FMO DATABASE

FMODB ID: JQV79

Calculation Name: 3CLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LF82

Base Structure: X-ray

Registration Date: 2023-09-23

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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10567241.555335
FMO2-HF: Nuclear repulsion	10369310.642498
FMO2-HF: Total energy	-197930.912837
FMO2-MP2: Total energy	-198508.386912

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:28:LYS)

Summations of interaction energy for fragment #1(A:28: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.
-13.718	-2.691	4.78	-6.13	-9.678	-0.055

Interaction energy analysis for fragmet #1(A:28:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.941 / q_NPA : 0.967

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	30	VAL	0	-0.013	-0.005	3.089	-8.529	-6.035	0.110	-1.117	-1.486	-0.004
4	A	31	PHE	0	0.025	0.002	5.098	4.719	4.816	-0.001	-0.005	-0.091	0.000
5	A	32	ILE	0	0.004	0.001	8.480	-1.934	-1.934	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.041	-0.027	11.309	1.440	1.440	0.000	0.000	0.000	0.000
7	A	34	ASP	-1	-0.830	-0.906	14.416	-16.130	-16.130	0.000	0.000	0.000	0.000
8	A	35	LYS	1	0.889	0.930	17.606	17.169	17.169	0.000	0.000	0.000	0.000
9	A	36	GLN	0	0.031	0.027	20.587	0.680	0.680	0.000	0.000	0.000	0.000
10	A	37	THR	0	-0.087	-0.045	20.730	0.829	0.829	0.000	0.000	0.000	0.000
11	A	38	VAL	0	-0.037	-0.022	21.905	-0.519	-0.519	0.000	0.000	0.000	0.000
12	A	39	TYR	0	-0.027	-0.023	20.380	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	40	GLN	0	0.047	0.025	24.852	0.016	0.016	0.000	0.000	0.000	0.000
14	A	41	GLU	-1	-0.909	-0.965	26.889	-9.903	-9.903	0.000	0.000	0.000	0.000
15	A	42	ILE	0	-0.043	-0.004	25.134	0.102	0.102	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.746	-0.843	28.991	-9.032	-9.032	0.000	0.000	0.000	0.000
17	A	44	ASN	0	-0.019	-0.028	31.403	0.083	0.083	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.045	0.024	25.051	-0.270	-0.270	0.000	0.000	0.000	0.000
19	A	46	SER	0	0.009	0.005	30.644	0.265	0.265	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.007	0.005	32.953	-0.208	-0.208	0.000	0.000	0.000	0.000
21	A	48	SER	0	0.011	0.017	35.532	0.187	0.187	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.746	-0.868	39.144	-7.012	-7.012	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.019	0.013	42.050	0.159	0.159	0.000	0.000	0.000	0.000
24	A	51	TRP	0	0.010	0.019	42.947	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.899	0.927	39.852	7.425	7.425	0.000	0.000	0.000	0.000
26	A	53	CYS	0	-0.021	0.010	42.081	0.021	0.021	0.000	0.000	0.000	0.000
27	A	54	ALA	0	0.031	0.026	44.797	0.060	0.060	0.000	0.000	0.000	0.000
28	A	55	PHE	0	-0.023	-0.011	47.890	0.104	0.104	0.000	0.000	0.000	0.000
29	A	56	ILE	0	0.023	0.010	42.385	0.047	0.047	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.015	0.001	46.437	0.011	0.011	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.900	0.948	47.424	5.680	5.680	0.000	0.000	0.000	0.000
32	A	59	ASN	0	-0.066	-0.038	50.118	0.159	0.159	0.000	0.000	0.000	0.000
33	A	60	TRP	0	-0.034	0.008	42.541	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	61	PRO	0	0.019	0.006	46.936	0.033	0.033	0.000	0.000	0.000	0.000
35	A	62	GLN	0	-0.019	-0.011	46.400	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.882	-0.956	43.888	-7.072	-7.072	0.000	0.000	0.000	0.000
37	A	64	LYS	1	0.799	0.904	42.130	6.615	6.615	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.905	0.960	41.497	6.231	6.231	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.864	-0.937	41.684	-7.192	-7.192	0.000	0.000	0.000	0.000
40	A	67	LYS	1	0.980	1.003	34.937	8.347	8.347	0.000	0.000	0.000	0.000
41	A	68	ILE	0	-0.021	-0.016	37.050	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.038	0.011	36.891	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.873	-0.924	35.497	-8.348	-8.348	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.060	-0.029	31.865	-0.293	-0.293	0.000	0.000	0.000	0.000
45	A	72	LEU	0	-0.035	-0.002	32.135	-0.335	-0.335	0.000	0.000	0.000	0.000
46	A	73	PHE	0	0.027	0.008	33.287	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.954	1.006	34.291	8.383	8.383	0.000	0.000	0.000	0.000
48	A	75	ARG	1	0.875	0.932	24.973	11.336	11.336	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.912	-0.954	30.847	-9.109	-9.109	0.000	0.000	0.000	0.000
50	A	77	PHE	0	-0.040	-0.033	24.045	-0.318	-0.318	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.775	-0.886	28.422	-10.596	-10.596	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.900	-0.957	29.616	-9.501	-9.501	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.866	0.928	26.323	10.067	10.067	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.020	0.018	24.950	-0.535	-0.535	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.090	-0.062	23.997	-1.120	-1.120	0.000	0.000	0.000	0.000
