FMO DATABASE

FMODB ID: YNVV2

Calculation Name: 1W26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W26

Chain ID: A

ChEMBL ID:

UniProt ID: P0A850

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6069819.281264
FMO2-HF: Nuclear repulsion	5901077.58063
FMO2-HF: Total energy	-168741.700634
FMO2-MP2: Total energy	-169235.921566

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:1:MET)

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

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.
-30.198	-27.619	22.72	-11.097	-14.202	0.042

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.025

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	3	VAL	0	-0.019	-0.024	2.285	-1.966	-0.091	1.905	-1.089	-2.691	-0.006
4	A	4	SER	0	0.040	0.030	5.158	0.736	0.846	-0.001	-0.011	-0.097	0.000
5	A	5	VAL	0	-0.004	0.005	8.670	-0.119	-0.119	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.863	-0.927	10.514	-0.733	-0.733	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.001	14.152	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.044	-0.015	16.886	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.011	-0.022	19.364	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.081	0.063	22.338	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.046	0.019	20.063	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.030	0.005	18.208	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.873	0.920	13.379	0.518	0.518	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.811	0.878	12.637	0.778	0.778	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	0.001	6.412	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.007	-0.014	8.508	0.195	0.195	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.015	-0.011	3.229	-1.412	-0.866	0.028	-0.105	-0.471	-0.001
18	A	18	THR	0	0.006	-0.015	4.322	0.835	0.994	-0.001	-0.017	-0.140	0.000
19	A	19	ILE	0	-0.065	-0.022	2.921	-2.175	-0.640	0.226	-0.836	-0.925	-0.009
20	A	20	ALA	0	0.087	0.038	4.708	0.063	0.104	-0.001	-0.004	-0.036	0.000
21	A	21	ALA	0	0.048	0.032	6.225	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.909	-0.968	8.421	0.975	0.975	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.001	-0.010	5.576	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.003	0.008	7.936	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.973	-0.985	10.709	0.162	0.162	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.062	-0.035	10.602	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.048	0.019	10.959	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.014	0.021	12.980	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.871	0.929	15.863	-0.285	-0.285	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.066	-0.039	14.961	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.772	-0.883	16.763	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.079	-0.032	18.440	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.056	-0.036	19.829	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.026	0.010	18.983	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.043	0.035	22.170	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.009	-0.014	24.336	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.948	0.983	22.969	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.910	0.966	25.514	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.040	-0.021	27.654	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.919	0.974	29.893	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.019	-0.008	30.205	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.905	-0.963	27.503	0.111	0.111	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.020	0.007	28.983	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.039	-0.009	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.851	0.937	24.628	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.988	0.972	30.446	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.003	0.004	28.123	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.954	0.987	29.092	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.013	0.014	26.158	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.078	0.040	23.083	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.058	0.012	20.637	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.019	-0.002	18.663	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.050	0.031	19.778	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.017	-0.011	22.375	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.058	0.025	18.318	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.020	0.010	20.406	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.892	0.941	21.169	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.059	-0.037	23.425	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.067	0.040	20.213	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.023	0.000	20.575	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.044	-0.026	21.801	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.041	0.022	18.117	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.937	0.965	14.778	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.039	0.039	16.270	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.859	-0.927	16.235	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.013	-0.008	12.930	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.033	-0.032	11.665	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.011	0.009	11.487	-0.151	-0.151	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.908	-0.956	12.028	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.046	-0.037	7.954	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.004	0.016	6.948	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.020	0.033	7.581	-0.434	-0.434	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.943	0.969	7.399	-0.520	-0.520	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.011	-0.014	2.333	-0.634	0.634	0.485	-0.417	-1.336	-0.001
75	A	75	PHE	0	0.030	0.012	2.874	-4.475	-3.072	0.357	-0.846	-0.914	-0.009
76	A	76	ILE	0	0.016	0.007	5.484	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.921	-0.956	2.225	1.093	1.794	1.257	-0.569	-1.390	-0.008
78	A	78	ALA	0	-0.023	-0.019	2.396	-0.015	1.053	1.392	-0.799	-1.661	-0.010
79	A	79	ILE	0	-0.002	0.008	3.456	0.961	0.966	0.079	0.144	-0.227	-0.001
80	A	80	ILE	0	-0.008	-0.001	6.009	0.396	0.396	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.744	0.845	2.208	-18.730	-24.862	16.994	-6.548	-4.314	0.087
82	A	82	GLU	-1	-0.962	-0.979	6.172	-0.857	-0.857	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.870	0.933	8.562	-0.412	-0.412	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.009	0.025	8.753	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.037	0.005	11.268	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.042	-0.021	11.866	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.052	0.035	14.683	0.056	0.056	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.000	-0.003	18.324	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.043	-0.025	16.678	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.005	0.002	12.406	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.015	0.014	14.808	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.042	-0.017	9.485	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.018	-0.001	13.170	0.123	0.123	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.024	-0.011	13.277	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.055	0.054	13.420	0.064	0.064	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.948	-0.986	14.978	-0.305	-0.305	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.006	-0.013	12.331	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.987	1.005	14.699	0.261	0.261	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.032	-0.032	15.157	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.055	-0.028	15.496	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.916	-0.960	13.040	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.915	-0.959	7.641	0.305	0.305	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.036	-0.034	8.026	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.037	