FMO DATABASE

FMODB ID: L7ZG9

Calculation Name: 4WJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4WJS

Chain ID: A

ChEMBL ID:

UniProt ID: G0SC29

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	485
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9554702.464717
FMO2-HF: Nuclear repulsion	9366886.702352
FMO2-HF: Total energy	-187815.762365
FMO2-MP2: Total energy	-188371.06632

3D Structure Molmil

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:33:ASP)

Summations of interaction energy for fragment #1(A:33:ASP)

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.
-21.034	-19.43	0	-0.829	-0.774	0.004

Interaction energy analysis for fragmet #1(A:33:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.962

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	35	GLY	0	0.032	0.020	3.846	0.247	1.792	0.001	-0.813	-0.732	0.004
4	A	36	SER	0	-0.027	-0.035	5.952	1.142	1.142	0.000	0.000	0.000	0.000
5	A	37	PHE	0	0.028	-0.001	8.477	-1.547	-1.547	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.915	0.950	12.259	-17.809	-17.809	0.000	0.000	0.000	0.000
7	A	39	ALA	0	-0.003	-0.004	15.412	-0.287	-0.287	0.000	0.000	0.000	0.000
8	A	40	ASN	0	0.016	-0.005	17.667	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	41	PHE	0	0.048	0.015	18.757	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	42	ILE	0	0.009	0.015	23.210	-0.409	-0.409	0.000	0.000	0.000	0.000
11	A	43	ASP	-1	-0.716	-0.849	26.851	9.748	9.748	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.024	-0.033	29.649	0.015	0.015	0.000	0.000	0.000	0.000
13	A	45	ASP	-1	-0.881	-0.933	32.097	8.143	8.143	0.000	0.000	0.000	0.000
14	A	46	GLY	0	-0.020	-0.005	31.181	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	47	ASN	0	-0.092	-0.053	30.737	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	48	GLN	0	-0.010	-0.014	24.740	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	49	MET	0	-0.057	-0.021	25.943	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	50	THR	0	-0.018	-0.009	22.583	0.059	0.059	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.881	-0.930	22.774	11.628	11.628	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.061	-0.040	18.519	0.439	0.439	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.024	0.032	15.713	0.343	0.343	0.000	0.000	0.000	0.000
22	A	54	GLU	-1	-0.831	-0.888	10.980	20.862	20.862	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.029	-0.014	11.397	0.093	0.093	0.000	0.000	0.000	0.000
24	A	56	ASN	0	0.024	0.004	6.062	0.199	0.199	0.000	0.000	0.000	0.000
25	A	57	PHE	0	0.004	-0.031	7.535	-1.949	-1.949	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.000	0.008	4.188	-1.660	-1.601	-0.001	-0.016	-0.042	0.000
27	A	59	ASP	-1	-0.831	-0.896	6.289	30.060	30.060	0.000	0.000	0.000	0.000
28	A	60	ALA	0	-0.001	0.022	9.734	-3.135	-3.135	0.000	0.000	0.000	0.000
29	A	61	THR	0	0.000	0.001	11.961	-1.921	-1.921	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.751	-0.885	14.582	13.165	13.165	0.000	0.000	0.000	0.000
31	A	63	LYS	1	0.941	0.971	17.740	-15.040	-15.040	0.000	0.000	0.000	0.000
32	A	64	ASN	0	-0.004	-0.008	12.484	-1.808	-1.808	0.000	0.000	0.000	0.000
33	A	65	ILE	0	0.044	0.031	14.907	-0.386	-0.386	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.011	0.009	17.671	-0.905	-0.905	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.031	-0.018	18.613	-1.229	-1.229	0.000	0.000	0.000	0.000
36	A	68	LEU	0	0.025	0.031	15.389	-0.478	-0.478	0.000	0.000	0.000	0.000
37	A	69	LEU	0	0.031	0.015	19.054	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	70	ASN	0	-0.032	-0.034	22.066	-1.080	-1.080	0.000	0.000	0.000	0.000
39	A	71	THR	0	-0.020	-0.014	20.772	-0.419	-0.419	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.036	-0.017	19.052	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	73	LEU	0	-0.058	-0.026	23.046	-0.431	-0.431	0.000	0.000	0.000	0.000
42	A	74	GLY	0	-0.013	0.004	25.713	-0.437	-0.437	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.843	0.917	27.212	-10.989	-10.989	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.776	-0.884	27.451	10.789	10.789	0.000	0.000	0.000	0.000
45	A	77	ARG	1	0.864	0.914	22.154	-13.169	-13.169	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.960	-0.978	27.863	10.052	10.052	0.000	0.000	0.000	0.000
47	A	79	GLU	-1	-0.952	-0.968	30.362	8.994	8.994	0.000	0.000	0.000	0.000
48	A	80	PHE	0	-0.067	-0.038	22.367	0.252	0.252	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.043	-0.014	27.852	-0.315	-0.315	0.000	0.000	0.000	0.000
50	A	82	PRO	0	-0.060	-0.022	25.798	0.478	0.478	0.000	0.000	0.000	0.000
51	A	83	TYR	0	0.058	0.033	23.837	-0.533	-0.533	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.720	0.859	23.251	-11.597	-11.597	0.000	0.000	0.000	0.000
