FMO DATABASE

FMODB ID: 43MRN

Calculation Name: 5JTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JTV

Chain ID: A

ChEMBL ID:

UniProt ID: P0CG47

Base Structure: X-ray

Registration Date: 2023-06-20

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	564
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11369915.361529
FMO2-HF: Nuclear repulsion	11137172.115012
FMO2-HF: Total energy	-232743.246517
FMO2-MP2: Total energy	-233416.547614

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:209:LYS)

Summations of interaction energy for fragment #1(A:209:LYS)

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.
-325.246	-321.09	39.931	-21.184	-22.901	-0.238

Interaction energy analysis for fragmet #1(A:209:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.901

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	211	THR	0	-0.063	-0.033	3.127	2.987	6.239	0.054	-1.528	-1.779	0.001
4	A	212	GLY	0	-0.013	0.010	3.377	3.347	3.811	0.004	-0.108	-0.361	0.000
5	A	213	TYR	0	0.031	0.006	3.344	3.604	4.164	0.010	-0.136	-0.434	-0.001
6	A	214	VAL	0	0.011	0.016	2.568	-16.320	-13.014	2.062	-1.922	-3.446	-0.022
7	A	215	GLY	0	0.060	0.027	3.219	7.303	7.534	0.005	0.009	-0.245	0.000
8	A	216	LEU	0	-0.059	-0.040	4.651	4.387	4.444	-0.001	-0.002	-0.053	0.000
9	A	217	LYS	1	0.766	0.875	7.642	28.802	28.802	0.000	0.000	0.000	0.000
10	A	218	ASN	0	0.002	-0.009	9.098	4.149	4.149	0.000	0.000	0.000	0.000
11	A	219	GLN	0	-0.073	-0.045	11.682	-0.550	-0.550	0.000	0.000	0.000	0.000
12	A	220	GLY	0	0.014	0.007	15.228	1.000	1.000	0.000	0.000	0.000	0.000
13	A	221	ALA	0	0.002	0.013	16.896	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	222	THR	0	-0.029	-0.016	13.581	0.384	0.384	0.000	0.000	0.000	0.000
15	A	223	CYS	0	-0.004	0.012	12.843	0.297	0.297	0.000	0.000	0.000	0.000
16	A	224	TYR	0	0.036	0.021	13.818	-0.885	-0.885	0.000	0.000	0.000	0.000
17	A	225	MET	0	-0.002	0.009	15.083	0.318	0.318	0.000	0.000	0.000	0.000
18	A	226	ASN	0	-0.009	-0.005	10.319	0.312	0.312	0.000	0.000	0.000	0.000
19	A	227	SER	0	0.043	0.012	11.725	-1.589	-1.589	0.000	0.000	0.000	0.000
20	A	228	LEU	0	0.001	0.013	12.964	0.119	0.119	0.000	0.000	0.000	0.000
21	A	229	LEU	0	-0.003	-0.015	13.155	0.391	0.391	0.000	0.000	0.000	0.000
22	A	230	GLN	0	0.025	0.005	7.383	1.978	1.978	0.000	0.000	0.000	0.000
23	A	231	THR	0	-0.018	-0.016	12.104	0.732	0.732	0.000	0.000	0.000	0.000
24	A	232	LEU	0	-0.032	-0.016	15.154	0.979	0.979	0.000	0.000	0.000	0.000
25	A	233	PHE	0	-0.008	0.009	9.801	0.812	0.812	0.000	0.000	0.000	0.000
26	A	234	PHE	0	0.017	-0.003	8.286	0.429	0.429	0.000	0.000	0.000	0.000
27	A	235	THR	0	0.005	0.017	14.419	1.188	1.188	0.000	0.000	0.000	0.000
28	A	236	ASN	0	-0.021	-0.027	15.280	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	237	GLN	0	-0.036	-0.023	18.025	0.248	0.248	0.000	0.000	0.000	0.000
30	A	238	LEU	0	0.026	0.006	20.140	0.501	0.501	0.000	0.000	0.000	0.000
31	A	239	ARG	1	0.836	0.929	12.931	19.388	19.388	0.000	0.000	0.000	0.000
32	A	240	LYS	1	0.782	0.888	18.987	13.403	13.403	0.000	0.000	0.000	0.000
33	A	241	ALA	0	0.001	0.001	21.470	0.387	0.387	0.000	0.000	0.000	0.000
34	A	242	VAL	0	0.022	0.004	20.286	0.388	0.388	0.000	0.000	0.000	0.000
35	A	243	TYR	0	-0.044	-0.047	15.495	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	244	MET	0	-0.032	-0.003	22.353	0.420	0.420	0.000	0.000	0.000	0.000
37	A	245	MET	0	-0.044	-0.004	25.538	0.316	0.316	0.000	0.000	0.000	0.000
38	A	246	PRO	0	0.007	0.001	27.031	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	247	THR	0	0.002	-0.009	25.379	0.005	0.005	0.000	0.000	0.000	0.000
40	A	248	GLU	-1	-0.866	-0.927	28.496	-10.917	-10.917	0.000	0.000	0.000	0.000
41	A	249	GLY	0	-0.019	-0.008	30.426	0.065	0.065	0.000	0.000	0.000	0.000
42	A	250	ASP	-1	-0.837	-0.871	28.410	-10.651	-10.651	0.000	0.000	0.000	0.000
43	A	251	ASP	-1	-0.806	-0.892	29.046	-10.648	-10.648	0.000	0.000	0.000	0.000
44	A	252	SER	0	0.024	-0.015	23.564	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	253	SER	0	-0.064	-0.020	24.562	-0.539	-0.539	0.000	0.000	0.000	0.000
46	A	254	LYS	1	0.867	0.919	26.733	10.121	10.121	0.000	0.000	0.000	0.000
47	A	255	SER	0	-0.019	-0.026	26.244	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	256	VAL	0	0.054	0.030	22.501	-0.478	-0.478	0.000	0.000	0.000	0.000
49	A	257	PRO	0	0.021	0.007	22.419	-0.656	-0.656	0.000	0.000	0.000	0.000
50	A	258	LEU	0	0.032	0.029	22.372	-0.599	-0.599	0.000	0.000	0.000	0.000
51	A	259	ALA	0	-0.033	-0.025	19.915	-0.744	-0.744	0.000	0.000	0.000	0.000
52	A	260	LEU	0	0.010	0.001	18.200	-1.150	-1.150	0.000	0.000	0.000	0.000
53	A	261	GLN	0	-0.004	0.002	17.743	-0.956	-0.956	0.000	0.000	0.000	0.000
54	A	262	ARG	1	0.817	0.877	16.368	14.903	14.903	0.000	0.000	0.000	0.000
55	A	263	VAL	0	0.004	-0.002	12.624	-1.157	-1.157	0.000	0.000	0.000	0.000
56	A	264	PHE	0	0.011	-0.005	13.011	-1.631	-1.631	0.000	0.000	0.000	0.000
57	A	265	TYR	0	0.077	0.040	13.636	-0.888	-0.888	0.000	0.000	0.000	0.000
58	A	266	GLU	-1	-0.830	-0.897	11.772	-23.048	-23.048	0.000	0.000	0.000	0.000
59	A	267	LEU	0	-0.021	-0.008	8.110	-1.949	-1.949	0.000	0.000	0.000	0.000
60	A	268	GLN	0	-0.053	0.007	8.906	-1.177	-1.177	0.000	0.000	0.000	0.000
61	A	269	HIS	1	0.718	0.817	9.843	20.130	20.130	0.000	0.000	0.000	0.000
62	A	270	SER	0	-0.030	-0.012	7.811	1.115	1.115	0.000	0.000	0.000	0.000
63	A	271	ASP	-1	-0.867	-0.939	3.590	-36.287	-36.046	0.001	-0.051	-0.191	0.000