0.035	7.568	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.082	-0.040	6.024	0.032	0.032	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.046	0.014	9.551	-0.291	-0.291	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.022	-0.010	9.260	0.130	0.130	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.846	-0.896	11.775	-0.724	-0.724	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.013	-0.026	10.753	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.771	-0.884	15.870	-0.352	-0.352	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.057	-0.021	14.683	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.025	0.000	17.343	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.039	-0.010	19.908	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.934	-0.968	21.332	-0.120	-0.120	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.037	-0.030	23.510	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.895	-0.928	27.034	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.051	-0.033	29.797	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.008	-0.018	32.603	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.001	-0.018	35.759	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.025	35.164	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.904	-0.963	39.351	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.141	-0.074	42.221	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.042	0.018	39.185	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.974	-0.990	43.747	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.051	-0.028	44.668	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.883	-0.949	47.719	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.941	0.976	50.369	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.029	-0.012	51.517	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.028	-0.006	54.657	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.005	-0.016	55.923	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.956	-0.980	58.714	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.017	0.006	59.565	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.007	-0.017	62.187	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.941	-0.988	65.912	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.035	0.019	68.474	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.838	-0.911	64.210	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.012	-0.017	65.213	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.884	-0.923	66.888	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.048	0.025	68.250	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.013	0.006	63.068	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.012	-0.008	66.335	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.960	-0.969	69.068	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.025	-0.024	65.107	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.029	-0.004	64.574	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.940	0.962	67.936	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.951	0.969	70.352	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.072	-0.030	63.156	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.065	-0.016	68.113	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	-0.012	70.554	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.007	-0.012	73.977	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.045	-0.014	74.494	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.892	0.985	78.815	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.903	-0.985	82.441	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.751	0.881	82.981	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.915	-0.981	87.642	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.048	-0.031	89.025	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.017	-0.026	86.713	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.014	0.018	81.912	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.894	-0.939	81.027	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.105	-0.068	77.217	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.928	-0.974	74.955	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.776	-0.843	76.210	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.792	0.870	74.835	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.005	-0.003	78.150	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.034	-0.028	79.483	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.000	-0.011	81.177	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.809	-0.882	81.883	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.042	-0.016	77.136	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.038	0.023	82.573	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.003	81.356	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.049	-0.027	82.411	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.015	-0.011	80.556	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.917	-0.978	82.955	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.033	-0.006	86.430	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.997	-0.996	82.559	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.948	-0.956	83.587	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.019	0.015	78.261	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.894	-0.955	73.224	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.028	-0.015	76.120	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.016	-0.009	76.872	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.919	0.969	77.009	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.031	0.000	78.890	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.046	-0.027	80.392	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.887	-0.926	81.024	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.021	73.613	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.003	0.011	75.130	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.026	-0.064	73.657	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.002	-0.016	72.467	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.006	0.012	72.847	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.045	0.026	72.950	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.086	-0.054	68.352	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.012	0.020	68.186	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.869	0.987	68.709	0.028	0.028	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.041	-0.005	69.998	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.002	0.004	71.528	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.015	0.005	70.814	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.048	0.020	73.435	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.003	-0.016	76.296	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.829	-0.932	74.525	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.918	-0.975	76.609	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.036	-0.013	79.567	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.019	-0.009	80.662	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.906	0.975	78.676	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.022	-0.022	83.121	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.067	-0.020	86.890	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.958	0.971	87.984	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.014	-0.004	88.038	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.041	-0.012	89.085	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.934	-0.945	90.806	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.912	-0.954	90.093	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.038	-0.033	89.233	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.050	-0.024	87.405	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.003	0.016	83.022	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.905	-0.953	83.991	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.011	-0.012	77.568	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.002	-0.001	75.956	