FMO DATABASE

FMODB ID: Q197Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11338333.220876
FMO2-HF: Nuclear repulsion	11105596.475616
FMO2-HF: Total energy	-232736.74526
FMO2-MP2: Total energy	-233409.909601

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.
-300.526	-280.172	13.072	-13.874	-19.551	-0.121

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 : 0.931 / q_NPA : 0.955

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	-0.087	-0.052	1.926	1.358	4.427	1.986	-2.084	-2.971	0.008
4	A	212	GLY	0	-0.026	0.005	2.779	1.491	2.807	0.118	-0.564	-0.870	0.004
5	A	213	TYR	0	0.049	0.017	4.031	2.111	2.602	0.003	-0.068	-0.425	0.000
6	A	214	VAL	0	-0.005	0.017	2.668	-16.521	-13.014	1.220	-1.617	-3.110	-0.017
7	A	215	GLY	0	0.027	0.004	2.893	9.209	9.711	0.017	-0.150	-0.369	-0.001
8	A	216	LEU	0	-0.068	-0.046	4.686	2.867	2.915	-0.001	-0.002	-0.045	0.000
9	A	217	LYS	1	0.900	0.941	7.767	29.096	29.096	0.000	0.000	0.000	0.000
10	A	218	ASN	0	0.037	0.034	9.595	2.787	2.787	0.000	0.000	0.000	0.000
11	A	219	GLN	0	-0.081	-0.060	12.421	-0.277	-0.277	0.000	0.000	0.000	0.000
12	A	220	GLY	0	0.040	0.012	15.763	0.967	0.967	0.000	0.000	0.000	0.000
13	A	221	ALA	0	-0.006	0.020	17.566	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	222	THR	0	-0.003	-0.001	14.164	0.571	0.571	0.000	0.000	0.000	0.000
15	A	223	CYS	0	0.066	0.078	13.612	-0.295	-0.295	0.000	0.000	0.000	0.000
16	A	224	TYR	0	0.068	0.043	14.465	-0.908	-0.908	0.000	0.000	0.000	0.000
17	A	225	MET	0	-0.017	0.007	15.522	0.247	0.247	0.000	0.000	0.000	0.000
18	A	226	ASN	0	-0.003	-0.014	10.618	-0.601	-0.601	0.000	0.000	0.000	0.000
19	A	227	SER	0	0.044	0.001	12.110	-1.212	-1.212	0.000	0.000	0.000	0.000
20	A	228	LEU	0	0.017	0.012	13.571	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	229	LEU	0	-0.007	-0.014	13.258	0.401	0.401	0.000	0.000	0.000	0.000
22	A	230	GLN	0	0.022	0.012	7.005	1.197	1.197	0.000	0.000	0.000	0.000
23	A	231	THR	0	-0.039	-0.021	12.106	0.581	0.581	0.000	0.000	0.000	0.000
24	A	232	LEU	0	-0.020	-0.014	15.438	0.716	0.716	0.000	0.000	0.000	0.000
25	A	233	PHE	0	-0.033	0.001	10.234	0.641	0.641	0.000	0.000	0.000	0.000
26	A	234	PHE	0	-0.021	-0.021	8.460	0.156	0.156	0.000	0.000	0.000	0.000
27	A	235	THR	0	0.020	0.024	14.555	1.136	1.136	0.000	0.000	0.000	0.000
28	A	236	ASN	0	-0.003	-0.005	15.853	-0.213	-0.213	0.000	0.000	0.000	0.000
29	A	237	GLN	0	-0.001	0.006	18.486	0.156	0.156	0.000	0.000	0.000	0.000
30	A	238	LEU	0	0.007	-0.004	20.309	0.533	0.533	0.000	0.000	0.000	0.000
31	A	239	ARG	1	0.884	0.957	13.050	19.902	19.902	0.000	0.000	0.000	0.000
32	A	240	LYS	1	0.863	0.934	19.381	13.301	13.301	0.000	0.000	0.000	0.000
33	A	241	ALA	0	-0.012	0.006	21.382	0.415	0.415	0.000	0.000	0.000	0.000
34	A	242	VAL	0	0.002	-0.005	20.607	0.339	0.339	0.000	0.000	0.000	0.000
35	A	243	TYR	0	0.003	-0.017	15.365	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	244	MET	0	-0.068	-0.016	22.193	0.385	0.385	0.000	0.000	0.000	0.000
37	A	245	MET	0	-0.039	0.002	25.373	0.333	0.333	0.000	0.000	0.000	0.000
38	A	246	PRO	0	0.005	-0.008	27.193	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	247	THR	0	-0.020	-0.008	24.971	0.173	0.173	0.000	0.000	0.000	0.000
40	A	248	GLU	-1	-0.897	-0.972	27.719	-11.405	-11.405	0.000	0.000	0.000	0.000
41	A	249	GLY	0	-0.047	-0.022	29.986	0.068	0.068	0.000	0.000	0.000	0.000
42	A	250	ASP	-1	-0.846	-0.910	28.255	-10.451	-10.451	0.000	0.000	0.000	0.000
43	A	251	ASP	-1	-0.862	-0.945	28.987	-10.303	-10.303	0.000	0.000	0.000	0.000
44	A	252	SER	0	-0.010	-0.030	23.606	-0.474	-0.474	0.000	0.000	0.000	0.000
45	A	253	SER	0	-0.104	-0.063	24.638	-0.361	-0.361	0.000	0.000	0.000	0.000
46	A	254	LYS	1	0.964	0.979	26.647	9.807	9.807	0.000	0.000	0.000	0.000
47	A	255	SER	0	0.030	0.043	25.759	0.039	0.039	0.000	0.000	0.000	0.000
48	A	256	VAL	0	0.038	0.021	22.920	-0.472	-0.472	0.000	0.000	0.000	0.000
49	A	257	PRO	0	0.032	-0.004	22.400	-0.700	-0.700	0.000	0.000	0.000	0.000
50	A	258	LEU	0	0.068	0.053	22.027	-0.613	-0.613	0.000	0.000	0.000	0.000
51	A	259	ALA	0	-0.047	-0.039	19.818	-0.793	-0.793	0.000	0.000	0.000	0.000
52	A	260	LEU	0	-0.001	-0.004	17.973	-1.111	-1.111	0.000	0.000	0.000	0.000
53	A	261	GLN	0	0.016	0.028	17.486	-1.046	-1.046	0.000	0.000	0.000	0.000
54	A	262	ARG	1	0.817	0.906	16.250	15.035	15.035	0.000	0.000	0.000	0.000
55	A	263	VAL	0	0.007	-0.001	12.438	-1.224	-1.224	0.000	0.000	0.000	0.000
56	A	264	PHE	0	0.012	-0.002	12.613	-1.718	-1.718	0.000	0.000	0.000	0.000
57	A	265	TYR	0	0.053	0.024	13.415	-1.243	-1.243	0.000	0.000	0.000	0.000
58	A	266	GLU	-1	-0.891	-0.949	11.184	-23.711	-23.711	0.000	0.000	0.000	0.000
59	A	267	LEU	0	-0.006	0.000	7.861	-2.402	-2.402	0.000	0.000	0.000	0.000
60	A	268	GLN	0	-0.038	-0.001	8.510	-1.397	-1.397	0.000	0.000	0.000	0.000
61	A	269	HIS	1	0.766	0.882	9.014	20.015	20.015	0.000	0.000	0.000	0.000
62	A	270	SER	0	-0.020	-0.003	8.060	0.407	0.407	0.000	0.000	0.000	0.000
63	A	271	ASP	-1	-0.862	-0.940	3.155	-39.980	-39.578	0.013	-0.104	-0.311	-0.001
64	A	272	LYS	1	0.912	0.959	4.153	19.130	19.484	0.000	-0.067	-0.287	0.000
65	A	273	PRO	0	-0.016	-0.006	3.463	4.420	4.726	0.008	-0.052	-0.262	0.000
66	A	274	VAL	0	0.066	0.040	5.605	5.775	5.775	0.000	0.000	0.000	0.000
67	A	275	GLY	0	-0.028	0.004	8.866	0.040	0.040	0.000	0.000	0.000	0.000
68	A	276	THR	0	0.027	0.003	12.003	0.450	0.450	0.000	0.000	0.000	0.000
