	0.000
41	A	166	VAL	0	-0.058	-0.028	34.909	0.415	0.415	0.000	0.000	0.000	0.000
42	A	167	VAL	0	0.040	0.029	33.884	0.413	0.413	0.000	0.000	0.000	0.000
43	A	168	ASN	0	-0.029	-0.019	33.362	0.264	0.264	0.000	0.000	0.000	0.000
44	A	169	LYS	1	0.925	0.969	30.709	-8.769	-8.769	0.000	0.000	0.000	0.000
45	A	170	ALA	0	0.036	0.024	29.166	0.497	0.497	0.000	0.000	0.000	0.000
46	A	171	ALA	0	0.017	0.008	28.667	0.447	0.447	0.000	0.000	0.000	0.000
47	A	172	VAL	0	-0.010	-0.009	26.319	0.440	0.440	0.000	0.000	0.000	0.000
48	A	173	MET	0	-0.023	-0.006	24.716	0.701	0.701	0.000	0.000	0.000	0.000
49	A	174	VAL	0	0.041	0.012	23.784	0.707	0.707	0.000	0.000	0.000	0.000
50	A	175	HIS	0	0.032	0.027	24.106	0.778	0.778	0.000	0.000	0.000	0.000
51	A	176	GLN	0	-0.056	-0.022	19.999	0.564	0.564	0.000	0.000	0.000	0.000
52	A	177	LEU	0	0.024	0.006	19.672	0.920	0.920	0.000	0.000	0.000	0.000
53	A	178	SER	0	-0.037	-0.030	19.656	0.589	0.589	0.000	0.000	0.000	0.000
54	A	179	LYS	1	0.869	0.953	17.650	-14.033	-14.033	0.000	0.000	0.000	0.000
55	A	180	LYS	1	0.866	0.918	13.879	-20.336	-20.336	0.000	0.000	0.000	0.000
56	A	181	GLU	-1	-0.820	-0.892	14.640	19.291	19.291	0.000	0.000	0.000	0.000
57	A	182	ALA	0	0.041	0.027	14.424	-1.168	-1.168	0.000	0.000	0.000	0.000
58	A	183	SER	0	-0.011	-0.025	16.342	-0.792	-0.792	0.000	0.000	0.000	0.000
59	A	184	ARG	1	0.810	0.885	17.223	-17.700	-17.700	0.000	0.000	0.000	0.000
60	A	185	HIS	0	0.006	0.000	18.000	-1.968	-1.968	0.000	0.000	0.000	0.000
61	A	186	ALA	0	0.015	0.017	21.294	-0.719	-0.719	0.000	0.000	0.000	0.000
62	A	187	ILE	0	-0.034	-0.016	22.799	-0.694	-0.694	0.000	0.000	0.000	0.000
63	A	188	MET	0	-0.031	-0.010	22.582	-0.696	-0.696	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.860	0.931	21.185	-14.701	-14.701	0.000	0.000	0.000	0.000
65	A	190	SER	0	0.033	0.029	27.264	-0.480	-0.480	0.000	0.000	0.000	0.000
66	A	191	PRO	0	0.033	0.000	29.538	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	192	GLN	0	0.005	0.021	32.844	-0.416	-0.416	0.000	0.000	0.000	0.000
68	A	193	MET	0	0.031	0.043	27.799	-0.217	-0.217	0.000	0.000	0.000	0.000
69	A	194	VAL	0	-0.014	-0.012	29.042	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	195	SER	0	0.018	-0.021	31.456	-0.238	-0.238	0.000	0.000	0.000	0.000
71	A	196	ALA	0	-0.013	0.017	33.157	-0.247	-0.247	0.000	0.000	0.000	0.000
72	A	197	ILE	0	-0.004	0.007	28.272	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	198	VAL	0	-0.014	-0.005	32.700	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	199	ARG	1	0.893	0.935	35.271	-8.286	-8.286	0.000	0.000	0.000	0.000
75	A	200	THR	0	0.027	-0.001	34.617	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	201	MET	0	-0.057	-0.018	34.457	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	202	GLN	0	-0.059	-0.034	36.279	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	203	ASN	0	-0.056	-0.036	39.574	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	204	THR	0	-0.004	0.023	36.652	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	205	ASN	0	0.011	-0.003	39.711	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	206	ASP	-1	-0.816	-0.875	36.241	8.660	8.660	0.000	0.000	0.000	0.000
82	A	207	VAL	0	0.061	0.000	36.457	0.153	0.153	0.000	0.000	0.000	0.000
83	A	208	GLU	-1	-0.775	-0.839	32.083	9.997	9.997	0.000	0.000	0.000	0.000
84	A	209	THR	0	0.032	0.004	32.102	0.498	0.498	0.000	0.000	0.000	0.000
85	A	210	ALA	0	0.016	0.034	33.064	0.205	0.205	0.000	0.000	0.000	0.000
86	A	211	ARG	1	0.778	0.859	29.026	-10.050	-10.050	0.000	0.000	0.000	0.000
87	A	212	CYS	0	-0.021	-0.002	28.475	0.458	0.458	0.000	0.000	0.000	0.000
88	A	213	THR	0	0.016	-0.003	28.477	0.341	0.341	0.000	0.000	0.000	0.000
89	A	214	SER	0	0.016	-0.022	30.268	0.091	0.091	0.000	0.000	0.000	0.000
90	A	215	GLY	0	0.007	-0.002	27.515	0.131	0.131	0.000	0.000	0.000	0.000
91	A	216	THR	0	-0.075	-0.045	25.729	0.615	0.615	0.000	0.000	0.000	0.000
92	A	217	LEU	0	0.017	-0.003	26.431	0.308	0.308	0.000	0.000	0.000	0.000
93	A	218	HIS	0	0.035	0.031	24.928	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	219	ASN	0	-0.046	-0.025	22.332	0.084	0.084	0.000	0.000	0.000	0.000
95	A	220	LEU	0	0.008	0.005	23.204	0.502	0.502	0.000	0.000	0.000	0.000
96	A	221	SER	0	-0.054	-0.045	25.395	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	222	HIS	0	-0.024	-0.008	23.088	-0.219	-0.219	0.000	0.000	0.000	0.000
98	A	223	HIS	0	0.048	0.040	19.582	0.814	0.814	0.000	0.000	0.000	0.000
99	A	224	ARG	1	0.943	0.972	24.961	-11.971	-11.971	0.000	0.000	0.000	0.000
100	A	225	GLU	-1	-0.835	-0.931	25.343	11.912	11.912	0.000	0.000	0.000	0.000
101	A	226	GLY	0	0.063	0.027	26.753	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.028	-0.002	27.793	-0.439	-0.439	0.000	0.000	0.000	0.000
103	A	228	LEU	0	0.001	0.002	30.718	-0.439	-0.439	0.000	0.000	0.000	0.000
104	A	229	ALA	0	-0.004	0.003	29.996	-0.370	-0.370	0.000	0.000	0.000	0.000