64	A	272	LYS	1	0.846	0.929	3.680	21.815	22.603	0.009	-0.296	-0.501	-0.002
65	A	273	PRO	0	-0.048	-0.014	2.933	4.852	5.377	0.049	-0.115	-0.459	0.000
66	A	274	VAL	0	0.066	0.041	5.501	5.153	5.153	0.000	0.000	0.000	0.000
67	A	275	GLY	0	0.014	0.005	9.005	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	276	THR	0	-0.027	-0.035	11.860	1.140	1.140	0.000	0.000	0.000	0.000
69	A	277	LYS	1	0.969	0.981	13.680	22.941	22.941	0.000	0.000	0.000	0.000
70	A	278	LYS	1	0.827	0.889	16.758	16.790	16.790	0.000	0.000	0.000	0.000
71	A	279	LEU	0	-0.008	0.011	16.991	0.765	0.765	0.000	0.000	0.000	0.000
72	A	280	THR	0	0.091	0.063	17.906	0.451	0.451	0.000	0.000	0.000	0.000
73	A	281	LYS	1	0.920	0.966	20.394	12.878	12.878	0.000	0.000	0.000	0.000
74	A	282	SER	0	-0.056	-0.043	21.917	0.644	0.644	0.000	0.000	0.000	0.000
75	A	283	PHE	0	-0.016	-0.015	20.217	0.321	0.321	0.000	0.000	0.000	0.000
76	A	284	GLY	0	-0.029	-0.011	25.024	0.438	0.438	0.000	0.000	0.000	0.000
77	A	285	TRP	0	-0.025	-0.010	20.341	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	286	GLU	-1	-0.927	-0.963	25.271	-10.813	-10.813	0.000	0.000	0.000	0.000
79	A	287	THR	0	-0.049	-0.050	22.321	-0.449	-0.449	0.000	0.000	0.000	0.000
80	A	288	LEU	0	0.030	0.015	22.732	-0.562	-0.562	0.000	0.000	0.000	0.000
81	A	289	ASP	-1	-0.786	-0.896	23.429	-12.407	-12.407	0.000	0.000	0.000	0.000
82	A	290	SER	0	-0.064	-0.030	18.644	-0.793	-0.793	0.000	0.000	0.000	0.000
83	A	291	PHE	0	-0.029	-0.022	18.820	-1.118	-1.118	0.000	0.000	0.000	0.000
84	A	292	MET	0	0.002	0.024	21.256	0.306	0.306	0.000	0.000	0.000	0.000
85	A	293	GLN	0	-0.016	-0.002	20.233	-0.936	-0.936	0.000	0.000	0.000	0.000
86	A	294	HIS	0	0.008	-0.003	21.205	1.100	1.100	0.000	0.000	0.000	0.000
87	A	295	ASP	-1	-0.714	-0.830	21.405	-13.694	-13.694	0.000	0.000	0.000	0.000
88	A	296	VAL	0	-0.021	-0.024	17.758	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	297	GLN	0	-0.026	-0.035	20.678	-0.215	-0.215	0.000	0.000	0.000	0.000
90	A	298	GLU	-1	-0.870	-0.934	23.783	-11.689	-11.689	0.000	0.000	0.000	0.000
91	A	299	LEU	0	-0.019	-0.009	19.280	0.103	0.103	0.000	0.000	0.000	0.000
92	A	300	CYS	0	-0.061	-0.025	21.535	0.115	0.115	0.000	0.000	0.000	0.000
93	A	301	ARG	1	0.871	0.923	22.774	11.956	11.956	0.000	0.000	0.000	0.000
94	A	302	VAL	0	0.036	0.026	25.688	0.343	0.343	0.000	0.000	0.000	0.000
95	A	303	LEU	0	-0.032	-0.010	20.853	0.225	0.225	0.000	0.000	0.000	0.000
96	A	304	LEU	0	-0.010	-0.028	22.715	0.186	0.186	0.000	0.000	0.000	0.000
97	A	305	ASP	-1	-0.884	-0.929	25.644	-9.791	-9.791	0.000	0.000	0.000	0.000
98	A	306	ASN	0	-0.009	0.000	26.593	0.108	0.108	0.000	0.000	0.000	0.000
99	A	307	VAL	0	-0.005	-0.003	23.513	0.127	0.127	0.000	0.000	0.000	0.000
100	A	308	GLU	-1	-0.764	-0.870	26.980	-9.439	-9.439	0.000	0.000	0.000	0.000
101	A	309	ASN	0	-0.023	-0.033	29.770	0.457	0.457	0.000	0.000	0.000	0.000
102	A	310	LYS	1	0.865	0.928	28.003	10.991	10.991	0.000	0.000	0.000	0.000
103	A	311	MET	0	-0.037	0.005	25.138	0.041	0.041	0.000	0.000	0.000	0.000
104	A	312	LYS	1	0.826	0.933	30.643	9.442	9.442	0.000	0.000	0.000	0.000
105	A	313	GLY	0	-0.007	0.005	34.433	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	314	THR	0	-0.063	-0.054	31.296	-0.118	-0.118	0.000	0.000	0.000	0.000
107	A	315	CYS	0	-0.011	-0.016	30.308	0.132	0.132	0.000	0.000	0.000	0.000
108	A	316	VAL	0	0.004	0.012	27.404	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	317	GLU	-1	-0.822	-0.888	30.134	-8.912	-8.912	0.000	0.000	0.000	0.000
110	A	318	GLY	0	-0.014	-0.008	32.405	0.091	0.091	0.000	0.000	0.000	0.000
111	A	319	THR	0	-0.029	-0.038	26.206	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	320	ILE	0	0.017	0.006	25.497	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	321	PRO	0	-0.025	-0.022	27.753	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	322	LYS	1	0.827	0.924	27.440	10.721	10.721	0.000	0.000	0.000	0.000
115	A	323	LEU	0	-0.026	-0.011	23.580	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	324	PHE	0	0.021	-0.007	22.072	-0.167	-0.167	0.000	0.000	0.000	0.000
117	A	325	ARG	1	0.848	0.932	28.194	9.149	9.149	0.000	0.000	0.000	0.000
118	A	326	GLY	0	-0.009	0.004	32.014	0.045	0.045	0.000	0.000	0.000	0.000
119	A	327	LYS	1	0.774	0.853	33.999	8.048	8.048	0.000	0.000	0.000	0.000
120	A	328	MET	0	-0.012	0.005	37.731	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	329	VAL	0	-0.063	-0.032	40.017	0.116	0.116	0.000	0.000	0.000	0.000
122	A	330	SER	0	0.028	0.003	42.978	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	331	TYR	0	-0.081	-0.059	45.090	0.203	0.203	0.000	0.000	0.000	0.000
124	A	332	ILE	0	0.035	0.014	48.514	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	333	GLN	0	0.025	0.003	51.229	0.094	0.094	0.000	0.000	0.000	0.000
126	A	334	CYS	0	-0.016	0.007	54.651	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	335	LYS	1	0.791	0.867	54.946	5.880	5.880	0.000	0.000	0.000	0.000
128	A	336	GLU	-1	-0.823	-0.880	59.049	-5.215	-5.215	0.000	0.000	0.000	0.000
129	A	337	VAL	0	-0.019	-0.008	61.404	0.110	0.110	0.000	0.000	0.000	0.000
130	A	338	ASP	-1	-0.969	-0.978	60.905	-5.341	-5.341	0.000	0.000	0.000	0.000
131	A	339	TYR	0	0.032	0.004	56.190	0.038	0.038	0.000	0.000	0.000	0.000
132	A	340	ARG	1	0.895	0.970	50.834	6.012	6.012	0.000	0.000	0.000	0.000
133	A	341	SER	0	-0.003	-0.004	52.392	0.022	0.022	0.000	0.000	0.000	0.000
134	A	342	ASP	-1	-0.820	-0.900	48.605	-6.661	-6.661	0.000	0.000	0.000	0.000