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.031	-0.001	73.047	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.040	0.009	69.508	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.839	-0.948	69.371	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.978	-0.991	64.014	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.047	-0.001	66.256	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.017	-0.010	65.755	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.025	0.032	67.105	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.907	-0.979	68.728	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.106	-0.061	70.832	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.045	-0.033	73.527	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.860	0.962	66.736	0.043	0.043	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.029	0.036	72.538	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.887	0.941	74.574	0.034	0.034	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.013	0.014	77.749	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.010	-0.012	80.230	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.904	0.961	81.912	0.023	0.023	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.003	-0.014	78.292	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.019	84.083	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.006	-0.002	82.313	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.033	0.019	85.496	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.015	-0.007	84.257	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.827	0.930	85.582	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.907	0.942	83.689	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.029	0.016	83.471	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.790	-0.874	80.124	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.860	-0.947	80.387	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.882	0.951	71.817	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.871	-0.954	77.830	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.028	-0.036	74.142	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.045	0.031	74.650	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.984	-1.002	75.045	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.039	0.025	74.115	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.009	0.011	76.027	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.078	0.028	74.200	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.993	-0.995	72.828	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.012	0.004	71.098	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.018	0.049	70.233	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.932	0.981	68.834	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.823	0.911	67.088	0.016	0.016	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.045	-0.036	64.278	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.034	0.025	63.408	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.036	0.036	64.469	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.946	-0.980	64.879	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.897	-0.916	68.500	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.021	-0.013	71.699	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.040	-0.069	72.244	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.049	0.005	72.117	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-1.006	-1.011	71.848	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.050	0.017	69.034	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.001	0.008	66.832	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.854	0.906	66.772	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.020	0.009	65.274	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.817	-0.872	61.157	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.004	-0.028	62.011	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.829	0.928	61.884	0.013	0.013	0.000	0.000	0.000	0.000
272	A	272	LYN	0	0.056	0.044	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.072	-0.039	57.648	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.013	-0.005	57.075	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.882	-0.946	57.608	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.890	0.936	52.662	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.922	-0.963	52.767	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.029	0.013	52.798	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.937	0.985	47.140	0.022	0.022	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.030	-0.036	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.051	0.044	48.597	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.011	0.006	49.667	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.893	0.958	41.235	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.031	0.013	45.333	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.950	1.032	45.858	0.036	0.036	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.008	-0.007	45.091	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.912	0.963	38.037	0.050	0.050	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.041	-0.081	42.115	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.028	-0.021	42.854	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.038	0.017	41.047	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.020	-0.015	36.719	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.922	-0.953	38.791	-0.079	-0.079	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.014	-0.015	40.422	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.018	-0.026	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.023	-0.030	35.108	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.933	0.977	36.650	0.068	0.068	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.031	-0.010	38.134	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.044	-0.011	32.721	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.906	-0.929	33.283	-0.113	-0.113	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.014	-0.013	26.411	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.941	-0.963	25.440	-0.216	-0.216	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.055	-0.048	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.013	0.003	21.836	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.046	-0.005	23.684	0.020	0.020	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.012	0.014	21.117	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.020	-0.016	21.839	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.039	0.013	24.686	0.020	0.020	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.864	-0.935	25.958	-0.221	-0.221	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.019	-0.019	24.945	0.012	0.012	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.863	-0.943	27.392	-0.107	-0.107	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.039	0.000	30.211	0.014	0.014	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.921	-0.956	29.025	-0.155	-0.155	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.032	-0.011	29.940	0.012	0.012	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.000	-0.006	32.535	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.845	0.942	32.302	0.145	0.145	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.920	0.949	29.916	0.133	0.133	0.000	0.000	0.000	0.000