105	A	230	ILE	0	0.019	0.020	29.408	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	231	PHE	0	-0.070	-0.033	33.146	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	232	LYS	1	0.929	0.953	34.142	-9.489	-9.489	0.000	0.000	0.000	0.000
108	A	233	SER	0	-0.007	-0.004	34.348	-0.162	-0.162	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.021	0.018	36.964	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	235	GLY	0	0.041	0.002	35.757	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	236	ILE	0	-0.035	-0.004	36.800	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	237	PRO	0	0.039	0.005	38.854	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.028	0.041	37.833	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	239	LEU	0	0.007	-0.009	33.589	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	240	VAL	0	0.000	-0.005	37.811	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	241	ASN	0	-0.054	-0.043	41.202	-0.273	-0.273	0.000	0.000	0.000	0.000
117	A	242	MET	0	0.019	0.021	36.534	-0.104	-0.104	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.042	-0.022	38.387	0.063	0.063	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.013	-0.007	40.786	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	245	SER	0	0.002	0.004	38.341	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	246	PRO	0	0.013	0.005	41.243	0.023	0.023	0.000	0.000	0.000	0.000
122	A	247	VAL	0	0.007	0.006	35.900	0.043	0.043	0.000	0.000	0.000	0.000
123	A	248	ASP	-1	-0.778	-0.883	35.915	8.372	8.372	0.000	0.000	0.000	0.000
124	A	249	SER	0	-0.011	-0.012	31.423	0.090	0.090	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.029	0.021	32.434	0.238	0.238	0.000	0.000	0.000	0.000
126	A	251	LEU	0	-0.004	0.016	34.592	0.116	0.116	0.000	0.000	0.000	0.000
127	A	252	PHE	0	-0.014	-0.011	29.977	0.001	0.001	0.000	0.000	0.000	0.000
128	A	253	HIS	0	0.012	0.013	27.130	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	254	ALA	0	0.037	0.040	31.401	0.133	0.133	0.000	0.000	0.000	0.000
130	A	255	ILE	0	0.015	-0.007	34.592	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	256	THR	0	-0.035	-0.025	29.009	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	257	THR	0	-0.012	-0.021	30.912	0.216	0.216	0.000	0.000	0.000	0.000
133	A	258	LEU	0	-0.019	-0.010	31.892	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	259	HIS	0	-0.002	-0.006	33.258	0.046	0.046	0.000	0.000	0.000	0.000
135	A	260	ASN	0	-0.029	-0.028	27.441	-0.274	-0.274	0.000	0.000	0.000	0.000
136	A	261	LEU	0	-0.005	-0.010	31.777	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	262	LEU	0	-0.050	-0.032	34.314	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	263	LEU	0	-0.054	-0.018	32.574	-0.195	-0.195	0.000	0.000	0.000	0.000
139	A	264	HIS	0	-0.017	-0.004	30.041	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	265	GLN	0	-0.051	-0.021	33.192	0.351	0.351	0.000	0.000	0.000	0.000
141	A	266	GLU	-1	-0.767	-0.859	35.064	7.725	7.725	0.000	0.000	0.000	0.000
142	A	267	GLY	0	0.000	-0.006	38.454	0.061	0.061	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.015	-0.002	37.459	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.880	0.909	39.585	-8.158	-8.158	0.000	0.000	0.000	0.000
145	A	270	MET	0	0.002	0.010	41.843	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	271	ALA	0	0.021	0.011	41.475	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	272	VAL	0	0.018	-0.002	39.737	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	273	ARG	1	0.832	0.913	42.858	-7.006	-7.006	0.000	0.000	0.000	0.000
149	A	274	LEU	0	0.001	0.001	46.509	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	275	ALA	0	-0.020	0.002	43.984	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	276	GLY	0	0.011	0.014	45.971	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	277	GLY	0	0.001	-0.012	43.733	0.024	0.024	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.030	-0.011	44.529	0.050	0.050	0.000	0.000	0.000	0.000
154	A	279	GLN	0	0.113	0.046	46.690	0.149	0.149	0.000	0.000	0.000	0.000
155	A	280	LYS	1	0.945	0.994	44.303	-7.072	-7.072	0.000	0.000	0.000	0.000
156	A	281	MET	0	-0.023	-0.015	39.793	0.072	0.072	0.000	0.000	0.000	0.000
157	A	282	VAL	0	-0.005	-0.007	43.865	0.048	0.048	0.000	0.000	0.000	0.000
158	A	283	ALA	0	0.013	0.013	46.886	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	284	LEU	0	-0.009	-0.004	40.450	0.020	0.020	0.000	0.000	0.000	0.000
160	A	285	LEU	0	-0.050	-0.033	43.177	0.152	0.152	0.000	0.000	0.000	0.000
161	A	286	ASN	0	-0.036	-0.005	45.108	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	287	LYS	1	0.848	0.907	39.795	-7.866	-7.866	0.000	0.000	0.000	0.000
163	A	288	THR	0	0.058	0.017	41.767	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	289	ASN	0	0.018	0.017	34.095	0.107	0.107	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.084	0.025	37.172	0.050	0.050	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.961	0.975	29.374	-10.430	-10.430	0.000	0.000	0.000	0.000
167	A	292	PHE	0	0.039	0.027	35.467	0.098	0.098	0.000	0.000	0.000	0.000