69	A	277	LYS	1	0.985	0.993	14.454	21.400	21.400	0.000	0.000	0.000	0.000
70	A	278	LYS	1	0.937	0.958	17.256	15.732	15.732	0.000	0.000	0.000	0.000
71	A	279	LEU	0	0.015	0.020	17.265	0.691	0.691	0.000	0.000	0.000	0.000
72	A	280	THR	0	0.049	0.028	18.387	0.912	0.912	0.000	0.000	0.000	0.000
73	A	281	LYS	1	0.975	0.994	20.965	12.929	12.929	0.000	0.000	0.000	0.000
74	A	282	SER	0	-0.070	-0.036	22.418	0.653	0.653	0.000	0.000	0.000	0.000
75	A	283	PHE	0	-0.037	-0.028	20.922	0.353	0.353	0.000	0.000	0.000	0.000
76	A	284	GLY	0	-0.050	-0.010	25.213	0.439	0.439	0.000	0.000	0.000	0.000
77	A	285	TRP	0	-0.027	-0.006	21.564	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	286	GLU	-1	-0.922	-0.960	25.403	-10.584	-10.584	0.000	0.000	0.000	0.000
79	A	287	THR	0	-0.041	-0.045	22.802	-0.307	-0.307	0.000	0.000	0.000	0.000
80	A	288	LEU	0	0.025	0.007	23.869	-0.439	-0.439	0.000	0.000	0.000	0.000
81	A	289	ASP	-1	-0.810	-0.901	24.551	-11.768	-11.768	0.000	0.000	0.000	0.000
82	A	290	SER	0	-0.096	-0.052	19.763	-0.740	-0.740	0.000	0.000	0.000	0.000
83	A	291	PHE	0	-0.028	-0.020	19.784	-0.955	-0.955	0.000	0.000	0.000	0.000
84	A	292	MET	0	-0.004	0.013	22.227	0.342	0.342	0.000	0.000	0.000	0.000
85	A	293	GLN	0	0.005	0.008	21.695	-1.160	-1.160	0.000	0.000	0.000	0.000
86	A	294	HIS	0	0.017	-0.007	21.816	1.009	1.009	0.000	0.000	0.000	0.000
87	A	295	ASP	-1	-0.692	-0.818	22.272	-13.035	-13.035	0.000	0.000	0.000	0.000
88	A	296	VAL	0	-0.020	-0.022	18.294	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	297	GLN	0	-0.016	-0.021	21.241	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	298	GLU	-1	-0.898	-0.948	24.100	-11.018	-11.018	0.000	0.000	0.000	0.000
91	A	299	LEU	0	-0.032	-0.019	19.604	0.078	0.078	0.000	0.000	0.000	0.000
92	A	300	CYS	0	-0.066	-0.035	22.173	0.060	0.060	0.000	0.000	0.000	0.000
93	A	301	ARG	1	0.866	0.918	23.396	11.623	11.623	0.000	0.000	0.000	0.000
94	A	302	VAL	0	0.039	0.033	26.145	0.321	0.321	0.000	0.000	0.000	0.000
95	A	303	LEU	0	-0.038	-0.019	20.613	0.167	0.167	0.000	0.000	0.000	0.000
96	A	304	LEU	0	-0.025	-0.027	23.110	0.141	0.141	0.000	0.000	0.000	0.000
97	A	305	ASP	-1	-0.885	-0.928	25.724	-9.709	-9.709	0.000	0.000	0.000	0.000
98	A	306	ASN	0	0.002	0.005	26.855	0.126	0.126	0.000	0.000	0.000	0.000
99	A	307	VAL	0	0.014	-0.010	23.617	0.202	0.202	0.000	0.000	0.000	0.000
100	A	308	GLU	-1	-0.874	-0.932	27.058	-9.584	-9.584	0.000	0.000	0.000	0.000
101	A	309	ASN	0	-0.045	-0.042	29.698	0.475	0.475	0.000	0.000	0.000	0.000
102	A	310	LYS	1	0.881	0.941	27.934	11.109	11.109	0.000	0.000	0.000	0.000
103	A	311	MET	0	-0.021	-0.003	25.340	0.074	0.074	0.000	0.000	0.000	0.000
104	A	312	LYS	1	0.912	1.005	30.593	9.156	9.156	0.000	0.000	0.000	0.000
105	A	313	GLY	0	-0.010	0.005	34.347	0.032	0.032	0.000	0.000	0.000	0.000
106	A	314	THR	0	-0.093	-0.086	31.262	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	315	CYS	0	0.001	-0.002	31.049	0.096	0.096	0.000	0.000	0.000	0.000
108	A	316	VAL	0	-0.012	0.004	27.340	0.089	0.089	0.000	0.000	0.000	0.000
109	A	317	GLU	-1	-0.813	-0.874	30.264	-8.984	-8.984	0.000	0.000	0.000	0.000
110	A	318	GLY	0	0.002	-0.008	32.288	0.149	0.149	0.000	0.000	0.000	0.000
111	A	319	THR	0	-0.052	-0.062	26.146	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	320	ILE	0	0.043	0.016	25.896	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	321	PRO	0	-0.014	-0.015	28.133	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	322	LYS	1	0.939	0.984	29.529	10.255	10.255	0.000	0.000	0.000	0.000
115	A	323	LEU	0	-0.007	-0.010	23.897	0.027	0.027	0.000	0.000	0.000	0.000
116	A	324	PHE	0	0.015	-0.004	22.648	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	325	ARG	1	0.879	0.975	28.336	9.011	9.011	0.000	0.000	0.000	0.000
118	A	326	GLY	0	-0.003	0.004	32.105	0.033	0.033	0.000	0.000	0.000	0.000
119	A	327	LYS	1	0.923	0.960	34.410	7.809	7.809	0.000	0.000	0.000	0.000
120	A	328	MET	0	0.024	0.014	38.057	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	329	VAL	0	-0.043	-0.032	40.020	0.101	0.101	0.000	0.000	0.000	0.000
122	A	330	SER	0	0.041	0.009	43.489	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	331	TYR	0	-0.105	-0.065	45.547	0.167	0.167	0.000	0.000	0.000	0.000
124	A	332	ILE	0	0.030	0.020	48.884	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	333	GLN	0	0.000	-0.008	51.568	0.117	0.117	0.000	0.000	0.000	0.000
126	A	334	CYS	0	-0.005	0.018	54.812	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	335	LYS	1	0.964	0.985	56.224	5.672	5.672	0.000	0.000	0.000	0.000
128	A	336	GLU	-1	-0.967	-0.984	59.241	-5.082	-5.082	0.000	0.000	0.000	0.000
129	A	337	VAL	0	-0.038	-0.021	61.534	0.100	0.100	0.000	0.000	0.000	0.000
130	A	338	ASP	-1	-0.952	-0.960	61.177	-5.264	-5.264	0.000	0.000	0.000	0.000
131	A	339	TYR	0	0.009	-0.013	56.245	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	340	ARG	1	0.929	0.968	51.725	5.951	5.951	0.000	0.000	0.000	0.000
133	A	341	SER	0	-0.018	-0.004	52.373	0.002	0.002	0.000	0.000	0.000	0.000
134	A	342	ASP	-1	-0.880	-0.954	48.875	-6.585	-6.585	0.000	0.000	0.000	0.000
135	A	343	ARG	1	0.918	0.968	45.111	6.661	6.661	0.000	0.000	0.000	0.000
136	A	344	ARG	1	0.892	0.944	43.236	6.767	6.767	0.000	0.000	0.000	0.000
137	A	345	GLU	-1	-0.933	-0.953	40.126	-7.576	-7.576	0.000	0.000	0.000	0.000
138	A	346	ASP	-1	-0.866	-0.958	36.185	-8.342	-8.342	0.000	0.000	0.000	0.000