53	A	85	PHE	0	-0.003	-0.010	20.813	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.829	0.881	22.417	-10.109	-10.109	0.000	0.000	0.000	0.000
55	A	87	ILE	0	0.015	0.008	18.923	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	88	HIS	0	-0.018	-0.018	22.229	-0.467	-0.467	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.041	-0.025	21.092	0.638	0.638	0.000	0.000	0.000	0.000
58	A	90	PRO	0	0.037	0.010	19.210	-0.537	-0.537	0.000	0.000	0.000	0.000
59	A	91	GLY	0	0.001	-0.001	22.547	0.039	0.039	0.000	0.000	0.000	0.000
60	A	92	LYS	1	0.816	0.901	24.355	-12.443	-12.443	0.000	0.000	0.000	0.000
61	A	93	ASP	-1	-0.878	-0.925	27.551	9.814	9.814	0.000	0.000	0.000	0.000
62	A	94	LEU	0	-0.081	-0.033	25.790	-0.193	-0.193	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.014	0.003	25.866	0.382	0.382	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.032	-0.013	22.538	-0.347	-0.347	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.786	-0.863	24.062	10.882	10.882	0.000	0.000	0.000	0.000
66	A	98	GLN	0	-0.109	-0.056	24.121	0.044	0.044	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.037	0.000	14.680	-0.242	-0.242	0.000	0.000	0.000	0.000
68	A	100	PRO	0	-0.030	0.002	16.202	-0.328	-0.328	0.000	0.000	0.000	0.000
69	A	101	ASN	0	-0.048	-0.041	15.037	0.784	0.784	0.000	0.000	0.000	0.000
70	A	102	ASP	-1	-0.694	-0.819	10.909	25.340	25.340	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.020	-0.002	12.645	-1.364	-1.364	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.008	0.010	8.544	-1.310	-1.310	0.000	0.000	0.000	0.000
73	A	105	SER	0	-0.004	-0.041	12.258	-1.861	-1.861	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.056	-0.023	14.287	-1.444	-1.444	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.030	0.006	14.628	-1.200	-1.200	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.050	0.025	11.297	-1.077	-1.077	0.000	0.000	0.000	0.000
77	A	109	LYS	1	0.862	0.936	16.713	-14.403	-14.403	0.000	0.000	0.000	0.000
78	A	110	HIS	0	-0.016	-0.011	19.539	-1.192	-1.192	0.000	0.000	0.000	0.000
79	A	111	GLY	0	0.031	0.029	20.366	-0.627	-0.627	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.017	-0.002	17.382	-0.355	-0.355	0.000	0.000	0.000	0.000
81	A	113	THR	0	-0.020	-0.026	17.111	0.718	0.718	0.000	0.000	0.000	0.000
82	A	114	ASN	0	-0.034	-0.033	14.471	1.291	1.291	0.000	0.000	0.000	0.000
83	A	115	PRO	0	-0.013	-0.002	12.205	-0.483	-0.483	0.000	0.000	0.000	0.000
84	A	116	PHE	0	0.001	-0.004	8.510	0.661	0.661	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.888	-0.915	12.138	16.955	16.955	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.073	-0.031	15.310	-0.995	-0.995	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.005	-0.008	16.800	0.832	0.832	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.010	0.009	16.175	-0.757	-0.757	0.000	0.000	0.000	0.000
89	A	121	THR	0	0.017	0.017	18.958	0.110	0.110	0.000	0.000	0.000	0.000
90	A	122	LEU	0	-0.027	-0.012	17.943	0.099	0.099	0.000	0.000	0.000	0.000
91	A	123	SER	0	0.031	0.019	22.579	-0.252	-0.252	0.000	0.000	0.000	0.000
92	A	124	ALA	0	-0.021	0.001	25.169	0.205	0.205	0.000	0.000	0.000	0.000
93	A	125	GLU	-1	-0.784	-0.870	26.099	9.228	9.228	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.006	0.012	27.701	0.370	0.370	0.000	0.000	0.000	0.000
95	A	127	GLN	0	-0.055	-0.047	28.388	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.014	0.017	30.471	0.034	0.034	0.000	0.000	0.000	0.000
97	A	129	ILE	0	0.080	0.039	30.998	0.263	0.263	0.000	0.000	0.000	0.000
98	A	130	PHE	0	0.013	0.031	31.797	0.157	0.157	0.000	0.000	0.000	0.000
99	A	131	LYS	1	0.881	0.917	30.860	-9.451	-9.451	0.000	0.000	0.000	0.000
100	A	132	VAL	0	0.008	0.035	33.958	-0.181	-0.181	0.000	0.000	0.000	0.000
101	A	133	HIS	0	0.000	0.001	33.778	0.433	0.433	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.036	0.010	36.532	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	135	VAL	0	0.003	0.018	38.380	0.032	0.032	0.000	0.000	0.000	0.000
104	A	136	SER	0	0.016	-0.029	40.173	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.919	0.961	42.207	-7.359	-7.359	0.000	0.000	0.000	0.000
106	A	138	LEU	0	0.018	0.017	45.928	0.026	0.026	0.000	0.000	0.000	0.000
107	A	139	ALA	0	-0.122	-0.069	48.696	0.063	0.063	0.000	0.000	0.000	0.000
108	A	140	HIS	0	0.073	0.048	50.310	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.832	0.879	53.962	-5.332	-5.332	0.000	0.000	0.000	0.000
110	A	142	ILE	0	-0.012	0.006	56.491	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	143	PRO	0	-0.016	-0.001	59.522	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	144	GLY	0	0.058	0.008	62.684	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	145	HIS	0	-0.058	-0.018	61.829	0.014	0.014	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.001	-0.002	65.532	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.014	-0.020	66.856	0.002	0.002	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.004	0.010	62.533	0.066	0.066	0.000	0.000	0.000	0.000