135	A	343	ARG	1	0.924	0.968	45.023	6.687	6.687	0.000	0.000	0.000	0.000
136	A	344	ARG	1	0.846	0.904	43.867	6.708	6.708	0.000	0.000	0.000	0.000
137	A	345	GLU	-1	-0.793	-0.877	39.878	-7.570	-7.570	0.000	0.000	0.000	0.000
138	A	346	ASP	-1	-0.805	-0.886	36.345	-8.370	-8.370	0.000	0.000	0.000	0.000
139	A	347	TYR	0	-0.038	-0.028	31.762	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	348	TYR	0	-0.019	-0.045	28.882	0.107	0.107	0.000	0.000	0.000	0.000
141	A	349	ASP	-1	-0.817	-0.872	27.290	-11.641	-11.641	0.000	0.000	0.000	0.000
142	A	350	ILE	0	-0.030	-0.006	29.242	0.411	0.411	0.000	0.000	0.000	0.000
143	A	351	GLN	0	0.023	0.000	29.756	-0.399	-0.399	0.000	0.000	0.000	0.000
144	A	352	LEU	0	-0.031	-0.002	29.038	0.341	0.341	0.000	0.000	0.000	0.000
145	A	353	SER	0	0.003	-0.015	31.430	-0.252	-0.252	0.000	0.000	0.000	0.000
146	A	354	ILE	0	0.019	0.033	29.393	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	355	LYS	1	0.885	0.920	32.771	9.317	9.317	0.000	0.000	0.000	0.000
148	A	356	GLY	0	-0.009	-0.004	35.216	0.228	0.228	0.000	0.000	0.000	0.000
149	A	357	LYS	1	0.779	0.894	34.327	8.607	8.607	0.000	0.000	0.000	0.000
150	A	358	LYS	1	0.850	0.892	33.612	8.156	8.156	0.000	0.000	0.000	0.000
151	A	359	ASN	0	-0.016	-0.014	30.415	-0.224	-0.224	0.000	0.000	0.000	0.000
152	A	360	ILE	0	0.032	0.015	27.255	0.287	0.287	0.000	0.000	0.000	0.000
153	A	361	PHE	0	-0.017	0.011	30.901	0.142	0.142	0.000	0.000	0.000	0.000
154	A	362	GLU	-1	-0.761	-0.867	34.196	-8.223	-8.223	0.000	0.000	0.000	0.000
155	A	363	SER	0	-0.030	-0.029	32.580	0.165	0.165	0.000	0.000	0.000	0.000
156	A	364	PHE	0	0.010	-0.006	30.559	0.070	0.070	0.000	0.000	0.000	0.000
157	A	365	VAL	0	-0.017	-0.014	35.556	0.222	0.222	0.000	0.000	0.000	0.000
158	A	366	ASP	-1	-0.838	-0.893	37.412	-8.038	-8.038	0.000	0.000	0.000	0.000
159	A	367	TYR	0	-0.018	-0.012	35.713	0.080	0.080	0.000	0.000	0.000	0.000
160	A	368	VAL	0	-0.063	-0.028	38.383	0.081	0.081	0.000	0.000	0.000	0.000
161	A	369	ALA	0	-0.033	0.001	41.236	0.218	0.218	0.000	0.000	0.000	0.000
162	A	370	VAL	0	-0.048	-0.024	43.791	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	371	GLU	-1	-0.806	-0.879	43.787	-7.367	-7.367	0.000	0.000	0.000	0.000
164	A	372	GLN	0	-0.017	-0.023	47.336	0.121	0.121	0.000	0.000	0.000	0.000
165	A	373	LEU	0	-0.044	-0.012	48.024	-0.108	-0.108	0.000	0.000	0.000	0.000
166	A	374	ASP	-1	-0.779	-0.899	51.545	-5.720	-5.720	0.000	0.000	0.000	0.000
167	A	375	GLY	0	0.021	0.001	53.234	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	376	ASP	-1	-0.961	-0.984	52.510	-5.913	-5.913	0.000	0.000	0.000	0.000
169	A	377	ASN	0	-0.087	-0.042	49.095	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	378	LYS	1	0.731	0.861	51.992	5.368	5.368	0.000	0.000	0.000	0.000
171	A	379	TYR	0	0.004	0.001	51.694	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	380	ASP	-1	-0.865	-0.934	53.983	-5.532	-5.532	0.000	0.000	0.000	0.000
173	A	381	ALA	0	-0.010	-0.008	55.706	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	382	GLY	0	-0.025	-0.004	58.157	0.050	0.050	0.000	0.000	0.000	0.000
175	A	383	GLU	-1	-1.014	-1.004	59.817	-4.938	-4.938	0.000	0.000	0.000	0.000
176	A	384	HIS	0	-0.061	-0.046	61.972	0.118	0.118	0.000	0.000	0.000	0.000
177	A	385	GLY	0	-0.014	0.014	60.541	0.023	0.023	0.000	0.000	0.000	0.000
178	A	386	LEU	0	-0.014	-0.015	55.886	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	387	GLN	0	-0.001	-0.031	57.622	0.115	0.115	0.000	0.000	0.000	0.000
180	A	388	GLU	-1	-0.870	-0.920	56.512	-5.554	-5.554	0.000	0.000	0.000	0.000
181	A	389	ALA	0	-0.045	-0.023	53.782	0.068	0.068	0.000	0.000	0.000	0.000
182	A	390	GLU	-1	-0.846	-0.897	51.439	-6.022	-6.022	0.000	0.000	0.000	0.000
183	A	391	LYS	1	0.821	0.894	42.566	7.435	7.435	0.000	0.000	0.000	0.000
184	A	392	GLY	0	0.032	0.018	45.638	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	393	VAL	0	-0.001	0.002	40.097	0.027	0.027	0.000	0.000	0.000	0.000
186	A	394	LYS	1	0.860	0.926	41.148	7.469	7.469	0.000	0.000	0.000	0.000
187	A	395	PHE	0	0.038	0.020	35.331	0.009	0.009	0.000	0.000	0.000	0.000
188	A	396	LEU	0	-0.065	-0.039	39.180	0.192	0.192	0.000	0.000	0.000	0.000
189	A	397	THR	0	-0.062	-0.037	34.685	0.059	0.059	0.000	0.000	0.000	0.000
190	A	398	LEU	0	0.043	0.045	32.274	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	399	PRO	0	0.032	0.032	28.924	0.095	0.095	0.000	0.000	0.000	0.000
192	A	400	PRO	0	-0.015	-0.005	27.346	-0.136	-0.136	0.000	0.000	0.000	0.000
193	A	401	VAL	0	-0.002	0.006	22.271	-0.337	-0.337	0.000	0.000	0.000	0.000
194	A	402	LEU	0	0.015	0.001	25.134	0.242	0.242	0.000	0.000	0.000	0.000
195	A	403	HIS	0	0.015	0.005	21.629	-0.164	-0.164	0.000	0.000	0.000	0.000
196	A	404	LEU	0	0.008	-0.002	24.880	0.566	0.566	0.000	0.000	0.000	0.000
197	A	405	GLN	0	0.013	0.007	25.181	-0.301	-0.301	0.000	0.000	0.000	0.000
198	A	406	LEU	0	-0.030	-0.014	24.659	0.513	0.513	0.000	0.000	0.000	0.000
199	A	407	MET	0	0.019	0.011	27.603	-0.321	-0.321	0.000	0.000	0.000	0.000
200	A	408	ARG	1	0.798	0.871	25.071	12.333	12.333	0.000	0.000	0.000	0.000
201	A	409	PHE	0	0.018	0.006	27.364	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	410	MET	0	-0.031	-0.006	31.429	0.206	0.206	0.000	0.000	0.000	0.000
203	A	411	TYR	0	-0.011	-0.024	35.132	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	412	ASP	-1	-0.815	-0.887	37.579	-8.135	-8.135	0.000	0.000	0.000	0.000
205	A	413	PRO	0	-0.003	-0.013	39.270	0.064	0.064	0.000	0.000	0.000	0.000