168	A	293	LEU	0	0.025	0.036	36.407	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	294	ALA	0	-0.014	0.005	36.531	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	295	ILE	0	0.017	0.026	32.677	0.079	0.079	0.000	0.000	0.000	0.000
171	A	296	THR	0	0.032	0.009	36.513	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	297	THR	0	-0.023	-0.036	39.687	-0.108	-0.108	0.000	0.000	0.000	0.000
173	A	298	ASP	-1	-0.773	-0.868	37.484	8.409	8.409	0.000	0.000	0.000	0.000
174	A	299	CYS	0	-0.023	-0.006	37.622	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	300	LEU	0	0.012	0.007	39.934	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	301	GLN	0	0.007	0.014	42.254	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	302	ILE	0	-0.021	-0.011	37.674	-0.155	-0.155	0.000	0.000	0.000	0.000
178	A	303	LEU	0	-0.011	0.001	42.129	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	304	ALA	0	0.019	0.011	44.531	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	305	TYR	0	-0.020	-0.019	45.080	-0.188	-0.188	0.000	0.000	0.000	0.000
181	A	306	GLY	0	-0.018	-0.005	47.061	0.028	0.028	0.000	0.000	0.000	0.000
182	A	307	ASN	0	-0.043	-0.013	49.075	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	308	GLN	0	0.023	-0.001	51.044	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	309	GLU	-1	-0.747	-0.865	52.412	6.131	6.131	0.000	0.000	0.000	0.000
185	A	310	SER	0	0.031	-0.006	48.563	0.043	0.043	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.844	0.940	50.598	-6.201	-6.201	0.000	0.000	0.000	0.000
187	A	312	LEU	0	0.039	0.029	52.396	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	313	ILE	0	0.018	0.018	50.835	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	314	ILE	0	-0.003	0.003	47.593	0.008	0.008	0.000	0.000	0.000	0.000
190	A	315	LEU	0	-0.051	-0.027	51.517	0.003	0.003	0.000	0.000	0.000	0.000
191	A	316	ALA	0	-0.002	-0.002	55.115	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	317	SER	0	-0.034	-0.023	51.310	0.003	0.003	0.000	0.000	0.000	0.000
193	A	318	GLY	0	0.020	0.014	52.739	0.059	0.059	0.000	0.000	0.000	0.000
194	A	319	GLY	0	0.005	-0.006	50.673	0.029	0.029	0.000	0.000	0.000	0.000
195	A	320	PRO	0	-0.011	-0.019	51.083	0.086	0.086	0.000	0.000	0.000	0.000
196	A	321	GLN	0	0.094	0.048	52.859	0.098	0.098	0.000	0.000	0.000	0.000
197	A	322	ALA	0	0.013	0.021	49.066	0.040	0.040	0.000	0.000	0.000	0.000
198	A	323	LEU	0	-0.015	-0.017	46.607	0.122	0.122	0.000	0.000	0.000	0.000
199	A	324	VAL	0	0.032	0.008	49.117	0.094	0.094	0.000	0.000	0.000	0.000
200	A	325	ASN	0	0.037	0.014	51.050	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	326	ILE	0	-0.013	0.014	44.389	0.063	0.063	0.000	0.000	0.000	0.000
202	A	327	MET	0	-0.060	-0.035	47.359	0.135	0.135	0.000	0.000	0.000	0.000
203	A	328	ARG	1	0.803	0.912	48.825	-5.826	-5.826	0.000	0.000	0.000	0.000
204	A	329	THR	0	-0.021	-0.005	47.610	-0.116	-0.116	0.000	0.000	0.000	0.000
205	A	330	TYR	0	-0.010	-0.004	43.391	0.136	0.136	0.000	0.000	0.000	0.000
206	A	331	THR	0	0.064	0.013	43.228	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	332	TYR	0	-0.021	-0.005	33.846	0.148	0.148	0.000	0.000	0.000	0.000
208	A	333	GLU	-1	-0.665	-0.778	38.780	8.130	8.130	0.000	0.000	0.000	0.000
209	A	334	LYS	1	0.866	0.929	34.473	-8.921	-8.921	0.000	0.000	0.000	0.000
210	A	335	LEU	0	-0.001	0.025	38.438	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	336	LEU	0	0.035	0.051	40.567	-0.137	-0.137	0.000	0.000	0.000	0.000
212	A	337	TRP	0	0.038	0.022	37.627	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	338	THR	0	-0.024	-0.037	39.407	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	339	THR	0	0.006	-0.013	41.799	-0.109	-0.109	0.000	0.000	0.000	0.000
215	A	340	SER	0	0.017	-0.014	44.997	-0.136	-0.136	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.733	0.852	38.602	-8.160	-8.160	0.000	0.000	0.000	0.000
217	A	342	VAL	0	-0.024	-0.010	44.404	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	343	LEU	0	0.029	0.008	46.835	-0.131	-0.131	0.000	0.000	0.000	0.000
219	A	344	LYS	1	0.890	0.963	46.766	-6.968	-6.968	0.000	0.000	0.000	0.000
220	A	345	VAL	0	-0.017	0.009	46.633	-0.128	-0.128	0.000	0.000	0.000	0.000
221	A	346	LEU	0	-0.025	-0.017	49.891	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	347	SER	0	-0.028	-0.028	52.512	-0.143	-0.143	0.000	0.000	0.000	0.000
223	A	348	VAL	0	-0.008	-0.006	53.430	-0.109	-0.109	0.000	0.000	0.000	0.000
224	A	349	CYS	0	-0.068	-0.003	55.462	-0.111	-0.111	0.000	0.000	0.000	0.000
225	A	350	SER	0	0.042	0.007	57.252	0.018	0.018	0.000	0.000	0.000	0.000
226	A	351	SER	0	0.051	0.016	58.937	-0.079	-0.079	0.000	0.000	0.000	0.000
227	A	352	ASN	0	-0.022	-0.036	54.297	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	353	LYS	1	0.845	0.919	57.497	-5.322	-5.322	0.000	0.000	0.000	0.000
229	A	354	PRO	0	0.018	0.008	59.136	0.016	0.016	0.000	0.000	0.000	0.000
230	A	355	ALA	0	0.029	0.016	57.979	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	356	ILE	0	-0.018	-0.017	54.367	0.062	0.062	0.000	0.000	0.000	0.000