117	A	149	ILE	0	-0.028	0.000	58.284	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.035	-0.024	59.830	0.048	0.048	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.008	-0.001	57.022	0.089	0.089	0.000	0.000	0.000	0.000
120	A	152	CYS	0	-0.024	-0.018	53.074	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	153	GLN	0	0.009	0.024	52.285	0.046	0.046	0.000	0.000	0.000	0.000
122	A	154	PHE	0	0.017	0.007	48.573	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	155	SER	0	0.028	0.023	52.067	0.034	0.034	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.051	-0.019	49.613	0.133	0.133	0.000	0.000	0.000	0.000
125	A	157	VAL	0	0.010	0.010	49.029	0.126	0.126	0.000	0.000	0.000	0.000
126	A	158	SER	0	-0.003	0.001	48.237	0.077	0.077	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.021	-0.044	47.118	-0.163	-0.163	0.000	0.000	0.000	0.000
128	A	160	SER	0	0.022	0.033	49.234	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.805	0.899	52.176	-5.916	-5.916	0.000	0.000	0.000	0.000
130	A	162	LEU	0	0.015	0.010	52.787	0.098	0.098	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.002	0.011	55.236	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.018	-0.023	56.932	0.113	0.113	0.000	0.000	0.000	0.000
133	A	165	GLY	0	0.051	0.027	59.390	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.011	0.004	61.615	0.045	0.045	0.000	0.000	0.000	0.000
135	A	167	GLY	0	0.050	0.014	64.305	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.790	-0.857	67.146	4.740	4.740	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.028	-0.013	68.749	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	170	THR	0	-0.081	-0.057	67.308	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	171	ALA	0	0.051	0.017	63.149	0.071	0.071	0.000	0.000	0.000	0.000
140	A	172	ARG	1	0.847	0.923	62.369	-4.994	-4.994	0.000	0.000	0.000	0.000
141	A	173	ILE	0	0.012	0.022	59.363	0.085	0.085	0.000	0.000	0.000	0.000
142	A	174	TRP	0	-0.014	-0.033	57.410	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.779	-0.850	56.839	5.680	5.680	0.000	0.000	0.000	0.000
144	A	176	THR	0	-0.038	-0.048	51.790	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.790	-0.885	52.721	6.057	6.057	0.000	0.000	0.000	0.000
146	A	178	SER	0	-0.076	-0.050	53.768	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.007	0.006	56.263	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	180	THR	0	-0.013	-0.030	56.934	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	181	PRO	0	-0.034	-0.024	59.957	0.060	0.060	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.844	0.913	60.240	-5.347	-5.347	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.027	0.021	62.994	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	184	THR	0	-0.034	-0.034	64.799	0.056	0.056	0.000	0.000	0.000	0.000
153	A	185	LEU	0	-0.006	0.021	63.491	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.961	0.964	67.768	-4.422	-4.422	0.000	0.000	0.000	0.000
155	A	187	GLY	0	0.054	0.019	71.094	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	188	HIS	0	-0.059	-0.007	67.670	0.021	0.021	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.050	-0.039	71.626	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	190	GLY	0	0.011	0.005	71.832	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	191	TRP	0	0.001	0.017	66.223	0.072	0.072	0.000	0.000	0.000	0.000
160	A	192	VAL	0	-0.017	-0.004	63.563	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.038	-0.022	63.020	0.067	0.067	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.014	0.006	59.776	0.100	0.100	0.000	0.000	0.000	0.000
163	A	195	VAL	0	-0.040	-0.024	57.402	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.022	-0.013	56.209	0.133	0.133	0.000	0.000	0.000	0.000
165	A	197	TRP	0	0.024	0.005	54.669	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	198	SER	0	-0.006	-0.012	56.132	0.028	0.028	0.000	0.000	0.000	0.000
167	A	199	PRO	0	-0.007	-0.014	52.576	0.055	0.055	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.786	-0.882	52.229	5.738	5.738	0.000	0.000	0.000	0.000
169	A	201	GLY	0	-0.013	-0.002	54.380	0.013	0.013	0.000	0.000	0.000	0.000
170	A	202	LYS	1	0.871	0.934	55.728	-5.670	-5.670	0.000	0.000	0.000	0.000
171	A	203	TYR	0	0.004	0.003	59.124	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.014	0.007	58.474	0.117	0.117	0.000	0.000	0.000	0.000
173	A	205	ALA	0	0.000	0.002	60.495	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	206	THR	0	0.003	-0.017	61.256	0.087	0.087	0.000	0.000	0.000	0.000
175	A	207	CYS	0	-0.035	-0.001	63.094	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	208	SER	0	0.045	0.016	65.206	0.010	0.010	0.000	0.000	0.000	0.000
