FMO DATABASE

FMODB ID: 43R3N

Calculation Name: 3LWT-X-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LWT

Chain ID: X

ChEMBL ID:

UniProt ID: P32368

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8760136.448697
FMO2-HF: Nuclear repulsion	8579387.605466
FMO2-HF: Total energy	-180748.843231
FMO2-MP2: Total energy	-181286.262979

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(X:0:SER )

Summations of interaction energy for fragment #1(X:0: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.
-23.935	-22.199	17.837	-9.563	-10.008	-0.064

Interaction energy analysis for fragmet #1(X:0:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.027

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	X	2	THR	0	-0.028	-0.019	2.304	-3.902	-1.070	0.913	-1.604	-2.141	-0.003
4	X	3	GLY	0	0.051	0.025	1.791	-14.731	-16.863	9.421	-4.590	-2.699	-0.054
5	X	4	PRO	0	-0.001	0.002	4.461	0.784	0.890	0.000	-0.029	-0.076	0.000
6	X	5	ILE	0	-0.001	0.021	8.257	-0.154	-0.154	0.000	0.000	0.000	0.000
7	X	6	VAL	0	-0.042	-0.035	10.746	0.256	0.256	0.000	0.000	0.000	0.000
8	X	7	TYR	0	0.021	-0.001	14.400	-0.049	-0.049	0.000	0.000	0.000	0.000
9	X	8	VAL	0	0.021	0.036	17.425	0.059	0.059	0.000	0.000	0.000	0.000
10	X	9	GLN	0	-0.022	-0.015	21.145	-0.035	-0.035	0.000	0.000	0.000	0.000
11	X	10	ASN	0	0.003	-0.003	23.774	0.032	0.032	0.000	0.000	0.000	0.000
12	X	11	ALA	0	-0.009	-0.013	27.241	-0.006	-0.006	0.000	0.000	0.000	0.000
13	X	12	ASP	-1	-0.877	-0.934	27.552	-0.291	-0.291	0.000	0.000	0.000	0.000
14	X	13	GLY	0	-0.039	-0.018	25.463	-0.010	-0.010	0.000	0.000	0.000	0.000
15	X	14	ILE	0	-0.027	-0.005	19.539	0.008	0.008	0.000	0.000	0.000	0.000
16	X	15	PHE	0	0.016	0.011	19.463	-0.022	-0.022	0.000	0.000	0.000	0.000
17	X	16	PHE	0	0.024	0.004	14.072	0.003	0.003	0.000	0.000	0.000	0.000
18	X	17	LYS	1	0.962	0.975	13.071	0.770	0.770	0.000	0.000	0.000	0.000
19	X	18	LEU	0	0.050	0.026	6.514	0.013	0.013	0.000	0.000	0.000	0.000
20	X	19	ALA	0	-0.076	-0.039	9.588	0.350	0.350	0.000	0.000	0.000	0.000
21	X	20	GLU	-1	-0.974	-0.984	8.508	-0.361	-0.361	0.000	0.000	0.000	0.000
22	X	21	GLY	0	0.013	0.018	9.096	-0.352	-0.352	0.000	0.000	0.000	0.000
23	X	22	LYS	1	0.951	0.968	5.718	-0.451	-0.451	0.000	0.000	0.000	0.000
24	X	23	GLY	0	-0.006	0.004	10.047	-0.032	-0.032	0.000	0.000	0.000	0.000
25	X	24	THR	0	-0.024	-0.035	12.980	-0.046	-0.046	0.000	0.000	0.000	0.000
26	X	25	ASN	0	0.001	0.012	12.268	0.015	0.015	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.854	-0.922	11.344	-1.364	-1.364	0.000	0.000	0.000	0.000
28	X	27	ALA	0	-0.012	-0.004	13.264	0.115	0.115	0.000	0.000	0.000	0.000
29	X	28	VAL	0	-0.002	0.007	14.021	-0.152	-0.152	0.000	0.000	0.000	0.000
30	X	29	ILE	0	-0.003	0.015	14.195	0.079	0.079	0.000	0.000	0.000	0.000
31	X	30	HIS	0	-0.009	-0.010	16.981	0.039	0.039	0.000	0.000	0.000	0.000
32	X	31	LEU	0	-0.054	-0.018	20.483	0.014	0.014	0.000	0.000	0.000	0.000
33	X	32	ALA	0	0.047	0.024	22.360	0.023	0.023	0.000	0.000	0.000	0.000
34	X	33	ASN	0	0.048	0.025	25.891	0.012	0.012	0.000	0.000	0.000	0.000
35	X	34	GLN	0	-0.053	-0.031	28.691	0.007	0.007	0.000	0.000	0.000	0.000
36	X	35	ASP	-1	-0.830	-0.928	28.445	-0.317	-0.317	0.000	0.000	0.000	0.000
37	X	36	GLN	0	-0.042	0.000	27.304	-0.013	-0.013	0.000	0.000	0.000	0.000
38	X	37	GLY	0	0.026	0.036	25.790	-0.020	-0.020	0.000	0.000	0.000	0.000
39	X	38	VAL	0	-0.006	-0.009	19.024	-0.013	-0.013	0.000	0.000	0.000	0.000
40	X	39	ARG	1	0.884	0.929	21.317	0.406	0.406	0.000	0.000	0.000	0.000
41	X	40	VAL	0	0.006	0.006	17.287	-0.071	-0.071	0.000	0.000	0.000	0.000
42	X	41	LEU	0	-0.076	-0.030	18.931	0.070	0.070	0.000	0.000	0.000	0.000
43	X	42	GLY	0	0.045	0.021	18.654	-0.079	-0.079	0.000	0.000	0.000	0.000
44	X	43	ALA	0	0.015	-0.002	17.824	-0.011	-0.011	0.000	0.000	0.000	0.000
45	X	44	GLU	-1	-0.978	-0.993	19.151	-0.387	-0.387	0.000	0.000	0.000	0.000
46	X	45	GLU	-1	-0.863	-0.938	21.921	-0.373	-0.373	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.042	-0.018	17.131	-0.026	-0.026	0.000	0.000	0.000	0.000
48	X	47	PRO	0	-0.032	-0.013	21.016	0.052	0.052	0.000	0.000	0.000	0.000
49	X	48	VAL	0	0.012	0.006	22.822	-0.015	-0.015	0.000	0.000	0.000	0.000
50	X	49	GLN	0	-0.045	-0.024	25.298	0.000	0.000	0.000	0.000	0.000	0.000
51	X	50	GLY	0	0.026	-0.002	25.466	-0.021	-0.021	0.000	0.000	0.000	0.000