56	A	83	PRO	0	0.003	0.010	23.341	0.444	0.444	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.018	-0.012	26.478	0.013	0.013	0.000	0.000	0.000	0.000
58	A	85	GLY	0	0.024	0.006	28.681	0.291	0.291	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.081	-0.004	27.918	-0.300	-0.300	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.027	0.046	28.609	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.022	0.009	30.541	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.020	-0.021	30.885	0.161	0.161	0.000	0.000	0.000	0.000
63	A	90	ASN	0	0.012	-0.006	33.631	0.228	0.228	0.000	0.000	0.000	0.000
64	A	91	TRP	0	-0.009	-0.004	35.928	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.842	0.915	37.537	7.961	7.961	0.000	0.000	0.000	0.000
66	A	93	VAL	0	0.009	-0.005	40.567	0.003	0.003	0.000	0.000	0.000	0.000
67	A	94	ASN	0	-0.001	0.001	44.203	0.050	0.050	0.000	0.000	0.000	0.000
68	A	95	ILE	0	-0.003	0.002	46.382	0.115	0.115	0.000	0.000	0.000	0.000
69	A	96	GLY	0	0.021	-0.015	49.769	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.001	0.009	52.167	0.072	0.072	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.016	0.003	54.562	0.123	0.123	0.000	0.000	0.000	0.000
72	A	99	SER	0	0.016	-0.020	53.622	0.095	0.095	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.060	-0.035	55.655	0.064	0.064	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.777	-0.889	57.371	-5.287	-5.287	0.000	0.000	0.000	0.000
75	A	102	ASN	0	-0.070	-0.036	59.743	0.171	0.171	0.000	0.000	0.000	0.000
76	A	103	ARG	1	0.887	0.925	58.893	5.148	5.148	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.982	-0.981	60.313	-4.688	-4.688	0.000	0.000	0.000	0.000
78	A	105	ALA	0	-0.012	0.016	61.773	0.071	0.071	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.916	0.945	60.571	4.780	4.780	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.680	-0.802	56.668	-5.496	-5.496	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.005	0.011	51.727	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.847	-0.926	52.628	-5.707	-5.707	0.000	0.000	0.000	0.000
83	A	110	ASN	0	-0.078	-0.042	49.974	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.048	-0.050	52.769	0.018	0.018	0.000	0.000	0.000	0.000
85	A	112	TRP	0	-0.026	-0.008	46.764	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.009	-0.020	46.624	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.841	0.941	49.442	5.504	5.504	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.064	-0.052	50.133	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.881	-0.942	52.886	-5.502	-5.502	0.000	0.000	0.000	0.000
90	A	117	CYS	0	-0.037	0.002	54.566	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	118	PHE	0	0.010	-0.007	52.189	0.084	0.084	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.031	0.014	57.597	0.083	0.083	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.004	-0.033	60.303	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	121	PRO	0	0.021	0.007	63.282	0.018	0.018	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.872	-0.910	65.606	-4.675	-4.675	0.000	0.000	0.000	0.000
96	A	123	GLY	0	-0.026	-0.022	64.844	0.043	0.043	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.887	0.948	65.147	4.592	4.592	0.000	0.000	0.000	0.000
98	A	125	TYR	0	0.046	-0.003	57.916	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.834	-0.913	60.502	-5.132	-5.132	0.000	0.000	0.000	0.000
100	A	127	PHE	0	0.002	-0.018	55.262	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.085	-0.041	56.126	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.883	0.952	56.339	5.186	5.186	0.000	0.000	0.000	0.000
103	A	130	GLN	0	-0.001	-0.024	49.967	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	131	ALA	0	0.032	0.016	51.069	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.019	-0.007	49.492	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	133	GLN	0	-0.034	-0.057	46.247	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	134	GLN	0	-0.028	-0.021	46.526	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	135	TRP	0	-0.032	-0.003	43.311	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	136	PHE	0	0.035	-0.008	40.587	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	137	MET	0	-0.037	0.008	42.940	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	138	LYS	1	0.853	0.929	44.011	6.698	6.698	0.000	0.000	0.000	0.000
112	A	139	ALA	0	-0.015	-0.022	42.316	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.034	0.022	39.637	-0.171	-0.171	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.869	0.941	39.968	6.546	6.546	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.892	-0.935	41.790	-7.074	-7.074	0.000	0.000	0.000	0.000
