FMO DATABASE

FMODB ID: VKQQ1

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	OptHSide
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	-6070720.045999
FMO2-HF: Nuclear repulsion	5901973.971615
FMO2-HF: Total energy	-168746.074384
FMO2-MP2: Total energy	-169239.967134

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.
-26.07	-24.036	26.115	-11.569	-16.582	0.014

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 : 0.030 / q_NPA : 0.053

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	-0.008	-0.021	2.338	-1.759	0.567	1.890	-1.435	-2.781	-0.001
4	A	4	SER	0	0.029	0.027	5.316	0.624	0.723	-0.001	-0.010	-0.088	0.000
5	A	5	VAL	0	-0.009	0.001	8.682	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.847	-0.909	10.511	-0.926	-0.926	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.007	-0.002	14.170	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.034	-0.023	16.930	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.001	-0.009	19.403	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.086	0.063	22.362	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.068	0.038	20.067	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.028	0.005	18.211	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.858	0.906	13.357	0.493	0.493	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.788	0.867	12.687	0.830	0.830	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.033	0.000	6.580	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.019	0.000	8.645	0.255	0.255	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.013	-0.004	2.957	-1.766	-0.956	0.109	-0.175	-0.745	-0.001
18	A	18	THR	0	0.020	0.017	4.033	1.206	1.400	-0.001	-0.025	-0.168	0.000
19	A	19	ILE	0	-0.051	-0.016	2.782	-3.026	-1.270	0.407	-1.050	-1.114	-0.012
20	A	20	ALA	0	0.070	0.034	4.575	-0.591	-0.556	-0.001	-0.007	-0.026	0.000
21	A	21	ALA	0	0.045	0.020	6.321	0.421	0.421	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.897	-0.967	8.205	1.180	1.180	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.011	0.006	6.260	0.651	0.651	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.006	0.009	8.537	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.850	-0.924	10.686	0.443	0.443	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.073	-0.047	11.277	-0.145	-0.145	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.054	0.030	10.685	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.011	0.017	12.744	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.780	0.876	15.810	-0.713	-0.713	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.058	-0.027	14.905	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.783	-0.891	16.526	0.501	0.501	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.055	-0.019	18.163	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.051	-0.038	20.016	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.000	0.000	17.939	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.004	21.832	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	-0.002	24.049	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.953	0.987	22.817	-0.521	-0.521	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.909	0.965	23.628	-0.354	-0.354	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.023	-0.018	27.402	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.899	0.970	29.658	-0.284	-0.284	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.016	-0.012	29.980	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.889	-0.951	27.322	0.316	0.316	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.007	0.002	28.957	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.034	-0.009	32.212	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.859	0.938	26.133	-0.325	-0.325	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.989	0.973	30.859	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.011	0.001	28.882	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.954	0.986	29.738	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.016	26.668	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.076	0.042	23.557	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.058	0.008	21.326	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.061	0.018	18.936	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.008	0.004	20.255	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.013	-0.009	23.103	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.049	0.039	18.669	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.009	-0.003	20.512	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.897	0.942	21.359	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.050	-0.033	23.589	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.063	0.035	20.087	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.018	0.002	20.271	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.004	-0.007	21.526	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.028	-0.013	17.740	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.941	0.969	14.678	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.000	0.018	15.823	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.811	-0.905	16.120	0.227	0.227	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.005	-0.004	12.549	0.056	0.056	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.031	-0.030	11.550	0.109	0.109	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.019	0.015	11.493	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.831	-0.895	11.972	1.084	1.084	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.042	-0.035	7.339	0.163	0.163	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.001	0.017	6.999	0.029	0.029	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.001	0.026	7.384	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.861	0.901	7.351	-2.034	-2.034	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.005	-0.021	2.844	-2.920	-1.343	1.090	-0.769	-1.898	-0.003
75	A	75	PHE	0	0.031	0.012	2.623	-4.703	-3.385	0.912	-0.994	-1.236	-0.014
76	A	76	ILE	0	0.032	0.008	5.172	-0.254	-0.212	-0.001	-0.004	-0.037	0.000
77	A	77	ASP	-1	-0.831	-0.905	2.214	6.840	7.434	1.904	-0.707	-1.791	-0.005
78	A	78	ALA	0	0.007	-0.003	2.106	-0.422	-0.002	3.095	-1.255	-2.260	-0.016
79	A	79	ILE	0	0.004	0.015	3.164	0.929	0.529	0.179	0.526	-0.306	-0.001
80	A	80	ILE	0	0.007	0.011	5.815	0.257	0.257	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.685	0.805	2.206	-16.563	-23.300	16.533	-5.664	-4.132	0.067
82	A	82	GLU	-1	-0.922	-0.959	5.751	-1.361	-1.361	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.772	0.883	8.376	-0.400	-0.400	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.005	0.019	8.381	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.039	0.007	10.981	0.073	0.073	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.036	-0.014	11.507	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.041	0.028	14.335	0.067	0.067	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.008	0.000	17.979	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.045	-0.026	16.359	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.013	0.007	12.033	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.007	0.008	14.414	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.041	-0.014	9.106	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.024	0.001	12.824	0.091	0.091	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.024	-0.007	13.078	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.057	0.051	13.139	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.895	-0.948	14.724	-0.279	-0.279	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.016	-0.011	12.179	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.910	0.965	14.590	0.403	0.403	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.035	-0.033	15.097	0.031	0.031	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.064	-0.035	15.484	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.918	-0.956	13.099	-0.294	-0.294	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.868	-0.941	7.921	-0.387	-0.387	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.050	-0.039	7.932	0.061	0.061	