206	A	414	GLN	0	-0.121	-0.048	41.086	0.265	0.265	0.000	0.000	0.000	0.000
207	A	415	THR	0	-0.063	-0.070	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	416	ASP	-1	-0.889	-0.897	40.060	-7.577	-7.577	0.000	0.000	0.000	0.000
209	A	417	GLN	0	-0.043	-0.023	35.507	-0.318	-0.318	0.000	0.000	0.000	0.000
210	A	418	ASN	0	-0.014	-0.011	33.508	0.282	0.282	0.000	0.000	0.000	0.000
211	A	419	ILE	0	0.015	0.008	32.213	-0.243	-0.243	0.000	0.000	0.000	0.000
212	A	420	LYS	1	0.838	0.913	23.047	13.659	13.659	0.000	0.000	0.000	0.000
213	A	421	ILE	0	-0.066	-0.024	29.700	0.180	0.180	0.000	0.000	0.000	0.000
214	A	422	ASN	0	0.038	0.009	26.699	-0.636	-0.636	0.000	0.000	0.000	0.000
215	A	423	ASP	-1	-0.796	-0.885	28.082	-9.834	-9.834	0.000	0.000	0.000	0.000
216	A	424	ARG	1	0.848	0.928	27.958	10.381	10.381	0.000	0.000	0.000	0.000
217	A	425	PHE	0	-0.019	-0.009	27.260	0.383	0.383	0.000	0.000	0.000	0.000
218	A	426	GLU	-1	-0.824	-0.894	26.690	-10.633	-10.633	0.000	0.000	0.000	0.000
219	A	427	PHE	0	0.018	-0.021	20.679	0.282	0.282	0.000	0.000	0.000	0.000
220	A	428	PRO	0	0.029	0.028	24.834	-0.397	-0.397	0.000	0.000	0.000	0.000
221	A	429	GLU	-1	-0.758	-0.856	21.093	-13.965	-13.965	0.000	0.000	0.000	0.000
222	A	430	GLN	0	-0.048	-0.022	24.334	-0.221	-0.221	0.000	0.000	0.000	0.000
223	A	431	LEU	0	-0.003	0.001	27.346	0.235	0.235	0.000	0.000	0.000	0.000
224	A	432	PRO	0	0.026	0.024	29.671	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	433	LEU	0	0.039	-0.003	30.689	0.020	0.020	0.000	0.000	0.000	0.000
226	A	434	ASP	-1	-0.793	-0.916	34.826	-8.141	-8.141	0.000	0.000	0.000	0.000
227	A	435	GLU	-1	-0.917	-0.956	38.152	-7.915	-7.915	0.000	0.000	0.000	0.000
228	A	436	PHE	0	0.024	0.007	35.274	0.185	0.185	0.000	0.000	0.000	0.000
229	A	437	LEU	0	-0.025	0.003	37.000	0.063	0.063	0.000	0.000	0.000	0.000
230	A	438	GLN	0	0.019	0.033	40.074	0.189	0.189	0.000	0.000	0.000	0.000
231	A	439	LYS	1	0.783	0.870	42.283	7.535	7.535	0.000	0.000	0.000	0.000
232	A	440	THR	0	0.060	0.043	40.719	-0.107	-0.107	0.000	0.000	0.000	0.000
233	A	441	ASP	-1	-0.819	-0.914	38.996	-7.399	-7.399	0.000	0.000	0.000	0.000
234	A	442	PRO	0	-0.020	-0.014	39.451	-0.142	-0.142	0.000	0.000	0.000	0.000
235	A	443	LYS	1	0.895	0.948	39.321	7.091	7.091	0.000	0.000	0.000	0.000
236	A	444	ASP	-1	-0.789	-0.858	33.823	-9.307	-9.307	0.000	0.000	0.000	0.000
237	A	445	PRO	0	0.058	0.037	34.890	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	446	ALA	0	-0.041	-0.017	33.392	-0.264	-0.264	0.000	0.000	0.000	0.000
239	A	447	ASN	0	-0.028	-0.030	30.517	0.059	0.059	0.000	0.000	0.000	0.000
240	A	448	TYR	0	-0.051	-0.029	26.895	0.002	0.002	0.000	0.000	0.000	0.000
241	A	449	ILE	0	-0.022	-0.004	22.141	0.095	0.095	0.000	0.000	0.000	0.000
242	A	450	LEU	0	-0.001	0.008	20.088	-0.262	-0.262	0.000	0.000	0.000	0.000
243	A	451	HIS	0	-0.070	-0.038	15.906	-0.467	-0.467	0.000	0.000	0.000	0.000
244	A	452	ALA	0	0.001	-0.017	16.057	-1.257	-1.257	0.000	0.000	0.000	0.000
245	A	453	VAL	0	0.010	0.012	16.176	1.173	1.173	0.000	0.000	0.000	0.000
246	A	454	LEU	0	0.001	0.001	16.003	-1.461	-1.461	0.000	0.000	0.000	0.000
247	A	455	VAL	0	0.000	-0.008	15.992	1.235	1.235	0.000	0.000	0.000	0.000
248	A	456	HIS	0	0.050	0.041	17.096	-0.764	-0.764	0.000	0.000	0.000	0.000
249	A	457	SER	0	-0.004	-0.030	17.887	0.242	0.242	0.000	0.000	0.000	0.000
250	A	458	GLY	0	-0.031	-0.028	19.863	-0.436	-0.436	0.000	0.000	0.000	0.000
251	A	459	ASP	-1	-0.837	-0.905	22.790	-10.812	-10.812	0.000	0.000	0.000	0.000
252	A	460	ASN	0	-0.061	-0.058	25.454	-0.326	-0.326	0.000	0.000	0.000	0.000
253	A	461	HIS	0	-0.003	0.007	26.665	0.045	0.045	0.000	0.000	0.000	0.000
254	A	462	GLY	0	0.004	0.003	23.433	0.016	0.016	0.000	0.000	0.000	0.000
255	A	463	GLY	0	-0.052	-0.029	20.836	0.301	0.301	0.000	0.000	0.000	0.000
256	A	464	HIS	0	-0.021	-0.003	11.714	1.287	1.287	0.000	0.000	0.000	0.000
257	A	465	TYR	0	0.022	0.001	15.295	1.002	1.002	0.000	0.000	0.000	0.000
258	A	466	VAL	0	-0.043	-0.004	11.736	-1.824	-1.824	0.000	0.000	0.000	0.000
259	A	467	VAL	0	0.004	0.004	11.251	1.755	1.755	0.000	0.000	0.000	0.000
260	A	468	TYR	0	0.034	0.021	11.034	-3.198	-3.198	0.000	0.000	0.000	0.000
261	A	469	LEU	0	0.022	-0.001	11.376	1.331	1.331	0.000	0.000	0.000	0.000
262	A	470	ASN	0	0.004	-0.004	12.706	-1.067	-1.067	0.000	0.000	0.000	0.000
263	A	471	PRO	0	0.001	-0.008	10.154	1.349	1.349	0.000	0.000	0.000	0.000
264	A	472	LYS	1	0.834	0.936	10.549	22.738	22.738	0.000	0.000	0.000	0.000
265	A	473	GLY	0	0.036	0.028	15.166	0.886	0.886	0.000	0.000	0.000	0.000
266	A	474	ASP	-1	-0.810	-0.916	14.828	-17.399	-17.399	0.000	0.000	0.000	0.000
267	A	475	GLY	0	0.016	0.010	17.822	0.344	0.344	0.000	0.000	0.000	0.000
268	A	476	LYS	1	0.763	0.882	13.265	15.633	15.633	0.000	0.000	0.000	0.000
269	A	477	TRP	0	0.031	0.008	12.483	-1.507	-1.507	0.000	0.000	0.000	0.000
270	A	478	CYS	0	-0.048	-0.022	7.851	-1.013	-1.013	0.000	0.000	0.000	0.000
271	A	479	LYS	1	0.921	0.968	8.227	29.306	29.306	0.000	0.000	0.000	0.000
272	A	480	PHE	0	-0.031	-0.024	6.369	-5.936	-5.936	0.000	0.000	0.000	0.000
273	A	481	ASP	-1	-0.794	-0.902	6.643	-24.135	-24.135	0.000	0.000	0.000	0.000
274	A	482	ASP	-1	-0.749	-0.870	6.912	-31.820	-31.820	0.000	0.000	0.000	0.000
275	A	483	ASP	-1	-0.801	-0.856	4.643	-48.339	-48.201	-0.001	-0.046	-0.091	0.000
276	A	484	VAL	0	-0.011	-0.004	2.277	-34.681	-32.618	2.663	-2.172	-2.554	-0.029
277	A	485	VAL	0	-0.017	-0.009	2.096	9.124	10.184	2.142	-0.701	-2.501	-0.007