139	A	347	TYR	0	-0.027	-0.025	32.020	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	348	TYR	0	-0.026	-0.038	28.657	0.044	0.044	0.000	0.000	0.000	0.000
141	A	349	ASP	-1	-0.827	-0.873	27.801	-11.126	-11.126	0.000	0.000	0.000	0.000
142	A	350	ILE	0	0.001	0.000	29.484	0.399	0.399	0.000	0.000	0.000	0.000
143	A	351	GLN	0	0.039	0.017	30.121	-0.545	-0.545	0.000	0.000	0.000	0.000
144	A	352	LEU	0	-0.043	0.000	29.639	0.317	0.317	0.000	0.000	0.000	0.000
145	A	353	SER	0	0.068	0.025	31.944	-0.240	-0.240	0.000	0.000	0.000	0.000
146	A	354	ILE	0	0.006	0.039	29.518	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	355	LYS	1	0.934	0.970	32.915	8.965	8.965	0.000	0.000	0.000	0.000
148	A	356	GLY	0	-0.015	-0.006	35.436	0.209	0.209	0.000	0.000	0.000	0.000
149	A	357	LYS	1	0.870	0.952	34.421	8.563	8.563	0.000	0.000	0.000	0.000
150	A	358	LYS	1	0.920	0.965	34.168	7.901	7.901	0.000	0.000	0.000	0.000
151	A	359	ASN	0	0.014	-0.004	31.059	-0.373	-0.373	0.000	0.000	0.000	0.000
152	A	360	ILE	0	0.028	0.020	27.879	0.228	0.228	0.000	0.000	0.000	0.000
153	A	361	PHE	0	-0.046	-0.006	31.489	0.157	0.157	0.000	0.000	0.000	0.000
154	A	362	GLU	-1	-0.827	-0.937	34.703	-8.084	-8.084	0.000	0.000	0.000	0.000
155	A	363	SER	0	-0.043	-0.045	33.176	0.187	0.187	0.000	0.000	0.000	0.000
156	A	364	PHE	0	0.010	-0.002	30.951	0.040	0.040	0.000	0.000	0.000	0.000
157	A	365	VAL	0	-0.031	-0.018	36.044	0.218	0.218	0.000	0.000	0.000	0.000
158	A	366	ASP	-1	-0.932	-0.982	38.423	-7.701	-7.701	0.000	0.000	0.000	0.000
159	A	367	TYR	0	-0.015	0.011	36.795	0.075	0.075	0.000	0.000	0.000	0.000
160	A	368	VAL	0	-0.066	-0.042	38.936	0.126	0.126	0.000	0.000	0.000	0.000
161	A	369	ALA	0	-0.056	-0.007	41.382	0.222	0.222	0.000	0.000	0.000	0.000
162	A	370	VAL	0	-0.058	-0.030	43.884	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	371	GLU	-1	-0.928	-0.950	42.781	-7.355	-7.355	0.000	0.000	0.000	0.000
164	A	372	GLN	0	-0.012	-0.024	47.432	0.116	0.116	0.000	0.000	0.000	0.000
165	A	373	LEU	0	-0.063	-0.021	48.574	-0.104	-0.104	0.000	0.000	0.000	0.000
166	A	374	ASP	-1	-0.797	-0.896	51.846	-5.608	-5.608	0.000	0.000	0.000	0.000
167	A	375	GLY	0	-0.012	-0.028	53.720	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	376	ASP	-1	-0.959	-0.982	53.297	-5.786	-5.786	0.000	0.000	0.000	0.000
169	A	377	ASN	0	-0.121	-0.050	49.437	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	378	LYS	1	0.920	0.969	52.274	5.355	5.355	0.000	0.000	0.000	0.000
171	A	379	TYR	0	0.021	0.000	52.245	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	380	ASP	-1	-0.880	-0.950	54.304	-5.530	-5.530	0.000	0.000	0.000	0.000
173	A	381	ALA	0	-0.031	-0.007	55.992	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	382	GLY	0	0.001	0.007	58.177	0.060	0.060	0.000	0.000	0.000	0.000
175	A	383	GLU	-1	-1.036	-1.016	60.001	-4.887	-4.887	0.000	0.000	0.000	0.000
176	A	384	HIS	0	-0.032	-0.028	61.759	0.115	0.115	0.000	0.000	0.000	0.000
177	A	385	GLY	0	0.006	0.019	61.546	0.015	0.015	0.000	0.000	0.000	0.000
178	A	386	LEU	0	-0.012	-0.006	56.516	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	387	GLN	0	-0.005	-0.018	58.104	0.106	0.106	0.000	0.000	0.000	0.000
180	A	388	GLU	-1	-0.897	-0.942	56.866	-5.609	-5.609	0.000	0.000	0.000	0.000
181	A	389	ALA	0	-0.064	-0.032	53.813	0.062	0.062	0.000	0.000	0.000	0.000
182	A	390	GLU	-1	-0.905	-0.948	51.787	-5.975	-5.975	0.000	0.000	0.000	0.000
183	A	391	LYS	1	0.955	0.977	43.523	7.246	7.246	0.000	0.000	0.000	0.000
184	A	392	GLY	0	0.038	0.022	46.082	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	393	VAL	0	-0.003	-0.006	40.477	0.039	0.039	0.000	0.000	0.000	0.000
186	A	394	LYS	1	0.952	0.971	41.598	7.222	7.222	0.000	0.000	0.000	0.000
187	A	395	PHE	0	0.043	0.038	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	396	LEU	0	-0.082	-0.050	39.177	0.190	0.190	0.000	0.000	0.000	0.000
189	A	397	THR	0	-0.065	-0.033	34.449	0.064	0.064	0.000	0.000	0.000	0.000
190	A	398	LEU	0	0.044	0.036	31.989	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	399	PRO	0	0.002	0.026	29.046	0.076	0.076	0.000	0.000	0.000	0.000
192	A	400	PRO	0	-0.023	-0.004	26.903	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	401	VAL	0	0.013	0.010	22.322	-0.344	-0.344	0.000	0.000	0.000	0.000
194	A	402	LEU	0	0.009	0.000	25.070	0.287	0.287	0.000	0.000	0.000	0.000
195	A	403	HIS	0	0.012	0.005	21.514	-0.312	-0.312	0.000	0.000	0.000	0.000
196	A	404	LEU	0	-0.005	-0.005	25.163	0.521	0.521	0.000	0.000	0.000	0.000
197	A	405	GLN	0	0.034	0.005	25.357	-0.427	-0.427	0.000	0.000	0.000	0.000
198	A	406	LEU	0	-0.037	-0.021	25.024	0.500	0.500	0.000	0.000	0.000	0.000
199	A	407	MET	0	0.028	0.019	27.938	-0.298	-0.298	0.000	0.000	0.000	0.000
200	A	408	ARG	1	0.815	0.911	25.490	12.031	12.031	0.000	0.000	0.000	0.000
201	A	409	PHE	0	0.041	0.002	28.468	-0.150	-0.150	0.000	0.000	0.000	0.000
202	A	410	MET	0	-0.036	-0.009	32.052	0.232	0.232	0.000	0.000	0.000	0.000
203	A	411	TYR	0	-0.031	-0.062	35.788	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	412	ASP	-1	-0.864	-0.935	37.575	-8.020	-8.020	0.000	0.000	0.000	0.000
205	A	413	PRO	0	-0.006	-0.024	39.474	0.067	0.067	0.000	0.000	0.000	0.000
206	A	414	GLN	0	-0.058	-0.008	41.525	0.229	0.229	0.000	0.000	0.000	0.000
207	A	415	THR	0	-0.067	-0.050	38.663	0.036	0.036	0.000	0.000	0.000	0.000
208	A	416	ASP	-1	-0.904	-0.877	40.746	-7.461	-7.461	0.000	0.000	0.000	0.000
209	A	417	GLN	0	0.002	0.000	35.168	-0.358	-0.358	0.000	0.000	0.000	0.000