52	X	51	GLU	-1	-0.966	-0.972	22.719	-0.385	-0.385	0.000	0.000	0.000	0.000
53	X	52	VAL	0	-0.007	-0.011	17.742	-0.033	-0.033	0.000	0.000	0.000	0.000
54	X	53	VAL	0	-0.011	0.006	17.960	0.018	0.018	0.000	0.000	0.000	0.000
55	X	54	LYS	1	0.924	0.952	14.254	0.480	0.480	0.000	0.000	0.000	0.000
56	X	55	ILE	0	-0.031	0.001	12.439	0.124	0.124	0.000	0.000	0.000	0.000
57	X	56	ALA	0	0.019	0.019	10.533	-0.202	-0.202	0.000	0.000	0.000	0.000
58	X	57	SER	0	0.042	0.033	9.075	-0.523	-0.523	0.000	0.000	0.000	0.000
59	X	58	LEU	0	-0.006	0.015	10.693	0.310	0.310	0.000	0.000	0.000	0.000
60	X	59	MET	0	-0.020	-0.002	12.263	-0.105	-0.105	0.000	0.000	0.000	0.000
61	X	60	GLY	0	0.063	0.016	14.201	0.012	0.012	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.020	-0.010	16.411	0.039	0.039	0.000	0.000	0.000	0.000
63	X	62	ILE	0	0.015	0.023	20.053	0.025	0.025	0.000	0.000	0.000	0.000
64	X	63	LYS	1	0.922	0.965	23.362	0.306	0.306	0.000	0.000	0.000	0.000
65	X	64	LEU	0	0.002	0.021	26.600	0.018	0.018	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.913	0.949	29.414	0.194	0.194	0.000	0.000	0.000	0.000
67	X	66	LEU	0	-0.031	-0.025	31.448	-0.009	-0.009	0.000	0.000	0.000	0.000
68	X	67	ASN	0	-0.067	-0.033	29.177	-0.008	-0.008	0.000	0.000	0.000	0.000
69	X	68	ARG	1	0.903	0.943	22.537	0.443	0.443	0.000	0.000	0.000	0.000
70	X	69	TYR	0	-0.080	-0.072	23.941	0.001	0.001	0.000	0.000	0.000	0.000
71	X	70	ALA	0	0.008	0.010	18.657	-0.027	-0.027	0.000	0.000	0.000	0.000
72	X	71	ILE	0	-0.011	-0.016	18.254	0.056	0.056	0.000	0.000	0.000	0.000
73	X	72	ILE	0	0.007	0.002	15.623	-0.127	-0.127	0.000	0.000	0.000	0.000
74	X	73	ALA	0	0.048	0.023	13.135	0.113	0.113	0.000	0.000	0.000	0.000
75	X	74	ASN	0	-0.001	-0.014	14.142	-0.093	-0.093	0.000	0.000	0.000	0.000
76	X	75	THR	0	0.037	-0.011	15.282	-0.057	-0.057	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.008	-0.001	11.566	-0.023	-0.023	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.896	-0.954	14.932	-0.174	-0.174	0.000	0.000	0.000	0.000
79	X	78	GLU	-1	-0.855	-0.929	14.031	0.065	0.065	0.000	0.000	0.000	0.000
80	X	79	THR	0	-0.064	-0.045	15.125	0.009	0.009	0.000	0.000	0.000	0.000
81	X	80	GLY	0	0.038	-0.001	15.027	0.019	0.019	0.000	0.000	0.000	0.000
82	X	81	ARG	1	0.870	0.933	12.280	-0.354	-0.354	0.000	0.000	0.000	0.000
83	X	82	PHE	0	0.043	0.034	12.417	0.000	0.000	0.000	0.000	0.000	0.000
84	X	83	ASN	0	0.014	-0.001	11.845	0.116	0.116	0.000	0.000	0.000	0.000
85	X	84	GLY	0	0.030	0.022	10.386	0.202	0.202	0.000	0.000	0.000	0.000
86	X	85	HIS	1	0.825	0.910	6.311	-1.664	-1.664	0.000	0.000	0.000	0.000
87	X	86	VAL	0	0.061	0.037	8.221	-0.167	-0.167	0.000	0.000	0.000	0.000
88	X	87	PHE	0	-0.021	-0.005	9.009	-0.128	-0.128	0.000	0.000	0.000	0.000
89	X	88	TYR	0	0.031	0.011	8.453	0.038	0.038	0.000	0.000	0.000	0.000
90	X	89	ARG	1	0.944	0.995	12.893	0.225	0.225	0.000	0.000	0.000	0.000
91	X	90	VAL	0	-0.005	-0.028	14.188	-0.032	-0.032	0.000	0.000	0.000	0.000
92	X	91	LEU	0	-0.065	-0.019	16.227	0.069	0.069	0.000	0.000	0.000	0.000
93	X	92	GLN	0	0.019	0.030	18.556	0.034	0.034	0.000	0.000	0.000	0.000
94	X	93	HIS	0	-0.005	-0.008	18.181	-0.091	-0.091	0.000	0.000	0.000	0.000
95	X	94	SER	0	-0.026	-0.019	19.630	0.049	0.049	0.000	0.000	0.000	0.000
96	X	95	ILE	0	-0.003	0.002	20.637	-0.049	-0.049	0.000	0.000	0.000	0.000
97	X	96	VAL	0	-0.001	0.012	21.403	0.043	0.043	0.000	0.000	0.000	0.000
98	X	97	SER	0	0.028	0.009	23.634	-0.018	-0.018	0.000	0.000	0.000	0.000
99	X	98	THR	0	0.024	-0.010	25.146	0.000	0.000	0.000	0.000	0.000	0.000
100	X	99	LYS	1	0.836	0.921	27.181	0.297	0.297	0.000	0.000	0.000	0.000
101	X	100	PHE	0	0.045	0.022	30.625	0.001	0.001	0.000	0.000	0.000	0.000
102	X	101	ASN	0	0.018	0.004	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
103	X	102	SER	0	-0.020	0.007	33.279	0.014	0.014	0.000	0.000	0.000	0.000
104	X	103	ARG	1	0.932	0.953	34.976	0.172	0.172	0.000	0.000	0.000	0.000
105	X	104	ILE	0	0.011	0.026	32.781	0.001	0.001	0.000	0.000	0.000	0.000
106	X	105	ASP	-1	-0.834	-0.929	36.262	-0.182	-0.182	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.045	-0.006	37.074	-0.008	-0.008	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.918	-0.949	36.433	-0.185	-0.185	0.000	0.000	0.000	0.000
109	X	108	GLU	-1	-0.778	-0.865	31.651	-0.276	-0.276	0.000	0.000	0.000	0.000
110	X	109	ALA	0	-0.004	-0.009	32.615	-0.015	-0.015	0.000	0.000	0.000	0.000