278	A	486	SER	0	0.012	0.002	2.560	-9.902	-8.000	0.883	-1.106	-1.678	-0.020
279	A	487	ARG	1	0.910	0.942	5.389	30.431	30.484	-0.001	-0.002	-0.049	0.000
280	A	488	CYS	0	-0.071	-0.013	8.466	-1.161	-1.161	0.000	0.000	0.000	0.000
281	A	489	THR	0	-0.047	-0.048	11.853	0.938	0.938	0.000	0.000	0.000	0.000
282	A	490	LYS	1	0.861	0.912	15.313	12.913	12.913	0.000	0.000	0.000	0.000
283	A	491	GLU	-1	-0.861	-0.947	17.767	-14.777	-14.777	0.000	0.000	0.000	0.000
284	A	492	GLU	-1	-0.828	-0.883	14.065	-20.456	-20.456	0.000	0.000	0.000	0.000
285	A	493	ALA	0	-0.007	0.000	14.792	-0.612	-0.612	0.000	0.000	0.000	0.000
286	A	494	ILE	0	-0.019	-0.005	16.308	0.212	0.212	0.000	0.000	0.000	0.000
287	A	495	GLU	-1	-0.845	-0.919	20.157	-12.464	-12.464	0.000	0.000	0.000	0.000
288	A	496	HIS	0	-0.059	-0.030	18.815	0.008	0.008	0.000	0.000	0.000	0.000
289	A	497	ASN	0	-0.055	-0.029	16.538	0.015	0.015	0.000	0.000	0.000	0.000
290	A	498	TYR	0	-0.008	-0.020	20.670	0.331	0.331	0.000	0.000	0.000	0.000
291	A	499	GLY	0	0.050	0.039	23.907	0.358	0.358	0.000	0.000	0.000	0.000
292	A	500	GLY	0	-0.022	-0.015	25.224	0.254	0.254	0.000	0.000	0.000	0.000
293	A	501	HIS	0	-0.041	-0.007	23.918	0.025	0.025	0.000	0.000	0.000	0.000
294	A	502	ASP	-1	-0.840	-0.926	27.536	-10.637	-10.637	0.000	0.000	0.000	0.000
295	A	503	ASP	-1	-0.859	-0.907	29.068	-10.809	-10.809	0.000	0.000	0.000	0.000
296	A	504	ASP	-1	-0.942	-0.983	27.854	-11.088	-11.088	0.000	0.000	0.000	0.000
297	A	505	LEU	0	-0.039	-0.001	27.256	-0.505	-0.505	0.000	0.000	0.000	0.000
298	A	506	SER	0	0.021	-0.004	23.572	-0.242	-0.242	0.000	0.000	0.000	0.000
299	A	507	VAL	0	0.031	-0.009	18.979	0.198	0.198	0.000	0.000	0.000	0.000
300	A	508	ARG	1	0.799	0.895	21.862	11.775	11.775	0.000	0.000	0.000	0.000
301	A	509	HIS	0	-0.004	0.016	22.769	0.023	0.023	0.000	0.000	0.000	0.000
302	A	510	CYS	0	-0.022	-0.013	22.568	0.126	0.126	0.000	0.000	0.000	0.000
303	A	511	THR	0	-0.032	-0.003	18.395	-0.719	-0.719	0.000	0.000	0.000	0.000
304	A	512	ASN	0	-0.035	-0.033	21.047	0.370	0.370	0.000	0.000	0.000	0.000
305	A	513	ALA	0	0.009	0.013	20.276	-0.540	-0.540	0.000	0.000	0.000	0.000
306	A	514	TYR	0	-0.064	-0.040	21.070	0.727	0.727	0.000	0.000	0.000	0.000
307	A	515	MET	0	0.012	0.008	21.132	0.464	0.464	0.000	0.000	0.000	0.000
308	A	516	LEU	0	-0.007	0.009	20.510	-0.834	-0.834	0.000	0.000	0.000	0.000
309	A	517	VAL	0	-0.007	-0.005	19.643	0.490	0.490	0.000	0.000	0.000	0.000
310	A	518	TYR	0	0.020	-0.007	21.190	-0.454	-0.454	0.000	0.000	0.000	0.000
311	A	519	ILE	0	-0.010	-0.008	20.131	0.074	0.074	0.000	0.000	0.000	0.000
312	A	520	ARG	1	0.832	0.912	24.326	9.504	9.504	0.000	0.000	0.000	0.000
313	A	521	GLU	-1	-0.829	-0.922	26.540	-10.345	-10.345	0.000	0.000	0.000	0.000
314	A	522	SER	0	-0.035	-0.033	27.134	-0.257	-0.257	0.000	0.000	0.000	0.000
315	A	523	LYS	1	0.816	0.887	27.313	9.897	9.897	0.000	0.000	0.000	0.000
316	A	524	LEU	0	0.052	0.036	21.183	-0.279	-0.279	0.000	0.000	0.000	0.000
317	A	525	SER	0	-0.013	-0.008	22.214	-0.358	-0.358	0.000	0.000	0.000	0.000
318	A	526	GLU	-1	-0.831	-0.890	23.339	-10.709	-10.709	0.000	0.000	0.000	0.000
319	A	527	VAL	0	0.039	0.015	20.939	-0.259	-0.259	0.000	0.000	0.000	0.000
320	A	528	LEU	0	0.022	0.008	17.172	-0.436	-0.436	0.000	0.000	0.000	0.000
321	A	529	GLN	0	-0.073	-0.016	18.279	-0.342	-0.342	0.000	0.000	0.000	0.000
322	A	530	ALA	0	0.015	-0.002	17.017	-0.588	-0.588	0.000	0.000	0.000	0.000
323	A	531	VAL	0	-0.012	-0.008	15.420	0.651	0.651	0.000	0.000	0.000	0.000
324	A	532	THR	0	-0.034	-0.016	15.555	-0.723	-0.723	0.000	0.000	0.000	0.000
325	A	533	ASP	-1	-0.753	-0.879	15.517	-16.858	-16.858	0.000	0.000	0.000	0.000
326	A	534	HIS	0	-0.032	-0.013	18.094	0.234	0.234	0.000	0.000	0.000	0.000
327	A	535	ASP	-1	-0.794	-0.880	19.653	-12.844	-12.844	0.000	0.000	0.000	0.000
328	A	536	ILE	0	-0.035	-0.020	16.833	-0.174	-0.174	0.000	0.000	0.000	0.000
329	A	537	PRO	0	0.002	0.011	21.398	0.249	0.249	0.000	0.000	0.000	0.000
330	A	538	GLN	0	-0.026	-0.025	23.382	-0.198	-0.198	0.000	0.000	0.000	0.000
331	A	539	GLN	0	0.038	-0.005	23.770	-0.346	-0.346	0.000	0.000	0.000	0.000
332	A	540	LEU	0	-0.019	0.002	20.184	-0.168	-0.168	0.000	0.000	0.000	0.000
333	A	541	VAL	0	0.024	-0.003	18.332	-0.618	-0.618	0.000	0.000	0.000	0.000
334	A	542	GLU	-1	-0.881	-0.929	20.146	-11.561	-11.561	0.000	0.000	0.000	0.000
335	A	543	ARG	1	0.842	0.924	22.913	11.572	11.572	0.000	0.000	0.000	0.000
336	A	544	LEU	0	0.007	-0.006	17.986	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	545	GLN	0	0.000	0.012	17.985	-0.604	-0.604	0.000	0.000	0.000	0.000
338	A	546	GLU	-1	-0.811	-0.892	19.894	-12.491	-12.491	0.000	0.000	0.000	0.000
339	A	547	GLU	-1	-0.822	-0.862	20.597	-14.820	-14.820	0.000	0.000	0.000	0.000
340	A	548	LYS	1	0.843	0.899	13.988	20.945	20.945	0.000	0.000	0.000	0.000
341	A	549	ARG	1	0.772	0.860	19.751	13.297	13.297	0.000	0.000	0.000	0.000
342	A	550	ILE	0	-0.033	-0.009	22.859	0.463	0.463	0.000	0.000	0.000	0.000
343	A	551	GLU	-1	-0.853	-0.923	19.217	-16.030	-16.030	0.000	0.000	0.000	0.000
344	A	552	ALA	0	-0.046	-0.022	22.387	-0.226	-0.226	0.000	0.000	0.000	0.000
345	A	553	GLN	0	-0.042	-0.010	23.346	0.489	0.489	0.000	0.000	0.000	0.000
346	A	554	LYS	1	0.949	0.991	19.936	15.504	15.504	0.000	0.000	0.000	0.000
347	A	885	ILE	0	-0.018	-0.004	22.050	0.020	0.020	0.000	0.000	0.000	0.000
348	A	886	THR	0	-0.048	-0.067	24.532	0.331	0.331	0.000	0.000	0.000	0.000