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.019	0.006	7.370	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.083	-0.050	5.617	0.125	0.125	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.034	0.001	9.381	-0.335	-0.335	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.029	-0.014	8.744	0.199	0.199	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.844	-0.899	11.394	-0.713	-0.713	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.001	-0.023	10.640	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.786	-0.897	15.596	-0.306	-0.306	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.066	-0.025	14.432	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.032	0.006	17.052	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.034	-0.004	19.657	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.923	-0.962	21.064	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.045	-0.034	23.378	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.921	-0.946	26.810	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.037	-0.027	29.671	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.008	-0.018	32.336	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.003	-0.013	35.588	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.016	0.022	34.964	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.848	-0.928	39.092	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.124	-0.067	41.956	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.009	0.018	38.819	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.874	-0.926	43.467	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.047	-0.033	44.235	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.793	-0.879	47.447	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.875	0.936	49.763	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.011	-0.007	51.371	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.036	-0.010	54.408	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.025	-0.024	56.039	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.921	-0.970	58.463	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.025	0.000	59.320	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.017	-0.032	61.941	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.860	-0.949	65.667	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.013	0.011	68.353	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.840	-0.900	63.911	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.010	-0.006	64.916	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.865	-0.913	66.636	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.041	0.023	67.974	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.019	0.007	62.813	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	-0.007	66.065	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.863	-0.915	68.807	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.034	-0.027	64.843	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.008	0.007	64.059	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.877	0.930	67.665	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.870	0.916	69.965	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.080	-0.027	62.665	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.066	-0.027	67.706	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.038	0.002	70.277	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.026	-0.019	73.694	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.043	-0.017	73.725	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.802	0.912	78.518	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.822	-0.929	82.146	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.707	0.854	82.243	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.964	87.335	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.067	-0.029	88.716	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.023	-0.029	86.395	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.028	0.025	81.587	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.869	-0.916	80.616	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.067	-0.055	76.807	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.913	-0.956	74.616	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.768	-0.861	75.893	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.759	0.842	75.091	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.016	0.002	77.828	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.005	-0.017	79.151	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.031	-0.018	80.339	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.763	-0.850	81.540	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.004	-0.023	76.724	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.013	82.215	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.016	80.979	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.032	-0.021	82.043	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.029	-0.017	80.052	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.897	-0.966	82.578	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.039	-0.014	86.052	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-1.003	-0.994	82.073	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.887	-0.926	83.180	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.030	0.008	77.961	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.952	72.681	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.010	75.752	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.014	-0.016	76.504	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.911	0.955	77.505	0.017	0.017	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.019	0.001	78.534	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.039	-0.023	80.041	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.858	-0.909	80.682	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.014	73.128	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.012	0.015	74.946	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.052	-0.045	73.457	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.007	-0.006	72.160	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.007	0.015	72.518	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.041	0.023	72.622	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.080	-0.050	67.894	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.013	0.020	67.850	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.914	0.969	68.374	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.065	-0.013	69.654	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.001	0.003	71.119	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.034	0.014	70.476	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.035	0.013	73.080	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.005	-0.014	75.945	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.804	-0.930	74.019	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.886	-0.954	76.238	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.026	-0.009	79.223	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.024	-0.012	80.066	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.838	0.943	77.403	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.021	-0.020	82.786	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.069	-0.027	85.888	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.943	0.968	87.652	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.013	-0.002	87.757	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.028	-0.008	88.759	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.932	-0.947	90.718	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.916	-0.953	89.748	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.058	-0.039	88.798	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.027	-0.013	87.187	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	0.009	82.654	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.817	-0.888	83.605	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.030	-0.013	77.163	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.025	