177	A	209	MET	0	0.002	-0.004	67.698	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.715	-0.826	70.054	4.439	4.439	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.100	-0.044	71.484	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.078	-0.062	70.965	0.005	0.005	0.000	0.000	0.000	0.000
181	A	213	VAL	0	0.023	0.008	65.288	0.069	0.069	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.780	0.885	66.770	-4.542	-4.542	0.000	0.000	0.000	0.000
183	A	215	VAL	0	0.052	0.019	63.994	0.103	0.103	0.000	0.000	0.000	0.000
184	A	216	TRP	0	-0.013	-0.022	64.190	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.746	-0.872	63.695	4.999	4.999	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.033	-0.022	59.764	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.928	-0.959	59.752	5.410	5.410	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.075	-0.056	62.680	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	221	GLY	0	0.004	0.000	65.423	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.859	0.940	66.731	-4.727	-4.727	0.000	0.000	0.000	0.000
191	A	223	GLN	0	0.001	0.000	68.029	0.085	0.085	0.000	0.000	0.000	0.000
192	A	224	VAL	0	-0.032	-0.021	66.309	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.003	0.004	69.567	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	226	GLN	0	0.035	0.019	72.949	0.040	0.040	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.796	-0.879	71.615	4.346	4.346	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.018	0.010	66.562	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.880	0.929	71.303	-4.207	-4.207	0.000	0.000	0.000	0.000
198	A	230	GLY	0	0.037	0.004	73.750	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.050	-0.023	67.539	0.051	0.051	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.009	0.003	72.098	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.849	0.909	71.530	-4.447	-4.447	0.000	0.000	0.000	0.000
202	A	234	TRP	0	0.069	0.022	67.901	0.069	0.069	0.000	0.000	0.000	0.000
203	A	235	VAL	0	-0.003	0.007	65.151	0.027	0.027	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.024	-0.012	62.710	0.013	0.013	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.010	0.011	58.885	0.083	0.083	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.003	-0.010	59.177	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	239	ALA	0	-0.015	-0.003	56.563	0.112	0.112	0.000	0.000	0.000	0.000
208	A	240	TRP	0	0.034	0.006	56.480	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	241	GLN	0	-0.024	-0.021	56.365	0.031	0.031	0.000	0.000	0.000	0.000
210	A	242	PRO	0	0.023	0.008	52.307	0.005	0.005	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.024	-0.033	53.430	0.006	0.006	0.000	0.000	0.000	0.000
212	A	244	HIS	0	-0.038	-0.025	50.851	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	245	LEU	0	-0.061	-0.029	53.834	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	246	TRP	0	-0.067	-0.018	56.794	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.871	0.910	59.750	-4.947	-4.947	0.000	0.000	0.000	0.000
216	A	248	ASP	-1	-0.772	-0.881	62.751	4.854	4.854	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.023	0.026	65.088	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.061	-0.031	65.220	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	251	ALA	0	0.024	0.035	61.269	0.063	0.063	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.749	0.829	61.116	-5.075	-5.075	0.000	0.000	0.000	0.000
221	A	253	LEU	0	0.004	0.015	60.666	0.103	0.103	0.000	0.000	0.000	0.000
222	A	254	ALA	0	0.004	0.011	60.514	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	255	SER	0	-0.005	-0.012	61.663	0.054	0.054	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.026	0.022	61.928	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	257	SER	0	0.065	0.028	63.950	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	258	LYS	1	0.941	0.981	66.893	-4.617	-4.617	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.805	-0.879	68.720	4.525	4.525	0.000	0.000	0.000	0.000
228	A	260	CYS	0	-0.086	-0.019	67.814	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	261	THR	0	-0.031	-0.035	67.704	0.019	0.019	0.000	0.000	0.000	0.000
230	A	262	VAL	0	0.005	-0.008	62.188	0.060	0.060	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.846	0.951	65.462	-4.503	-4.503	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.051	0.019	63.060	0.078	0.078	0.000	0.000	0.000	0.000
233	A	265	TRP	0	-0.012	-0.020	65.269	-0.140	-0.140	0.000	0.000	0.000	0.000
234	A	266	LEU	0	0.006	0.003	65.539	0.087	0.087	0.000	0.000	0.000	0.000
235	A	267	VAL	0	0.001	0.001	63.286	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	268	ASN	0	0.025	0.003	66.359	0.009	0.009	0.000	0.000	0.000	0.000