349	A	887	ASP	-1	-0.855	-0.915	22.200	-13.436	-13.436	0.000	0.000	0.000	0.000
350	A	888	PHE	0	-0.071	-0.012	16.846	-0.732	-0.732	0.000	0.000	0.000	0.000
351	A	889	GLU	-1	-0.770	-0.894	13.206	-22.945	-22.945	0.000	0.000	0.000	0.000
352	A	890	ASN	0	-0.107	-0.035	11.759	1.004	1.004	0.000	0.000	0.000	0.000
353	A	891	ARG	1	0.802	0.881	12.040	15.762	15.762	0.000	0.000	0.000	0.000
354	A	892	ARG	1	0.903	0.953	9.117	29.175	29.175	0.000	0.000	0.000	0.000
355	A	893	SER	0	0.012	0.013	13.744	0.763	0.763	0.000	0.000	0.000	0.000
356	A	894	PHE	0	-0.047	-0.036	13.070	-1.196	-1.196	0.000	0.000	0.000	0.000
357	A	895	LYS	1	0.820	0.895	16.552	14.555	14.555	0.000	0.000	0.000	0.000
358	A	896	CYS	0	-0.073	-0.029	18.840	-0.706	-0.706	0.000	0.000	0.000	0.000
359	A	897	ILE	0	0.032	0.021	21.072	0.586	0.586	0.000	0.000	0.000	0.000
360	A	898	TRP	0	0.025	0.010	23.813	-0.681	-0.681	0.000	0.000	0.000	0.000
361	A	899	LEU	0	-0.040	-0.028	26.237	0.365	0.365	0.000	0.000	0.000	0.000
362	A	900	ASN	0	-0.017	-0.008	29.001	0.054	0.054	0.000	0.000	0.000	0.000
363	A	901	SER	0	0.016	-0.020	31.665	0.116	0.116	0.000	0.000	0.000	0.000
364	A	902	GLN	0	-0.065	-0.033	34.283	0.041	0.041	0.000	0.000	0.000	0.000
365	A	903	PHE	0	-0.002	-0.007	31.759	0.124	0.124	0.000	0.000	0.000	0.000
366	A	904	ARG	1	0.759	0.868	33.944	8.398	8.398	0.000	0.000	0.000	0.000
367	A	905	GLU	-1	-0.847	-0.926	28.511	-11.458	-11.458	0.000	0.000	0.000	0.000
368	A	906	GLU	-1	-0.876	-0.924	29.099	-9.976	-9.976	0.000	0.000	0.000	0.000
369	A	907	GLU	-1	-0.858	-0.918	24.402	-13.542	-13.542	0.000	0.000	0.000	0.000
370	A	908	ILE	0	0.044	0.033	22.979	0.257	0.257	0.000	0.000	0.000	0.000
371	A	909	THR	0	-0.085	-0.069	19.891	-0.539	-0.539	0.000	0.000	0.000	0.000
372	A	910	LEU	0	0.010	0.038	18.720	0.520	0.520	0.000	0.000	0.000	0.000
373	A	911	TYR	0	0.021	0.002	17.174	-0.661	-0.661	0.000	0.000	0.000	0.000
374	A	912	PRO	0	0.067	0.052	13.581	0.148	0.148	0.000	0.000	0.000	0.000
375	A	913	ASP	-1	-0.768	-0.918	10.511	-29.366	-29.366	0.000	0.000	0.000	0.000
376	A	914	LYS	1	0.821	0.893	5.832	42.207	42.207	0.000	0.000	0.000	0.000
377	A	915	HIS	0	-0.019	-0.032	4.867	-0.501	-0.501	0.000	0.000	0.000	0.000
378	A	916	GLY	0	0.046	0.034	7.430	0.530	0.530	0.000	0.000	0.000	0.000
379	A	917	CYS	0	-0.109	-0.067	9.279	-2.669	-2.669	0.000	0.000	0.000	0.000
380	A	918	VAL	0	0.027	0.003	11.782	1.429	1.429	0.000	0.000	0.000	0.000
381	A	919	ARG	1	0.815	0.872	14.606	18.818	18.818	0.000	0.000	0.000	0.000
382	A	920	ASP	-1	-0.829	-0.898	13.635	-20.626	-20.626	0.000	0.000	0.000	0.000
383	A	921	LEU	0	-0.021	-0.006	15.005	0.924	0.924	0.000	0.000	0.000	0.000
384	A	922	LEU	0	0.008	0.002	16.857	0.976	0.976	0.000	0.000	0.000	0.000
385	A	923	GLU	-1	-0.804	-0.901	19.689	-12.371	-12.371	0.000	0.000	0.000	0.000
386	A	924	GLU	-1	-0.882	-0.939	17.889	-16.037	-16.037	0.000	0.000	0.000	0.000
387	A	925	CYS	0	-0.024	-0.011	20.994	0.706	0.706	0.000	0.000	0.000	0.000
388	A	926	LYS	1	0.808	0.905	22.904	13.157	13.157	0.000	0.000	0.000	0.000
389	A	927	LYS	1	0.886	0.942	24.193	13.302	13.302	0.000	0.000	0.000	0.000
390	A	928	ALA	0	-0.019	-0.002	24.880	0.152	0.152	0.000	0.000	0.000	0.000
391	A	929	VAL	0	-0.017	0.002	26.504	0.133	0.133	0.000	0.000	0.000	0.000
392	A	930	GLU	-1	-0.860	-0.914	29.162	-8.981	-8.981	0.000	0.000	0.000	0.000
393	A	931	LEU	0	-0.031	-0.017	29.537	-0.227	-0.227	0.000	0.000	0.000	0.000
394	A	932	GLY	0	0.071	0.045	31.837	0.067	0.067	0.000	0.000	0.000	0.000
395	A	933	GLU	-1	-0.884	-0.926	35.140	-7.855	-7.855	0.000	0.000	0.000	0.000
396	A	934	LYS	1	0.770	0.853	36.896	7.859	7.859	0.000	0.000	0.000	0.000
397	A	935	ALA	0	0.014	0.020	33.229	0.143	0.143	0.000	0.000	0.000	0.000
398	A	936	SER	0	0.000	-0.017	29.779	0.177	0.177	0.000	0.000	0.000	0.000
399	A	937	GLY	0	-0.024	0.007	29.323	-0.113	-0.113	0.000	0.000	0.000	0.000
400	A	938	LYS	1	0.830	0.901	24.983	10.622	10.622	0.000	0.000	0.000	0.000
401	A	939	LEU	0	0.025	0.018	23.179	0.271	0.271	0.000	0.000	0.000	0.000
402	A	940	ARG	1	0.804	0.876	21.002	11.425	11.425	0.000	0.000	0.000	0.000
403	A	941	LEU	0	0.037	0.021	15.587	0.130	0.130	0.000	0.000	0.000	0.000
404	A	942	LEU	0	-0.020	-0.005	18.942	-0.123	-0.123	0.000	0.000	0.000	0.000
405	A	943	GLU	-1	-0.765	-0.856	14.921	-20.008	-20.008	0.000	0.000	0.000	0.000
406	A	944	ILE	0	-0.011	-0.011	18.869	0.777	0.777	0.000	0.000	0.000	0.000
407	A	945	VAL	0	0.050	0.015	21.001	-0.528	-0.528	0.000	0.000	0.000	0.000
408	A	946	SER	0	-0.022	-0.014	22.962	0.291	0.291	0.000	0.000	0.000	0.000
409	A	947	TYR	0	-0.009	0.009	26.569	0.439	0.439	0.000	0.000	0.000	0.000
410	A	948	LYS	1	0.935	0.986	25.900	11.557	11.557	0.000	0.000	0.000	0.000
411	A	949	ILE	0	0.010	0.024	22.263	-0.486	-0.486	0.000	0.000	0.000	0.000
412	A	950	ILE	0	-0.054	-0.037	18.360	0.479	0.479	0.000	0.000	0.000	0.000
413	A	951	GLY	0	-0.021	-0.009	18.059	-0.185	-0.185	0.000	0.000	0.000	0.000
414	A	952	VAL	0	0.002	0.002	18.528	0.178	0.178	0.000	0.000	0.000	0.000
415	A	953	HIS	0	-0.039	-0.026	12.029	-0.546	-0.546	0.000	0.000	0.000	0.000
416	A	954	GLN	0	0.020	0.002	13.351	1.084	1.084	0.000	0.000	0.000	0.000
417	A	955	GLU	-1	-0.817	-0.914	13.879	-16.465	-16.465	0.000	0.000	0.000	0.000
418	A	956	ASP	-1	-0.843	-0.913	11.305	-19.338	-19.338	0.000	0.000	0.000	0.000
419	A	957	GLU	-1	-0.887	-0.926	7.419	-33.193	-33.193	0.000	0.000	0.000	0.000
420	A	958	LEU	0	0.009	0.000	4.703	0.664	0.806	-0.001	-0.003	-0.137	0.000
421	A	959	LEU	0	-0.012	-0.017	8.450	-0.471	-0.471	0.000	0.000	0.000	0.000