0.012	75.891	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.027	0.006	72.772	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.043	0.011	68.972	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.843	-0.948	68.863	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.982	-0.999	63.421	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.022	-0.001	65.880	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.016	-0.007	65.432	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.030	0.033	66.728	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.894	-0.966	67.914	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.098	-0.055	70.476	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.021	-0.025	73.153	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.844	0.953	66.264	0.031	0.031	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.044	0.042	72.159	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.831	0.912	74.197	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.001	0.003	77.374	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.004	-0.007	79.793	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.810	0.887	81.541	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.006	-0.010	77.789	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.007	0.009	83.721	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.007	-0.002	81.901	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.001	-0.008	85.137	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.009	-0.007	83.735	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.806	0.887	85.460	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.818	0.886	83.515	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.016	0.016	83.144	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.808	-0.865	79.555	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.780	-0.883	80.114	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.823	0.916	71.323	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.839	-0.922	77.532	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.021	-0.024	73.806	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.014	0.034	74.417	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.956	-0.995	74.592	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.040	0.024	74.033	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.011	-0.014	75.784	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.074	0.027	73.985	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.924	-0.942	72.607	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.023	0.017	70.711	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.003	0.038	70.022	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.795	0.905	68.599	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.794	0.887	67.053	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.041	-0.033	64.171	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.045	0.032	63.194	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.009	0.012	64.256	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.869	-0.935	65.333	0.022	0.022	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.864	-0.914	68.308	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.015	0.001	71.506	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.018	-0.043	72.140	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.072	0.010	71.904	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-1.009	-1.007	71.626	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.045	0.013	68.829	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.003	0.003	66.492	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.765	0.865	66.542	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.010	0.005	65.181	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.819	-0.876	60.665	0.020	0.020	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.000	-0.025	61.785	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.825	0.919	61.645	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LYN	0	0.042	0.033	57.672	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.055	-0.032	57.405	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.015	-0.006	56.833	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.845	-0.922	57.353	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.863	0.923	52.363	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.893	-0.943	52.526	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.035	0.009	52.541	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.843	0.923	47.412	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.012	-0.012	48.273	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.050	0.036	48.334	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.000	-0.004	49.394	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.739	0.864	41.760	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.035	0.011	44.855	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.873	0.955	45.574	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.019	-0.007	44.849	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.889	0.938	37.770	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.028	-0.046	41.833	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.026	-0.025	42.553	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.030	0.015	40.849	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.002	-0.002	36.416	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.781	-0.854	38.485	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.012	-0.016	40.106	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.005	-0.019	33.870	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.009	-0.013	34.857	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.830	0.914	36.321	0.049	0.049	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.015	0.000	37.882	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.049	-0.019	32.479	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.891	-0.924	32.998	-0.097	-0.097	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.024	-0.019	26.387	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.943	-0.963	25.483	-0.206	-0.206	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.056	-0.046	25.592	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.011	0.006	21.311	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.024	0.001	23.310	0.026	0.026	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.010	0.012	20.780	0.024	0.024	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.015	-0.014	21.365	0.025	0.025	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.031	0.010	24.335	0.020	0.020	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.822	-0.889	25.643	-0.125	-0.125	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.047	-0.032	24.517	0.017	0.017	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.861	-0.941	27.059	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.029	0.002	29.878	0.009	0.009	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.836	-0.903	29.464	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.014	0.001	29.631	0.010	0.010	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.020	-0.013	32.227	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.812	0.908	32.236	0.054	0.054	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.847	0.903	29.912	0.009	0.009	0.000	0.000	0.000	0.000