237	A	269	THR	0	-0.024	-0.023	68.774	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	270	GLY	0	0.034	0.031	70.368	-0.067	-0.067	0.000	0.000	0.000	0.000
239	A	271	ARG	1	0.920	0.972	70.855	-4.497	-4.497	0.000	0.000	0.000	0.000
240	A	272	THR	0	-0.018	-0.006	69.795	0.048	0.048	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.857	-0.890	65.943	4.797	4.797	0.000	0.000	0.000	0.000
242	A	274	HIS	0	0.028	0.004	65.930	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	275	VAL	0	0.002	-0.013	68.508	0.021	0.021	0.000	0.000	0.000	0.000
244	A	276	LEU	0	0.017	0.044	62.461	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	277	SER	0	0.009	-0.016	66.572	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	278	GLY	0	0.043	0.003	67.327	0.006	0.006	0.000	0.000	0.000	0.000
247	A	279	HIS	0	-0.029	0.003	61.510	0.027	0.027	0.000	0.000	0.000	0.000
248	A	280	LYS	1	0.838	0.898	66.767	-4.648	-4.648	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.060	0.030	67.266	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.010	0.005	65.144	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	VAL	0	-0.035	-0.001	61.801	0.063	0.063	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.021	-0.022	59.906	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	285	CYS	0	-0.065	-0.018	56.398	0.073	0.073	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.042	0.004	57.578	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	287	LYS	1	0.809	0.902	50.434	-6.146	-6.146	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.005	-0.028	54.335	-0.134	-0.134	0.000	0.000	0.000	0.000
257	A	289	GLY	0	0.013	0.017	51.526	0.086	0.086	0.000	0.000	0.000	0.000
258	A	290	GLY	0	0.005	-0.024	50.101	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.026	-0.039	50.141	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	292	ASP	-1	-0.812	-0.880	52.721	5.394	5.394	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.006	0.014	52.979	-0.127	-0.127	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.001	-0.003	55.645	0.055	0.055	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.012	-0.014	51.576	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	296	THR	0	0.008	-0.018	56.452	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	297	GLY	0	0.051	0.018	57.782	0.069	0.069	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.019	-0.006	58.813	-0.077	-0.077	0.000	0.000	0.000	0.000
267	A	299	HIS	0	0.003	-0.016	61.521	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.754	-0.823	63.375	4.976	4.976	0.000	0.000	0.000	0.000
269	A	301	ARG	1	0.856	0.939	60.828	-5.134	-5.134	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.070	-0.054	59.777	0.075	0.075	0.000	0.000	0.000	0.000
271	A	303	VAL	0	-0.002	-0.011	54.240	0.014	0.014	0.000	0.000	0.000	0.000
272	A	304	ARG	1	0.794	0.900	57.681	-5.012	-5.012	0.000	0.000	0.000	0.000
273	A	305	VAL	0	0.023	0.012	54.579	0.070	0.070	0.000	0.000	0.000	0.000
274	A	306	TRP	0	-0.006	-0.023	57.823	-0.132	-0.132	0.000	0.000	0.000	0.000
275	A	307	ASP	-1	-0.752	-0.867	58.935	5.335	5.335	0.000	0.000	0.000	0.000
276	A	308	ALA	0	0.003	0.009	59.715	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.013	-0.001	60.709	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.844	0.906	61.529	-5.250	-5.250	0.000	0.000	0.000	0.000
279	A	311	GLY	0	0.015	0.024	64.672	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.012	-0.004	63.603	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.052	-0.031	61.754	0.084	0.084	0.000	0.000	0.000	0.000
282	A	314	VAL	0	-0.034	-0.009	57.919	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	315	HIS	0	0.027	0.014	54.770	0.014	0.014	0.000	0.000	0.000	0.000
284	A	316	ASN	0	0.007	-0.016	58.598	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	317	PHE	0	0.043	0.035	53.076	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	318	THR	0	0.014	-0.013	57.498	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.006	0.013	54.659	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	320	HIS	0	-0.006	0.026	53.213	0.095	0.095	0.000	0.000	0.000	0.000
289	A	321	GLY	0	0.054	0.023	57.058	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	322	HIS	0	-0.014	-0.004	58.779	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	323	TRP	0	-0.014	-0.013	59.848	0.038	0.038	0.000	0.000	0.000	0.000
292	A	324	VAL	0	0.019	0.022	55.976	0.095	0.095	0.000	0.000	0.000	0.000
293	A	325	ASN	0	-0.012	-0.004	56.751	-0.147	-0.147	0.000	0.000	0.000	0.000
294	A	326	HIS	0	-0.008	0.008	52.796	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	327	ILE	0	0.009	-0.002	51.887	0.028	0.028	0.000	0.000	0.000	0.000
296	A	328	ALA	0	-0.043	-0.011	47.894	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	329	LEU	0	0.046	0.015	47.893	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	330	SER	0	-0.020	-0.013	42.482	0.041	0.041	0.000	0.000	0.000	0.000