232	A	357	VAL	0	-0.039	-0.012	57.055	0.037	0.037	0.000	0.000	0.000	0.000
233	A	358	GLU	-1	-0.835	-0.920	60.221	5.011	5.011	0.000	0.000	0.000	0.000
234	A	359	ALA	0	-0.070	-0.018	56.205	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	360	GLY	0	0.059	0.037	57.631	0.061	0.061	0.000	0.000	0.000	0.000
236	A	361	GLY	0	-0.001	-0.017	55.322	0.087	0.087	0.000	0.000	0.000	0.000
237	A	362	MET	0	-0.053	-0.012	55.506	0.113	0.113	0.000	0.000	0.000	0.000
238	A	363	GLN	0	0.068	0.012	57.172	0.157	0.157	0.000	0.000	0.000	0.000
239	A	364	ALA	0	-0.020	-0.003	52.892	0.065	0.065	0.000	0.000	0.000	0.000
240	A	365	LEU	0	-0.041	-0.034	51.187	0.144	0.144	0.000	0.000	0.000	0.000
241	A	366	GLY	0	0.042	0.016	52.897	0.073	0.073	0.000	0.000	0.000	0.000
242	A	367	LEU	0	-0.025	0.000	52.418	0.030	0.030	0.000	0.000	0.000	0.000
243	A	368	HIS	1	0.793	0.879	47.263	-6.555	-6.555	0.000	0.000	0.000	0.000
244	A	369	LEU	0	0.004	0.004	50.010	0.101	0.101	0.000	0.000	0.000	0.000
245	A	370	THR	0	0.033	0.011	51.721	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	371	ASP	-1	-0.850	-0.912	45.182	7.171	7.171	0.000	0.000	0.000	0.000
247	A	372	PRO	0	0.044	0.010	43.654	0.007	0.007	0.000	0.000	0.000	0.000
248	A	373	SER	0	-0.064	-0.044	41.780	0.069	0.069	0.000	0.000	0.000	0.000
249	A	374	GLN	0	0.066	0.017	43.686	-0.214	-0.214	0.000	0.000	0.000	0.000
250	A	375	ARG	1	0.817	0.881	37.053	-8.439	-8.439	0.000	0.000	0.000	0.000
251	A	376	LEU	0	-0.050	-0.020	44.040	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	377	VAL	0	0.074	0.057	45.669	-0.129	-0.129	0.000	0.000	0.000	0.000
253	A	378	GLN	0	0.042	0.003	47.766	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	379	ASN	0	-0.031	-0.015	44.241	-0.130	-0.130	0.000	0.000	0.000	0.000
255	A	380	CYS	0	-0.037	0.000	48.554	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	381	LEU	0	0.045	0.026	51.200	-0.132	-0.132	0.000	0.000	0.000	0.000
257	A	382	TRP	0	0.009	-0.009	47.099	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	383	THR	0	-0.041	-0.039	51.013	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	384	LEU	0	0.002	-0.003	53.599	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	385	ARG	1	1.004	0.995	55.919	-5.801	-5.801	0.000	0.000	0.000	0.000
261	A	386	ASN	0	-0.076	-0.027	54.671	-0.139	-0.139	0.000	0.000	0.000	0.000
262	A	387	LEU	0	-0.018	-0.012	55.726	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	388	SER	0	0.024	0.004	59.750	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	389	ASP	-1	-0.857	-0.910	62.328	5.117	5.117	0.000	0.000	0.000	0.000
265	A	390	ALA	0	-0.015	-0.011	63.075	-0.082	-0.082	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.004	-0.007	62.184	-0.052	-0.052	0.000	0.000	0.000	0.000
267	A	392	THR	0	0.016	0.012	64.321	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	393	LYS	1	0.932	0.964	67.403	-4.645	-4.645	0.000	0.000	0.000	0.000
269	A	394	GLN	0	0.014	0.024	63.120	0.012	0.012	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.791	-0.879	65.769	4.534	4.534	0.000	0.000	0.000	0.000
271	A	396	GLY	0	0.040	0.024	64.061	0.086	0.086	0.000	0.000	0.000	0.000
272	A	397	MET	0	-0.052	-0.018	62.365	0.149	0.149	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.839	-0.930	63.351	4.972	4.972	0.000	0.000	0.000	0.000
274	A	399	GLY	0	0.054	0.027	60.875	0.010	0.010	0.000	0.000	0.000	0.000
275	A	400	LEU	0	-0.017	0.004	57.855	0.079	0.079	0.000	0.000	0.000	0.000
276	A	401	LEU	0	-0.031	-0.017	60.290	0.033	0.033	0.000	0.000	0.000	0.000
277	A	402	GLY	0	0.042	0.019	63.016	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	403	THR	0	-0.002	-0.015	56.040	0.033	0.033	0.000	0.000	0.000	0.000
279	A	404	LEU	0	-0.038	-0.027	58.431	0.058	0.058	0.000	0.000	0.000	0.000
280	A	405	VAL	0	0.020	0.001	60.227	0.005	0.005	0.000	0.000	0.000	0.000
281	A	406	GLN	0	-0.019	-0.003	58.636	0.021	0.021	0.000	0.000	0.000	0.000
282	A	407	LEU	0	-0.025	-0.011	54.553	0.035	0.035	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.050	-0.023	58.186	0.041	0.041	0.000	0.000	0.000	0.000
284	A	409	GLY	0	-0.010	0.001	60.407	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	410	SER	0	-0.040	-0.013	54.032	0.079	0.079	0.000	0.000	0.000	0.000
286	A	411	ASP	-1	-0.860	-0.940	53.796	5.806	5.806	0.000	0.000	0.000	0.000
287	A	412	ASP	-1	-0.835	-0.908	51.603	6.227	6.227	0.000	0.000	0.000	0.000
288	A	413	ILE	0	0.063	0.022	53.929	-0.092	-0.092	0.000	0.000	0.000	0.000
289	A	414	ASN	0	-0.046	-0.012	51.691	-0.143	-0.143	0.000	0.000	0.000	0.000
290	A	415	VAL	0	0.023	0.006	52.215	-0.080	-0.080	0.000	0.000	0.000	0.000
291	A	416	VAL	0	0.006	0.026	54.848	-0.083	-0.083	0.000	0.000	0.000	0.000
292	A	417	THR	0	-0.003	-0.020	57.834	-0.126	-0.126	0.000	0.000	0.000	0.000
293	A	418	CYS	0	-0.134	-0.065	55.428	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	419	ALA	0	0.015	0.015	57.875	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	420	ALA	0	0.044	0.016	59.663	-0.088	-0.088	0.000	0.000	0.000	0.000