116	A	143	ARG	1	0.733	0.856	37.282	7.687	7.687	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.012	0.000	37.106	-0.266	-0.266	0.000	0.000	0.000	0.000
118	A	145	MET	0	-0.089	-0.006	35.769	-0.198	-0.198	0.000	0.000	0.000	0.000
119	A	146	ASN	0	-0.002	-0.023	38.104	0.216	0.216	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.014	-0.001	36.431	0.223	0.223	0.000	0.000	0.000	0.000
121	A	148	PHE	0	0.009	0.004	39.436	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	149	LEU	0	0.014	0.021	39.609	0.024	0.024	0.000	0.000	0.000	0.000
123	A	150	PHE	0	-0.013	-0.002	42.375	0.006	0.006	0.000	0.000	0.000	0.000
124	A	151	PHE	0	-0.009	-0.020	42.549	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	152	THR	0	0.030	0.035	45.705	0.077	0.077	0.000	0.000	0.000	0.000
126	A	153	ASN	0	-0.024	-0.017	45.451	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.027	-0.031	48.402	0.069	0.069	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.001	0.027	52.074	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	156	PRO	0	0.084	0.024	54.906	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	TYR	0	0.061	0.041	57.437	0.065	0.065	0.000	0.000	0.000	0.000
131	A	158	PHE	0	-0.012	0.006	59.266	0.052	0.052	0.000	0.000	0.000	0.000
132	A	159	MET	0	-0.060	-0.006	59.198	0.051	0.051	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.041	-0.033	57.159	0.003	0.003	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.749	0.825	57.319	5.362	5.362	0.000	0.000	0.000	0.000
135	A	162	SER	0	-0.053	-0.029	58.625	0.076	0.076	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.018	0.001	61.382	0.050	0.050	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.003	-0.017	58.422	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	165	THR	0	-0.053	-0.048	53.820	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	166	VAL	0	-0.005	0.002	53.802	-0.120	-0.120	0.000	0.000	0.000	0.000
140	A	167	SER	0	0.009	0.017	53.622	0.111	0.111	0.000	0.000	0.000	0.000
141	A	168	THR	0	0.011	-0.024	56.181	0.005	0.005	0.000	0.000	0.000	0.000
142	A	169	ASP	-1	-0.806	-0.861	56.791	-5.226	-5.226	0.000	0.000	0.000	0.000
143	A	170	GLN	0	0.006	-0.010	49.278	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.926	-0.951	54.468	-5.276	-5.276	0.000	0.000	0.000	0.000
145	A	172	CYS	0	-0.067	-0.047	54.485	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.011	0.021	52.596	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	174	ASN	0	0.029	0.011	54.462	0.206	0.206	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.054	-0.035	55.711	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	176	GLN	0	0.017	0.020	58.141	0.040	0.040	0.000	0.000	0.000	0.000
150	A	177	ASN	0	0.029	-0.013	60.761	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.914	-0.959	62.072	-4.877	-4.877	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.938	0.989	60.552	4.882	4.882	0.000	0.000	0.000	0.000
153	A	180	PHE	0	0.005	-0.008	54.923	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	181	ASP	-1	-0.795	-0.894	57.310	-5.187	-5.187	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.910	-0.961	59.068	-5.080	-5.080	0.000	0.000	0.000	0.000
156	A	183	PHE	0	0.021	-0.012	51.858	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.015	0.012	54.334	-0.088	-0.088	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.909	0.941	55.062	5.058	5.058	0.000	0.000	0.000	0.000
159	A	186	PHE	0	-0.030	0.000	53.828	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.009	-0.012	50.472	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	188	VAL	0	0.006	0.004	52.234	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.951	0.990	53.743	5.202	5.202	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.009	-0.010	52.603	0.016	0.016	0.000	0.000	0.000	0.000
164	A	191	ALA	0	0.007	0.000	49.541	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	192	GLN	0	-0.008	-0.001	50.957	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	193	HIS	0	0.012	0.010	53.472	0.068	0.068	0.000	0.000	0.000	0.000
167	A	194	PHE	0	-0.047	-0.028	49.391	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	195	ARG	1	0.895	0.947	45.870	6.625	6.625	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-0.948	-0.971	50.680	-5.652	-5.652	0.000	0.000	0.000	0.000
170	A	197	GLN	0	-0.035	0.008	51.653	0.100	0.100	0.000	0.000	0.000	0.000
171	A	198	GLY	0	-0.002	-0.001	49.605	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	199	PHE	0	-0.065	-0.041	45.518	-0.197	-0.197	0.000	0.000	0.000	0.000
173	A	200	HIS	0	0.006	0.001	42.445	0.197	0.197	0.000	0.000	0.000	0.000
174	A	201	VAL	0	0.013	0.010	43.509	-0.195	-0.195	0.000	0.000	0.000	0.000
175	A	202	ASN	0	0.028	0.012	40.773	0.288	0.288	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.021	-0.005	38.087	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	204	ILE	0	0.023	0.010	43.713	0.044	0.044	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.060	-0.058	42.440	0.015	0.015	0.000	0.000	0.000	0.000