111	X	110	GLU	-1	-0.951	-0.984	33.304	-0.184	-0.184	0.000	0.000	0.000	0.000
112	X	111	TYR	0	0.010	-0.007	26.125	-0.001	-0.001	0.000	0.000	0.000	0.000
113	X	112	ILE	0	-0.015	-0.003	27.959	-0.015	-0.015	0.000	0.000	0.000	0.000
114	X	113	LYS	1	0.952	0.983	28.857	0.167	0.167	0.000	0.000	0.000	0.000
115	X	114	LEU	0	-0.026	-0.021	30.418	0.000	0.000	0.000	0.000	0.000	0.000
116	X	115	LEU	0	0.017	0.024	22.978	-0.004	-0.004	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.801	-0.907	25.730	-0.351	-0.351	0.000	0.000	0.000	0.000
118	X	117	LEU	0	-0.051	-0.035	26.748	0.003	0.003	0.000	0.000	0.000	0.000
119	X	118	HIS	0	0.007	0.024	23.281	-0.013	-0.013	0.000	0.000	0.000	0.000
120	X	119	LEU	0	-0.012	-0.010	20.524	-0.006	-0.006	0.000	0.000	0.000	0.000
121	X	120	LYS	1	0.889	0.942	23.079	0.255	0.255	0.000	0.000	0.000	0.000
122	X	121	ASN	0	-0.055	-0.007	25.633	0.022	0.022	0.000	0.000	0.000	0.000
123	X	122	SER	0	-0.051	-0.042	22.125	0.028	0.028	0.000	0.000	0.000	0.000
124	X	123	THR	0	-0.034	-0.005	20.632	-0.004	-0.004	0.000	0.000	0.000	0.000
125	X	124	PHE	0	0.015	0.004	16.132	0.005	0.005	0.000	0.000	0.000	0.000
126	X	125	TYR	0	0.007	-0.006	14.112	0.010	0.010	0.000	0.000	0.000	0.000
127	X	126	PHE	0	-0.018	-0.014	7.670	-0.045	-0.045	0.000	0.000	0.000	0.000
128	X	127	SER	0	0.008	-0.014	7.142	0.256	0.256	0.000	0.000	0.000	0.000
129	X	128	TYR	0	-0.048	-0.052	2.805	-1.325	0.137	0.215	-0.679	-0.997	0.006
130	X	129	THR	0	-0.032	-0.004	2.283	-2.823	-3.211	7.269	-3.109	-3.772	-0.013
131	X	130	TYR	0	0.045	0.032	3.233	0.932	0.666	0.019	0.477	-0.230	0.000
132	X	131	ASP	-1	-0.687	-0.826	6.654	-0.789	-0.789	0.000	0.000	0.000	0.000
133	X	132	LEU	0	0.021	0.007	8.743	0.116	0.116	0.000	0.000	0.000	0.000
134	X	133	THR	0	-0.082	-0.036	11.658	0.058	0.058	0.000	0.000	0.000	0.000
135	X	134	ASN	0	-0.018	-0.023	12.164	0.028	0.028	0.000	0.000	0.000	0.000
136	X	135	SER	0	0.009	0.013	14.242	0.031	0.031	0.000	0.000	0.000	0.000
137	X	136	LEU	0	0.009	-0.003	13.600	0.048	0.048	0.000	0.000	0.000	0.000
138	X	137	GLN	0	0.042	0.037	15.581	0.065	0.065	0.000	0.000	0.000	0.000
139	X	138	ARG	1	0.753	0.836	16.495	0.003	0.003	0.000	0.000	0.000	0.000
140	X	139	ASN	0	-0.015	-0.032	11.461	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.837	-0.907	12.897	0.841	0.841	0.000	0.000	0.000	0.000
142	X	141	LYS	1	0.912	0.971	15.270	-0.163	-0.163	0.000	0.000	0.000	0.000
143	X	142	VAL	0	-0.059	-0.020	10.740	-0.017	-0.017	0.000	0.000	0.000	0.000
144	X	143	GLY	0	0.087	0.048	12.091	-0.006	-0.006	0.000	0.000	0.000	0.000
145	X	144	PRO	0	-0.026	-0.019	9.120	0.305	0.305	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.028	0.008	5.330	0.419	0.419	0.000	0.000	0.000	0.000
147	X	146	ALA	0	-0.064	-0.005	4.034	-0.612	-0.490	0.000	-0.029	-0.093	0.000
148	X	147	SER	0	0.022	-0.033	6.197	0.044	0.044	0.000	0.000	0.000	0.000
149	X	148	TRP	0	-0.021	-0.042	7.143	0.242	0.242	0.000	0.000	0.000	0.000
150	X	149	LYS	1	0.905	0.961	9.334	0.615	0.615	0.000	0.000	0.000	0.000
151	X	150	THR	0	0.018	0.007	10.360	0.115	0.115	0.000	0.000	0.000	0.000
152	X	151	ALA	0	0.004	0.024	10.823	0.066	0.066	0.000	0.000	0.000	0.000
153	X	152	ASP	-1	-0.804	-0.887	12.356	-0.076	-0.076	0.000	0.000	0.000	0.000
154	X	153	GLU	-1	-0.935	-0.987	15.843	-0.331	-0.331	0.000	0.000	0.000	0.000
155	X	154	ARG	1	0.720	0.853	17.620	0.061	0.061	0.000	0.000	0.000	0.000
156	X	155	PHE	0	-0.030	-0.038	16.608	0.005	0.005	0.000	0.000	0.000	0.000
157	X	156	PHE	0	0.042	0.037	12.321	-0.054	-0.054	0.000	0.000	0.000	0.000
158	X	157	TRP	0	0.017	-0.028	15.267	-0.005	-0.005	0.000	0.000	0.000	0.000
159	X	158	ASN	0	-0.043	-0.025	12.082	0.127	0.127	0.000	0.000	0.000	0.000
160	X	159	HIS	0	0.035	0.027	15.851	-0.066	-0.066	0.000	0.000	0.000	0.000
161	X	160	TYR	0	0.041	0.006	16.791	-0.026	-0.026	0.000	0.000	0.000	0.000
162	X	161	LEU	0	0.000	0.020	17.249	0.001	0.001	0.000	0.000	0.000	0.000
163	X	162	THR	0	0.016	0.005	13.063	-0.046	-0.046	0.000	0.000	0.000	0.000
164	X	163	GLU	-1	-0.936	-0.956	16.077	-0.422	-0.422	0.000	0.000	0.000	0.000
165	X	164	ASP	-1	-0.903	-0.970	18.772	-0.535	-0.535	0.000	0.000	0.000	0.000
166	X	165	LEU	0	-0.009	0.000	13.141	0.017	0.017	0.000	0.000	0.000	0.000
167	X	166	ARG	1	0.900	0.946	13.938	0.580	0.580	0.000	0.000	0.000	0.000
168	X	167	ASN	0	-0.024	-0.005	15.546	0.063	0.063	0.000	0.000	0.000	0.000