210	A	418	ASN	0	-0.023	-0.012	34.393	0.200	0.200	0.000	0.000	0.000	0.000
211	A	419	ILE	0	0.013	0.010	32.673	-0.196	-0.196	0.000	0.000	0.000	0.000
212	A	420	LYS	1	0.850	0.915	23.227	13.119	13.119	0.000	0.000	0.000	0.000
213	A	421	ILE	0	-0.072	-0.027	30.060	0.197	0.197	0.000	0.000	0.000	0.000
214	A	422	ASN	0	0.016	-0.010	26.866	-0.696	-0.696	0.000	0.000	0.000	0.000
215	A	423	ASP	-1	-0.809	-0.900	28.745	-9.426	-9.426	0.000	0.000	0.000	0.000
216	A	424	ARG	1	0.888	0.945	27.836	10.246	10.246	0.000	0.000	0.000	0.000
217	A	425	PHE	0	-0.026	-0.016	27.347	0.303	0.303	0.000	0.000	0.000	0.000
218	A	426	GLU	-1	-0.876	-0.922	27.005	-10.574	-10.574	0.000	0.000	0.000	0.000
219	A	427	PHE	0	0.014	-0.013	21.182	0.321	0.321	0.000	0.000	0.000	0.000
220	A	428	PRO	0	0.010	0.005	25.496	-0.351	-0.351	0.000	0.000	0.000	0.000
221	A	429	GLU	-1	-0.843	-0.911	21.830	-13.412	-13.412	0.000	0.000	0.000	0.000
222	A	430	GLN	0	-0.028	-0.026	24.541	-0.439	-0.439	0.000	0.000	0.000	0.000
223	A	431	LEU	0	-0.019	-0.006	27.256	0.259	0.259	0.000	0.000	0.000	0.000
224	A	432	PRO	0	0.022	0.016	29.499	0.017	0.017	0.000	0.000	0.000	0.000
225	A	433	LEU	0	0.034	-0.005	30.459	0.079	0.079	0.000	0.000	0.000	0.000
226	A	434	ASP	-1	-0.860	-0.942	34.543	-8.253	-8.253	0.000	0.000	0.000	0.000
227	A	435	GLU	-1	-0.926	-0.964	37.799	-7.876	-7.876	0.000	0.000	0.000	0.000
228	A	436	PHE	0	-0.002	0.001	35.627	0.187	0.187	0.000	0.000	0.000	0.000
229	A	437	LEU	0	-0.017	0.005	36.647	0.034	0.034	0.000	0.000	0.000	0.000
230	A	438	GLN	0	-0.037	0.003	39.891	0.279	0.279	0.000	0.000	0.000	0.000
231	A	439	LYS	1	0.914	0.950	42.913	7.265	7.265	0.000	0.000	0.000	0.000
232	A	440	THR	0	0.035	0.023	40.842	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	441	ASP	-1	-0.829	-0.934	38.987	-7.585	-7.585	0.000	0.000	0.000	0.000
234	A	442	PRO	0	-0.047	-0.028	39.543	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	443	LYS	1	0.868	0.929	39.640	7.164	7.164	0.000	0.000	0.000	0.000
236	A	444	ASP	-1	-0.862	-0.925	33.916	-9.219	-9.219	0.000	0.000	0.000	0.000
237	A	445	PRO	0	0.043	0.026	34.762	0.031	0.031	0.000	0.000	0.000	0.000
238	A	446	ALA	0	-0.025	0.000	33.033	-0.290	-0.290	0.000	0.000	0.000	0.000
239	A	447	ASN	0	0.014	0.007	30.592	0.036	0.036	0.000	0.000	0.000	0.000
240	A	448	TYR	0	-0.044	-0.042	26.429	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	449	ILE	0	0.014	0.009	21.541	0.063	0.063	0.000	0.000	0.000	0.000
242	A	450	LEU	0	-0.028	-0.009	19.904	-0.240	-0.240	0.000	0.000	0.000	0.000
243	A	451	HIS	0	-0.061	-0.034	15.703	-0.552	-0.552	0.000	0.000	0.000	0.000
244	A	452	ALA	0	0.022	-0.011	16.201	-1.228	-1.228	0.000	0.000	0.000	0.000
245	A	453	VAL	0	-0.004	0.008	16.493	1.098	1.098	0.000	0.000	0.000	0.000
246	A	454	LEU	0	-0.013	-0.011	16.236	-1.360	-1.360	0.000	0.000	0.000	0.000
247	A	455	VAL	0	0.007	-0.002	16.276	1.152	1.152	0.000	0.000	0.000	0.000
248	A	456	HIS	0	0.062	0.058	17.450	-0.844	-0.844	0.000	0.000	0.000	0.000
249	A	457	SER	0	-0.002	-0.040	18.461	0.254	0.254	0.000	0.000	0.000	0.000
250	A	458	GLY	0	-0.024	-0.027	20.360	-0.235	-0.235	0.000	0.000	0.000	0.000
251	A	459	ASP	-1	-0.875	-0.927	23.430	-10.599	-10.599	0.000	0.000	0.000	0.000
252	A	460	ASN	0	-0.024	-0.027	25.950	-0.510	-0.510	0.000	0.000	0.000	0.000
253	A	461	HIS	0	-0.004	0.008	27.351	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	462	GLY	0	0.001	-0.017	24.390	0.059	0.059	0.000	0.000	0.000	0.000
255	A	463	GLY	0	-0.040	-0.020	21.771	0.293	0.293	0.000	0.000	0.000	0.000
256	A	464	HIS	0	-0.034	-0.007	12.737	0.976	0.976	0.000	0.000	0.000	0.000
257	A	465	TYR	0	0.000	-0.023	16.188	0.625	0.625	0.000	0.000	0.000	0.000
258	A	466	VAL	0	-0.020	-0.012	11.244	-1.597	-1.597	0.000	0.000	0.000	0.000
259	A	467	VAL	0	0.004	0.024	11.416	1.660	1.660	0.000	0.000	0.000	0.000
260	A	468	TYR	0	0.015	0.010	11.343	-3.034	-3.034	0.000	0.000	0.000	0.000
261	A	469	LEU	0	0.039	0.005	11.499	1.123	1.123	0.000	0.000	0.000	0.000
262	A	470	ASN	0	0.017	0.017	12.201	-1.561	-1.561	0.000	0.000	0.000	0.000
263	A	471	PRO	0	-0.012	0.001	9.903	1.379	1.379	0.000	0.000	0.000	0.000
264	A	472	LYS	1	0.880	0.937	9.967	23.127	23.127	0.000	0.000	0.000	0.000
265	A	473	GLY	0	0.053	0.035	14.497	0.882	0.882	0.000	0.000	0.000	0.000
266	A	474	ASP	-1	-0.867	-0.932	14.616	-17.340	-17.340	0.000	0.000	0.000	0.000
267	A	475	GLY	0	0.039	0.018	16.357	0.731	0.731	0.000	0.000	0.000	0.000
268	A	476	LYS	1	0.777	0.885	12.254	15.902	15.902	0.000	0.000	0.000	0.000
269	A	477	TRP	0	0.058	0.023	12.243	-1.255	-1.255	0.000	0.000	0.000	0.000
270	A	478	CYS	0	-0.069	-0.047	7.202	-1.403	-1.403	0.000	0.000	0.000	0.000
271	A	479	LYS	1	0.998	1.010	8.399	26.788	26.788	0.000	0.000	0.000	0.000
272	A	480	PHE	0	-0.062	-0.040	6.837	-5.889	-5.889	0.000	0.000	0.000	0.000
273	A	481	ASP	-1	-0.874	-0.958	6.997	-23.614	-23.614	0.000	0.000	0.000	0.000
274	A	482	ASP	-1	-0.784	-0.892	7.833	-29.090	-29.090	0.000	0.000	0.000	0.000
275	A	483	ASP	-1	-0.826	-0.878	5.443	-42.351	-42.351	0.000	0.000	0.000	0.000
276	A	484	VAL	0	-0.025	-0.015	3.171	-17.075	-16.024	0.053	-0.439	-0.666	-0.003
277	A	485	VAL	0	-0.028	-0.005	2.035	8.744	9.965	1.485	-0.823	-1.883	0.000
278	A	486	SER	0	-0.017	-0.011	2.693	-10.036	-7.576	0.624	-1.380	-1.704	-0.018
279	A	487	ARG	1	0.955	0.962	5.338	29.655	29.707	-0.001	-0.001	-0.049	0.000
280	A	488	CYS	0	-0.036	0.009	7.836	-0.588	-0.588	0.000	0.000	0.000	0.000