422	A	960	GLU	-1	-0.850	-0.898	1.701	-149.962	-160.752	32.054	-12.982	-8.282	-0.158
423	A	961	CYS	0	-0.068	-0.025	5.093	-3.265	-3.101	-0.001	-0.023	-0.140	0.000
424	A	962	LEU	0	-0.017	0.014	6.901	3.596	3.596	0.000	0.000	0.000	0.000
425	A	963	SER	0	0.003	-0.004	10.322	-0.983	-0.983	0.000	0.000	0.000	0.000
426	A	964	PRO	0	0.046	0.019	9.992	1.833	1.833	0.000	0.000	0.000	0.000
427	A	965	ALA	0	-0.018	0.003	12.853	1.348	1.348	0.000	0.000	0.000	0.000
428	A	966	THR	0	0.055	0.001	15.598	0.453	0.453	0.000	0.000	0.000	0.000
429	A	967	SER	0	-0.084	-0.022	18.344	0.622	0.622	0.000	0.000	0.000	0.000
430	A	968	ARG	1	0.829	0.897	16.046	18.195	18.195	0.000	0.000	0.000	0.000
431	A	969	THR	0	-0.018	-0.016	19.091	0.334	0.334	0.000	0.000	0.000	0.000
432	A	970	PHE	0	-0.009	0.000	14.043	0.450	0.450	0.000	0.000	0.000	0.000
433	A	971	ARG	1	0.730	0.854	19.483	12.150	12.150	0.000	0.000	0.000	0.000
434	A	972	ILE	0	0.020	0.013	19.513	-0.411	-0.411	0.000	0.000	0.000	0.000
435	A	973	GLU	-1	-0.726	-0.852	22.836	-11.260	-11.260	0.000	0.000	0.000	0.000
436	A	974	GLU	-1	-0.813	-0.922	25.225	-10.801	-10.801	0.000	0.000	0.000	0.000
437	A	975	ILE	0	-0.048	-0.007	23.709	0.164	0.164	0.000	0.000	0.000	0.000
438	A	976	PRO	0	0.039	0.033	27.777	0.272	0.272	0.000	0.000	0.000	0.000
439	A	977	LEU	0	0.070	0.006	31.164	-0.066	-0.066	0.000	0.000	0.000	0.000
440	A	978	ASP	-1	-0.863	-0.912	33.432	-8.934	-8.934	0.000	0.000	0.000	0.000
441	A	979	GLN	0	-0.018	-0.028	28.558	-0.407	-0.407	0.000	0.000	0.000	0.000
442	A	980	VAL	0	-0.074	-0.015	27.938	-0.381	-0.381	0.000	0.000	0.000	0.000
443	A	981	ASP	-1	-0.851	-0.938	27.381	-10.872	-10.872	0.000	0.000	0.000	0.000
444	A	982	ILE	0	-0.034	0.002	27.989	0.267	0.267	0.000	0.000	0.000	0.000
445	A	983	ASP	-1	-0.740	-0.842	29.948	-8.727	-8.727	0.000	0.000	0.000	0.000
446	A	984	LYS	1	0.734	0.823	26.418	9.805	9.805	0.000	0.000	0.000	0.000
447	A	985	GLU	-1	-0.962	-0.959	30.333	-7.998	-7.998	0.000	0.000	0.000	0.000
448	A	986	ASN	0	-0.034	-0.028	33.039	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	987	GLU	-1	-0.790	-0.897	32.377	-8.484	-8.484	0.000	0.000	0.000	0.000
450	A	988	MET	0	-0.021	0.000	28.165	-0.294	-0.294	0.000	0.000	0.000	0.000
451	A	989	LEU	0	-0.005	-0.001	25.523	0.216	0.216	0.000	0.000	0.000	0.000
452	A	990	VAL	0	-0.010	0.001	27.306	-0.267	-0.267	0.000	0.000	0.000	0.000
453	A	991	THR	0	-0.012	-0.007	24.477	-0.059	-0.059	0.000	0.000	0.000	0.000
454	A	992	VAL	0	0.005	0.002	27.732	0.270	0.270	0.000	0.000	0.000	0.000
455	A	993	ALA	0	0.009	0.003	29.588	-0.292	-0.292	0.000	0.000	0.000	0.000
456	A	994	HIS	0	0.042	0.041	31.681	0.566	0.566	0.000	0.000	0.000	0.000
457	A	995	PHE	0	0.011	0.015	33.971	-0.262	-0.262	0.000	0.000	0.000	0.000
458	A	996	HIS	1	0.854	0.934	36.272	7.934	7.934	0.000	0.000	0.000	0.000
459	A	997	LYS	1	0.788	0.875	39.604	7.408	7.408	0.000	0.000	0.000	0.000
460	A	998	GLU	-1	-0.832	-0.903	36.291	-8.498	-8.498	0.000	0.000	0.000	0.000
461	A	999	VAL	0	0.026	0.013	33.461	-0.122	-0.122	0.000	0.000	0.000	0.000
462	A	1000	PHE	0	-0.016	-0.021	29.498	-0.357	-0.357	0.000	0.000	0.000	0.000
463	A	1001	GLY	0	-0.041	-0.003	32.604	-0.203	-0.203	0.000	0.000	0.000	0.000
464	A	1002	THR	0	-0.038	-0.049	29.870	0.308	0.308	0.000	0.000	0.000	0.000
465	A	1003	PHE	0	-0.084	-0.052	32.579	0.005	0.005	0.000	0.000	0.000	0.000
466	A	1004	GLY	0	-0.010	-0.008	32.957	0.045	0.045	0.000	0.000	0.000	0.000
467	A	1005	ILE	0	0.048	0.035	30.488	-0.291	-0.291	0.000	0.000	0.000	0.000
468	A	1006	PRO	0	-0.014	0.010	27.194	0.299	0.299	0.000	0.000	0.000	0.000
469	A	1007	PHE	0	0.048	0.007	28.532	-0.192	-0.192	0.000	0.000	0.000	0.000
470	A	1008	LEU	0	0.023	0.016	23.821	-0.049	-0.049	0.000	0.000	0.000	0.000
471	A	1009	LEU	0	-0.011	0.002	28.438	0.199	0.199	0.000	0.000	0.000	0.000
472	A	1010	ARG	1	0.821	0.897	31.125	8.381	8.381	0.000	0.000	0.000	0.000
473	A	1011	ILE	0	-0.036	-0.009	32.589	0.252	0.252	0.000	0.000	0.000	0.000
474	A	1012	HIS	0	0.031	0.008	34.322	-0.199	-0.199	0.000	0.000	0.000	0.000
475	A	1013	GLN	0	0.069	0.037	35.970	0.026	0.026	0.000	0.000	0.000	0.000
476	A	1014	GLY	0	-0.016	0.001	38.184	0.136	0.136	0.000	0.000	0.000	0.000
477	A	1015	GLU	-1	-0.821	-0.869	38.554	-7.676	-7.676	0.000	0.000	0.000	0.000
478	A	1016	HIS	0	0.027	0.007	41.767	-0.012	-0.012	0.000	0.000	0.000	0.000
479	A	1017	PHE	0	0.050	0.019	38.472	-0.058	-0.058	0.000	0.000	0.000	0.000
480	A	1018	ARG	1	0.890	0.933	42.613	6.599	6.599	0.000	0.000	0.000	0.000
481	A	1019	GLU	-1	-0.826	-0.922	42.532	-6.715	-6.715	0.000	0.000	0.000	0.000
482	A	1020	VAL	0	-0.009	0.007	37.379	-0.150	-0.150	0.000	0.000	0.000	0.000
483	A	1021	MET	0	-0.036	0.000	39.681	-0.115	-0.115	0.000	0.000	0.000	0.000
484	A	1022	LYS	1	0.861	0.938	41.974	6.653	6.653	0.000	0.000	0.000	0.000
485	A	1023	ARG	1	0.756	0.845	36.227	8.046	8.046	0.000	0.000	0.000	0.000
486	A	1024	ILE	0	0.020	0.004	36.613	-0.154	-0.154	0.000	0.000	0.000	0.000
487	A	1025	GLN	0	0.000	-0.007	38.879	-0.059	-0.059	0.000	0.000	0.000	0.000
488	A	1026	SER	0	-0.075	-0.052	40.695	0.035	0.035	0.000	0.000	0.000	0.000
489	A	1027	LEU	0	-0.027	0.006	33.508	-0.086	-0.086	0.000	0.000	0.000	0.000
490	A	1028	LEU	0	-0.036	-0.024	35.813	-0.211	-0.211	0.000	0.000	0.000	0.000
491	A	1029	ASP	-1	-0.855	-0.897	38.953	-7.658	-7.658	0.000	0.000	0.000	0.000
492	A	1030	ILE	0	-0.031	-0.006	41.572	0.017	0.017	0.000	0.000	0.000	0.000