317	A	317	GLN	0	0.001	0.012	36.580	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.010	0.002	38.544	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.023	-0.012	39.567	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.039	-0.022	39.981	0.004	0.004	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.984	1.006	41.945	0.068	0.068	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.065	0.009	43.610	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.048	-0.047	45.887	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.003	0.010	42.791	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	ASN	0	0.002	-0.003	41.797	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.890	-0.964	36.623	-0.085	-0.085	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.844	0.909	33.029	0.097	0.097	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.002	0.012	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.001	-0.011	36.545	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.090	-0.040	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.880	-0.934	35.412	-0.098	-0.098	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.028	0.008	38.652	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.029	0.006	37.957	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.949	0.973	29.772	0.184	0.184	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.900	-0.965	36.308	-0.132	-0.132	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.051	-0.020	38.236	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.066	-0.041	35.873	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.871	-0.933	32.826	-0.165	-0.165	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.906	-0.947	34.419	-0.101	-0.101	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.054	0.005	35.831	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.004	0.007	32.091	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.982	0.989	31.020	0.154	0.154	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.931	0.971	32.176	0.087	0.087	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.914	0.966	32.511	0.094	0.094	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.031	0.015	26.864	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.018	0.015	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.007	-0.005	30.778	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.001	0.009	29.316	0.008	0.008	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.014	-0.021	24.186	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.004	0.010	27.488	0.006	0.006	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.002	-0.011	30.458	0.009	0.009	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.031	0.018	27.290	0.009	0.009	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.814	-0.912	26.577	-0.066	-0.066	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.063	-0.028	28.014	0.011	0.011	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.020	-0.018	27.941	0.010	0.010	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.865	0.940	23.383	0.061	0.061	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.023	0.006	27.330	0.012	0.012	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.054	-0.031	29.810	0.006	0.006	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.974	-0.984	28.585	0.039	0.039	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.070	-0.010	29.738	0.006	0.006	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.891	0.945	29.901	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.036	0.007	31.412	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.905	-0.977	33.305	0.014	0.014	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.806	-0.912	33.867	0.012	0.012	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.941	-0.959	37.668	0.017	0.017	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.818	0.904	39.321	0.012	0.012	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.008	-0.005	35.941	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.854	0.936	39.100	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.108	0.051	41.911	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.002	0.007	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.033	-0.032	38.732	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.975	-0.977	42.754	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.955	-0.968	45.802	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	374	MET	0	-0.067	-0.033	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	ALA	0	-0.033	-0.024	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.089	-0.053	47.415	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.007	0.004	49.849	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.047	-0.014	46.657	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.910	-0.961	51.791	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.877	-0.936	51.568	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.026	0.016	49.732	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.941	0.944	48.258	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.867	-0.921	47.673	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.017	0.013	44.188	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.020	-0.004	43.550	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.999	-1.000	42.811	0.013	0.013	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.071	-0.033	39.479	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.033	-0.009	37.890	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.076	-0.037	38.049	0.002	0.002	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.901	0.945	37.310	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	391	ASN	0	0.033	0.020	34.419	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.925	0.938	28.971	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.928	-0.948	29.083	-0.039	-0.039	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.039	0.022	31.586	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.052	-0.015	33.611	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.886	-0.940	28.216	-0.026	-0.026	0.000	0.000	0.000	0.000
397	A	397	ASN	0	-0.011	-0.005	30.973	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	MET	0	0.053	0.022	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.833	0.923	30.853	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	400	ASN	0	0.017	-0.002	28.188	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.003	0.021	31.932	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.012	0.001	35.495	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.040	-0.027	29.135	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.893	-0.946	33.679	-0.061	-0.061	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.904	-0.953	34.556	-0.025	-0.025	0.000	0.000	0.000	0.000
406	A	406	GLN	0	0.033	0.006	35.462	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.009	0.010	33.051	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.020	-0.003	34.994	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.796	-0.906	38.153	-0.018	-0.018	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.054	-0.019	36.155	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.077	-0.037	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.040	-0.037	39.183	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.016	0.013	40.931	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.871	0.939	37.228	0.025	0.025	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.073	0.036	41.915	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.945	0.979	44.170	0.040	0.040	0.000	0.000	0.000	0.000
417	A	417	VAL	0	-0.029	-0.008	46.617	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.043	0.015	49.051	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.917	-0.994	52.170	-0.017	-0.017	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.866	0.956	54.652	0.030	0.030	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.889	-0.928	57.364	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.063	-0.041	57.150	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.052	0.026	60.514	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	PHE	0	0.069	0.026	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ASN	0	0.039	-0.014	58.500	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.964	-0.956	56.742	-0.034	-0.034	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.031	-0.008	53.159	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.067	-0.011	54.143	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.031	-0.016	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	GLN	0	0.001	-0.006	49.966	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	GLN	0	-0.032	-0.005	50.840	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.016	0.001	46.785	-0.001	-0.001	0.000	0.000	0.000	0.000

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