169	X	168	PHE	0	-0.006	-0.006	16.662	0.047	0.047	0.000	0.000	0.000	0.000
170	X	169	ALA	0	0.002	0.001	12.621	0.034	0.034	0.000	0.000	0.000	0.000
171	X	170	HIS	0	-0.109	-0.052	14.635	0.095	0.095	0.000	0.000	0.000	0.000
172	X	171	GLN	0	-0.053	-0.025	17.169	0.041	0.041	0.000	0.000	0.000	0.000
173	X	172	ASP	-1	-0.779	-0.873	15.504	-0.672	-0.672	0.000	0.000	0.000	0.000
174	X	173	PRO	0	0.052	0.014	11.192	-0.136	-0.136	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.815	0.892	10.309	0.477	0.477	0.000	0.000	0.000	0.000
176	X	175	ILE	0	-0.011	-0.018	10.520	-0.398	-0.398	0.000	0.000	0.000	0.000
177	X	176	ASP	-1	-0.820	-0.906	7.474	-1.254	-1.254	0.000	0.000	0.000	0.000
178	X	177	SER	0	-0.029	-0.018	5.981	-0.199	-0.199	0.000	0.000	0.000	0.000
179	X	178	PHE	0	-0.042	-0.024	6.707	-0.601	-0.601	0.000	0.000	0.000	0.000
180	X	179	ILE	0	-0.057	-0.004	8.386	0.348	0.348	0.000	0.000	0.000	0.000
181	X	180	GLN	0	0.044	0.032	5.456	-1.545	-1.545	0.000	0.000	0.000	0.000
182	X	181	PRO	0	-0.019	-0.010	7.431	0.381	0.381	0.000	0.000	0.000	0.000
183	X	182	VAL	0	-0.011	0.008	9.891	-0.057	-0.057	0.000	0.000	0.000	0.000
184	X	183	ILE	0	-0.013	0.005	12.590	0.097	0.097	0.000	0.000	0.000	0.000
185	X	184	TYR	0	-0.035	-0.046	15.402	-0.006	-0.006	0.000	0.000	0.000	0.000
186	X	185	GLY	0	-0.028	-0.007	18.952	0.003	0.003	0.000	0.000	0.000	0.000
187	X	186	TYR	0	0.083	0.048	19.347	-0.015	-0.015	0.000	0.000	0.000	0.000
188	X	187	ALA	0	0.026	0.013	15.175	0.014	0.014	0.000	0.000	0.000	0.000
189	X	188	LYS	1	0.905	0.981	17.253	0.051	0.051	0.000	0.000	0.000	0.000
190	X	189	THR	0	0.040	0.014	16.033	0.025	0.025	0.000	0.000	0.000	0.000
191	X	190	VAL	0	-0.069	-0.033	18.922	-0.028	-0.028	0.000	0.000	0.000	0.000
192	X	191	ASP	-1	-0.870	-0.921	20.364	0.260	0.260	0.000	0.000	0.000	0.000
193	X	192	ALA	0	-0.052	-0.038	22.931	-0.029	-0.029	0.000	0.000	0.000	0.000
194	X	193	VAL	0	-0.013	-0.005	25.966	0.019	0.019	0.000	0.000	0.000	0.000
195	X	194	LEU	0	-0.032	-0.002	28.707	-0.020	-0.020	0.000	0.000	0.000	0.000
196	X	195	ASN	0	-0.037	-0.037	30.967	0.001	0.001	0.000	0.000	0.000	0.000
197	X	196	ALA	0	-0.057	-0.038	31.766	0.006	0.006	0.000	0.000	0.000	0.000
198	X	197	THR	0	0.072	0.052	26.679	0.013	0.013	0.000	0.000	0.000	0.000
199	X	198	PRO	0	-0.053	-0.034	24.379	-0.017	-0.017	0.000	0.000	0.000	0.000
200	X	199	ILE	0	0.034	0.027	23.286	0.016	0.016	0.000	0.000	0.000	0.000
201	X	200	VAL	0	-0.004	0.012	17.555	-0.015	-0.015	0.000	0.000	0.000	0.000
202	X	201	LEU	0	0.000	0.006	20.851	0.007	0.007	0.000	0.000	0.000	0.000
203	X	202	GLY	0	0.028	-0.020	18.503	-0.010	-0.010	0.000	0.000	0.000	0.000
204	X	203	LEU	0	-0.068	-0.015	19.473	0.000	0.000	0.000	0.000	0.000	0.000
205	X	204	ILE	0	0.013	0.010	14.844	-0.031	-0.031	0.000	0.000	0.000	0.000
206	X	205	THR	0	-0.047	-0.035	18.700	0.022	0.022	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.763	0.899	15.032	-0.014	-0.014	0.000	0.000	0.000	0.000
208	X	207	ARG	1	0.917	0.937	19.381	0.206	0.206	0.000	0.000	0.000	0.000
209	X	208	SER	0	-0.019	-0.029	20.679	-0.031	-0.031	0.000	0.000	0.000	0.000
210	X	209	ILE	0	-0.041	0.030	18.826	0.011	0.011	0.000	0.000	0.000	0.000
211	X	210	PHE	0	-0.091	-0.031	22.288	0.013	0.013	0.000	0.000	0.000	0.000
212	X	211	ARG	1	1.026	0.973	22.000	0.180	0.180	0.000	0.000	0.000	0.000
213	X	212	ALA	0	-0.017	0.025	25.885	0.002	0.002	0.000	0.000	0.000	0.000
214	X	213	GLY	0	0.081	0.036	27.569	0.015	0.015	0.000	0.000	0.000	0.000
215	X	214	THR	0	-0.053	-0.035	31.392	-0.006	-0.006	0.000	0.000	0.000	0.000
216	X	215	ARG	1	0.850	0.932	34.282	0.092	0.092	0.000	0.000	0.000	0.000
217	X	216	TYR	0	0.002	0.003	29.505	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	217	PHE	0	-0.003	-0.011	33.383	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ARG	1	0.953	0.992	31.300	0.103	0.103	0.000	0.000	0.000	0.000
220	X	219	ARG	1	0.887	0.948	32.501	0.074	0.074	0.000	0.000	0.000	0.000
221	X	220	GLY	0	0.079	0.045	34.421	0.001	0.001	0.000	0.000	0.000	0.000
222	X	221	VAL	0	-0.036	0.002	32.612	-0.008	-0.008	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.817	-0.913	30.910	-0.101	-0.101	0.000	0.000	0.000	0.000
224	X	223	LYS	1	0.923	0.924	34.205	0.070	0.070	0.000	0.000	0.000	0.000
225	X	224	ASP	-1	-0.904	-0.935	30.765	-0.081	-0.081	0.000	0.000	0.000	0.000
226	X	225	GLY	0	-0.002	0.000	31.340	0.004	0.004	0.000	0.000	0.000	0.000