493	A	1031	GLN	0	0.002	-0.001	44.174	0.265	0.265	0.000	0.000	0.000	0.000
494	A	1032	GLU	-1	-0.752	-0.876	47.146	-6.690	-6.690	0.000	0.000	0.000	0.000
495	A	1033	LYS	1	0.904	0.942	48.990	6.159	6.159	0.000	0.000	0.000	0.000
496	A	1034	GLU	-1	-0.901	-0.949	45.179	-7.126	-7.126	0.000	0.000	0.000	0.000
497	A	1035	PHE	0	0.064	0.028	41.336	-0.080	-0.080	0.000	0.000	0.000	0.000
498	A	1036	GLU	-1	-0.920	-0.953	45.532	-6.219	-6.219	0.000	0.000	0.000	0.000
499	A	1037	LYS	1	0.793	0.899	46.439	6.593	6.593	0.000	0.000	0.000	0.000
500	A	1038	PHE	0	-0.062	-0.034	39.274	-0.125	-0.125	0.000	0.000	0.000	0.000
501	A	1039	LYS	1	0.925	0.998	42.111	7.173	7.173	0.000	0.000	0.000	0.000
502	A	1040	PHE	0	0.002	0.009	38.493	-0.269	-0.269	0.000	0.000	0.000	0.000
503	A	1041	ALA	0	-0.004	-0.012	37.397	0.187	0.187	0.000	0.000	0.000	0.000
504	A	1042	ILE	0	0.076	0.062	33.434	-0.266	-0.266	0.000	0.000	0.000	0.000
505	A	1043	VAL	0	-0.006	-0.016	31.584	0.192	0.192	0.000	0.000	0.000	0.000
506	A	1044	MET	0	0.032	0.010	29.764	-0.403	-0.403	0.000	0.000	0.000	0.000
507	A	1045	MET	0	-0.018	-0.012	26.296	0.080	0.080	0.000	0.000	0.000	0.000
508	A	1046	GLY	0	0.000	0.005	29.760	0.161	0.161	0.000	0.000	0.000	0.000
509	A	1047	ARG	1	0.942	0.971	32.306	8.542	8.542	0.000	0.000	0.000	0.000
510	A	1048	HIS	0	0.013	0.000	34.063	-0.199	-0.199	0.000	0.000	0.000	0.000
511	A	1049	GLN	0	-0.013	-0.002	36.519	0.088	0.088	0.000	0.000	0.000	0.000
512	A	1050	TYR	0	-0.063	-0.065	38.836	-0.073	-0.073	0.000	0.000	0.000	0.000
513	A	1051	ILE	0	0.018	0.016	38.861	0.026	0.026	0.000	0.000	0.000	0.000
514	A	1052	ASN	0	-0.046	-0.035	42.257	0.012	0.012	0.000	0.000	0.000	0.000
515	A	1053	GLU	-1	-0.861	-0.961	43.827	-6.994	-6.994	0.000	0.000	0.000	0.000
516	A	1054	ASP	-1	-0.925	-0.971	45.679	-6.221	-6.221	0.000	0.000	0.000	0.000
517	A	1055	GLU	-1	-0.881	-0.929	46.774	-6.286	-6.286	0.000	0.000	0.000	0.000
518	A	1056	TYR	0	-0.107	-0.053	45.063	0.006	0.006	0.000	0.000	0.000	0.000
519	A	1057	GLU	-1	-0.874	-0.932	42.883	-6.849	-6.849	0.000	0.000	0.000	0.000
520	A	1058	VAL	0	-0.011	-0.005	37.466	-0.162	-0.162	0.000	0.000	0.000	0.000
521	A	1059	ASN	0	-0.056	-0.038	37.315	0.055	0.055	0.000	0.000	0.000	0.000
522	A	1060	LEU	0	0.046	0.007	31.888	-0.127	-0.127	0.000	0.000	0.000	0.000
523	A	1061	LYS	1	0.853	0.926	31.348	8.589	8.589	0.000	0.000	0.000	0.000
524	A	1062	ASP	-1	-0.871	-0.934	33.591	-7.976	-7.976	0.000	0.000	0.000	0.000
525	A	1063	PHE	0	-0.071	-0.053	30.655	-0.110	-0.110	0.000	0.000	0.000	0.000
526	A	1064	GLU	-1	-0.832	-0.896	28.732	-9.596	-9.596	0.000	0.000	0.000	0.000
527	A	1065	PRO	0	-0.047	-0.026	24.824	0.105	0.105	0.000	0.000	0.000	0.000
528	A	1066	GLN	0	0.001	-0.005	27.404	0.018	0.018	0.000	0.000	0.000	0.000
529	A	1067	PRO	0	0.005	-0.013	26.898	-0.335	-0.335	0.000	0.000	0.000	0.000
530	A	1068	GLY	0	0.054	0.038	24.760	0.162	0.162	0.000	0.000	0.000	0.000
531	A	1069	ASN	0	-0.113	-0.049	22.714	-0.270	-0.270	0.000	0.000	0.000	0.000
532	A	1070	MET	0	0.063	0.012	19.705	0.308	0.308	0.000	0.000	0.000	0.000
533	A	1071	SER	0	-0.031	0.002	16.469	-0.615	-0.615	0.000	0.000	0.000	0.000
534	A	1072	HIS	0	0.006	-0.003	18.328	-0.422	-0.422	0.000	0.000	0.000	0.000
535	A	1073	PRO	0	-0.039	-0.033	21.638	0.016	0.016	0.000	0.000	0.000	0.000
536	A	1074	ARG	1	1.009	1.011	19.448	13.411	13.411	0.000	0.000	0.000	0.000
537	A	1075	PRO	0	0.006	0.006	25.122	-0.011	-0.011	0.000	0.000	0.000	0.000
538	A	1076	TRP	0	-0.050	-0.019	27.892	-0.287	-0.287	0.000	0.000	0.000	0.000
539	A	1077	LEU	0	0.031	0.025	29.810	0.275	0.275	0.000	0.000	0.000	0.000
540	A	1078	GLY	0	0.009	-0.007	32.847	-0.198	-0.198	0.000	0.000	0.000	0.000
541	A	1079	LEU	0	-0.006	-0.007	34.668	0.296	0.296	0.000	0.000	0.000	0.000
542	A	1080	ASP	-1	-0.764	-0.844	37.392	-7.671	-7.671	0.000	0.000	0.000	0.000
543	A	1081	HIS	1	0.898	0.927	37.908	8.365	8.365	0.000	0.000	0.000	0.000
544	A	1082	PHE	0	0.009	-0.013	40.953	-0.147	-0.147	0.000	0.000	0.000	0.000
545	A	1083	ASN	0	0.027	0.028	36.641	-0.074	-0.074	0.000	0.000	0.000	0.000
546	A	1084	LYS	1	0.861	0.914	39.578	7.693	7.693	0.000	0.000	0.000	0.000
547	A	1085	ALA	0	0.055	0.033	37.259	-0.181	-0.181	0.000	0.000	0.000	0.000
548	A	1086	PRO	0	0.062	0.042	35.304	0.296	0.296	0.000	0.000	0.000	0.000
549	A	1087	LYS	1	0.858	0.914	38.450	8.026	8.026	0.000	0.000	0.000	0.000
550	A	1088	ARG	1	0.975	0.992	36.077	8.467	8.467	0.000	0.000	0.000	0.000
551	A	1089	SER	0	0.026	0.013	39.370	0.118	0.118	0.000	0.000	0.000	0.000
552	A	1090	ARG	1	0.896	0.941	41.785	6.640	6.640	0.000	0.000	0.000	0.000
553	A	1091	TYR	0	0.050	0.036	37.135	0.053	0.053	0.000	0.000	0.000	0.000
554	A	1092	THR	0	-0.001	-0.026	43.639	0.207	0.207	0.000	0.000	0.000	0.000
555	A	1093	TYR	0	0.007	0.011	45.756	-0.054	-0.054	0.000	0.000	0.000	0.000
556	A	1094	LEU	0	0.058	0.037	47.758	0.130	0.130	0.000	0.000	0.000	0.000
557	A	1095	GLU	-1	-0.861	-0.916	44.893	-7.333	-7.333	0.000	0.000	0.000	0.000
558	A	1096	LYS	1	0.886	0.917	44.710	7.167	7.167	0.000	0.000	0.000	0.000
559	A	1097	ALA	0	-0.046	-0.016	49.964	0.102	0.102	0.000	0.000	0.000	0.000
560	A	1098	ILE	0	0.042	0.024	50.695	-0.082	-0.082	0.000	0.000	0.000	0.000
561	A	1099	LYS	1	0.934	0.962	52.743	5.574	5.574	0.000	0.000	0.000	0.000
562	A	1100	ILE	0	0.066	0.034	54.830	-0.053	-0.053	0.000	0.000	0.000	0.000
563	A	1101	HIS	0	-0.025	-0.004	58.323	0.069	0.069	0.000	0.000	0.000	0.000
564	A	1102	ASN	0	0.023	0.022	61.643	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:209:LYS)