281	A	489	THR	0	-0.049	-0.024	11.378	0.763	0.763	0.000	0.000	0.000	0.000
282	A	490	LYS	1	0.933	0.961	14.949	13.572	13.572	0.000	0.000	0.000	0.000
283	A	491	GLU	-1	-0.868	-0.958	17.419	-14.100	-14.100	0.000	0.000	0.000	0.000
284	A	492	GLU	-1	-0.854	-0.931	14.101	-19.548	-19.548	0.000	0.000	0.000	0.000
285	A	493	ALA	0	-0.048	-0.016	15.070	-0.316	-0.316	0.000	0.000	0.000	0.000
286	A	494	ILE	0	-0.004	0.006	16.765	0.271	0.271	0.000	0.000	0.000	0.000
287	A	495	GLU	-1	-0.884	-0.931	20.553	-12.389	-12.389	0.000	0.000	0.000	0.000
288	A	496	HIS	0	-0.076	-0.033	18.988	0.013	0.013	0.000	0.000	0.000	0.000
289	A	497	ASN	0	-0.065	-0.033	17.062	-0.270	-0.270	0.000	0.000	0.000	0.000
290	A	498	TYR	0	0.023	0.006	21.176	0.485	0.485	0.000	0.000	0.000	0.000
291	A	499	GLY	0	0.009	0.008	24.508	0.273	0.273	0.000	0.000	0.000	0.000
292	A	500	GLY	0	0.108	0.022	25.092	0.357	0.357	0.000	0.000	0.000	0.000
293	A	501	HIS	0	-0.148	-0.063	24.235	0.120	0.120	0.000	0.000	0.000	0.000
294	A	502	ASP	-1	-0.861	-0.931	27.888	-10.279	-10.279	0.000	0.000	0.000	0.000
295	A	503	ASP	-1	-0.864	-0.918	29.288	-10.429	-10.429	0.000	0.000	0.000	0.000
296	A	504	ASP	-1	-0.939	-0.985	28.153	-10.746	-10.746	0.000	0.000	0.000	0.000
297	A	505	LEU	0	-0.073	-0.025	27.738	-0.369	-0.369	0.000	0.000	0.000	0.000
298	A	506	SER	0	0.060	0.025	23.570	-0.207	-0.207	0.000	0.000	0.000	0.000
299	A	507	VAL	0	0.039	-0.003	19.330	0.177	0.177	0.000	0.000	0.000	0.000
300	A	508	ARG	1	0.824	0.887	21.759	11.710	11.710	0.000	0.000	0.000	0.000
301	A	509	HIS	0	-0.013	0.020	22.652	0.097	0.097	0.000	0.000	0.000	0.000
302	A	510	CYS	0	-0.033	-0.009	24.538	0.120	0.120	0.000	0.000	0.000	0.000
303	A	511	THR	0	-0.037	0.010	18.505	-0.683	-0.683	0.000	0.000	0.000	0.000
304	A	512	ASN	0	-0.024	-0.018	21.353	0.066	0.066	0.000	0.000	0.000	0.000
305	A	513	ALA	0	0.005	0.016	20.460	-0.474	-0.474	0.000	0.000	0.000	0.000
306	A	514	TYR	0	-0.084	-0.052	21.068	0.610	0.610	0.000	0.000	0.000	0.000
307	A	515	MET	0	0.012	-0.005	21.025	0.401	0.401	0.000	0.000	0.000	0.000
308	A	516	LEU	0	-0.021	0.009	20.714	-0.773	-0.773	0.000	0.000	0.000	0.000
309	A	517	VAL	0	0.016	0.009	19.569	0.465	0.465	0.000	0.000	0.000	0.000
310	A	518	TYR	0	0.020	0.004	21.077	-0.455	-0.455	0.000	0.000	0.000	0.000
311	A	519	ILE	0	-0.007	-0.007	20.026	0.111	0.111	0.000	0.000	0.000	0.000
312	A	520	ARG	1	0.868	0.959	24.187	9.562	9.562	0.000	0.000	0.000	0.000
313	A	521	GLU	-1	-0.891	-0.965	26.419	-10.375	-10.375	0.000	0.000	0.000	0.000
314	A	522	SER	0	-0.045	-0.025	27.201	-0.226	-0.226	0.000	0.000	0.000	0.000
315	A	523	LYS	1	0.906	0.939	26.892	9.991	9.991	0.000	0.000	0.000	0.000
316	A	524	LEU	0	0.068	0.032	21.157	-0.344	-0.344	0.000	0.000	0.000	0.000
317	A	525	SER	0	-0.031	-0.012	22.080	-0.366	-0.366	0.000	0.000	0.000	0.000
318	A	526	GLU	-1	-0.970	-0.981	22.966	-10.886	-10.886	0.000	0.000	0.000	0.000
319	A	527	VAL	0	0.056	0.037	20.865	-0.284	-0.284	0.000	0.000	0.000	0.000
320	A	528	LEU	0	0.011	0.007	17.372	-0.522	-0.522	0.000	0.000	0.000	0.000
321	A	529	GLN	0	-0.081	-0.037	18.680	-0.233	-0.233	0.000	0.000	0.000	0.000
322	A	530	ALA	0	-0.011	-0.017	16.715	-0.577	-0.577	0.000	0.000	0.000	0.000
323	A	531	VAL	0	0.002	-0.002	15.571	0.571	0.571	0.000	0.000	0.000	0.000
324	A	532	THR	0	-0.030	-0.002	15.114	-0.917	-0.917	0.000	0.000	0.000	0.000
325	A	533	ASP	-1	-0.796	-0.924	14.984	-17.436	-17.436	0.000	0.000	0.000	0.000
326	A	534	HIS	0	-0.053	-0.029	17.631	0.186	0.186	0.000	0.000	0.000	0.000
327	A	535	ASP	-1	-0.837	-0.923	19.483	-12.998	-12.998	0.000	0.000	0.000	0.000
328	A	536	ILE	0	-0.066	-0.028	16.198	-0.077	-0.077	0.000	0.000	0.000	0.000
329	A	537	PRO	0	0.005	0.007	20.728	0.248	0.248	0.000	0.000	0.000	0.000
330	A	538	GLN	0	0.037	0.020	22.538	-0.261	-0.261	0.000	0.000	0.000	0.000
331	A	539	GLN	0	0.040	0.015	23.627	-0.292	-0.292	0.000	0.000	0.000	0.000
332	A	540	LEU	0	0.007	0.016	19.913	-0.187	-0.187	0.000	0.000	0.000	0.000
333	A	541	VAL	0	0.014	0.001	17.883	-0.687	-0.687	0.000	0.000	0.000	0.000
334	A	542	GLU	-1	-0.912	-0.972	20.076	-12.037	-12.037	0.000	0.000	0.000	0.000
335	A	543	ARG	1	0.912	0.979	22.733	12.226	12.226	0.000	0.000	0.000	0.000
336	A	544	LEU	0	-0.012	-0.020	17.760	-0.163	-0.163	0.000	0.000	0.000	0.000
337	A	545	GLN	0	-0.049	-0.017	17.641	-0.716	-0.716	0.000	0.000	0.000	0.000
338	A	546	GLU	-1	-0.839	-0.916	19.797	-12.914	-12.914	0.000	0.000	0.000	0.000
339	A	547	GLU	-1	-0.871	-0.924	20.792	-14.274	-14.274	0.000	0.000	0.000	0.000
340	A	548	LYS	1	0.908	0.937	14.132	20.849	20.849	0.000	0.000	0.000	0.000
341	A	549	ARG	1	0.838	0.910	20.174	13.764	13.764	0.000	0.000	0.000	0.000
342	A	550	ILE	0	-0.065	-0.023	22.902	0.464	0.464	0.000	0.000	0.000	0.000
343	A	551	GLU	-1	-0.920	-0.960	18.979	-16.068	-16.068	0.000	0.000	0.000	0.000
344	A	552	ALA	0	-0.093	-0.034	22.439	-0.232	-0.232	0.000	0.000	0.000	0.000
345	A	553	GLN	0	-0.037	-0.025	23.393	0.569	0.569	0.000	0.000	0.000	0.000
346	A	554	LYS	1	0.971	0.996	20.885	14.951	14.951	0.000	0.000	0.000	0.000
347	A	885	ILE	0	-0.053	-0.040	22.568	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	886	THR	0	-0.068	-0.061	24.593	0.364	0.364	0.000	0.000	0.000	0.000
349	A	887	ASP	-1	-0.848	-0.897	22.554	-13.072	-13.072	0.000	0.000	0.000	0.000
350	A	888	PHE	0	-0.028	-0.008	17.472	-0.652	-0.652	0.000	0.000	0.000	0.000
351	A	889	GLU	-1	-0.882	-0.976	14.030	-21.270	-21.270	0.000	0.000	0.000	0.000