317	A	317	GLN	0	0.025	0.028	36.281	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.006	0.003	38.248	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.034	-0.005	39.276	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.055	-0.026	39.697	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.948	0.982	41.176	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.066	0.006	43.463	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.052	-0.050	45.585	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.013	0.004	42.513	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.015	-0.015	41.518	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.838	-0.925	35.583	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.804	0.881	32.985	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.027	0.032	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.006	-0.005	36.201	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.063	-0.030	31.869	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.880	-0.944	35.090	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.029	0.005	38.322	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.035	0.013	37.608	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.862	0.907	29.090	0.117	0.117	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.907	-0.969	35.943	-0.079	-0.079	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.046	-0.017	37.862	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.056	-0.041	35.622	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.832	-0.908	32.365	-0.109	-0.109	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.914	-0.947	34.052	-0.063	-0.063	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.094	0.027	35.471	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.009	0.004	31.756	0.004	0.004	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.978	0.988	30.372	0.127	0.127	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.869	0.914	31.824	0.050	0.050	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.900	0.961	32.313	0.029	0.029	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.029	0.010	26.438	0.004	0.004	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.003	0.010	28.381	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.001	-0.009	30.461	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.010	0.015	29.016	0.008	0.008	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.017	-0.020	23.778	0.005	0.005	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.008	0.004	27.186	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.002	-0.005	30.168	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.035	0.018	27.031	0.011	0.011	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.761	-0.841	25.901	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.054	-0.020	27.766	0.006	0.006	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.021	-0.013	27.660	0.008	0.008	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.797	0.862	23.346	0.034	0.034	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.027	-0.004	27.140	0.007	0.007	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.062	-0.036	29.624	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.969	-0.982	28.384	0.082	0.082	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.055	-0.003	29.598	0.006	0.006	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.863	0.913	29.754	-0.070	-0.070	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.024	0.004	31.276	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.870	-0.940	33.164	0.075	0.075	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.785	-0.892	34.024	0.103	0.103	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.934	-0.958	37.560	0.079	0.079	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.760	0.850	38.977	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.003	-0.002	35.607	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.786	0.896	38.956	-0.073	-0.073	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.088	0.039	41.787	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.003	0.003	38.788	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.021	-0.023	38.487	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.884	-0.934	42.599	0.060	0.060	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.856	-0.911	45.715	0.029	0.029	0.000	0.000	0.000	0.000
374	A	374	MET	0	-0.061	-0.026	41.274	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	ALA	0	-0.034	-0.024	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.064	-0.047	47.254	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.034	-0.006	49.646	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.034	-0.006	46.062	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.912	-0.961	51.623	0.039	0.039	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.852	-0.932	51.649	0.057	0.057	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.010	0.012	49.586	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.933	0.946	48.132	-0.058	-0.058	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.893	-0.938	47.575	0.066	0.066	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.020	0.018	44.155	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.018	-0.001	43.425	0.005	0.005	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.890	-0.928	42.712	0.091	0.091	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.074	-0.034	39.483	0.008	0.008	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.038	-0.008	37.501	0.006	0.006	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.052	-0.041	37.941	0.008	0.008	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.788	0.886	37.234	-0.089	-0.089	0.000	0.000	0.000	0.000
391	A	391	ASN	0	0.019	0.017	34.261	0.016	0.016	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.935	0.940	28.971	-0.203	-0.203	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.901	-0.931	28.882	0.127	0.127	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.002	-0.001	31.453	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.034	-0.007	33.515	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.938	-0.970	27.494	0.113	0.113	0.000	0.000	0.000	0.000
397	A	397	ASN	0	0.014	0.013	30.828	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	MET	0	0.043	0.020	32.135	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.843	0.910	30.741	-0.123	-0.123	0.000	0.000	0.000	0.000
400	A	400	ASN	0	-0.020	-0.016	27.928	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.009	0.022	31.733	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.002	-0.002	35.284	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.021	-0.022	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.853	-0.911	33.405	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.813	-0.890	34.328	0.020	0.020	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.011	-0.013	35.154	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.016	0.013	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.003	0.002	34.772	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.677	-0.816	37.913	0.021	0.021	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.050	-0.015	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.077	-0.041	36.433	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.052	-0.036	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.010	0.011	40.749	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.814	0.911	36.747	0.017	0.017	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.063	0.030	41.694	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.806	0.904	43.927	0.036	0.036	0.000	0.000	0.000	0.000
417	A	417	VAL	0	-0.024	-0.005	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.042	0.009	48.803	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.844	-0.941	51.921	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.823	0.917	54.400	0.012	0.012	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.886	-0.927	57.104	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.053	-0.038	56.962	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.036	0.020	60.241	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	PHE	0	0.076	0.029	57.574	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ASN	0	0.009	-0.022	58.220	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.974	-0.958	56.471	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.042	-0.002	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.065	-0.006	53.857	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.020	0.011	54.424	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.039	-0.020	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	GLN	0	-0.024	-0.028	50.533	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.027	-0.003	46.473	0.000	0.000	0.000	0.000	0.000	0.000

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