299	A	331	SER	0	0.009	-0.016	43.155	0.147	0.147	0.000	0.000	0.000	0.000
300	A	332	ASP	-1	-0.755	-0.873	45.664	6.412	6.412	0.000	0.000	0.000	0.000
301	A	333	HIS	0	0.005	-0.001	43.191	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	334	VAL	0	0.001	0.006	42.448	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	335	LEU	0	-0.019	-0.003	45.257	-0.089	-0.089	0.000	0.000	0.000	0.000
304	A	336	ARG	1	0.758	0.843	47.621	-6.628	-6.628	0.000	0.000	0.000	0.000
305	A	337	THR	0	-0.026	-0.030	46.549	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.028	0.019	49.149	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	339	TYR	0	0.054	0.039	48.031	0.115	0.115	0.000	0.000	0.000	0.000
308	A	340	HIS	0	0.006	0.013	47.328	0.196	0.196	0.000	0.000	0.000	0.000
309	A	341	ASP	-1	-0.800	-0.885	42.184	7.458	7.458	0.000	0.000	0.000	0.000
310	A	342	HIS	0	0.055	0.024	37.776	-0.178	-0.178	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.003	-0.011	40.112	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	344	LYS	1	0.851	0.921	41.776	-7.593	-7.593	0.000	0.000	0.000	0.000
313	A	345	GLU	-1	-0.892	-0.936	42.279	7.356	7.356	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.037	-0.023	46.451	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	347	PRO	0	-0.010	-0.004	48.646	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.037	0.024	50.976	-0.102	-0.102	0.000	0.000	0.000	0.000
317	A	349	THR	0	-0.029	-0.045	54.350	-0.130	-0.130	0.000	0.000	0.000	0.000
318	A	350	GLU	-1	-0.792	-0.869	55.040	5.672	5.672	0.000	0.000	0.000	0.000
319	A	351	GLU	-1	-0.893	-0.950	55.597	5.571	5.571	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.787	-0.865	51.138	6.237	6.237	0.000	0.000	0.000	0.000
321	A	353	ARG	1	0.787	0.897	50.739	-5.665	-5.665	0.000	0.000	0.000	0.000
322	A	354	ARG	1	0.871	0.929	51.281	-5.509	-5.509	0.000	0.000	0.000	0.000
323	A	355	ALA	0	-0.010	0.008	49.565	0.075	0.075	0.000	0.000	0.000	0.000
324	A	356	LYS	1	0.863	0.925	44.394	-7.005	-7.005	0.000	0.000	0.000	0.000
325	A	357	ALA	0	-0.017	-0.007	46.571	0.129	0.129	0.000	0.000	0.000	0.000
326	A	358	LYS	1	0.893	0.925	47.792	-6.317	-6.317	0.000	0.000	0.000	0.000
327	A	359	GLU	-1	-0.887	-0.927	42.700	7.646	7.646	0.000	0.000	0.000	0.000
328	A	360	ARG	1	0.868	0.923	42.841	-6.911	-6.911	0.000	0.000	0.000	0.000
329	A	361	PHE	0	-0.023	-0.001	43.062	0.115	0.115	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.850	-0.919	44.084	6.905	6.905	0.000	0.000	0.000	0.000
331	A	363	LYS	1	0.833	0.908	38.561	-7.783	-7.783	0.000	0.000	0.000	0.000
332	A	364	ALA	0	0.002	0.013	39.042	0.210	0.210	0.000	0.000	0.000	0.000
333	A	365	ALA	0	-0.050	-0.021	40.702	0.032	0.032	0.000	0.000	0.000	0.000
334	A	366	LYS	1	0.854	0.921	40.617	-7.438	-7.438	0.000	0.000	0.000	0.000
335	A	367	ILE	0	-0.012	0.001	38.350	0.199	0.199	0.000	0.000	0.000	0.000
336	A	368	LYS	1	0.840	0.897	38.139	-8.171	-8.171	0.000	0.000	0.000	0.000
337	A	369	GLY	0	0.020	0.021	38.943	-0.112	-0.112	0.000	0.000	0.000	0.000
338	A	370	LYS	1	0.884	0.945	40.234	-7.030	-7.030	0.000	0.000	0.000	0.000
339	A	371	VAL	0	0.004	-0.003	43.390	0.108	0.108	0.000	0.000	0.000	0.000
340	A	372	ALA	0	-0.022	-0.018	44.194	-0.158	-0.158	0.000	0.000	0.000	0.000
341	A	373	GLU	-1	-0.719	-0.830	44.724	6.522	6.522	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.885	0.957	40.050	-7.712	-7.712	0.000	0.000	0.000	0.000
343	A	375	LEU	0	-0.009	0.000	46.082	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	376	VAL	0	-0.020	-0.005	46.174	0.062	0.062	0.000	0.000	0.000	0.000
345	A	377	SER	0	0.008	-0.011	48.452	-0.061	-0.061	0.000	0.000	0.000	0.000
346	A	378	ALA	0	0.021	0.003	50.842	0.091	0.091	0.000	0.000	0.000	0.000
347	A	379	SER	0	0.005	-0.032	52.631	-0.090	-0.090	0.000	0.000	0.000	0.000
348	A	380	ASP	-1	-0.775	-0.867	55.171	5.419	5.419	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.794	-0.870	55.443	5.635	5.635	0.000	0.000	0.000	0.000
350	A	382	PHE	0	-0.042	-0.016	52.182	0.035	0.035	0.000	0.000	0.000	0.000
351	A	383	THR	0	-0.047	-0.002	51.043	0.173	0.173	0.000	0.000	0.000	0.000
352	A	384	MET	0	-0.017	-0.016	46.281	-0.061	-0.061	0.000	0.000	0.000	0.000
353	A	385	TYR	0	-0.046	-0.040	48.702	0.065	0.065	0.000	0.000	0.000	0.000
354	A	386	LEU	0	0.006	0.019	42.389	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	387	TRP	0	-0.002	-0.019	46.954	-0.054	-0.054	0.000	0.000	0.000	0.000
356	A	388	ASP	-1	-0.710	-0.853	44.841	7.013	7.013	0.000	0.000	0.000	0.000
357	A	389	PRO	0	0.013	-0.006	47.697	-0.049	-0.049	0.000	0.000	0.000	0.000
358	A	390	THR	0	-0.040	-0.005	47.615	-0.149	-0.149	0.000	0.000	0.000	0.000
359	A	391	ASN	0	-0.077	-0.054	44.585	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	392	ASN	0	0.002	0.006	45.650	0.088	0.088	0.000	0.000	0.000	0.000