352	A	890	ASN	0	-0.057	0.011	11.406	-0.650	-0.650	0.000	0.000	0.000	0.000
353	A	891	ARG	1	0.877	0.954	12.617	16.438	16.438	0.000	0.000	0.000	0.000
354	A	892	ARG	1	0.971	0.995	10.069	26.518	26.518	0.000	0.000	0.000	0.000
355	A	893	SER	0	0.014	0.005	14.350	0.859	0.859	0.000	0.000	0.000	0.000
356	A	894	PHE	0	-0.039	-0.032	14.119	-0.963	-0.963	0.000	0.000	0.000	0.000
357	A	895	LYS	1	0.957	0.986	17.207	14.073	14.073	0.000	0.000	0.000	0.000
358	A	896	CYS	0	-0.066	-0.024	19.502	-0.624	-0.624	0.000	0.000	0.000	0.000
359	A	897	ILE	0	0.024	0.025	21.468	0.501	0.501	0.000	0.000	0.000	0.000
360	A	898	TRP	0	0.037	0.000	24.159	-0.627	-0.627	0.000	0.000	0.000	0.000
361	A	899	LEU	0	-0.031	-0.026	26.441	0.395	0.395	0.000	0.000	0.000	0.000
362	A	900	ASN	0	0.073	0.049	28.983	-0.067	-0.067	0.000	0.000	0.000	0.000
363	A	901	SER	0	0.065	0.014	31.879	0.047	0.047	0.000	0.000	0.000	0.000
364	A	902	GLN	0	-0.047	-0.024	34.513	0.056	0.056	0.000	0.000	0.000	0.000
365	A	903	PHE	0	0.022	0.014	32.540	0.093	0.093	0.000	0.000	0.000	0.000
366	A	904	ARG	1	0.862	0.921	33.797	8.556	8.556	0.000	0.000	0.000	0.000
367	A	905	GLU	-1	-0.923	-0.970	29.197	-11.177	-11.177	0.000	0.000	0.000	0.000
368	A	906	GLU	-1	-0.942	-0.962	29.340	-9.746	-9.746	0.000	0.000	0.000	0.000
369	A	907	GLU	-1	-0.958	-0.978	25.854	-12.707	-12.707	0.000	0.000	0.000	0.000
370	A	908	ILE	0	0.028	0.021	23.449	0.276	0.276	0.000	0.000	0.000	0.000
371	A	909	THR	0	-0.089	-0.063	20.622	-0.534	-0.534	0.000	0.000	0.000	0.000
372	A	910	LEU	0	0.017	0.027	19.080	0.383	0.383	0.000	0.000	0.000	0.000
373	A	911	TYR	0	0.021	0.005	17.704	-0.702	-0.702	0.000	0.000	0.000	0.000
374	A	912	PRO	0	0.018	0.006	14.201	0.319	0.319	0.000	0.000	0.000	0.000
375	A	913	ASP	-1	-0.822	-0.937	11.338	-27.757	-27.757	0.000	0.000	0.000	0.000
376	A	914	LYS	1	0.843	0.920	6.612	36.625	36.625	0.000	0.000	0.000	0.000
377	A	915	HIS	0	-0.091	-0.074	5.736	-2.640	-2.640	0.000	0.000	0.000	0.000
378	A	916	GLY	0	0.035	0.025	7.976	-0.121	-0.121	0.000	0.000	0.000	0.000
379	A	917	CYS	0	-0.136	-0.076	9.662	-2.269	-2.269	0.000	0.000	0.000	0.000
380	A	918	VAL	0	0.056	0.014	11.582	1.615	1.615	0.000	0.000	0.000	0.000
381	A	919	ARG	1	0.962	0.988	14.401	20.017	20.017	0.000	0.000	0.000	0.000
382	A	920	ASP	-1	-0.830	-0.899	13.672	-20.903	-20.903	0.000	0.000	0.000	0.000
383	A	921	LEU	0	-0.024	0.000	15.482	0.922	0.922	0.000	0.000	0.000	0.000
384	A	922	LEU	0	-0.009	-0.015	17.237	0.971	0.971	0.000	0.000	0.000	0.000
385	A	923	GLU	-1	-0.945	-0.987	19.833	-13.102	-13.102	0.000	0.000	0.000	0.000
386	A	924	GLU	-1	-0.959	-0.995	18.855	-14.361	-14.361	0.000	0.000	0.000	0.000
387	A	925	CYS	0	-0.011	0.011	21.103	0.615	0.615	0.000	0.000	0.000	0.000
388	A	926	LYS	1	0.944	0.992	23.258	12.332	12.332	0.000	0.000	0.000	0.000
389	A	927	LYS	1	0.887	0.930	25.210	12.527	12.527	0.000	0.000	0.000	0.000
390	A	928	ALA	0	0.008	0.010	25.166	0.135	0.135	0.000	0.000	0.000	0.000
391	A	929	VAL	0	-0.023	-0.006	27.124	0.190	0.190	0.000	0.000	0.000	0.000
392	A	930	GLU	-1	-0.951	-0.970	29.565	-8.826	-8.826	0.000	0.000	0.000	0.000
393	A	931	LEU	0	-0.062	-0.044	29.797	-0.245	-0.245	0.000	0.000	0.000	0.000
394	A	932	GLY	0	0.036	0.036	32.226	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	933	GLU	-1	-0.973	-0.980	35.332	-7.838	-7.838	0.000	0.000	0.000	0.000
396	A	934	LYS	1	0.892	0.918	36.584	8.136	8.136	0.000	0.000	0.000	0.000
397	A	935	ALA	0	-0.003	0.011	33.311	0.152	0.152	0.000	0.000	0.000	0.000
398	A	936	SER	0	-0.007	-0.040	29.668	0.110	0.110	0.000	0.000	0.000	0.000
399	A	937	GLY	0	-0.043	-0.009	29.618	-0.123	-0.123	0.000	0.000	0.000	0.000
400	A	938	LYS	1	0.937	0.963	24.779	11.295	11.295	0.000	0.000	0.000	0.000
401	A	939	LEU	0	0.030	0.017	23.281	0.313	0.313	0.000	0.000	0.000	0.000
402	A	940	ARG	1	0.898	0.956	20.977	11.560	11.560	0.000	0.000	0.000	0.000
403	A	941	LEU	0	0.041	0.022	15.854	0.303	0.303	0.000	0.000	0.000	0.000
404	A	942	LEU	0	-0.047	-0.023	18.978	-0.252	-0.252	0.000	0.000	0.000	0.000
405	A	943	GLU	-1	-0.841	-0.922	15.206	-19.781	-19.781	0.000	0.000	0.000	0.000
406	A	944	ILE	0	-0.029	-0.017	19.034	0.665	0.665	0.000	0.000	0.000	0.000
407	A	945	VAL	0	0.029	0.011	20.672	-0.361	-0.361	0.000	0.000	0.000	0.000
408	A	946	SER	0	-0.011	-0.018	22.639	0.304	0.304	0.000	0.000	0.000	0.000
409	A	947	TYR	0	-0.008	0.003	26.128	0.404	0.404	0.000	0.000	0.000	0.000
410	A	948	LYS	1	0.963	0.988	25.859	11.693	11.693	0.000	0.000	0.000	0.000
411	A	949	ILE	0	0.028	0.016	22.658	-0.470	-0.470	0.000	0.000	0.000	0.000
412	A	950	ILE	0	-0.074	-0.036	18.414	0.534	0.534	0.000	0.000	0.000	0.000
413	A	951	GLY	0	0.020	0.009	18.614	-0.572	-0.572	0.000	0.000	0.000	0.000
414	A	952	VAL	0	-0.025	-0.018	18.893	0.022	0.022	0.000	0.000	0.000	0.000
415	A	953	HIS	0	0.029	0.024	13.580	-0.624	-0.624	0.000	0.000	0.000	0.000
416	A	954	GLN	0	0.003	-0.008	13.353	1.296	1.296	0.000	0.000	0.000	0.000
417	A	955	GLU	-1	-0.887	-0.967	13.948	-16.698	-16.698	0.000	0.000	0.000	0.000
418	A	956	ASP	-1	-0.927	-0.973	11.008	-21.287	-21.287	0.000	0.000	0.000	0.000
419	A	957	GLU	-1	-0.974	-0.976	8.206	-32.800	-32.800	0.000	0.000	0.000	0.000
420	A	958	LEU	0	0.021	0.002	5.002	1.462	1.462	0.000	0.000	0.000	0.000
421	A	959	LEU	0	-0.001	-0.008	8.509	0.177	0.177	0.000	0.000	0.000	0.000
422	A	960	GLU	-1	-0.913	-0.960	2.283	-126.000	-120.702	7.541	-6.467	-6.372	-0.093