179	A	206	PRO	0	0.013	0.021	45.153	0.033	0.033	0.000	0.000	0.000	0.000
180	A	207	ASN	0	-0.005	-0.018	46.512	0.124	0.124	0.000	0.000	0.000	0.000
181	A	208	ASN	0	0.115	0.044	42.319	-0.305	-0.305	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.856	-0.907	39.814	-7.302	-7.302	0.000	0.000	0.000	0.000
183	A	210	PRO	0	0.051	0.044	43.435	0.129	0.129	0.000	0.000	0.000	0.000
184	A	211	ASN	0	0.037	0.016	42.196	0.069	0.069	0.000	0.000	0.000	0.000
185	A	212	GLY	0	-0.028	-0.005	45.534	0.054	0.054	0.000	0.000	0.000	0.000
186	A	213	GLN	0	-0.018	-0.019	46.188	0.112	0.112	0.000	0.000	0.000	0.000
187	A	214	TRP	0	-0.022	-0.037	44.261	0.080	0.080	0.000	0.000	0.000	0.000
188	A	215	HIS	0	-0.001	0.024	50.115	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	216	ALA	0	-0.050	-0.012	50.670	0.096	0.096	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.032	-0.013	46.775	0.028	0.028	0.000	0.000	0.000	0.000
191	A	218	SER	0	0.080	0.038	50.954	0.026	0.026	0.000	0.000	0.000	0.000
192	A	219	PHE	0	-0.033	-0.004	44.743	0.022	0.022	0.000	0.000	0.000	0.000
193	A	220	GLN	0	-0.027	-0.031	44.914	-0.135	-0.135	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.733	-0.804	49.397	-5.911	-5.911	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.018	0.001	48.659	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	223	SER	0	-0.015	-0.026	49.281	0.203	0.203	0.000	0.000	0.000	0.000
197	A	224	PHE	0	-0.030	0.016	49.084	-0.121	-0.121	0.000	0.000	0.000	0.000
198	A	225	ALA	0	-0.008	-0.007	49.412	0.099	0.099	0.000	0.000	0.000	0.000
199	A	226	THR	0	0.053	0.023	49.253	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.901	0.945	46.259	6.441	6.441	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.018	0.021	49.821	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.771	-0.890	52.114	-5.669	-5.669	0.000	0.000	0.000	0.000
203	A	230	LEU	0	-0.006	-0.011	46.146	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	231	TYR	0	0.021	0.021	50.112	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	232	ARG	1	0.928	0.971	51.539	5.330	5.330	0.000	0.000	0.000	0.000
206	A	233	MET	0	-0.017	0.016	51.249	0.079	0.079	0.000	0.000	0.000	0.000
207	A	234	VAL	0	-0.036	-0.018	47.911	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.926	-0.958	50.719	-5.562	-5.562	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.905	-0.978	53.903	-5.346	-5.346	0.000	0.000	0.000	0.000
210	A	237	LEU	0	-0.032	-0.027	49.517	0.032	0.032	0.000	0.000	0.000	0.000
211	A	238	ASP	-1	-0.882	-0.938	51.341	-6.124	-6.124	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.981	0.991	52.555	5.225	5.225	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.029	0.010	55.138	0.050	0.050	0.000	0.000	0.000	0.000
214	A	241	ILE	0	-0.016	-0.016	49.209	0.027	0.027	0.000	0.000	0.000	0.000
215	A	242	SER	0	-0.060	-0.027	53.451	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.970	-0.991	55.242	-5.221	-5.221	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.040	-0.013	55.044	0.057	0.057	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.081	-0.031	54.239	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.023	0.001	50.633	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.969	-0.984	45.876	-7.011	-7.011	0.000	0.000	0.000	0.000
221	A	248	THR	0	-0.035	-0.030	46.045	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.930	0.963	42.475	7.238	7.238	0.000	0.000	0.000	0.000
223	A	250	ILE	0	-0.009	0.010	45.011	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.011	-0.008	38.760	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	252	ILE	0	0.017	0.027	42.389	0.120	0.120	0.000	0.000	0.000	0.000
226	A	253	PRO	0	0.012	-0.015	40.017	-0.170	-0.170	0.000	0.000	0.000	0.000
227	A	254	GLU	-1	-0.723	-0.810	39.593	-7.632	-7.632	0.000	0.000	0.000	0.000
228	A	255	VAL	0	0.000	0.002	38.424	0.103	0.103	0.000	0.000	0.000	0.000
229	A	256	GLY	0	0.018	-0.007	38.475	-0.199	-0.199	0.000	0.000	0.000	0.000
230	A	257	ASP	-1	-0.845	-0.935	36.018	-8.259	-8.259	0.000	0.000	0.000	0.000
231	A	258	MET	0	-0.005	-0.006	29.984	0.083	0.083	0.000	0.000	0.000	0.000
232	A	259	LYS	1	0.930	0.975	35.387	7.411	7.411	0.000	0.000	0.000	0.000
233	A	260	TYR	0	-0.013	-0.006	37.211	0.070	0.070	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.003	-0.005	35.082	0.133	0.133	0.000	0.000	0.000	0.000
235	A	262	PHE	0	-0.055	-0.044	33.871	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.901	-0.938	39.743	-6.571	-6.571	0.000	0.000	0.000	0.000
237	A	264	ILE	0	-0.122	-0.069	40.188	-0.161	-0.161	0.000	0.000	0.000	0.000
238	A	265	ASP	-1	-0.825	-0.906	42.960	-6.347	-6.347	0.000	0.000	0.000	0.000
239	A	266	SER	0	0.006	-0.002	46.628	0.015	0.015	0.000	0.000	0.000	0.000