296	A	421	GLY	0	-0.010	-0.008	61.553	-0.095	-0.095	0.000	0.000	0.000	0.000
297	A	422	ILE	0	-0.022	-0.009	57.213	-0.070	-0.070	0.000	0.000	0.000	0.000
298	A	423	LEU	0	0.035	0.018	61.880	-0.085	-0.085	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.027	0.012	64.839	-0.129	-0.129	0.000	0.000	0.000	0.000
300	A	425	ASN	0	-0.024	-0.019	63.581	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.029	0.010	62.322	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	427	THR	0	-0.011	-0.031	66.635	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	428	CYS	0	-0.061	-0.030	69.471	-0.125	-0.125	0.000	0.000	0.000	0.000
304	A	429	ASN	0	-0.049	-0.033	71.372	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	430	ASN	0	0.041	0.026	70.602	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	431	TYR	0	0.048	0.009	72.766	0.041	0.041	0.000	0.000	0.000	0.000
307	A	432	LYS	1	0.871	0.925	71.623	-4.476	-4.476	0.000	0.000	0.000	0.000
308	A	433	ASN	0	0.015	-0.006	67.072	0.095	0.095	0.000	0.000	0.000	0.000
309	A	434	LYS	1	0.809	0.917	69.783	-4.277	-4.277	0.000	0.000	0.000	0.000
310	A	435	MET	0	0.018	0.023	72.233	0.010	0.010	0.000	0.000	0.000	0.000
311	A	436	MET	0	0.000	0.005	66.651	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	437	VAL	0	0.023	0.005	66.778	0.033	0.033	0.000	0.000	0.000	0.000
313	A	438	CYS	0	-0.098	-0.047	69.093	0.003	0.003	0.000	0.000	0.000	0.000
314	A	439	GLN	0	0.028	0.012	71.635	0.000	0.000	0.000	0.000	0.000	0.000
315	A	440	VAL	0	-0.030	-0.001	65.914	0.031	0.031	0.000	0.000	0.000	0.000
316	A	441	GLY	0	0.034	0.023	67.393	0.059	0.059	0.000	0.000	0.000	0.000
317	A	442	GLY	0	0.012	-0.006	67.605	0.020	0.020	0.000	0.000	0.000	0.000
318	A	443	ILE	0	-0.017	-0.012	68.634	0.018	0.018	0.000	0.000	0.000	0.000
319	A	444	GLU	-1	-0.784	-0.868	69.736	4.650	4.650	0.000	0.000	0.000	0.000
320	A	445	ALA	0	0.007	0.014	65.087	0.031	0.031	0.000	0.000	0.000	0.000
321	A	446	LEU	0	0.004	0.010	66.184	0.059	0.059	0.000	0.000	0.000	0.000
322	A	447	VAL	0	0.011	0.008	68.017	0.008	0.008	0.000	0.000	0.000	0.000
323	A	448	ARG	1	0.841	0.897	66.117	-4.812	-4.812	0.000	0.000	0.000	0.000
324	A	449	THR	0	-0.016	-0.011	63.421	0.075	0.075	0.000	0.000	0.000	0.000
325	A	450	VAL	0	-0.016	-0.019	65.490	0.040	0.040	0.000	0.000	0.000	0.000
326	A	451	LEU	0	-0.032	-0.019	68.110	0.005	0.005	0.000	0.000	0.000	0.000
327	A	452	ARG	1	0.850	0.946	57.377	-5.526	-5.526	0.000	0.000	0.000	0.000
328	A	453	ALA	0	-0.014	-0.005	63.587	0.072	0.072	0.000	0.000	0.000	0.000
329	A	454	GLY	0	0.001	0.015	64.647	0.034	0.034	0.000	0.000	0.000	0.000
330	A	455	ASP	-1	-0.903	-0.973	64.745	4.985	4.985	0.000	0.000	0.000	0.000
331	A	456	ARG	1	0.893	0.949	59.902	-5.304	-5.304	0.000	0.000	0.000	0.000
332	A	457	GLU	-1	-0.716	-0.842	64.366	4.703	4.703	0.000	0.000	0.000	0.000
333	A	458	ASP	-1	-0.915	-0.953	61.051	5.265	5.265	0.000	0.000	0.000	0.000
334	A	459	ILE	0	-0.058	-0.034	60.584	0.034	0.034	0.000	0.000	0.000	0.000
335	A	460	THR	0	0.006	-0.001	63.624	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	461	GLU	-1	-0.867	-0.925	67.182	4.688	4.688	0.000	0.000	0.000	0.000
337	A	462	PRO	0	-0.009	0.002	63.634	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	463	ALA	0	0.052	0.022	66.210	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	464	ILE	0	0.011	0.007	67.778	-0.069	-0.069	0.000	0.000	0.000	0.000
340	A	465	CYS	0	-0.053	-0.016	69.372	-0.103	-0.103	0.000	0.000	0.000	0.000
341	A	466	ALA	0	0.030	0.019	67.961	-0.058	-0.058	0.000	0.000	0.000	0.000
342	A	467	LEU	0	0.037	0.018	70.126	-0.064	-0.064	0.000	0.000	0.000	0.000
343	A	468	ARG	1	0.840	0.937	72.447	-4.493	-4.493	0.000	0.000	0.000	0.000
344	A	469	HIS	0	-0.057	-0.024	70.480	-0.129	-0.129	0.000	0.000	0.000	0.000
345	A	470	LEU	0	0.013	0.008	70.073	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	471	THR	0	0.020	0.012	74.565	-0.057	-0.057	0.000	0.000	0.000	0.000
347	A	472	SER	0	-0.021	-0.007	77.814	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	473	ARG	1	0.935	0.957	78.183	-4.009	-4.009	0.000	0.000	0.000	0.000
349	A	474	HIS	0	0.030	-0.018	76.342	0.052	0.052	0.000	0.000	0.000	0.000
350	A	475	GLN	0	0.043	0.025	79.175	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	476	ASP	-1	-0.831	-0.905	77.265	4.143	4.143	0.000	0.000	0.000	0.000
352	A	477	ALA	0	-0.066	-0.028	78.863	0.023	0.023	0.000	0.000	0.000	0.000
353	A	478	GLU	-1	-0.868	-0.941	79.878	3.793	3.793	0.000	0.000	0.000	0.000
354	A	479	MET	0	0.017	0.022	76.124	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	480	ALA	0	0.027	0.007	76.327	0.022	0.022	0.000	0.000	0.000	0.000
356	A	481	GLN	0	-0.020	-0.040	77.715	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	482	ASN	0	0.004	0.007	80.341	-0.036	-0.036	0.000	0.000	0.000	0.000
358	A	483	ALA	0	0.030	0.026	75.820	0.003	0.003	0.000	0.000	0.000	0.000
359	A	484	VAL	0	-0.004	-0.010	75.089	0.038	0.038	0.000	0.000	0.000	0.000
360	A	485	ARG	1	0.864	0.940	77.069	-3.878	-3.878	0.000	0.000	0.000	0.000