361	A	393	GLY	0	0.006	0.015	49.110	-0.119	-0.119	0.000	0.000	0.000	0.000
362	A	394	SER	0	-0.016	-0.024	52.475	0.061	0.061	0.000	0.000	0.000	0.000
363	A	395	LYS	1	0.940	0.978	50.536	-5.993	-5.993	0.000	0.000	0.000	0.000
364	A	396	PRO	0	-0.028	-0.008	49.154	0.068	0.068	0.000	0.000	0.000	0.000
365	A	397	VAL	0	-0.032	-0.016	43.038	0.019	0.019	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.004	0.008	43.559	0.108	0.108	0.000	0.000	0.000	0.000
367	A	399	ARG	1	0.939	0.967	45.701	-6.321	-6.321	0.000	0.000	0.000	0.000
368	A	400	LEU	0	-0.028	0.019	43.508	0.075	0.075	0.000	0.000	0.000	0.000
369	A	401	LEU	0	0.013	-0.012	45.545	-0.173	-0.173	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.067	0.018	45.289	0.171	0.171	0.000	0.000	0.000	0.000
371	A	403	HIS	0	-0.066	-0.023	46.588	0.155	0.155	0.000	0.000	0.000	0.000
372	A	404	GLN	0	-0.013	-0.020	48.288	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	405	ASN	0	0.014	0.009	51.117	-0.173	-0.173	0.000	0.000	0.000	0.000
374	A	406	LYS	1	0.807	0.878	52.327	-5.259	-5.259	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.028	0.013	49.408	0.051	0.051	0.000	0.000	0.000	0.000
376	A	408	ASN	0	-0.053	-0.028	51.485	-0.202	-0.202	0.000	0.000	0.000	0.000
377	A	409	HIS	0	0.041	0.026	49.071	0.054	0.054	0.000	0.000	0.000	0.000
378	A	410	VAL	0	0.032	0.005	46.303	0.101	0.101	0.000	0.000	0.000	0.000
379	A	411	GLN	0	-0.063	-0.024	44.958	-0.094	-0.094	0.000	0.000	0.000	0.000
380	A	412	PHE	0	0.021	0.020	41.702	0.166	0.166	0.000	0.000	0.000	0.000
381	A	413	SER	0	-0.030	-0.025	37.525	-0.125	-0.125	0.000	0.000	0.000	0.000
382	A	414	PRO	0	-0.023	-0.029	38.891	-0.100	-0.100	0.000	0.000	0.000	0.000
383	A	415	ASP	-1	-0.746	-0.785	35.144	8.675	8.675	0.000	0.000	0.000	0.000
384	A	416	GLY	0	0.005	0.006	37.985	0.032	0.032	0.000	0.000	0.000	0.000
385	A	417	THR	0	-0.042	-0.045	33.644	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	418	LEU	0	-0.026	-0.025	33.818	0.048	0.048	0.000	0.000	0.000	0.000
387	A	419	ILE	0	0.002	0.005	37.873	-0.198	-0.198	0.000	0.000	0.000	0.000
388	A	420	ALA	0	0.010	0.011	40.533	0.153	0.153	0.000	0.000	0.000	0.000
389	A	421	SER	0	0.027	0.004	42.380	-0.114	-0.114	0.000	0.000	0.000	0.000
390	A	422	ALA	0	0.009	0.016	45.206	0.124	0.124	0.000	0.000	0.000	0.000
391	A	423	GLY	0	0.064	0.023	47.646	-0.122	-0.122	0.000	0.000	0.000	0.000
392	A	424	TRP	0	0.002	-0.019	50.386	0.003	0.003	0.000	0.000	0.000	0.000
393	A	425	ASP	-1	-0.766	-0.841	48.429	6.494	6.494	0.000	0.000	0.000	0.000
394	A	426	ASN	0	0.008	0.019	49.118	0.061	0.061	0.000	0.000	0.000	0.000
395	A	427	SER	0	-0.033	-0.031	44.791	0.203	0.203	0.000	0.000	0.000	0.000
396	A	428	THR	0	0.034	0.001	42.448	-0.130	-0.130	0.000	0.000	0.000	0.000
397	A	429	LYS	1	0.791	0.912	41.215	-6.770	-6.770	0.000	0.000	0.000	0.000
398	A	430	LEU	0	0.006	0.003	36.196	-0.037	-0.037	0.000	0.000	0.000	0.000
399	A	431	TRP	0	-0.010	-0.025	38.624	0.089	0.089	0.000	0.000	0.000	0.000
400	A	432	ASN	0	0.026	0.001	35.619	0.072	0.072	0.000	0.000	0.000	0.000
401	A	433	ALA	0	-0.028	-0.002	37.542	-0.231	-0.231	0.000	0.000	0.000	0.000
402	A	434	ARG	1	0.808	0.867	33.238	-9.195	-9.195	0.000	0.000	0.000	0.000
403	A	435	ASP	-1	-0.786	-0.887	36.798	8.325	8.325	0.000	0.000	0.000	0.000
404	A	436	GLY	0	0.015	-0.001	39.935	-0.121	-0.121	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.865	0.934	35.325	-8.664	-8.664	0.000	0.000	0.000	0.000
406	A	438	PHE	0	0.015	-0.001	38.396	0.101	0.101	0.000	0.000	0.000	0.000
407	A	439	ILE	0	-0.023	-0.003	33.239	0.183	0.183	0.000	0.000	0.000	0.000
408	A	440	LYS	1	0.852	0.928	31.563	-9.384	-9.384	0.000	0.000	0.000	0.000
409	A	441	ASN	0	0.016	0.004	36.936	-0.340	-0.340	0.000	0.000	0.000	0.000
410	A	442	LEU	0	-0.020	0.003	37.182	0.255	0.255	0.000	0.000	0.000	0.000
411	A	443	ARG	1	0.855	0.907	40.352	-7.126	-7.126	0.000	0.000	0.000	0.000
412	A	444	GLY	0	0.071	0.022	41.429	0.192	0.192	0.000	0.000	0.000	0.000
413	A	445	HIS	0	-0.034	-0.012	43.976	0.006	0.006	0.000	0.000	0.000	0.000
414	A	446	VAL	0	-0.029	-0.017	47.187	0.040	0.040	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.005	0.000	50.164	-0.143	-0.143	0.000	0.000	0.000	0.000
416	A	448	PRO	0	-0.035	-0.009	51.271	0.130	0.130	0.000	0.000	0.000	0.000
417	A	449	VAL	0	-0.019	0.008	47.092	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	450	TYR	0	0.030	0.014	50.468	-0.026	-0.026	0.000	0.000	0.000	0.000
419	A	451	GLN	0	-0.038	-0.025	50.462	0.014	0.014	0.000	0.000	0.000	0.000
420	A	452	CYS	0	-0.088	-0.045	44.918	0.122	0.122	0.000	0.000	0.000	0.000
421	A	453	ALA	0	0.050	0.025	45.033	-0.095	-0.095	0.000	0.000	0.000	0.000
422	A	454	TRP	0	0.009	-0.008	36.579	0.238	0.238	0.000	0.000	0.000	0.000
423	A	455	SER	0	-0.024	-0.024	36.865	-0.135	-0.135	0.000	0.000	0.000	0.000