240	A	267	ILE	0	-0.081	-0.031	49.688	0.183	0.183	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.030	0.015	50.589	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	269	LYS	1	0.879	0.935	51.968	5.601	5.601	0.000	0.000	0.000	0.000
243	A	270	THR	0	-0.007	-0.019	46.116	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	PRO	0	-0.051	0.000	45.834	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	272	ASP	-1	-0.795	-0.917	43.110	-6.870	-6.870	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.866	-0.957	42.403	-6.885	-6.885	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.018	0.005	40.887	0.034	0.034	0.000	0.000	0.000	0.000
248	A	275	ILE	0	-0.008	-0.007	36.093	0.048	0.048	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.873	0.940	39.311	7.581	7.581	0.000	0.000	0.000	0.000
250	A	277	SER	0	0.021	0.026	43.103	0.138	0.138	0.000	0.000	0.000	0.000
251	A	278	MET	0	-0.003	-0.006	44.264	0.112	0.112	0.000	0.000	0.000	0.000
252	A	279	PHE	0	0.036	0.012	40.913	0.030	0.030	0.000	0.000	0.000	0.000
253	A	280	TYR	0	0.036	0.004	38.289	-0.174	-0.174	0.000	0.000	0.000	0.000
254	A	281	LYS	1	0.931	0.980	44.010	6.755	6.755	0.000	0.000	0.000	0.000
255	A	282	ASP	-1	-0.941	-0.974	46.784	-6.549	-6.549	0.000	0.000	0.000	0.000
256	A	283	GLY	0	0.019	0.034	47.511	0.072	0.072	0.000	0.000	0.000	0.000
257	A	284	GLN	0	-0.027	-0.034	48.342	0.176	0.176	0.000	0.000	0.000	0.000
258	A	285	TYR	0	-0.026	-0.012	49.252	0.137	0.137	0.000	0.000	0.000	0.000
259	A	286	SER	0	-0.020	-0.017	47.005	-0.102	-0.102	0.000	0.000	0.000	0.000
260	A	287	VAL	0	0.022	-0.012	45.512	0.145	0.145	0.000	0.000	0.000	0.000
261	A	288	LEU	0	-0.041	-0.021	42.505	0.022	0.022	0.000	0.000	0.000	0.000
262	A	289	LYS	1	0.877	0.942	46.308	5.884	5.884	0.000	0.000	0.000	0.000
263	A	290	PHE	0	-0.042	0.000	49.000	0.090	0.090	0.000	0.000	0.000	0.000
264	A	291	LYS	1	0.999	1.001	48.021	5.946	5.946	0.000	0.000	0.000	0.000
265	A	292	ASN	0	-0.086	-0.048	47.730	-0.210	-0.210	0.000	0.000	0.000	0.000
266	A	293	LEU	0	0.030	0.019	43.870	-0.065	-0.065	0.000	0.000	0.000	0.000
267	A	294	PHE	0	-0.041	-0.030	36.668	-0.080	-0.080	0.000	0.000	0.000	0.000
268	A	295	ASN	0	0.009	0.029	39.494	0.050	0.050	0.000	0.000	0.000	0.000
269	A	296	CYS	0	-0.055	-0.030	36.416	-0.334	-0.334	0.000	0.000	0.000	0.000
270	A	297	VAL	0	0.013	0.028	36.910	0.214	0.214	0.000	0.000	0.000	0.000
271	A	298	ALA	0	0.000	-0.002	36.282	-0.273	-0.273	0.000	0.000	0.000	0.000
272	A	299	ALA	0	-0.018	-0.015	35.181	0.238	0.238	0.000	0.000	0.000	0.000
273	A	300	HIS	1	0.761	0.882	34.647	7.571	7.571	0.000	0.000	0.000	0.000
274	A	301	ASP	-1	-0.724	-0.843	29.539	-9.933	-9.933	0.000	0.000	0.000	0.000
275	A	302	TYR	0	-0.042	-0.067	31.621	-0.283	-0.283	0.000	0.000	0.000	0.000
276	A	303	TRP	0	-0.015	-0.008	33.568	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	304	SER	0	0.052	0.037	30.879	-0.110	-0.110	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.021	0.011	26.996	-0.319	-0.319	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.038	0.003	25.459	-0.278	-0.278	0.000	0.000	0.000	0.000
280	A	307	PRO	0	0.043	0.020	26.331	0.259	0.259	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.049	-0.008	21.664	0.005	0.005	0.000	0.000	0.000	0.000
282	A	309	THR	0	0.012	0.000	23.748	-0.167	-0.167	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.030	0.036	25.598	0.005	0.005	0.000	0.000	0.000	0.000
284	A	311	LEU	0	-0.031	-0.007	22.072	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	312	VAL	0	-0.004	-0.026	21.153	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	313	ASP	-1	-0.888	-0.932	24.566	-10.378	-10.378	0.000	0.000	0.000	0.000
287	A	314	ILE	0	-0.052	-0.027	27.643	0.164	0.164	0.000	0.000	0.000	0.000
288	A	315	ARG	1	0.767	0.864	25.884	10.420	10.420	0.000	0.000	0.000	0.000
289	A	316	ASN	0	0.020	-0.009	23.701	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.864	0.949	27.637	8.430	8.430	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.011	0.012	30.776	0.217	0.217	0.000	0.000	0.000	0.000
292	A	319	HIS	0	0.065	0.040	27.556	0.347	0.347	0.000	0.000	0.000	0.000
293	A	320	LYS	1	0.875	0.969	30.687	9.170	9.170	0.000	0.000	0.000	0.000
294	A	321	GLU	-1	-0.851	-0.942	32.030	-8.190	-8.190	0.000	0.000	0.000	0.000
295	A	322	LEU	0	-0.012	0.008	33.970	0.238	0.238	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.053	-0.041	31.981	0.129	0.129	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.025	-0.007	34.081	0.050	0.050	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.041	-0.031	36.687	0.072	0.072	0.000	0.000	0.000	0.000
299	A	326	GLY	0	-0.042	-0.017	38.214	0.209	0.209	0.000	0.000	0.000	0.000
300	A	327	HIS	0	-0.013	-0.024	38.936	0.219	0.219	0.000	0.000	0.000	0.000
301	A	328	ASN	0	-0.069	-0.021	34.170	-0.159	-0.159	0.000	0.000	0.000	0.000
302	A	329	THR	0	-0.034	-0.014	36.291	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.846	0.915	33.103	8.900	8.900	0.000	0.000	0.000	0.000
304	A	331	PHE	0	0.072	0.025	30.710	0.205	0.205	0.000	0.000	0.000	0.000
305	A	332	TRP	0	-0.058	-0.057	32.232	-0.187	-0.187	0.000	0.000	0.000	0.000
306	A	333	ALA	0	0.028	0.026	30.338	0.189	0.189	0.000	0.000	0.000	0.000
307	A	334	SER	0	-0.042	-0.081	32.344	-0.163	-0.163	0.000	0.000	0.000	0.000
308	A	335	GLU	-1	-0.838	-0.896	34.368	-7.536	-7.536	0.000	0.000	0.000	0.000
309	A	336	TYR	0	-0.004	-0.011	29.254	-0.231	-0.231	0.000	0.000	0.000	0.000
310	A	337	CYS	0	-0.035	-0.009	32.619	0.060	0.060	0.000	0.000	0.000	0.000
311	A	338	ILE	0	-0.019	-0.001	28.542	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.025	0.017	32.454	0.228	0.228	0.000	0.000	0.000	0.000
313	A	340	GLU	-1	-0.802	-0.844	30.134	-9.027	-9.027	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.931	0.960	32.810	7.646	7.646	0.000	0.000	0.000	0.000
315	A	342	ASN	0	0.021	-0.001	27.948	-0.147	-0.147	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.910	-0.966	25.952	-10.187	-10.187	0.000	0.000	0.000	0.000
317	A	344	GLU	-1	-0.799	-0.836	22.059	-11.968	-11.968	0.000	0.000	0.000	0.000
318	A	345	ILE	0	-0.024	-0.010	25.536	-0.209	-0.209	0.000	0.000	0.000	0.000
319	A	346	THR	0	-0.064	-0.026	27.994	0.320	0.320	0.000	0.000	0.000	0.000
320	A	347	MET	0	0.021	0.016	26.272	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	348	PRO	0	0.006	0.004	31.694	0.097	0.097	0.000	0.000	0.000	0.000
322	A	349	ALA	0	0.003	0.003	31.697	-0.243	-0.243	0.000	0.000	0.000	0.000
323	A	350	SER	0	0.018	0.016	27.962	0.076	0.076	0.000	0.000	0.000	0.000
324	A	351	PRO	0	0.096	0.041	26.369	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.856	-0.946	23.861	-10.945	-10.945	0.000	0.000	0.000	0.000
326	A	353	ARG	1	0.881	0.935	24.645	8.593	8.593	0.000	0.000	0.000	0.000
327	A	354	SER	0	-0.034	-0.042	26.468	-0.150	-0.150	0.000	0.000	0.000	0.000
328	A	355	ILE	0	-0.038	-0.029	20.117	-0.143	-0.143	0.000	0.000	0.000	0.000
329	A	356	ASN	0	-0.002	0.010	22.053	-0.913	-0.913	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.045	0.024	23.322	-0.191	-0.191	0.000	0.000	0.000	0.000
331	A	358	GLY	0	-0.002	0.002	23.604	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	359	LEU	0	-0.024	-0.017	17.050	-0.319	-0.319	0.000	0.000	0.000	0.000
333	A	360	TYR	0	-0.059	-0.070	20.784	-0.369	-0.369	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.029	0.007	23.166	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	362	ALA	0	-0.004	-0.002	20.118	-0.072	-0.072	0.000	0.000	0.000	0.000
336	A	363	ARG	1	0.843	0.919	19.500	11.948	11.948	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.012	0.028	20.880	-0.129	-0.129	0.000	0.000	0.000	0.000
338	A	365	ILE	0	0.017	0.022	22.963	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	366	HIS	0	0.031	0.008	17.245	-0.572	-0.572	0.000	0.000	0.000	0.000
340	A	367	ASN	0	-0.029	-0.020	20.033	-0.242	-0.242	0.000	0.000	0.000	0.000
341	A	368	ASH	0	0.016	-0.026	22.496	0.188	0.188	0.000	0.000	0.000	0.000
342	A	369	LEU	0	-0.022	0.006	22.347	0.191	0.191	0.000	0.000	0.000	0.000
343	A	370	THR	0	-0.085	-0.072	18.905	-0.061	-0.061	0.000	0.000	0.000	0.000
344	A	371	LEU	0	-0.036	-0.002	21.008	-0.071	-0.071	0.000	0.000	0.000	0.000
345	A	372	ALA	0	0.004	0.003	24.267	0.271	0.271	0.000	0.000	0.000	0.000
346	A	373	ASN	0	-0.079	-0.033	25.103	0.141	0.141	0.000	0.000	0.000	0.000
347	A	374	ALA	0	0.029	0.011	26.981	0.263	0.263	0.000	0.000	0.000	0.000
348	A	375	SER	0	-0.023	-0.039	27.878	-0.359	-0.359	0.000	0.000	0.000	0.000
349	A	376	ALA	0	-0.024	0.004	30.241	0.001	0.001	0.000	0.000	0.000	0.000
350	A	377	TRP	0	0.006	-0.006	27.986	-0.138	-0.138	0.000	0.000	0.000	0.000
351	A	378	GLN	0	-0.050	-0.025	30.068	0.190	0.190	0.000	0.000	0.000	0.000
352	A	379	TRP	0	0.001	0.006	28.186	0.082	0.082	0.000	0.000	0.000	0.000
353	A	380	TRP	0	0.122	0.049	33.368	0.158	0.158	0.000	0.000	0.000	0.000
354	A	381	THR	0	-0.076	-0.040	36.529	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	382	ALA	0	0.045	0.011	35.409	-0.173	-0.173	0.000	0.000	0.000	0.000
356	A	383	VAL	0	-0.010	0.005	35.700	-0.144	-0.144	0.000	0.000	0.000	0.000
357	A	384	SER	0	0.012	-0.028	36.999	0.260	0.260	0.000	0.000	0.000	0.000
358	A	385	LEU	0	0.032	0.019	38.866	-0.042	-0.042	0.000	0.000	0.000	0.000
359	A	386	GLY	0	-0.003	0.027	37.605	0.029	0.029	0.000	0.000	0.000	0.000
360	A	387	GLU	-1	-0.841	-0.902	30.123	-9.524	-9.524	0.000	0.000	0.000	0.000
361	A	388	ASP	-1	-0.822	-0.904	32.278	-8.346	-8.346	0.000	0.000	0.000	0.000
362	A	389	VAL	0	0.034	0.021	32.157	-0.090	-0.090	0.000	0.000	0.000	0.000
363	A	390	PRO	0	-0.023	-0.002	30.634	-0.130	-0.130	0.000	0.000	0.000	0.000
364	A	391	ILE	0	0.012	0.006	31.678	-0.123	-0.123	0.000	0.000	0.000	0.000
365	A	392	GLN	0	-0.007	-0.014	34.650	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	393	LEU	0	-0.059	-0.031	36.480	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	394	LEU	0	0.012	-0.008	37.267	0.047	0.047	0.000	0.000	0.000	0.000
368	A	395	PRO	0	-0.003	0.002	41.403	0.055	0.055	0.000	0.000	0.000	0.000
369	A	396	LEU	0	0.029	0.025	44.522	-0.093	-0.093	0.000	0.000	0.000	0.000
370	A	397	GLU	-1	-0.915	-0.964	46.126	-6.364	-6.364	0.000	0.000	0.000	0.000
371	A	398	GLY	0	0.002	0.000	47.350	0.120	0.120	0.000	0.000	0.000	0.000
372	A	399	SER	0	-0.051	-0.006	48.710	0.171	0.171	0.000	0.000	0.000	0.000
373	A	400	ASN	0	0.039	0.011	48.410	-0.148	-0.148	0.000	0.000	0.000	0.000
374	A	401	GLY	0	0.055	0.036	46.678	-0.067	-0.067	0.000	0.000	0.000	0.000
375	A	402	LEU	0	0.027	0.001	47.555	-0.056	-0.056	0.000	0.000	0.000	0.000
376	A	403	SER	0	-0.040	-0.036	49.102	0.006	0.006	0.000	0.000	0.000	0.000
377	A	404	LEU	0	0.042	0.030	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	405	GLN	0	0.000	0.010	47.221	-0.117	-0.117	0.000	0.000	0.000	0.000
379	A	406	TYR	0	-0.038	-0.038	49.731	0.048	0.048	0.000	0.000	0.000	0.000
380	A	407	ASP	-1	-0.755	-0.878	47.138	-6.510	-6.510	0.000	0.000	0.000	0.000
381	A	408	GLY	0	0.000	-0.010	44.581	0.033	0.033	0.000	0.000	0.000	0.000
382	A	409	GLU	-1	-0.956	-0.973	38.728	-7.715	-7.715	0.000	0.000	0.000	0.000
383	A	410	ILE	0	-0.030	-0.013	36.148	-0.053	-0.053	0.000	0.000	0.000	0.000
384	A	411	SER	0	0.039	0.034	34.551	-0.179	-0.179	0.000	0.000	0.000	0.000
385	A	412	THR	0	-0.031	-0.008	30.278	-0.103	-0.103	0.000	0.000	0.000	0.000
386	A	413	THR	0	0.073	0.021	29.655	-0.227	-0.227	0.000	0.000	0.000	0.000
387	A	414	LYS	1	0.832	0.890	23.196	11.656	11.656	0.000	0.000	0.000	0.000
388	A	415	MET	0	-0.002	0.020	24.816	-0.483	-0.483	0.000	0.000	0.000	0.000
389	A	416	LEU	0	-0.004	-0.002	26.772	-0.159	-0.159	0.000	0.000	0.000	0.000
390	A	417	TRP	0	-0.017	-0.029	23.797	-0.383	-0.383	0.000	0.000	0.000	0.000
391	A	418	THR	0	-0.047	-0.026	20.943	-0.293	-0.293	0.000	0.000	0.000	0.000
392	A	419	THR	0	0.034	0.019	22.388	-0.321	-0.321	0.000	0.000	0.000	0.000
393	A	420	ALA	0	-0.002	0.017	24.595	-0.190	-0.190	0.000	0.000	0.000	0.000
394	A	421	ASN	0	0.002	-0.015	18.144	0.407	0.407	0.000	0.000	0.000	0.000
395	A	422	TYR	0	0.036	0.014	19.167	-0.769	-0.769	0.000	0.000	0.000	0.000
396	A	423	SER	0	0.008	-0.026	22.662	-0.033	-0.033	0.000	0.000	0.000	0.000
397	A	424	PHE	0	0.000	0.023	24.481	0.243	0.243	0.000	0.000	0.000	0.000
398	A	425	PHE	0	-0.042	-0.041	21.699	0.077	0.077	0.000	0.000	0.000	0.000
399	A	426	VAL	0	-0.023	-0.004	22.016	-0.169	-0.169	0.000	0.000	0.000	0.000
400	A	427	ARG	1	0.849	0.892	24.592	11.077	11.077	0.000	0.000	0.000	0.000
401	A	428	PRO	0	0.017	-0.001	28.142	-0.181	-0.181	0.000	0.000	0.000	0.000
402	A	429	GLY	0	0.027	0.022	30.781	0.041	0.041	0.000	0.000	0.000	0.000
403	A	430	MET	0	-0.070	-0.009	23.995	-0.301	-0.301	0.000	0.000	0.000	0.000
404	A	431	LYS	1	0.972	0.987	25.648	10.774	10.774	0.000	0.000	0.000	0.000
405	A	432	ARG	1	0.905	0.965	20.166	12.919	12.919	0.000	0.000	0.000	0.000
406	A	433	ILE	0	-0.025	-0.002	18.604	0.332	0.332	0.000	0.000	0.000	0.000
407	A	434	ALA	0	-0.019	0.000	17.829	-0.438	-0.438	0.000	0.000	0.000	0.000
408	A	435	ILE	0	-0.025	-0.010	11.210	-0.672	-0.672	0.000	0.000	0.000	0.000
409	A	436	LYS	1	0.899	0.958	13.318	16.891	16.891	0.000	0.000	0.000	0.000
410	A	437	PRO	0	0.003	0.007	9.364	-1.794	-1.794	0.000	0.000	0.000	0.000
411	A	438	THR	0	0.000	-0.009	7.351	1.357	1.357	0.000	0.000	0.000	0.000
412	A	439	TYR	0	-0.009	0.009	8.848	1.355	1.355	0.000	0.000	0.000	0.000
413	A	440	LYS	1	0.913	0.956	10.670	15.830	15.830	0.000	0.000	0.000	0.000
414	A	441	ILE	0	0.049	0.031	11.318	-0.101	-0.101	0.000	0.000	0.000	0.000
415	A	442	SER	0	0.009	-0.003	14.190	0.564	0.564	0.000	0.000	0.000	0.000
416	A	443	ASP	-1	-0.811	-0.899	16.743	-14.074	-14.074	0.000	0.000	0.000	0.000
417	A	444	LEU	0	0.030	0.004	18.557	-0.139	-0.139	0.000	0.000	0.000	0.000
418	A	445	GLU	-1	-0.906	-0.958	14.723	-15.622	-15.622	0.000	0.000	0.000	0.000
419	A	446	ALA	0	-0.005	-0.009	13.763	-0.417	-0.417	0.000	0.000	0.000	0.000
420	A	447	ALA	0	0.020	0.012	14.835	-0.233	-0.233	0.000	0.000	0.000	0.000
421	A	448	THR	0	-0.029	-0.007	16.398	0.274	0.274	0.000	0.000	0.000	0.000
422	A	449	SER	0	-0.048	-0.029	11.018	-0.680	-0.680	0.000	0.000	0.000	0.000
423	A	450	LEU	0	-0.052	-0.034	7.372	-0.564	-0.564	0.000	0.000	0.000	0.000
424	A	451	MET	0	-0.046	0.017	11.453	0.301	0.301	0.000	0.000	0.000	0.000
425	A	452	ILE	0	0.000	0.004	10.352	-0.610	-0.610	0.000	0.000	0.000	0.000
426	A	453	SER	0	0.015	0.026	14.040	0.693	0.693	0.000	0.000	0.000	0.000
427	A	454	SER	0	0.044	0.002	15.085	-1.018	-1.018	0.000	0.000	0.000	0.000
428	A	455	TYR	0	0.019	0.008	17.605	0.890	0.890	0.000	0.000	0.000	0.000