361	A	486	LEU	0	-0.023	-0.013	78.360	0.000	0.000	0.000	0.000	0.000	0.000
362	A	487	HIS	0	-0.027	-0.014	73.328	0.010	0.010	0.000	0.000	0.000	0.000
363	A	488	TYR	0	-0.004	-0.004	74.397	0.037	0.037	0.000	0.000	0.000	0.000
364	A	489	GLY	0	0.055	0.026	74.859	0.036	0.036	0.000	0.000	0.000	0.000
365	A	490	LEU	0	-0.025	-0.019	75.757	0.008	0.008	0.000	0.000	0.000	0.000
366	A	491	PRO	0	0.041	0.023	77.604	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	492	VAL	0	-0.021	-0.008	71.750	0.005	0.005	0.000	0.000	0.000	0.000
368	A	493	VAL	0	0.009	-0.002	74.564	0.036	0.036	0.000	0.000	0.000	0.000
369	A	494	VAL	0	0.004	-0.003	76.106	0.002	0.002	0.000	0.000	0.000	0.000
370	A	495	LYS	1	0.906	0.963	71.158	-4.590	-4.590	0.000	0.000	0.000	0.000
371	A	496	LEU	0	0.014	0.001	71.439	0.009	0.009	0.000	0.000	0.000	0.000
372	A	497	LEU	0	0.002	0.014	75.110	0.001	0.001	0.000	0.000	0.000	0.000
373	A	498	HIS	0	-0.018	0.007	77.376	-0.046	-0.046	0.000	0.000	0.000	0.000
374	A	499	PRO	0	0.013	0.011	75.183	0.059	0.059	0.000	0.000	0.000	0.000
375	A	500	PRO	0	-0.022	-0.015	70.268	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	501	SER	0	-0.004	-0.012	71.749	0.058	0.058	0.000	0.000	0.000	0.000
377	A	502	HIS	1	0.838	0.901	69.504	-4.754	-4.754	0.000	0.000	0.000	0.000
378	A	503	TRP	0	0.062	0.014	72.463	-0.051	-0.051	0.000	0.000	0.000	0.000
379	A	504	PRO	0	-0.002	0.003	70.021	-0.059	-0.059	0.000	0.000	0.000	0.000
380	A	505	LEU	0	0.069	0.047	69.801	-0.035	-0.035	0.000	0.000	0.000	0.000
381	A	506	ILE	0	0.012	0.019	72.246	-0.054	-0.054	0.000	0.000	0.000	0.000
382	A	507	LYS	1	0.829	0.906	75.000	-4.363	-4.363	0.000	0.000	0.000	0.000
383	A	508	ALA	0	-0.051	-0.032	72.610	-0.044	-0.044	0.000	0.000	0.000	0.000
384	A	509	THR	0	0.023	-0.013	74.380	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	510	VAL	0	0.006	-0.002	76.251	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	511	GLY	0	-0.004	-0.001	78.433	-0.050	-0.050	0.000	0.000	0.000	0.000
387	A	512	LEU	0	-0.044	-0.019	74.481	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	513	ILE	0	0.038	0.008	77.973	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	514	ARG	1	0.940	0.971	81.023	-3.930	-3.930	0.000	0.000	0.000	0.000
390	A	515	ASN	0	-0.061	-0.029	78.516	-0.095	-0.095	0.000	0.000	0.000	0.000
391	A	516	LEU	0	0.001	-0.001	77.979	-0.024	-0.024	0.000	0.000	0.000	0.000
392	A	517	ALA	0	0.045	0.033	81.958	-0.028	-0.028	0.000	0.000	0.000	0.000
393	A	518	LEU	0	-0.085	-0.028	83.236	-0.057	-0.057	0.000	0.000	0.000	0.000
394	A	519	CYS	0	0.024	0.031	84.949	-0.067	-0.067	0.000	0.000	0.000	0.000
395	A	520	PRO	0	0.081	0.028	86.772	0.011	0.011	0.000	0.000	0.000	0.000
396	A	521	ALA	0	-0.014	-0.011	86.732	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	522	ASN	0	-0.053	-0.056	82.311	0.020	0.020	0.000	0.000	0.000	0.000
398	A	523	HIS	0	-0.049	-0.020	86.190	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	524	ALA	0	0.061	0.042	89.170	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	525	PRO	0	0.055	0.019	84.858	0.021	0.021	0.000	0.000	0.000	0.000
401	A	526	LEU	0	-0.007	-0.004	82.588	0.039	0.039	0.000	0.000	0.000	0.000
402	A	527	ARG	1	0.786	0.887	85.328	-3.543	-3.543	0.000	0.000	0.000	0.000
403	A	528	GLU	-1	-0.832	-0.925	87.197	3.647	3.647	0.000	0.000	0.000	0.000
404	A	529	GLN	0	-0.091	-0.041	81.720	0.057	0.057	0.000	0.000	0.000	0.000
405	A	530	GLY	0	0.025	0.014	83.722	0.032	0.032	0.000	0.000	0.000	0.000
406	A	531	ALA	0	-0.023	-0.016	83.935	0.006	0.006	0.000	0.000	0.000	0.000
407	A	532	ILE	0	0.030	0.019	85.025	0.012	0.012	0.000	0.000	0.000	0.000
408	A	533	PRO	0	0.056	0.015	87.907	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	534	ARG	1	0.841	0.918	79.380	-4.055	-4.055	0.000	0.000	0.000	0.000
410	A	535	LEU	0	0.015	0.000	83.104	0.023	0.023	0.000	0.000	0.000	0.000
411	A	536	VAL	0	0.055	0.028	85.708	0.003	0.003	0.000	0.000	0.000	0.000
412	A	537	GLN	0	-0.013	0.007	84.677	0.040	0.040	0.000	0.000	0.000	0.000
413	A	538	LEU	0	-0.029	-0.021	80.642	0.005	0.005	0.000	0.000	0.000	0.000
414	A	539	LEU	0	0.012	0.020	84.540	0.014	0.014	0.000	0.000	0.000	0.000
415	A	540	VAL	0	0.036	0.015	87.103	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	541	ARG	1	0.870	0.925	85.033	-3.715	-3.715	0.000	0.000	0.000	0.000
417	A	542	ALA	0	0.038	0.017	83.542	0.011	0.011	0.000	0.000	0.000	0.000
418	A	543	HIS	0	0.020	0.014	84.980	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	544	GLN	0	0.038	0.028	88.429	0.020	0.020	0.000	0.000	0.000	0.000
420	A	545	ASP	-1	-0.826	-0.886	82.813	3.952	3.952	0.000	0.000	0.000	0.000
421	A	546	THR	0	-0.038	-0.039	85.338	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	547	GLN	0	0.035	0.019	87.149	0.001	0.001	0.000	0.000	0.000	0.000
423	A	548	ARG	1	0.866	0.921	84.905	-3.828	-3.828	0.000	0.000	0.000	0.000
424	A	549	ARG	1	0.794	0.890	79.287	-4.041	-4.041	0.000	0.000	0.000	0.000
425	A	550	THR	0	-0.010	0.012	86.686	0.006	0.006	0.000	0.000	0.000	0.000
426	A	551	SER	0	-0.033	-0.006	89.826	-0.031	-0.031	0.000	0.000	0.000	0.000