424	A	456	ALA	0	0.080	0.024	39.304	0.094	0.094	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.756	-0.855	34.233	9.114	9.114	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.016	-0.040	34.537	0.176	0.176	0.000	0.000	0.000	0.000
427	A	459	ARG	1	0.734	0.854	29.231	-9.949	-9.949	0.000	0.000	0.000	0.000
428	A	460	LEU	0	-0.031	-0.015	33.864	0.240	0.240	0.000	0.000	0.000	0.000
429	A	461	VAL	0	0.027	0.024	36.701	-0.111	-0.111	0.000	0.000	0.000	0.000
430	A	462	VAL	0	-0.020	-0.002	40.149	0.100	0.100	0.000	0.000	0.000	0.000
431	A	463	THR	0	0.016	-0.008	43.212	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	464	GLY	0	0.059	0.031	46.129	0.025	0.025	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.032	-0.014	49.563	-0.069	-0.069	0.000	0.000	0.000	0.000
434	A	466	LYS	1	0.897	0.916	51.843	-5.478	-5.478	0.000	0.000	0.000	0.000
435	A	467	ASP	-1	-0.740	-0.843	49.873	6.321	6.321	0.000	0.000	0.000	0.000
436	A	468	CYS	0	-0.040	0.007	53.078	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	469	THR	0	-0.055	-0.048	48.528	0.084	0.084	0.000	0.000	0.000	0.000
438	A	470	LEU	0	0.026	0.001	46.709	-0.041	-0.041	0.000	0.000	0.000	0.000
439	A	471	LYS	1	0.766	0.880	43.156	-6.797	-6.797	0.000	0.000	0.000	0.000
440	A	472	VAL	0	0.016	0.014	38.903	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	473	TRP	0	0.011	-0.006	37.850	0.230	0.230	0.000	0.000	0.000	0.000
442	A	474	ASN	0	0.017	0.002	30.173	0.100	0.100	0.000	0.000	0.000	0.000
443	A	475	VAL	0	0.064	0.035	33.862	0.120	0.120	0.000	0.000	0.000	0.000
444	A	476	ARG	1	0.912	0.959	28.714	-10.121	-10.121	0.000	0.000	0.000	0.000
445	A	477	THR	0	0.029	0.002	27.955	0.043	0.043	0.000	0.000	0.000	0.000
446	A	478	GLY	0	0.011	0.019	30.314	-0.010	-0.010	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.845	0.908	31.702	-9.593	-9.593	0.000	0.000	0.000	0.000
448	A	480	LEU	0	0.030	0.024	35.153	0.003	0.003	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.067	-0.041	35.576	0.237	0.237	0.000	0.000	0.000	0.000
450	A	482	MET	0	-0.007	0.001	36.855	0.030	0.030	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.802	-0.890	40.302	6.943	6.943	0.000	0.000	0.000	0.000
452	A	484	LEU	0	-0.017	0.002	43.723	0.012	0.012	0.000	0.000	0.000	0.000
453	A	485	PRO	0	0.041	0.019	46.801	-0.142	-0.142	0.000	0.000	0.000	0.000
454	A	486	GLY	0	0.024	0.001	50.089	0.044	0.044	0.000	0.000	0.000	0.000
455	A	487	HIS	0	-0.034	0.005	52.756	0.025	0.025	0.000	0.000	0.000	0.000
456	A	488	GLU	-1	-0.765	-0.850	55.512	5.463	5.463	0.000	0.000	0.000	0.000
457	A	489	ASP	-1	-0.794	-0.886	58.107	5.147	5.147	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.821	-0.875	56.691	5.411	5.411	0.000	0.000	0.000	0.000
459	A	491	VAL	0	-0.021	0.005	52.093	-0.068	-0.068	0.000	0.000	0.000	0.000
460	A	492	TYR	0	-0.069	-0.074	54.772	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	493	ALA	0	-0.016	-0.005	53.574	0.013	0.013	0.000	0.000	0.000	0.000
462	A	494	VAL	0	0.020	-0.007	48.056	0.000	0.000	0.000	0.000	0.000	0.000
463	A	495	ASP	-1	-0.746	-0.831	48.576	6.469	6.469	0.000	0.000	0.000	0.000
464	A	496	TRP	0	-0.038	-0.042	39.422	0.116	0.116	0.000	0.000	0.000	0.000
465	A	497	ALA	0	-0.019	0.013	45.909	-0.042	-0.042	0.000	0.000	0.000	0.000
466	A	498	ALA	0	0.020	-0.002	44.413	0.178	0.178	0.000	0.000	0.000	0.000
467	A	499	ASP	-1	-0.752	-0.866	43.188	7.115	7.115	0.000	0.000	0.000	0.000
468	A	500	GLY	0	-0.033	-0.019	40.847	0.215	0.215	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.936	-0.955	41.856	7.718	7.718	0.000	0.000	0.000	0.000
470	A	502	LEU	0	-0.068	-0.035	43.467	-0.028	-0.028	0.000	0.000	0.000	0.000
471	A	503	VAL	0	-0.021	0.000	44.163	0.036	0.036	0.000	0.000	0.000	0.000
472	A	504	ALA	0	0.000	-0.007	46.902	-0.089	-0.089	0.000	0.000	0.000	0.000
473	A	505	SER	0	0.014	-0.020	50.342	0.111	0.111	0.000	0.000	0.000	0.000
474	A	506	GLY	0	0.030	0.008	52.708	-0.087	-0.087	0.000	0.000	0.000	0.000
475	A	507	GLY	0	0.057	0.030	55.968	0.075	0.075	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.816	0.893	58.476	-5.242	-5.242	0.000	0.000	0.000	0.000
477	A	509	ASP	-1	-0.746	-0.853	58.195	5.428	5.428	0.000	0.000	0.000	0.000
478	A	510	LYS	1	0.823	0.927	61.197	-5.056	-5.056	0.000	0.000	0.000	0.000
479	A	511	ALA	0	-0.041	-0.018	59.676	-0.043	-0.043	0.000	0.000	0.000	0.000
480	A	512	VAL	0	0.037	0.026	55.722	0.099	0.099	0.000	0.000	0.000	0.000
481	A	513	ARG	1	0.754	0.871	52.714	-5.750	-5.750	0.000	0.000	0.000	0.000
482	A	514	THR	0	0.031	0.013	50.381	0.037	0.037	0.000	0.000	0.000	0.000
483	A	515	TRP	0	0.012	0.000	46.585	0.015	0.015	0.000	0.000	0.000	0.000
484	A	516	ARG	1	1.017	1.012	44.689	-6.674	-6.674	0.000	0.000	0.000	0.000
485	A	517	ASN	0	0.008	0.019	37.601	-0.143	-0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASP)