FMO DATABASE

FMODB ID: G68Z1

Calculation Name: 5WWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TEA1

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8703432.956748
FMO2-HF: Nuclear repulsion	8522090.359697
FMO2-HF: Total energy	-181342.597051
FMO2-MP2: Total energy	-181866.059763

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-59.787	-67.26	39.386	-15.734	-16.176	-0.038

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.015

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	4	PHE	0	0.013	0.014	3.448	0.104	1.706	-0.005	-0.742	-0.855	0.000
4	A	5	PRO	0	0.033	0.014	4.413	3.117	3.166	-0.001	-0.020	-0.028	0.000
5	A	6	LYS	1	0.837	0.919	6.526	-1.207	-1.207	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.012	0.008	8.427	-0.408	-0.408	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.019	-0.018	10.814	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.010	0.006	13.860	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.839	0.900	16.683	-0.287	-0.287	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.048	0.008	20.076	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.740	-0.822	21.053	0.316	0.316	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.024	0.010	18.837	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.858	-0.925	15.015	1.085	1.085	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.023	-0.028	18.588	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.038	0.030	21.697	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.006	-0.013	16.882	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.799	0.901	16.988	-0.897	-0.897	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.921	-0.974	20.088	0.361	0.361	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.027	-0.007	22.575	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.005	-0.017	16.703	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.084	-0.013	20.006	0.040	0.040	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.007	-0.007	22.453	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	24	LYS	1	1.003	0.975	25.703	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.790	-0.858	27.447	0.254	0.254	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.008	0.007	20.936	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.041	-0.025	23.616	0.013	0.013	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.052	-0.040	25.141	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.039	-0.015	25.174	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.020	-0.003	19.604	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.059	0.043	22.942	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.942	0.956	22.131	-0.474	-0.474	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.016	-0.003	20.128	0.037	0.037	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.771	-0.845	16.881	0.938	0.938	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.009	0.013	16.878	0.104	0.104	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.845	-0.941	17.087	0.830	0.830	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.859	0.898	11.970	-1.010	-1.010	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.838	0.925	12.395	-0.558	-0.558	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.019	0.005	12.640	0.142	0.142	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.751	-0.881	11.484	1.535	1.535	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.060	-0.037	7.701	0.592	0.592	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.002	0.001	7.963	0.454	0.454	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.011	-0.006	9.383	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.802	0.898	1.966	-28.998	-34.501	13.089	-4.133	-3.452	0.051
44	A	45	HIS	0	-0.024	-0.032	4.849	1.186	1.308	-0.001	-0.005	-0.116	0.000
45	A	46	LEU	0	0.021	0.017	6.144	-0.719	-0.719	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.018	-0.033	5.605	-0.512	-0.512	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.025	-0.001	2.099	-5.934	-8.131	8.951	-2.637	-4.118	-0.026
48	A	49	PRO	0	0.013	0.001	5.995	0.339	0.339	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.042	-0.004	7.976	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.030	-0.044	7.812	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.038	0.014	9.658	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.003	0.013	13.491	0.079	0.079	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.039	-0.033	16.232	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.010	-0.008	19.345	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.883	0.955	22.952	0.109	0.109	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.006	-0.013	26.292	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.057	-0.045	29.220	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.028	-0.005	32.452	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.013	0.014	34.699	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.060	-0.021	36.286	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.031	-0.014	34.158	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.036	0.019	34.474	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.048	0.009	28.336	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.008	0.000	29.669	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.040	0.026	31.200	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.046	0.014	28.396	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.913	0.956	24.926	0.286	0.286	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.022	-0.014	27.457	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.045	0.022	29.514	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.008	-0.009	24.206	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.032	-0.014	24.124	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.856	-0.923	26.221	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.895	-0.931	25.089	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.022	-0.017	20.099	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.020	0.006	23.431	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.888	0.933	25.778	0.274	0.274	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.053	-0.034	22.144	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.038	-0.040	17.594	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.065	-0.033	21.868	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.058	0.041	25.188	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.078	-0.031	17.049	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.002	-0.002	20.765	0.050	0.050	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.001	-0.001	16.585	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.005	0.002	17.186	0.063	0.063	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.050	0.023	19.215	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.044	-0.026	18.310	0.050	0.050	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.032	-0.026	21.853	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.023	-0.028	20.856	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.041	-0.010	23.369	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.831	-0.925	24.642	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.025	-0.009	23.372	0.016	0.016	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.041	0.017	26.433	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.776	-0.874	28.950	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.021	-0.009	22.386	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.017	-0.002	23.183	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.042	-0.031	17.948	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.012	0.008	17.092	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.003	0.020	12.908	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.026	-0.012	10.438	0.054	0.054	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.003	0.008	9.896	-0.335	-0.335	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.001	0.014	8.044	0.349	0.349	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.025	0.005	2.620	-0.723	-0.268	0.367	-0.192	-0.629	0.000
103	A	104	ARG	1	0.937	0.949	5.940	0.973	0.973	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.818	0.883	3.981	5.776	5.881	0.000	-0.019	-0.085	0.000
105	A	106	ASN	0	0.020	0.013	9.070	0.057	0.057	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.026	0.002	12.168	0.121	0.121	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.936	0.972	14.544	0.394	0.394	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.959	0.989	13.420	0.517	0.517	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.013	-0.013	18.607	0.026	0.026	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.022	0.000	22.136	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.062	0.000	24.785	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.751	-0.847	20.805	-0.209	-0.209	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.041	0.006	21.732	0.031	0.031	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.014	-0.006	20.178	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.046	0.023	18.791	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.038	0.019	19.855	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.020	0.007	16.823	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.034	0.021	16.616	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.003	-0.006	18.294	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.020	0.004	15.822	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.010	-0.023	13.508	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.009	0.011	14.436	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.001	0.005	14.620	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.073	-0.036	9.446	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.855	0.913	11.536	0.418	0.418	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.044	0.029	14.283	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.048	-0.004	16.607	0.044	0.044	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.065	0.036	18.357	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.010	-0.011	20.248	0.023	0.023	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.014	-0.042	22.403	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.022	0.009	25.852	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.014	-0.013	28.099	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.002	0.003	24.261	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.010	0.013	24.007	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.036	-0.018	23.399	0.017	0.017	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.027	-0.032	25.107	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.032	0.011	25.069	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.026	0.017	26.021	0.019	0.019	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.025	0.001	28.413	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.016	0.007	28.504	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.020	0.001	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.871	0.921	30.779	0.141	0.141	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.025	0.029	30.533	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.033	0.013	30.060	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.862	-0.919	27.794	-0.198	-0.198	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.030	0.010	22.939	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.030	-0.021	22.541	0.012	0.012	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.006	-0.005	18.356	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.003	-0.001	17.497	0.064	0.064	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.034	-0.042	15.975	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.046	0.027	14.485	0.040	0.040	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.717	-0.856	16.302	0.099	0.099	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.018	-0.021	12.645	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.920	0.964	16.132	-0.381	-0.381	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.000	0.026	19.154	0.007	0.007	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.787	0.855	21.988	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.030	0.009	23.036	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.956	0.976	24.898	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.911	0.947	28.506	0.065	0.065	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.036	0.027	29.365	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.022	0.007	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.881	0.931	29.470	0.036	0.036	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.936	-0.953	27.180	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.016	-0.034	20.348	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.878	-0.929	23.691	0.059	0.059	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.010	0.018	21.474	0.025	0.025	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.045	-0.041	14.862	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.862	0.926	16.877	0.113	0.113	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.029	-0.016	10.390	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.027	-0.010	11.674	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.001	0.002	11.388	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.044	0.016	12.829	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.038	-0.024	14.542	0.123	0.123	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.071	0.029	18.195	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.019	0.006	21.067	0.021	0.021	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.001	-0.016	24.910	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.795	-0.876	27.057	-0.231	-0.231	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.006	-0.001	29.754	0.016	0.016	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.027	-0.046	30.561	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.837	0.902	29.773	0.083	0.083	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.912	0.954	32.149	0.084	0.084	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.794	-0.873	34.336	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.004	0.009	28.782	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.022	-0.020	28.565	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.046	-0.002	34.688	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.003	0.005	38.371	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.009	0.000	36.778	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.032	0.033	36.414	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.821	-0.885	35.133	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.039	-0.029	32.457	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.798	0.866	31.837	0.077	0.077	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.063	0.039	30.628	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.023	-0.001	25.085	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.011	-0.006	26.361	0.019	0.019	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.035	-0.025	22.266	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.889	0.921	22.773	0.251	0.251	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.029	-0.004	15.757	0.016	0.016	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.004	-0.011	19.222	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.924	-0.954	15.927	-0.689	-0.689	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.009	0.016	13.403	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.000	-0.015	7.431	-0.105	-0.105	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.049	0.004	3.937	-0.590	-0.387	0.001	-0.046	-0.159	0.000
203	A	204	LEU	0	-0.034	-0.005	10.055	0.240	0.240	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.032	0.018	13.453	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.016	-0.011	15.095	0.032	0.032	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.022	-0.022	18.886	0.028	0.028	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.028	-0.036	19.591	0.029	0.029	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.872	-0.891	23.188	-0.206	-0.206	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.040	-0.001	25.691	0.025	0.025	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.014	0.009	25.040	0.012	0.012	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.003	-0.005	28.458	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.038	0.017	30.188	0.006	0.006	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.959	0.989	31.232	0.117	0.117	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.000	-0.008	31.651	0.007	0.007	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.011	0.011	25.838	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.026	0.015	25.979	0.016	0.016	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.013	0.009	19.120	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.004	-0.009	22.033	0.017	0.017	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.013	0.014	17.201	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.064	0.039	18.751	0.037	0.037	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.040	0.031	18.517	0.007	0.007	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.001	-0.014	21.466	0.019	0.019	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.003	0.013	23.403	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.010	-0.001	23.606	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.002	0.000	25.391	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.009	-0.014	27.786	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.032	-0.026	28.785	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.033	-0.010	27.928	0.005	0.005	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.013	-0.013	31.057	0.007	0.007	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.012	0.010	33.711	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.007	0.003	35.075	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.021	-0.024	38.101	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.032	-0.024	40.838	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.012	-0.003	43.391	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.836	-0.900	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.843	0.914	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.015	-0.024	37.313	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.020	0.011	38.651	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.770	-0.877	33.461	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.005	-0.004	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.113	-0.065	31.091	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.064	0.065	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.036	0.010	31.135	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.022	-0.025	27.376	0.009	0.009	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.086	0.031	30.499	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.024	0.002	27.896	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.810	0.885	24.501	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.024	-0.011	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.003	-0.016	31.860	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.090	-0.025	27.909	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.037	0.004	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.063	0.032	34.760	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.015	-0.008	34.004	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.036	-0.009	32.065	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.030	0.012	36.087	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.062	-0.042	38.332	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.738	-0.829	40.041	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.034	-0.006	41.627	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.055	0.020	43.768	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.792	-0.862	44.041	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.000	-0.006	37.342	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.023	0.003	40.349	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.027	0.015	36.465	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.017	0.005	36.808	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.794	-0.897	32.585	0.018	0.018	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.874	0.941	35.183	-0.055	-0.055	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.039	-0.018	32.420	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.110	0.040	36.064	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.016	-0.001	35.025	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.785	0.883	29.192	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.063	0.020	33.728	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.822	-0.893	36.654	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.816	0.920	30.814	0.087	0.087	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.031	0.020	33.785	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.877	0.923	35.089	0.020	0.020	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.006	-0.004	34.928	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.022	-0.020	30.644	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.051	0.026	34.289	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.021	0.025	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.056	-0.030	32.776	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.053	-0.035	31.470	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.010	0.014	35.827	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.061	-0.027	36.068	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.083	-0.074	39.693	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.025	-0.024	41.313	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.055	-0.021	36.487	0.004	0.004	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.833	0.901	40.607	0.011	0.011	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.014	-0.005	38.462	0.004	0.004	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.025	0.005	40.026	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.060	-0.031	39.567	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.055	0.018	39.664	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.785	-0.868	39.087	0.054	0.054	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.101	0.047	37.669	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.135	-0.094	37.416	0.003	0.003	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.846	0.906	39.772	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.035	0.030	41.320	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.019	0.007	43.352	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	LYN	0	-0.003	0.011	46.204	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.046	-0.038	48.503	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.898	-0.936	52.077	0.023	0.023	0.000	0.000	0.000	0.000
301	A	302	MET	0	-0.065	-0.044	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.042	-0.021	54.996	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.728	-0.858	52.843	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.993	-1.004	54.484	0.011	0.011	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.123	-0.062	54.992	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.919	-0.959	53.562	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.045	-0.019	50.318	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.938	-0.977	47.505	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.080	-0.017	43.726	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.040	-0.026	45.853	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.034	0.000	42.915	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.074	0.044	47.696	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.027	-0.010	47.358	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.889	-0.943	46.743	0.033	0.033	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.002	-0.004	46.823	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.029	-0.026	42.379	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.793	-0.871	43.310	0.007	0.007	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.816	0.897	37.581	0.003	0.003	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.028	-0.005	36.570	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.021	-0.004	29.895	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.035	-0.024	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.741	-0.838	26.501	0.045	0.045	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.014	0.016	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.004	0.005	26.864	0.007	0.007	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.023	-0.012	23.855	0.013	0.013	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.040	-0.044	21.983	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.024	0.016	19.992	0.016	0.016	0.000	0.000	0.000	0.000
328	A	329	MET	0	-0.057	-0.034	15.706	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.018	0.024	14.913	0.096	0.096	0.000	0.000	0.000	0.000
330	A	331	GLN	0	-0.025	-0.012	14.506	-0.077	-0.077	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.749	0.881	7.419	0.126	0.126	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.025	-0.007	9.065	-0.103	-0.103	0.000	0.000	0.000	0.000
333	A	334	ASN	0	0.008	-0.018	10.097	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	335	MET	0	0.041	0.023	8.253	0.199	0.199	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.038	-0.017	11.024	0.150	0.150	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.017	0.015	14.371	-0.089	-0.089	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.006	-0.011	17.592	0.026	0.026	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.007	0.018	20.830	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.063	-0.048	22.710	0.026	0.026	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.033	-0.002	24.116	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.940	0.972	25.593	-0.181	-0.181	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.836	-0.912	25.681	0.188	0.188	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.009	0.009	21.736	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.023	0.005	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.080	-0.047	27.427	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.008	0.009	25.292	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.042	-0.009	29.353	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.023	-0.011	30.771	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.030	-0.005	31.389	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.023	-0.008	26.761	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.854	0.922	32.379	-0.168	-0.168	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.934	0.972	35.353	-0.094	-0.094	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.010	0.002	33.026	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.035	0.014	33.576	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.045	-0.039	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.017	0.016	39.674	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.015	0.005	37.307	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.006	-0.007	38.913	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.017	-0.007	41.251	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.035	0.025	41.638	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.064	-0.011	39.964	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	363	LYS	1	0.896	0.939	43.273	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	364	PRO	0	0.014	-0.005	44.932	0.003	0.003	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.960	-0.979	44.925	0.016	0.016	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.016	0.029	42.862	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.053	-0.037	36.410	0.006	0.006	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.001	0.003	35.367	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	369	VAL	0	0.001	-0.004	30.197	0.006	0.006	0.000	0.000	0.000	0.000
369	A	370	TYR	0	-0.046	-0.035	27.885	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	371	SER	0	-0.001	-0.040	25.564	0.004	0.004	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.018	-0.024	23.204	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	CYS	0	-0.001	-0.008	19.344	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.020	-0.037	18.804	0.047	0.047	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.049	0.028	14.995	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.006	-0.009	18.946	0.030	0.030	0.000	0.000	0.000	0.000
376	A	377	LEU	0	0.049	0.025	21.913	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.022	0.012	24.881	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.693	-0.796	23.882	0.222	0.222	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.016	0.021	21.708	-0.042	-0.042	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.665	-0.805	23.866	0.262	0.262	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.821	-0.899	27.870	0.195	0.195	0.000	0.000	0.000	0.000
382	A	383	GLN	0	-0.042	-0.009	29.292	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.000	0.008	29.731	-0.014	-0.014	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.043	0.025	32.084	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.012	-0.004	33.860	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.005	-0.002	35.007	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.010	-0.017	35.060	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	389	THR	0	-0.056	-0.023	37.909	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.865	0.948	39.586	-0.091	-0.091	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.008	-0.021	38.755	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	392	PRO	0	0.050	0.021	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	CYS	0	0.011	0.024	43.341	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.039	-0.009	37.877	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	395	GLN	0	-0.012	-0.003	39.681	0.001	0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.032	-0.009	32.055	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	GLN	0	0.048	0.015	34.514	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	398	PRO	0	0.014	0.020	32.207	0.006	0.006	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.062	-0.037	27.819	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.910	-0.935	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	PRO	0	0.031	-0.004	26.559	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	402	GLN	0	0.013	0.012	25.697	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	ILE	0	-0.018	-0.013	20.452	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.012	0.013	19.769	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	GLY	0	-0.036	-0.028	20.317	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.813	-0.888	21.117	0.184	0.184	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.018	-0.011	22.494	0.029	0.029	0.000	0.000	0.000	0.000
407	A	408	MET	0	-0.090	-0.049	20.308	0.029	0.029	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.911	0.935	23.178	-0.284	-0.284	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.041	0.001	24.898	0.034	0.034	0.000	0.000	0.000	0.000
410	A	411	ALA	0	-0.059	-0.021	27.600	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	412	GLY	0	0.003	0.004	29.855	-0.016	-0.016	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.021	0.001	29.336	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	414	SER	0	0.004	-0.027	31.714	0.010	0.010	0.000	0.000	0.000	0.000
414	A	415	CYS	0	0.005	-0.009	30.170	0.014	0.014	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.841	-0.894	30.415	0.132	0.132	0.000	0.000	0.000	0.000
416	A	417	GLN	0	0.045	0.020	32.071	0.003	0.003	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.008	-0.004	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.826	0.891	27.199	-0.163	-0.163	0.000	0.000	0.000	0.000
419	A	420	GLN	0	-0.001	0.014	28.684	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	421	LEU	0	-0.036	-0.004	26.587	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.029	0.015	23.361	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	423	ARG	1	0.729	0.830	18.991	-0.364	-0.364	0.000	0.000	0.000	0.000
423	A	424	PHE	0	-0.004	0.000	16.973	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.736	-0.854	13.571	0.813	0.813	0.000	0.000	0.000	0.000
425	A	426	PRO	0	-0.002	0.000	9.932	0.004	0.004	0.000	0.000	0.000	0.000
426	A	427	SER	0	-0.042	-0.029	9.241	0.157	0.157	0.000	0.000	0.000	0.000
427	A	428	ALA	0	-0.030	-0.017	10.476	0.034	0.034	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.026	-0.010	9.725	-0.104	-0.104	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.006	-0.008	6.915	0.305	0.305	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.003	0.008	2.061	-1.496	-1.204	3.420	-1.371	-2.340	0.001
431	A	432	PRO	0	0.002	0.012	3.872	-1.675	-1.433	0.000	-0.076	-0.165	0.000
432	A	433	ASP	-1	-0.806	-0.900	1.695	-32.876	-35.780	13.566	-6.463	-4.199	-0.064
433	A	434	THR	0	-0.052	-0.003	4.452	1.680	1.741	-0.001	-0.030	-0.030	0.000
434	A	435	ASP	-1	-0.838	-0.942	8.176	-1.493	-1.493	0.000	0.000	0.000	0.000
435	A	436	MET	0	0.003	-0.005	10.983	0.134	0.134	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.808	-0.888	13.873	-0.728	-0.728	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.043	-0.024	10.802	0.026	0.026	0.000	0.000	0.000	0.000
438	A	439	LEU	0	-0.063	-0.050	12.838	0.120	0.120	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.732	0.858	15.096	0.760	0.760	0.000	0.000	0.000	0.000
440	A	441	GLU	-1	-0.815	-0.887	16.244	-0.530	-0.530	0.000	0.000	0.000	0.000
441	A	442	ALA	0	-0.015	0.010	13.901	0.050	0.050	0.000	0.000	0.000	0.000
442	A	443	ARG	1	0.908	0.957	15.839	0.477	0.477	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.959	0.977	17.431	0.233	0.233	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.824	-0.929	18.984	-0.289	-0.289	0.000	0.000	0.000	0.000
445	A	446	ASP	-1	-0.813	-0.896	14.390	-0.325	-0.325	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.041	-0.019	14.384	-0.021	-0.021	0.000	0.000	0.000	0.000
447	A	448	LEU	0	0.011	0.006	15.377	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	449	ARG	1	0.832	0.909	12.929	0.253	0.253	0.000	0.000	0.000	0.000
449	A	450	LEU	0	-0.013	-0.006	9.775	0.069	0.069	0.000	0.000	0.000	0.000
450	A	451	ALA	0	0.023	0.013	13.072	0.066	0.066	0.000	0.000	0.000	0.000
451	A	452	ASN	0	0.026	0.016	15.126	0.038	0.038	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.807	0.902	13.928	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	454	ASP	-1	-0.734	-0.816	8.851	-0.482	-0.482	0.000	0.000	0.000	0.000
454	A	455	SER	0	-0.046	-0.020	11.472	-0.142	-0.142	0.000	0.000	0.000	0.000
455	A	456	ILE	0	-0.014	-0.013	12.596	0.096	0.096	0.000	0.000	0.000	0.000
456	A	457	GLY	0	0.001	0.003	14.478	0.028	0.028	0.000	0.000	0.000	0.000
457	A	458	PHE	0	-0.033	-0.034	15.843	-0.048	-0.048	0.000	0.000	0.000	0.000
458	A	459	PHE	0	0.009	0.012	19.541	0.030	0.030	0.000	0.000	0.000	0.000
459	A	460	ILE	0	0.040	0.012	22.918	-0.024	-0.024	0.000	0.000	0.000	0.000
460	A	461	ALA	0	0.010	0.019	26.193	0.011	0.011	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.892	0.947	29.564	-0.043	-0.043	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.013	-0.022	32.775	0.010	0.010	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.026	0.026	36.436	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.769	0.869	40.046	-0.033	-0.033	0.000	0.000	0.000	0.000
465	A	466	CYS	0	0.009	0.004	43.170	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)