227	X	226	ASN	0	-0.025	-0.016	27.632	0.004	0.004	0.000	0.000	0.000	0.000
228	X	227	VAL	0	0.005	-0.008	28.917	0.000	0.000	0.000	0.000	0.000	0.000
229	X	228	GLY	0	0.040	0.020	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.013	-0.009	26.706	-0.002	-0.002	0.000	0.000	0.000	0.000
231	X	230	PHE	0	0.022	-0.006	24.013	0.012	0.012	0.000	0.000	0.000	0.000
232	X	231	ASN	0	-0.034	-0.024	23.505	-0.020	-0.020	0.000	0.000	0.000	0.000
233	X	232	GLU	-1	-0.660	-0.762	19.706	0.007	0.007	0.000	0.000	0.000	0.000
234	X	233	THR	0	-0.039	-0.032	21.726	-0.026	-0.026	0.000	0.000	0.000	0.000
235	X	234	GLU	-1	-0.739	-0.850	17.289	0.172	0.172	0.000	0.000	0.000	0.000
236	X	235	GLN	0	0.042	0.017	20.502	-0.014	-0.014	0.000	0.000	0.000	0.000
237	X	236	ILE	0	-0.027	-0.001	15.716	0.014	0.014	0.000	0.000	0.000	0.000
238	X	237	LEU	0	0.050	0.026	19.916	-0.023	-0.023	0.000	0.000	0.000	0.000
239	X	238	LEU	0	-0.049	-0.024	16.477	0.046	0.046	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.019	-0.006	20.109	-0.031	-0.031	0.000	0.000	0.000	0.000
241	X	240	GLU	-1	-0.874	-0.931	21.874	0.403	0.403	0.000	0.000	0.000	0.000
242	X	241	ASN	0	-0.023	-0.002	24.935	-0.037	-0.037	0.000	0.000	0.000	0.000
243	X	242	PRO	0	-0.006	-0.001	27.995	0.010	0.010	0.000	0.000	0.000	0.000
244	X	243	GLU	-1	-0.966	-0.972	30.645	0.206	0.206	0.000	0.000	0.000	0.000
245	X	244	SER	0	-0.030	-0.028	28.443	0.017	0.017	0.000	0.000	0.000	0.000
246	X	245	GLU	-1	-0.948	-0.972	26.024	0.325	0.325	0.000	0.000	0.000	0.000
247	X	246	LYS	1	0.894	0.959	23.911	-0.329	-0.329	0.000	0.000	0.000	0.000
248	X	247	ILE	0	0.021	0.015	18.716	-0.019	-0.019	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.026	-0.026	20.862	0.039	0.039	0.000	0.000	0.000	0.000
250	X	249	VAL	0	-0.041	-0.032	16.318	0.012	0.012	0.000	0.000	0.000	0.000
251	X	250	PHE	0	0.031	0.018	19.603	0.000	0.000	0.000	0.000	0.000	0.000
252	X	251	SER	0	-0.099	-0.094	18.710	-0.009	-0.009	0.000	0.000	0.000	0.000
253	X	252	PHE	0	0.093	0.069	20.854	-0.014	-0.014	0.000	0.000	0.000	0.000
254	X	253	LEU	0	-0.066	-0.035	20.701	-0.022	-0.022	0.000	0.000	0.000	0.000
255	X	254	GLN	0	0.013	0.001	23.545	-0.011	-0.011	0.000	0.000	0.000	0.000
256	X	255	THR	0	0.032	0.013	24.900	-0.013	-0.013	0.000	0.000	0.000	0.000
257	X	256	ARG	1	0.884	0.954	26.861	0.058	0.058	0.000	0.000	0.000	0.000
258	X	257	GLY	0	0.046	-0.010	28.017	-0.014	-0.014	0.000	0.000	0.000	0.000
259	X	258	SER	0	-0.069	-0.030	30.156	0.006	0.006	0.000	0.000	0.000	0.000
260	X	259	VAL	0	0.026	0.012	33.046	0.003	0.003	0.000	0.000	0.000	0.000
261	X	260	PRO	0	0.022	0.041	33.901	-0.007	-0.007	0.000	0.000	0.000	0.000
262	X	261	ILE	0	0.032	0.043	35.578	0.007	0.007	0.000	0.000	0.000	0.000
263	X	262	TYR	0	0.044	0.008	37.581	-0.009	-0.009	0.000	0.000	0.000	0.000
264	X	263	TRP	0	0.053	0.024	35.198	0.002	0.002	0.000	0.000	0.000	0.000
265	X	264	ALA	0	-0.030	-0.009	38.079	-0.003	-0.003	0.000	0.000	0.000	0.000
266	X	265	GLU	-1	-0.892	-0.954	39.860	-0.062	-0.062	0.000	0.000	0.000	0.000
267	X	266	ILE	0	0.007	0.005	43.013	-0.004	-0.004	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.044	-0.021	42.004	0.001	0.001	0.000	0.000	0.000	0.000
269	X	268	ASN	0	-0.011	-0.010	44.871	-0.006	-0.006	0.000	0.000	0.000	0.000
270	X	269	LEU	0	0.032	0.018	48.459	0.001	0.001	0.000	0.000	0.000	0.000
271	X	270	LYS	1	0.889	0.972	50.640	0.050	0.050	0.000	0.000	0.000	0.000
272	X	271	TYR	0	0.042	-0.021	53.332	-0.002	-0.002	0.000	0.000	0.000	0.000
273	X	272	LYS	1	0.981	1.000	52.118	0.029	0.029	0.000	0.000	0.000	0.000
274	X	273	PRO	0	0.026	0.025	47.933	0.002	0.002	0.000	0.000	0.000	0.000
275	X	274	ASN	0	0.009	-0.014	49.428	0.000	0.000	0.000	0.000	0.000	0.000
276	X	275	LEU	0	0.021	0.009	43.125	-0.001	-0.001	0.000	0.000	0.000	0.000
277	X	276	VAL	0	-0.004	0.015	47.353	0.003	0.003	0.000	0.000	0.000	0.000
278	X	277	LEU	0	-0.015	-0.022	44.914	-0.004	-0.004	0.000	0.000	0.000	0.000
279	X	278	GLY	0	-0.011	0.003	46.344	0.003	0.003	0.000	0.000	0.000	0.000
280	X	279	GLU	-1	-0.894	-0.954	44.392	-0.029	-0.029	0.000	0.000	0.000	0.000
281	X	280	ASN	0	-0.017	-0.011	41.831	0.003	0.003	0.000	0.000	0.000	0.000
282	X	281	SER	0	0.023	0.007	40.890	-0.003	-0.003	0.000	0.000	0.000	0.000
283	X	282	LEU	0	0.081	0.049	40.794	0.001	0.001	0.000	0.000	0.000	0.000
284	X	283	ASP	-1	-0.905	-0.951	39.294	-0.037	-0.037	0.000	0.000	0.000	0.000
285	X	284	ALA	0	-0.012	-0.014	36.619	0.000	0.000	0.000	0.000	0.000	0.000
286	X	285	THR	0	-0.024	-0.040	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
287	X	286	LYS	1	0.903	0.967	36.059	0.003	0.003	0.000	0.000	0.000	0.000
288	X	287	LYS	1	0.948	0.978	32.786	0.046	0.046	0.000	0.000	0.000	0.000
289	X	288	HIS	0	0.005	-0.010	29.344	0.004	0.004	0.000	0.000	0.000	0.000
290	X	289	PHE	0	-0.012	-0.038	31.336	0.002	0.002	0.000	0.000	0.000	0.000
291	X	290	ASP	-1	-0.867	-0.914	32.518	0.011	0.011	0.000	0.000	0.000	0.000
292	X	291	GLN	0	0.042	0.021	25.208	0.008	0.008	0.000	0.000	0.000	0.000
293	X	292	GLN	0	-0.057	-0.038	26.826	0.013	0.013	0.000	0.000	0.000	0.000
294	X	293	LYS	1	0.863	0.906	28.528	-0.014	-0.014	0.000	0.000	0.000	0.000
295	X	294	GLU	-1	-0.971	-0.969	25.906	0.042	0.042	0.000	0.000	0.000	0.000
296	X	295	LEU	0	-0.107	-0.050	22.122	0.013	0.013	0.000	0.000	0.000	0.000
297	X	296	TYR	0	-0.073	-0.081	22.740	0.003	0.003	0.000	0.000	0.000	0.000
298	X	297	GLY	0	0.065	0.048	26.563	0.010	0.010	0.000	0.000	0.000	0.000
299	X	298	ASP	-1	-0.861	-0.922	29.842	0.049	0.049	0.000	0.000	0.000	0.000
300	X	299	ASN	0	-0.049	-0.030	30.124	-0.009	-0.009	0.000	0.000	0.000	0.000
301	X	300	TYR	0	0.015	-0.001	33.005	-0.007	-0.007	0.000	0.000	0.000	0.000
302	X	301	LEU	0	-0.035	-0.021	34.123	-0.004	-0.004	0.000	0.000	0.000	0.000
303	X	302	VAL	0	0.026	0.018	35.437	0.001	0.001	0.000	0.000	0.000	0.000
304	X	303	ASN	0	-0.033	-0.046	36.760	-0.011	-0.011	0.000	0.000	0.000	0.000
305	X	304	LEU	0	-0.007	-0.003	37.593	0.004	0.004	0.000	0.000	0.000	0.000
306	X	305	VAL	0	-0.005	-0.012	41.019	-0.005	-0.005	0.000	0.000	0.000	0.000
307	X	306	ASN	0	-0.032	-0.020	42.121	-0.001	-0.001	0.000	0.000	0.000	0.000
308	X	307	GLN	0	-0.028	0.023	45.953	-0.003	-0.003	0.000	0.000	0.000	0.000
309	X	308	LYS	1	0.941	0.951	49.275	0.010	0.010	0.000	0.000	0.000	0.000
310	X	309	GLY	0	0.108	0.048	52.758	0.001	0.001	0.000	0.000	0.000	0.000
311	X	310	HIS	0	-0.082	-0.041	47.807	-0.003	-0.003	0.000	0.000	0.000	0.000
312	X	311	GLU	-1	-0.880	-0.946	49.600	-0.019	-0.019	0.000	0.000	0.000	0.000
313	X	312	LEU	0	-0.025	-0.021	44.609	-0.003	-0.003	0.000	0.000	0.000	0.000
314	X	313	PRO	0	0.021	0.009	46.006	0.002	0.002	0.000	0.000	0.000	0.000
315	X	314	VAL	0	0.001	-0.006	40.093	0.002	0.002	0.000	0.000	0.000	0.000
316	X	315	LYS	1	0.832	0.918	40.763	0.030	0.030	0.000	0.000	0.000	0.000
317	X	316	GLU	-1	-0.843	-0.917	43.967	-0.017	-0.017	0.000	0.000	0.000	0.000
318	X	317	GLY	0	-0.012	-0.008	44.726	0.002	0.002	0.000	0.000	0.000	0.000
319	X	318	TYR	0	-0.022	-0.021	35.878	0.001	0.001	0.000	0.000	0.000	0.000
320	X	319	GLU	-1	-0.887	-0.944	42.013	-0.003	-0.003	0.000	0.000	0.000	0.000
321	X	320	SER	0	-0.031	0.000	44.217	0.003	0.003	0.000	0.000	0.000	0.000
322	X	321	VAL	0	0.013	-0.005	41.402	0.002	0.002	0.000	0.000	0.000	0.000
323	X	322	VAL	0	-0.026	-0.015	39.532	0.003	0.003	0.000	0.000	0.000	0.000
324	X	323	HIS	0	-0.037	-0.027	42.148	0.003	0.003	0.000	0.000	0.000	0.000
325	X	324	ALA	0	-0.043	-0.012	45.513	0.003	0.003	0.000	0.000	0.000	0.000
326	X	325	LEU	0	-0.072	-0.044	39.679	0.001	0.001	0.000	0.000	0.000	0.000
327	X	326	ASN	0	-0.039	-0.004	43.494	0.004	0.004	0.000	0.000	0.000	0.000
328	X	327	ASP	-1	-0.762	-0.859	37.836	0.027	0.027	0.000	0.000	0.000	0.000
329	X	328	PRO	0	-0.001	0.005	40.424	0.001	0.001	0.000	0.000	0.000	0.000
330	X	329	LYS	1	0.906	0.957	35.247	-0.058	-0.058	0.000	0.000	0.000	0.000
331	X	330	ILE	0	-0.018	0.004	34.653	0.000	0.000	0.000	0.000	0.000	0.000
332	X	331	HIS	1	0.841	0.914	36.291	-0.043	-0.043	0.000	0.000	0.000	0.000
333	X	332	TYR	0	0.049	0.035	38.216	-0.004	-0.004	0.000	0.000	0.000	0.000
334	X	333	VAL	0	0.008	0.005	39.217	0.002	0.002	0.000	0.000	0.000	0.000
335	X	334	TYR	0	-0.037	-0.010	40.778	-0.003	-0.003	0.000	0.000	0.000	0.000
336	X	335	PHE	0	0.042	0.001	41.046	0.002	0.002	0.000	0.000	0.000	0.000
337	X	336	ASP	-1	-0.907	-0.942	43.093	-0.010	-0.010	0.000	0.000	0.000	0.000
338	X	337	PHE	0	0.008	0.017	38.083	0.003	0.003	0.000	0.000	0.000	0.000
339	X	338	HIS	0	-0.007	-0.033	43.210	-0.006	-0.006	0.000	0.000	0.000	0.000
340	X	339	HIS	0	-0.002	0.006	45.146	0.004	0.004	0.000	0.000	0.000	0.000
341	X	340	GLU	-1	-0.798	-0.941	46.711	0.003	0.003	0.000	0.000	0.000	0.000
342	X	341	CYS	0	-0.024	-0.050	42.136	0.002	0.002	0.000	0.000	0.000	0.000
343	X	342	ARG	1	0.978	0.992	38.879	-0.004	-0.004	0.000	0.000	0.000	0.000
344	X	343	LYS	1	0.930	0.985	43.578	-0.008	-0.008	0.000	0.000	0.000	0.000
345	X	344	MET	0	0.026	0.027	45.342	0.004	0.004	0.000	0.000	0.000	0.000
346	X	345	GLN	0	0.008	0.017	39.478	-0.003	-0.003	0.000	0.000	0.000	0.000
347	X	346	TRP	0	0.028	0.006	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
348	X	347	HIS	0	0.013	0.014	41.385	0.005	0.005	0.000	0.000	0.000	0.000
349	X	348	ARG	1	0.891	0.956	43.464	0.000	0.000	0.000	0.000	0.000	0.000
350	X	349	VAL	0	0.032	0.029	36.587	0.000	0.000	0.000	0.000	0.000	0.000
351	X	350	LYS	1	0.993	0.997	37.410	-0.047	-0.047	0.000	0.000	0.000	0.000
352	X	351	LEU	0	-0.016	-0.001	40.669	0.002	0.002	0.000	0.000	0.000	0.000
353	X	352	LEU	0	-0.037	-0.009	37.269	0.000	0.000	0.000	0.000	0.000	0.000
354	X	353	ILE	0	0.026	0.000	35.605	0.001	0.001	0.000	0.000	0.000	0.000
355	X	354	ASP	-1	-0.860	-0.915	38.750	0.049	0.049	0.000	0.000	0.000	0.000
356	X	355	HIS	0	-0.093	-0.050	41.935	0.003	0.003	0.000	0.000	0.000	0.000
357	X	356	LEU	0	-0.009	-0.023	35.614	-0.001	-0.001	0.000	0.000	0.000	0.000
358	X	357	GLU	-1	-0.854	-0.925	38.485	0.071	0.071	0.000	0.000	0.000	0.000
359	X	358	LYS	1	0.865	0.938	39.610	-0.034	-0.034	0.000	0.000	0.000	0.000
360	X	359	LEU	0	-0.127	-0.056	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
361	X	360	GLY	0	-0.006	-0.002	38.948	0.000	0.000	0.000	0.000	0.000	0.000
362	X	361	LEU	0	-0.066	-0.009	32.333	0.006	0.006	0.000	0.000	0.000	0.000
363	X	362	SER	0	0.081	0.023	33.970	0.000	0.000	0.000	0.000	0.000	0.000
364	X	363	ASN	0	-0.001	-0.007	32.380	0.007	0.007	0.000	0.000	0.000	0.000
365	X	364	GLU	-1	-0.923	-0.978	31.257	0.137	0.137	0.000	0.000	0.000	0.000
366	X	365	ASP	-1	-0.836	-0.868	29.154	0.136	0.136	0.000	0.000	0.000	0.000
367	X	366	PHE	0	-0.011	-0.007	25.158	-0.008	-0.008	0.000	0.000	0.000	0.000
368	X	367	PHE	0	0.009	-0.007	17.753	0.011	0.011	0.000	0.000	0.000	0.000
369	X	368	HIS	0	0.049	0.025	22.357	0.016	0.016	0.000	0.000	0.000	0.000
370	X	369	LYS	1	0.926	0.987	13.938	-0.761	-0.761	0.000	0.000	0.000	0.000
371	X	370	VAL	0	0.033	0.011	21.004	-0.012	-0.012	0.000	0.000	0.000	0.000
372	X	371	ILE	0	-0.034	-0.009	15.598	0.055	0.055	0.000	0.000	0.000	0.000
373	X	372	ASP	-1	-0.773	-0.903	16.298	0.893	0.893	0.000	0.000	0.000	0.000
374	X	373	SER	0	-0.002	-0.008	17.036	0.061	0.061	0.000	0.000	0.000	0.000
375	X	374	ASN	0	-0.095	-0.048	13.396	0.098	0.098	0.000	0.000	0.000	0.000
376	X	375	GLY	0	-0.012	0.005	12.370	0.237	0.237	0.000	0.000	0.000	0.000
377	X	376	ASN	0	-0.083	-0.050	12.073	0.289	0.289	0.000	0.000	0.000	0.000
378	X	377	THR	0	-0.027	-0.027	14.421	-0.091	-0.091	0.000	0.000	0.000	0.000
379	X	378	VAL	0	-0.057	-0.023	17.243	0.003	0.003	0.000	0.000	0.000	0.000
380	X	379	GLU	-1	-0.950	-0.983	20.632	0.299	0.299	0.000	0.000	0.000	0.000
381	X	380	ILE	0	-0.038	-0.007	19.197	0.024	0.024	0.000	0.000	0.000	0.000
382	X	381	VAL	0	-0.019	-0.010	22.877	-0.022	-0.022	0.000	0.000	0.000	0.000
383	X	382	ASN	0	-0.041	-0.021	24.586	-0.030	-0.030	0.000	0.000	0.000	0.000
384	X	383	GLU	-1	-0.957	-0.973	22.652	0.296	0.296	0.000	0.000	0.000	0.000
385	X	384	GLN	0	-0.010	0.011	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
386	X	385	HIS	0	-0.041	-0.030	25.756	-0.011	-0.011	0.000	0.000	0.000	0.000
387	X	386	SER	0	-0.048	-0.063	28.323	-0.018	-0.018	0.000	0.000	0.000	0.000
388	X	387	VAL	0	-0.006	0.003	26.678	0.003	0.003	0.000	0.000	0.000	0.000
389	X	388	VAL	0	0.021	0.017	29.218	-0.008	-0.008	0.000	0.000	0.000	0.000
390	X	389	ARG	1	0.872	0.955	29.921	0.027	0.027	0.000	0.000	0.000	0.000
391	X	390	THR	0	0.004	-0.003	31.051	-0.005	-0.005	0.000	0.000	0.000	0.000
392	X	391	ASN	0	0.028	0.000	32.276	-0.008	-0.008	0.000	0.000	0.000	0.000
393	X	392	CYS	0	-0.088	-0.038	30.527	0.001	0.001	0.000	0.000	0.000	0.000
394	X	393	MET	0	-0.100	-0.040	32.983	-0.006	-0.006	0.000	0.000	0.000	0.000
395	X	394	ASP	-1	-0.804	-0.888	36.264	-0.028	-0.028	0.000	0.000	0.000	0.000
396	X	395	CYS	0	-0.022	-0.026	36.127	-0.003	-0.003	0.000	0.000	0.000	0.000
397	X	396	LEU	0	0.053	0.033	29.509	0.007	0.007	0.000	0.000	0.000	0.000
398	X	397	ASP	-1	-0.847	-0.916	33.187	-0.040	-0.040	0.000	0.000	0.000	0.000
399	X	398	ARG	1	0.813	0.903	35.638	0.027	0.027	0.000	0.000	0.000	0.000
400	X	399	THR	0	0.033	0.009	32.720	0.006	0.006	0.000	0.000	0.000	0.000
401	X	400	ASN	0	0.053	0.026	28.763	0.004	0.004	0.000	0.000	0.000	0.000
402	X	401	VAL	0	-0.033	-0.008	31.639	0.010	0.010	0.000	0.000	0.000	0.000
403	X	402	VAL	0	-0.015	-0.015	33.416	0.007	0.007	0.000	0.000	0.000	0.000
404	X	403	GLN	0	-0.013	-0.007	27.494	0.003	0.003	0.000	0.000	0.000	0.000
405	X	404	SER	0	0.016	0.034	29.613	0.013	0.013	0.000	0.000	0.000	0.000
406	X	405	VAL	0	0.010	-0.009	30.657	0.010	0.010	0.000	0.000	0.000	0.000
407	X	406	LEU	0	0.009	-0.011	31.040	0.007	0.007	0.000	0.000	0.000	0.000
408	X	407	ALA	0	0.006	0.004	27.195	0.009	0.009	0.000	0.000	0.000	0.000
409	X	408	GLN	0	-0.069	-0.037	29.067	0.002	0.002	0.000	0.000	0.000	0.000
410	X	409	TRP	0	-0.046	-0.018	31.365	0.009	0.009	0.000	0.000	0.000	0.000
411	X	410	VAL	0	0.004	0.008	27.615	0.004	0.004	0.000	0.000	0.000	0.000
412	X	411	LEU	0	0.012	0.009	25.692	0.010	0.010	0.000	0.000	0.000	0.000
413	X	412	GLN	0	-0.033	-0.021	28.906	0.009	0.009	0.000	0.000	0.000	0.000
414	X	413	LYS	1	0.875	0.939	31.124	-0.117	-0.117	0.000	0.000	0.000	0.000
415	X	414	GLU	-1	-0.867	-0.934	25.065	0.196	0.196	0.000	0.000	0.000	0.000
416	X	415	PHE	0	0.003	-0.027	26.720	0.013	0.013	0.000	0.000	0.000	0.000
417	X	416	GLU	-1	-0.824	-0.908	29.736	0.125	0.125	0.000	0.000	0.000	0.000
418	X	417	SER	0	-0.057	-0.010	28.277	0.011	0.011	0.000	0.000	0.000	0.000
419	X	418	ALA	0	-0.034	-0.014	26.837	0.011	0.011	0.000	0.000	0.000	0.000
420	X	419	ASP	-1	-0.884	-0.943	28.939	0.187	0.187	0.000	0.000	0.000	0.000
421	X	420	VAL	0	-0.032	-0.011	28.021	-0.005	-0.005	0.000	0.000	0.000	0.000
422	X	421	VAL	0	-0.071	-0.029	31.441	-0.013	-0.013	0.000	0.000	0.000	0.000
423	X	422	ALA	0	0.028	0.014	34.517	0.004	0.004	0.000	0.000	0.000	0.000
424	X	423	THR	0	0.041	0.017	37.535	-0.001	-0.001	0.000	0.000	0.000	0.000
425	X	424	GLY	0	-0.049	-0.012	38.231	-0.006	-0.006	0.000	0.000	0.000	0.000
426	X	425	SER	0	-0.069	-0.030	37.033	-0.006	-0.006	0.000	0.000	0.000	0.000
427	X	426	THR	0	0.022	-0.001	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
428	X	427	TRP	0	0.016	0.016	30.814	-0.002	-0.002	0.000	0.000	0.000	0.000
429	X	428	GLU	-1	-0.875	-0.943	33.977	0.075	0.075	0.000	0.000	0.000	0.000
430	X	429	ASP	-1	-0.920	-0.955	35.548	0.062	0.062	0.000	0.000	0.000	0.000
431	X	430	ASN	0	-0.062	-0.026	33.529	-0.004	-0.004	0.000	0.000	0.000	0.000
432	X	431	ALA	0	0.048	0.007	34.411	-0.001	-0.001	0.000	0.000	0.000	0.000
433	X	432	PRO	0	0.009	-0.011	32.857	-0.005	-0.005	0.000	0.000	0.000	0.000
434	X	433	LEU	0	0.057	0.052	28.021	-0.005	-0.005	0.000	0.000	0.000	0.000
435	X	434	LEU	0	0.023	0.020	30.106	-0.003	-0.003	0.000	0.000	0.000	0.000
436	X	435	THR	0	-0.040	-0.020	31.986	-0.011	-0.011	0.000	0.000	0.000	0.000
437	X	436	SER	0	-0.027	-0.018	26.912	-0.009	-0.009	0.000	0.000	0.000	0.000
438	X	437	TYR	0	-0.021	-0.013	27.365	-0.008	-0.008	0.000	0.000	0.000	0.000
439	X	438	GLN	0	-0.032	-0.040	28.263	-0.011	-0.011	0.000	0.000	0.000	0.000
440	X	439	ASN	0	0.002	-0.001	28.543	-0.015	-0.015	0.000	0.000	0.000	0.000
441	X	440	LEU	0	0.002	0.029	21.792	-0.017	-0.017	0.000	0.000	0.000	0.000
442	X	441	TRP	0	0.021	-0.014	25.521	-0.025	-0.025	0.000	0.000	0.000	0.000
443	X	442	ALA	0	-0.062	-0.025	27.516	-0.012	-0.012	0.000	0.000	0.000	0.000
444	X	443	ASP	-1	-0.815	-0.928	24.943	-0.078	-0.078	0.000	0.000	0.000	0.000
445	X	444	ASN	0	-0.017	0.035	23.615	-0.031	-0.031	0.000	0.000	0.000	0.000
446	X	445	ALA	0	-0.032	-0.025	25.379	-0.015	-0.015	0.000	0.000	0.000	0.000
447	X	446	ASP	-1	-0.882	-0.940	27.972	-0.083	-0.083	0.000	0.000	0.000	0.000
448	X	447	ALA	0	-0.027	-0.004	23.543	-0.015	-0.015	0.000	0.000	0.000	0.000
449	X	448	VAL	0	-0.066	-0.048	24.043	-0.021	-0.021	0.000	0.000	0.000	0.000
450	X	449	SER	0	-0.075	-0.039	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
451	X	450	VAL	0	0.055	0.051	25.627	0.000	0.000	0.000	0.000	0.000	0.000
452	X	451	ALA	0	-0.119	-0.074	28.247	-0.015	-0.015	0.000	0.000	0.000	0.000
453	X	452	TYR	0	-0.064	-0.039	29.915	0.000	0.000	0.000	0.000	0.000	0.000
454	X	453	SER	0	0.036	0.033	33.598	0.003	0.003	0.000	0.000	0.000	0.000
455	X	454	GLY	0	-0.001	0.007	36.152	0.000	0.000	0.000	0.000	0.000	0.000
456	X	455	THR	0	-0.057	-0.035	38.885	0.004	0.004	0.000	0.000	0.000	0.000
457	X	456	GLY	0	0.036	-0.005	41.186	-0.003	-0.003	0.000	0.000	0.000	0.000
458	X	457	NME	0	0.001	0.026	44.960	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:SER )