427	A	552	MET	0	0.029	0.007	88.384	0.035	0.035	0.000	0.000	0.000	0.000
428	A	553	GLY	0	-0.024	-0.012	85.765	0.012	0.012	0.000	0.000	0.000	0.000
429	A	554	GLY	0	-0.024	-0.018	84.288	0.048	0.048	0.000	0.000	0.000	0.000
430	A	555	THR	0	-0.004	-0.004	82.018	0.067	0.067	0.000	0.000	0.000	0.000
431	A	556	GLN	0	0.028	0.009	80.157	-0.020	-0.020	0.000	0.000	0.000	0.000
432	A	557	GLN	0	-0.041	-0.011	78.104	0.033	0.033	0.000	0.000	0.000	0.000
433	A	558	GLN	0	0.019	-0.008	80.844	-0.018	-0.018	0.000	0.000	0.000	0.000
434	A	559	PHE	0	-0.008	-0.012	75.470	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	560	VAL	0	0.007	-0.007	75.665	-0.016	-0.016	0.000	0.000	0.000	0.000
436	A	561	GLU	-1	-0.860	-0.942	71.257	4.550	4.550	0.000	0.000	0.000	0.000
437	A	562	GLY	0	0.022	0.021	70.822	0.072	0.072	0.000	0.000	0.000	0.000
438	A	563	VAL	0	-0.051	-0.013	72.396	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	564	ARG	1	0.862	0.934	75.678	-4.081	-4.081	0.000	0.000	0.000	0.000
440	A	565	MET	0	0.030	0.013	78.970	-0.032	-0.032	0.000	0.000	0.000	0.000
441	A	566	GLU	-1	-0.768	-0.865	81.972	3.929	3.929	0.000	0.000	0.000	0.000
442	A	567	GLU	-1	-0.790	-0.894	77.575	4.218	4.218	0.000	0.000	0.000	0.000
443	A	568	ILE	0	-0.008	0.002	78.336	0.002	0.002	0.000	0.000	0.000	0.000
444	A	569	VAL	0	0.037	0.022	82.168	-0.028	-0.028	0.000	0.000	0.000	0.000
445	A	570	GLU	-1	-0.897	-0.927	83.334	3.880	3.880	0.000	0.000	0.000	0.000
446	A	571	ALA	0	0.017	0.007	81.385	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	572	CYS	0	-0.053	-0.033	83.364	0.001	0.001	0.000	0.000	0.000	0.000
448	A	573	THR	0	0.022	0.001	85.244	-0.038	-0.038	0.000	0.000	0.000	0.000
449	A	574	GLY	0	0.010	0.003	86.484	-0.037	-0.037	0.000	0.000	0.000	0.000
450	A	575	ALA	0	-0.057	-0.040	83.989	-0.013	-0.013	0.000	0.000	0.000	0.000
451	A	576	LEU	0	-0.017	-0.014	86.019	-0.019	-0.019	0.000	0.000	0.000	0.000
452	A	577	HIS	0	0.004	0.011	89.419	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	578	ILE	0	-0.067	-0.032	86.761	-0.023	-0.023	0.000	0.000	0.000	0.000
454	A	579	LEU	0	-0.019	-0.010	86.795	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	580	ALA	0	0.012	0.007	89.831	-0.019	-0.019	0.000	0.000	0.000	0.000
456	A	581	ARG	1	0.936	0.969	89.297	-3.656	-3.656	0.000	0.000	0.000	0.000
457	A	582	ASP	-1	-0.817	-0.897	93.424	3.429	3.429	0.000	0.000	0.000	0.000
458	A	583	ILE	0	0.076	0.036	95.123	0.007	0.007	0.000	0.000	0.000	0.000
459	A	584	HIS	0	0.007	-0.006	95.620	-0.014	-0.014	0.000	0.000	0.000	0.000
460	A	585	ASN	0	-0.031	-0.016	90.626	0.005	0.005	0.000	0.000	0.000	0.000
461	A	586	ARG	1	0.797	0.891	94.282	-3.288	-3.288	0.000	0.000	0.000	0.000
462	A	587	ILE	0	0.009	0.014	97.075	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	588	VAL	0	-0.030	-0.014	92.286	0.000	0.000	0.000	0.000	0.000	0.000
464	A	589	ILE	0	-0.009	-0.018	92.052	0.011	0.011	0.000	0.000	0.000	0.000
465	A	590	ARG	1	0.902	0.971	94.707	-3.158	-3.158	0.000	0.000	0.000	0.000
466	A	591	GLY	0	0.015	0.011	97.948	-0.020	-0.020	0.000	0.000	0.000	0.000
467	A	592	LEU	0	-0.089	-0.043	91.643	0.001	0.001	0.000	0.000	0.000	0.000
468	A	593	ASN	0	-0.014	-0.010	95.639	0.003	0.003	0.000	0.000	0.000	0.000
469	A	594	THR	0	-0.006	-0.029	93.593	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	595	ILE	0	0.008	0.018	96.292	0.020	0.020	0.000	0.000	0.000	0.000
471	A	596	PRO	0	0.080	0.049	98.880	0.014	0.014	0.000	0.000	0.000	0.000
472	A	597	LEU	0	-0.066	-0.022	91.478	0.017	0.017	0.000	0.000	0.000	0.000
473	A	598	PHE	0	0.014	-0.021	91.871	0.033	0.033	0.000	0.000	0.000	0.000
474	A	599	VAL	0	0.045	0.022	95.959	0.010	0.010	0.000	0.000	0.000	0.000
475	A	600	GLN	0	0.001	0.000	96.458	-0.027	-0.027	0.000	0.000	0.000	0.000
476	A	601	LEU	0	-0.049	-0.035	91.019	0.022	0.022	0.000	0.000	0.000	0.000
477	A	602	LEU	0	-0.025	-0.003	94.308	0.031	0.031	0.000	0.000	0.000	0.000
478	A	603	TYR	0	0.026	0.017	96.993	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	604	SER	0	-0.024	0.002	90.397	0.026	0.026	0.000	0.000	0.000	0.000
480	A	605	PRO	0	0.008	0.005	90.106	-0.015	-0.015	0.000	0.000	0.000	0.000
481	A	606	ILE	0	-0.023	-0.014	85.762	0.033	0.033	0.000	0.000	0.000	0.000
482	A	607	GLU	-1	-0.755	-0.870	89.627	3.581	3.581	0.000	0.000	0.000	0.000
483	A	608	ASN	0	-0.062	-0.043	84.526	-0.057	-0.057	0.000	0.000	0.000	0.000
484	A	609	ILE	0	-0.015	-0.011	86.682	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	610	GLN	0	0.064	0.031	89.871	-0.028	-0.028	0.000	0.000	0.000	0.000
486	A	611	ARG	1	0.873	0.949	89.633	-3.637	-3.637	0.000	0.000	0.000	0.000
487	A	612	VAL	0	-0.063	-0.035	87.888	-0.017	-0.017	0.000	0.000	0.000	0.000
488	A	613	ALA	0	0.001	0.011	91.330	-0.011	-0.011	0.000	0.000	0.000	0.000
489	A	614	ALA	0	0.084	0.029	93.987	-0.029	-0.029	0.000	0.000	0.000	0.000
490	A	615	GLY	0	0.006	0.005	94.005	-0.031	-0.031	0.000	0.000	0.000	0.000
491	A	616	VAL	0	-0.019	-0.022	92.922	-0.021	-0.021	0.000	0.000	0.000	0.000