423	A	961	CYS	0	-0.107	-0.045	4.448	-4.302	-4.025	0.006	-0.056	-0.227	0.000
424	A	962	LEU	0	0.043	0.045	6.685	4.101	4.101	0.000	0.000	0.000	0.000
425	A	963	SER	0	-0.035	-0.024	9.784	-1.091	-1.091	0.000	0.000	0.000	0.000
426	A	964	PRO	0	0.022	0.002	10.051	1.546	1.546	0.000	0.000	0.000	0.000
427	A	965	ALA	0	-0.040	-0.010	12.958	1.320	1.320	0.000	0.000	0.000	0.000
428	A	966	THR	0	0.070	0.012	15.802	0.100	0.100	0.000	0.000	0.000	0.000
429	A	967	SER	0	-0.080	-0.031	19.321	0.280	0.280	0.000	0.000	0.000	0.000
430	A	968	ARG	1	0.878	0.950	15.630	18.407	18.407	0.000	0.000	0.000	0.000
431	A	969	THR	0	0.030	0.016	18.751	0.190	0.190	0.000	0.000	0.000	0.000
432	A	970	PHE	0	0.007	0.004	13.959	0.321	0.321	0.000	0.000	0.000	0.000
433	A	971	ARG	1	0.831	0.909	19.542	12.239	12.239	0.000	0.000	0.000	0.000
434	A	972	ILE	0	0.028	0.018	19.945	-0.349	-0.349	0.000	0.000	0.000	0.000
435	A	973	GLU	-1	-0.822	-0.914	23.100	-10.970	-10.970	0.000	0.000	0.000	0.000
436	A	974	GLU	-1	-0.809	-0.910	25.416	-10.916	-10.916	0.000	0.000	0.000	0.000
437	A	975	ILE	0	-0.061	-0.014	23.813	0.223	0.223	0.000	0.000	0.000	0.000
438	A	976	PRO	0	0.035	0.046	27.907	0.253	0.253	0.000	0.000	0.000	0.000
439	A	977	LEU	0	0.065	0.007	30.906	-0.102	-0.102	0.000	0.000	0.000	0.000
440	A	978	ASP	-1	-0.879	-0.939	32.954	-9.219	-9.219	0.000	0.000	0.000	0.000
441	A	979	GLN	0	-0.012	-0.026	28.389	-0.418	-0.418	0.000	0.000	0.000	0.000
442	A	980	VAL	0	-0.047	-0.006	27.799	-0.417	-0.417	0.000	0.000	0.000	0.000
443	A	981	ASP	-1	-0.945	-0.967	27.438	-10.730	-10.730	0.000	0.000	0.000	0.000
444	A	982	ILE	0	-0.055	-0.016	27.995	0.268	0.268	0.000	0.000	0.000	0.000
445	A	983	ASP	-1	-0.841	-0.934	29.983	-8.851	-8.851	0.000	0.000	0.000	0.000
446	A	984	LYS	1	0.868	0.922	25.823	10.688	10.688	0.000	0.000	0.000	0.000
447	A	985	GLU	-1	-0.959	-0.957	30.154	-8.158	-8.158	0.000	0.000	0.000	0.000
448	A	986	ASN	0	-0.025	-0.024	32.812	-0.061	-0.061	0.000	0.000	0.000	0.000
449	A	987	GLU	-1	-0.850	-0.939	32.580	-8.606	-8.606	0.000	0.000	0.000	0.000
450	A	988	MET	0	-0.013	0.001	28.192	-0.221	-0.221	0.000	0.000	0.000	0.000
451	A	989	LEU	0	-0.042	-0.014	25.973	0.231	0.231	0.000	0.000	0.000	0.000
452	A	990	VAL	0	0.000	0.011	27.028	-0.361	-0.361	0.000	0.000	0.000	0.000
453	A	991	THR	0	-0.012	-0.014	24.890	0.144	0.144	0.000	0.000	0.000	0.000
454	A	992	VAL	0	0.021	0.018	28.154	0.287	0.287	0.000	0.000	0.000	0.000
455	A	993	ALA	0	0.006	-0.002	29.751	-0.295	-0.295	0.000	0.000	0.000	0.000
456	A	994	HIS	0	0.080	0.060	31.832	0.516	0.516	0.000	0.000	0.000	0.000
457	A	995	PHE	0	0.003	0.004	33.743	-0.282	-0.282	0.000	0.000	0.000	0.000
458	A	996	HIS	1	0.827	0.915	35.979	7.921	7.921	0.000	0.000	0.000	0.000
459	A	997	LYS	1	0.757	0.872	39.269	7.505	7.505	0.000	0.000	0.000	0.000
460	A	998	GLU	-1	-0.805	-0.865	35.896	-8.485	-8.485	0.000	0.000	0.000	0.000
461	A	999	VAL	0	0.046	0.006	32.809	-0.073	-0.073	0.000	0.000	0.000	0.000
462	A	1000	PHE	0	-0.040	-0.038	30.693	-0.334	-0.334	0.000	0.000	0.000	0.000
463	A	1001	GLY	0	-0.033	0.004	32.356	-0.186	-0.186	0.000	0.000	0.000	0.000
464	A	1002	THR	0	-0.019	-0.036	29.653	0.296	0.296	0.000	0.000	0.000	0.000
465	A	1003	PHE	0	-0.074	-0.047	32.519	0.012	0.012	0.000	0.000	0.000	0.000
466	A	1004	GLY	0	-0.023	-0.009	32.869	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	1005	ILE	0	0.036	0.023	29.876	-0.265	-0.265	0.000	0.000	0.000	0.000
468	A	1006	PRO	0	-0.034	-0.005	27.119	0.265	0.265	0.000	0.000	0.000	0.000
469	A	1007	PHE	0	0.021	0.004	28.825	-0.145	-0.145	0.000	0.000	0.000	0.000
470	A	1008	LEU	0	0.015	0.011	24.226	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	1009	LEU	0	0.002	0.005	28.761	0.233	0.233	0.000	0.000	0.000	0.000
472	A	1010	ARG	1	0.871	0.949	31.170	8.383	8.383	0.000	0.000	0.000	0.000
473	A	1011	ILE	0	-0.067	-0.033	32.502	0.314	0.314	0.000	0.000	0.000	0.000
474	A	1012	HIS	0	0.069	0.025	34.213	-0.253	-0.253	0.000	0.000	0.000	0.000
475	A	1013	GLN	0	0.104	0.057	35.961	-0.012	-0.012	0.000	0.000	0.000	0.000
476	A	1014	GLY	0	-0.053	-0.014	38.006	0.149	0.149	0.000	0.000	0.000	0.000
477	A	1015	GLU	-1	-0.871	-0.911	39.243	-7.613	-7.613	0.000	0.000	0.000	0.000
478	A	1016	HIS	0	0.056	0.017	41.965	0.022	0.022	0.000	0.000	0.000	0.000
479	A	1017	PHE	0	0.046	0.031	39.055	-0.075	-0.075	0.000	0.000	0.000	0.000
480	A	1018	ARG	1	0.954	0.976	42.868	6.575	6.575	0.000	0.000	0.000	0.000
481	A	1019	GLU	-1	-0.899	-0.958	42.535	-6.747	-6.747	0.000	0.000	0.000	0.000
482	A	1020	VAL	0	-0.015	0.004	37.677	-0.146	-0.146	0.000	0.000	0.000	0.000
483	A	1021	MET	0	-0.003	0.005	39.849	-0.121	-0.121	0.000	0.000	0.000	0.000
484	A	1022	LYS	1	0.914	0.964	42.065	6.741	6.741	0.000	0.000	0.000	0.000
485	A	1023	ARG	1	0.811	0.890	36.267	8.139	8.139	0.000	0.000	0.000	0.000
486	A	1024	ILE	0	0.006	0.000	36.837	-0.114	-0.114	0.000	0.000	0.000	0.000
487	A	1025	GLN	0	0.015	-0.006	38.811	0.002	0.002	0.000	0.000	0.000	0.000
488	A	1026	SER	0	-0.066	-0.035	41.021	0.044	0.044	0.000	0.000	0.000	0.000
489	A	1027	LEU	0	-0.019	0.006	33.650	-0.083	-0.083	0.000	0.000	0.000	0.000
490	A	1028	LEU	0	-0.090	-0.037	36.877	-0.166	-0.166	0.000	0.000	0.000	0.000
491	A	1029	ASP	-1	-0.919	-0.946	39.286	-7.408	-7.408	0.000	0.000	0.000	0.000
492	A	1030	ILE	0	-0.047	-0.011	41.517	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	1031	GLN	0	-0.061	-0.040	44.165	0.160	0.160	0.000	0.000	0.000	0.000
494	A	1032	GLU	-1	-0.854	-0.958	47.287	-6.460	-6.460	0.000	0.000	0.000	0.000
495	A	1033	LYS	1	0.921	0.974	49.346	6.251	6.251	0.000	0.000	0.000	0.000
496	A	1034	GLU	-1	-0.988	-1.020	45.304	-7.082	-7.082	0.000	0.000	0.000	0.000
497	A	1035	PHE	0	0.049	0.030	42.320	-0.134	-0.134	0.000	0.000	0.000	0.000
498	A	1036	GLU	-1	-0.880	-0.935	45.794	-6.221	-6.221	0.000	0.000	0.000	0.000
499	A	1037	LYS	1	0.826	0.925	46.466	6.594	6.594	0.000	0.000	0.000	0.000
500	A	1038	PHE	0	-0.081	-0.040	40.218	-0.115	-0.115	0.000	0.000	0.000	0.000
501	A	1039	LYS	1	0.974	1.009	42.308	7.194	7.194	0.000	0.000	0.000	0.000
502	A	1040	PHE	0	0.062	0.027	38.960	-0.273	-0.273	0.000	0.000	0.000	0.000
503	A	1041	ALA	0	-0.013	-0.012	37.615	0.181	0.181	0.000	0.000	0.000	0.000
504	A	1042	ILE	0	0.104	0.066	33.721	-0.245	-0.245	0.000	0.000	0.000	0.000
505	A	1043	VAL	0	-0.024	-0.018	31.343	0.174	0.174	0.000	0.000	0.000	0.000
506	A	1044	MET	0	0.021	0.001	30.189	-0.344	-0.344	0.000	0.000	0.000	0.000
507	A	1045	MET	0	-0.009	-0.005	27.466	0.053	0.053	0.000	0.000	0.000	0.000
508	A	1046	GLY	0	-0.006	-0.004	30.170	0.133	0.133	0.000	0.000	0.000	0.000
509	A	1047	ARG	1	0.927	0.971	32.816	8.616	8.616	0.000	0.000	0.000	0.000
510	A	1048	HIS	0	0.006	0.002	34.531	-0.193	-0.193	0.000	0.000	0.000	0.000
511	A	1049	GLN	0	-0.017	-0.006	36.899	0.088	0.088	0.000	0.000	0.000	0.000
512	A	1050	TYR	0	-0.053	-0.033	39.060	-0.117	-0.117	0.000	0.000	0.000	0.000
513	A	1051	ILE	0	0.030	0.025	39.001	0.027	0.027	0.000	0.000	0.000	0.000
514	A	1052	ASN	0	-0.011	-0.002	42.241	0.134	0.134	0.000	0.000	0.000	0.000
515	A	1053	GLU	-1	-0.938	-0.981	44.583	-6.918	-6.918	0.000	0.000	0.000	0.000
516	A	1054	ASP	-1	-0.927	-0.974	45.988	-6.275	-6.275	0.000	0.000	0.000	0.000
517	A	1055	GLU	-1	-0.904	-0.951	46.539	-6.417	-6.417	0.000	0.000	0.000	0.000
518	A	1056	TYR	0	-0.124	-0.069	44.998	-0.045	-0.045	0.000	0.000	0.000	0.000
519	A	1057	GLU	-1	-0.861	-0.941	42.937	-6.862	-6.862	0.000	0.000	0.000	0.000
520	A	1058	VAL	0	-0.035	0.001	37.516	-0.189	-0.189	0.000	0.000	0.000	0.000
521	A	1059	ASN	0	0.011	-0.020	37.410	0.018	0.018	0.000	0.000	0.000	0.000
522	A	1060	LEU	0	0.025	-0.004	31.966	-0.102	-0.102	0.000	0.000	0.000	0.000
523	A	1061	LYS	1	0.912	0.971	32.550	8.451	8.451	0.000	0.000	0.000	0.000
524	A	1062	ASP	-1	-0.902	-0.942	33.703	-8.119	-8.119	0.000	0.000	0.000	0.000
525	A	1063	PHE	0	-0.109	-0.068	30.657	-0.121	-0.121	0.000	0.000	0.000	0.000
526	A	1064	GLU	-1	-0.884	-0.944	28.562	-9.830	-9.830	0.000	0.000	0.000	0.000
527	A	1065	PRO	0	-0.055	-0.035	24.815	0.135	0.135	0.000	0.000	0.000	0.000
528	A	1066	GLN	0	-0.012	0.003	27.525	0.095	0.095	0.000	0.000	0.000	0.000
529	A	1067	PRO	0	-0.012	-0.029	26.833	-0.358	-0.358	0.000	0.000	0.000	0.000
530	A	1068	GLY	0	0.073	0.045	24.452	0.117	0.117	0.000	0.000	0.000	0.000
531	A	1069	ASN	0	-0.112	-0.047	22.517	-0.237	-0.237	0.000	0.000	0.000	0.000
532	A	1070	MET	0	0.073	0.013	19.780	0.366	0.366	0.000	0.000	0.000	0.000
533	A	1071	SER	0	-0.035	-0.009	16.908	-0.550	-0.550	0.000	0.000	0.000	0.000
534	A	1072	HIS	0	-0.009	-0.002	18.708	-0.532	-0.532	0.000	0.000	0.000	0.000
535	A	1073	PRO	0	-0.023	-0.019	22.192	0.002	0.002	0.000	0.000	0.000	0.000
536	A	1074	ARG	1	1.016	1.009	19.310	13.748	13.748	0.000	0.000	0.000	0.000
537	A	1075	PRO	0	0.000	-0.001	25.045	-0.030	-0.030	0.000	0.000	0.000	0.000
538	A	1076	TRP	0	-0.056	-0.004	28.114	-0.196	-0.196	0.000	0.000	0.000	0.000
539	A	1077	LEU	0	0.041	0.031	29.985	0.282	0.282	0.000	0.000	0.000	0.000
540	A	1078	GLY	0	-0.019	-0.013	32.844	-0.238	-0.238	0.000	0.000	0.000	0.000
541	A	1079	LEU	0	0.012	-0.005	34.913	0.281	0.281	0.000	0.000	0.000	0.000
542	A	1080	ASP	-1	-0.819	-0.911	37.620	-7.768	-7.768	0.000	0.000	0.000	0.000
543	A	1081	HIS	1	0.912	0.945	38.168	8.258	8.258	0.000	0.000	0.000	0.000
544	A	1082	PHE	0	0.004	-0.020	41.047	-0.164	-0.164	0.000	0.000	0.000	0.000
545	A	1083	ASN	0	0.040	0.033	36.673	0.031	0.031	0.000	0.000	0.000	0.000
546	A	1084	LYS	1	0.979	1.001	39.921	8.005	8.005	0.000	0.000	0.000	0.000
547	A	1085	ALA	0	0.003	-0.009	37.615	-0.193	-0.193	0.000	0.000	0.000	0.000
548	A	1086	PRO	0	0.041	0.029	35.282	0.272	0.272	0.000	0.000	0.000	0.000
549	A	1087	LYS	1	0.934	0.960	37.951	7.748	7.748	0.000	0.000	0.000	0.000
550	A	1088	ARG	1	0.974	0.996	36.910	8.281	8.281	0.000	0.000	0.000	0.000
551	A	1089	SER	0	0.028	0.005	39.584	0.107	0.107	0.000	0.000	0.000	0.000
552	A	1090	ARG	1	0.958	0.982	42.117	6.647	6.647	0.000	0.000	0.000	0.000
553	A	1091	TYR	0	-0.009	0.005	37.548	0.022	0.022	0.000	0.000	0.000	0.000
554	A	1092	THR	0	0.008	-0.029	44.159	0.149	0.149	0.000	0.000	0.000	0.000
555	A	1093	TYR	0	0.022	0.023	45.881	-0.120	-0.120	0.000	0.000	0.000	0.000
556	A	1094	LEU	0	-0.012	0.010	48.527	0.008	0.008	0.000	0.000	0.000	0.000
557	A	1095	GLU	-1	-0.865	-0.942	44.559	-7.288	-7.288	0.000	0.000	0.000	0.000
558	A	1096	LYS	1	0.917	0.941	44.991	7.058	7.058	0.000	0.000	0.000	0.000
559	A	1097	ALA	0	-0.046	-0.006	50.135	0.124	0.124	0.000	0.000	0.000	0.000
560	A	1098	ILE	0	0.054	0.014	50.512	-0.088	-0.088	0.000	0.000	0.000	0.000
561	A	1099	LYS	1	0.926	0.960	52.888	5.582	5.582	0.000	0.000	0.000	0.000
562	A	1100	ILE	0	0.044	0.030	54.995	-0.029	-0.029	0.000	0.000	0.000	0.000
563	A	1101	HIS	0	-0.017	-0.010	58.282	0.083	0.083	0.000	0.000	0.000	0.000
564	A	1102	ASN	0	0.032	0.034	61.685	0.070	0.070	0.000	0.000	0.000	0.000

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