429	A	456	THR	0	-0.037	-0.033	20.626	-0.499	-0.499	0.000	0.000	0.000	0.000
430	A	457	ASP	-1	-0.733	-0.869	22.919	-11.946	-11.946	0.000	0.000	0.000	0.000
431	A	458	GLY	0	-0.063	-0.029	24.484	0.467	0.467	0.000	0.000	0.000	0.000
432	A	459	LYS	1	0.871	0.936	24.684	10.784	10.784	0.000	0.000	0.000	0.000
433	A	460	GLU	-1	-0.914	-0.946	21.478	-13.864	-13.864	0.000	0.000	0.000	0.000
434	A	461	VAL	0	-0.057	-0.018	16.996	0.177	0.177	0.000	0.000	0.000	0.000
435	A	462	VAL	0	0.014	0.024	17.837	-0.828	-0.828	0.000	0.000	0.000	0.000
436	A	463	THR	0	-0.001	-0.022	12.596	-0.065	-0.065	0.000	0.000	0.000	0.000
437	A	464	VAL	0	-0.003	0.002	15.505	-0.191	-0.191	0.000	0.000	0.000	0.000
438	A	465	ALA	0	-0.010	-0.013	11.191	-0.196	-0.196	0.000	0.000	0.000	0.000
439	A	466	ILE	0	-0.001	-0.005	13.290	0.467	0.467	0.000	0.000	0.000	0.000
440	A	467	ASN	0	-0.053	-0.017	9.593	-0.097	-0.097	0.000	0.000	0.000	0.000
441	A	468	TYR	0	-0.026	-0.072	12.249	0.647	0.647	0.000	0.000	0.000	0.000
442	A	469	SER	0	0.007	0.015	11.020	0.764	0.764	0.000	0.000	0.000	0.000
443	A	470	LYS	1	0.956	0.946	13.365	13.136	13.136	0.000	0.000	0.000	0.000
444	A	471	GLU	-1	-0.852	-0.906	8.640	-19.423	-19.423	0.000	0.000	0.000	0.000
445	A	472	ASN	0	-0.010	-0.008	9.273	0.121	0.121	0.000	0.000	0.000	0.000
446	A	473	GLN	0	-0.006	-0.007	5.199	-1.828	-1.828	0.000	0.000	0.000	0.000
447	A	474	VAL	0	0.001	0.003	2.266	-3.015	-1.711	1.493	-0.682	-2.115	-0.002
448	A	475	ILE	0	-0.001	-0.008	2.547	-8.822	-5.993	2.918	-2.509	-3.238	-0.031
449	A	476	SER	0	-0.028	-0.020	2.908	-6.550	-5.337	0.113	-0.254	-1.072	-0.003
450	A	477	LEU	0	-0.001	-0.006	4.595	3.979	4.072	-0.001	-0.015	-0.078	0.000
451	A	478	ASN	0	-0.056	-0.028	8.314	2.347	2.347	0.000	0.000	0.000	0.000
452	A	479	CYS	0	0.069	0.024	9.817	2.313	2.313	0.000	0.000	0.000	0.000
453	A	480	ASP	-1	-0.806	-0.906	13.268	-16.476	-16.476	0.000	0.000	0.000	0.000
454	A	481	HIS	0	-0.003	-0.002	13.773	-2.099	-2.099	0.000	0.000	0.000	0.000
455	A	482	ALA	0	-0.022	0.014	13.715	0.044	0.044	0.000	0.000	0.000	0.000
456	A	483	GLN	0	0.040	0.006	9.573	-4.058	-4.058	0.000	0.000	0.000	0.000
457	A	484	LYS	1	0.859	0.909	10.647	15.173	15.173	0.000	0.000	0.000	0.000
458	A	485	GLY	0	0.058	0.034	13.021	0.897	0.897	0.000	0.000	0.000	0.000
459	A	486	LYS	1	0.948	1.002	14.284	13.654	13.654	0.000	0.000	0.000	0.000
460	A	487	VAL	0	0.018	0.017	12.229	-0.374	-0.374	0.000	0.000	0.000	0.000
461	A	488	TYR	0	0.010	0.018	15.524	0.808	0.808	0.000	0.000	0.000	0.000
462	A	489	LEU	0	-0.027	-0.016	13.917	-0.555	-0.555	0.000	0.000	0.000	0.000
463	A	490	THR	0	-0.006	0.004	17.310	0.888	0.888	0.000	0.000	0.000	0.000
464	A	491	THR	0	0.017	-0.002	16.714	-0.450	-0.450	0.000	0.000	0.000	0.000
465	A	492	ILE	0	0.056	0.018	19.367	0.401	0.401	0.000	0.000	0.000	0.000
466	A	493	ASP	-1	-0.891	-0.930	21.122	-12.339	-12.339	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.850	0.926	17.919	14.857	14.857	0.000	0.000	0.000	0.000
468	A	495	ASN	0	0.069	0.032	22.074	-0.346	-0.346	0.000	0.000	0.000	0.000
469	A	496	LEU	0	0.017	0.016	19.966	0.119	0.119	0.000	0.000	0.000	0.000
470	A	497	ARG	1	0.884	0.948	20.261	12.212	12.212	0.000	0.000	0.000	0.000
471	A	498	TYR	0	0.063	0.025	18.894	-1.173	-1.173	0.000	0.000	0.000	0.000
472	A	499	MET	0	-0.097	-0.059	15.787	0.513	0.513	0.000	0.000	0.000	0.000
473	A	500	GLY	0	0.041	0.021	16.393	-0.660	-0.660	0.000	0.000	0.000	0.000
474	A	501	GLU	-1	-0.920	-0.964	15.846	-17.090	-17.090	0.000	0.000	0.000	0.000
475	A	502	GLN	0	0.036	0.016	10.622	-0.036	-0.036	0.000	0.000	0.000	0.000
476	A	503	PRO	0	-0.035	-0.016	8.009	0.124	0.124	0.000	0.000	0.000	0.000
477	A	504	LEU	0	0.040	0.006	8.135	-2.684	-2.684	0.000	0.000	0.000	0.000
478	A	505	LYS	1	0.896	0.961	3.938	31.557	31.707	-0.001	-0.015	-0.134	0.000
479	A	506	LYS	1	0.911	0.948	2.902	13.798	16.545	0.150	-1.521	-1.377	-0.015
480	A	507	LEU	0	0.015	0.032	4.444	6.921	7.021	-0.001	-0.012	-0.087	0.000
481	A	508	GLN	0	0.009	-0.017	5.693	-3.616	-3.616	0.000	0.000	0.000	0.000
482	A	509	LEU	0	0.017	0.011	7.290	2.548	2.548	0.000	0.000	0.000	0.000
483	A	510	PRO	0	0.011	0.012	9.222	-0.150	-0.150	0.000	0.000	0.000	0.000
484	A	511	ALA	0	0.043	0.037	11.953	-0.023	-0.023	0.000	0.000	0.000	0.000
485	A	512	ARG	1	0.812	0.896	12.803	14.352	14.352	0.000	0.000	0.000	0.000
486	A	513	SER	0	-0.046	-0.029	12.884	0.501	0.501	0.000	0.000	0.000	0.000
487	A	514	VAL	0	0.038	0.019	14.891	-0.419	-0.419	0.000	0.000	0.000	0.000
488	A	515	ALA	0	-0.016	-0.010	12.585	0.271	0.271	0.000	0.000	0.000	0.000
489	A	516	THR	0	-0.014	-0.009	14.681	-0.215	-0.215	0.000	0.000	0.000	0.000
490	A	517	ILE	0	-0.050	-0.025	11.414	-0.379	-0.379	0.000	0.000	0.000	0.000
491	A	518	VAL	0	0.024	0.025	14.849	0.112	0.112	0.000	0.000	0.000	0.000
492	A	519	VAL	0	-0.010	-0.018	14.265	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:LYS)