492	A	617	LEU	0	-0.019	-0.004	94.915	-0.026	-0.026	0.000	0.000	0.000	0.000
493	A	618	CYS	0	-0.031	-0.010	97.732	-0.048	-0.048	0.000	0.000	0.000	0.000
494	A	619	GLU	-1	-0.897	-0.940	95.316	3.328	3.328	0.000	0.000	0.000	0.000
495	A	620	LEU	0	0.008	-0.010	96.998	-0.022	-0.022	0.000	0.000	0.000	0.000
496	A	621	ALA	0	0.009	0.012	99.903	-0.032	-0.032	0.000	0.000	0.000	0.000
497	A	622	GLN	0	-0.096	-0.060	98.894	-0.038	-0.038	0.000	0.000	0.000	0.000
498	A	623	ASP	-1	-0.790	-0.854	101.829	3.201	3.201	0.000	0.000	0.000	0.000
499	A	624	LYS	1	0.885	0.924	105.119	-2.923	-2.923	0.000	0.000	0.000	0.000
500	A	625	GLU	-1	-0.809	-0.905	107.119	2.999	2.999	0.000	0.000	0.000	0.000
501	A	626	ALA	0	-0.084	-0.036	102.743	0.010	0.010	0.000	0.000	0.000	0.000
502	A	627	ALA	0	0.033	0.014	104.861	0.013	0.013	0.000	0.000	0.000	0.000
503	A	628	GLU	-1	-0.805	-0.898	106.344	2.947	2.947	0.000	0.000	0.000	0.000
504	A	629	ALA	0	-0.043	-0.018	105.126	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	630	ILE	0	-0.010	-0.015	101.442	0.013	0.013	0.000	0.000	0.000	0.000
506	A	631	GLU	-1	-0.820	-0.913	104.699	2.941	2.941	0.000	0.000	0.000	0.000
507	A	632	ALA	0	-0.047	-0.019	108.123	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	633	GLU	-1	-0.945	-0.976	102.241	3.186	3.186	0.000	0.000	0.000	0.000
509	A	634	GLY	0	0.009	0.005	105.011	0.018	0.018	0.000	0.000	0.000	0.000
510	A	635	ALA	0	0.018	-0.003	102.938	0.004	0.004	0.000	0.000	0.000	0.000
511	A	636	THR	0	0.025	-0.005	104.550	0.024	0.024	0.000	0.000	0.000	0.000
512	A	637	ALA	0	0.015	0.033	106.862	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	638	PRO	0	0.008	0.010	101.368	0.003	0.003	0.000	0.000	0.000	0.000
514	A	639	LEU	0	-0.013	-0.014	100.732	0.024	0.024	0.000	0.000	0.000	0.000
515	A	640	THR	0	0.017	-0.014	103.320	0.000	0.000	0.000	0.000	0.000	0.000
516	A	641	GLU	-1	-0.957	-0.962	102.087	3.187	3.187	0.000	0.000	0.000	0.000
517	A	642	LEU	0	-0.023	-0.025	97.824	0.019	0.019	0.000	0.000	0.000	0.000
518	A	643	LEU	0	-0.027	-0.003	100.459	0.033	0.033	0.000	0.000	0.000	0.000
519	A	644	HIS	0	0.002	0.001	102.281	-0.011	-0.011	0.000	0.000	0.000	0.000
520	A	645	SER	0	-0.063	-0.014	96.285	0.035	0.035	0.000	0.000	0.000	0.000
521	A	646	ARG	1	0.924	0.955	90.847	-3.545	-3.545	0.000	0.000	0.000	0.000
522	A	647	ASN	0	-0.028	-0.046	90.351	0.040	0.040	0.000	0.000	0.000	0.000
523	A	648	GLU	-1	-0.841	-0.926	93.709	3.402	3.402	0.000	0.000	0.000	0.000
524	A	649	GLY	0	-0.062	-0.018	93.706	-0.026	-0.026	0.000	0.000	0.000	0.000
525	A	650	VAL	0	-0.034	-0.013	93.668	-0.015	-0.015	0.000	0.000	0.000	0.000
526	A	651	ALA	0	0.081	0.057	96.163	-0.025	-0.025	0.000	0.000	0.000	0.000
527	A	652	THR	0	-0.013	-0.018	97.622	-0.042	-0.042	0.000	0.000	0.000	0.000
528	A	653	TYR	0	-0.039	-0.034	93.162	0.003	0.003	0.000	0.000	0.000	0.000
529	A	654	ALA	0	0.005	0.015	98.932	-0.020	-0.020	0.000	0.000	0.000	0.000
530	A	655	ALA	0	0.056	0.023	101.337	-0.033	-0.033	0.000	0.000	0.000	0.000
531	A	656	ALA	0	-0.038	-0.014	101.183	-0.032	-0.032	0.000	0.000	0.000	0.000
532	A	657	VAL	0	0.010	0.001	100.764	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	658	LEU	0	0.008	0.010	103.722	-0.033	-0.033	0.000	0.000	0.000	0.000
534	A	659	PHE	0	-0.009	0.005	106.658	-0.037	-0.037	0.000	0.000	0.000	0.000
535	A	660	ARG	1	0.830	0.901	100.981	-3.220	-3.220	0.000	0.000	0.000	0.000
536	A	661	MET	0	-0.035	0.017	106.290	-0.012	-0.012	0.000	0.000	0.000	0.000
537	A	662	SER	0	-0.061	-0.034	109.124	-0.038	-0.038	0.000	0.000	0.000	0.000
538	A	663	GLU	-1	-0.824	-0.894	111.340	2.850	2.850	0.000	0.000	0.000	0.000
539	A	664	ASP	-1	-0.938	-0.959	112.991	2.862	2.862	0.000	0.000	0.000	0.000
540	A	665	LYS	1	0.753	0.866	112.610	-2.923	-2.923	0.000	0.000	0.000	0.000
541	A	666	PRO	0	0.002	-0.013	117.274	-0.014	-0.014	0.000	0.000	0.000	0.000
542	A	667	GLN	0	0.068	0.032	119.458	0.030	0.030	0.000	0.000	0.000	0.000
543	A	668	ASP	-1	-0.826	-0.883	120.963	2.709	2.709	0.000	0.000	0.000	0.000
544	A	669	TYR	0	0.056	0.029	111.878	0.007	0.007	0.000	0.000	0.000	0.000
545	A	670	LYS	1	0.899	0.935	114.439	-2.838	-2.838	0.000	0.000	0.000	0.000
546	A	671	LYS	1	0.817	0.899	115.308	-2.714	-2.714	0.000	0.000	0.000	0.000
547	A	672	ARG	1	0.868	0.902	116.417	-2.722	-2.722	0.000	0.000	0.000	0.000
548	A	673	LEU	0	0.043	0.033	109.416	0.014	0.014	0.000	0.000	0.000	0.000
549	A	674	SER	0	0.015	0.002	111.834	0.024	0.024	0.000	0.000	0.000	0.000
550	A	675	VAL	0	-0.052	-0.013	112.689	0.010	0.010	0.000	0.000	0.000	0.000
551	A	676	GLU	-1	-0.845	-0.887	109.453	2.992	2.992	0.000	0.000	0.000	0.000
552	A	677	LEU	0	-0.016	-0.021	106.457	0.024	0.024	0.000	0.000	0.000	0.000
553	A	678	THR	0	-0.076	-0.038	107.822	0.028	0.028	0.000	0.000	0.000	0.000
554	A	679	SER	0	-0.093	-0.061	110.186	-0.010	-0.010	0.000	0.000	0.000	0.000
555	A	680	SER	0	-0.046	-0.047	107.332	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	681	LEU	0	-0.071	-0.011	101.496	0.044	0.044	0.000	0.000	0.000	0.000

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