FMO DATABASE

FMODB ID: ZVQRN

Calculation Name: 5GQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SDM9

Base Structure: X-ray

Registration Date: 2023-09-24

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	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8820857.187735
FMO2-HF: Nuclear repulsion	8640406.049107
FMO2-HF: Total energy	-180451.138628
FMO2-MP2: Total energy	-180982.725176

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-3.009	-1.459	9.673	-4.213	-7.011	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LYS	1	0.845	0.939	3.760	0.000	1.762	-0.022	-0.870	-0.870	0.001
4	A	5	LEU	0	-0.013	0.002	5.840	0.181	0.181	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.893	-0.952	8.589	-0.361	-0.361	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.038	0.001	12.114	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.846	0.924	13.676	0.338	0.338	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.050	-0.018	16.703	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.020	0.022	20.094	0.001	0.001	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.893	-0.956	18.413	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.033	-0.031	21.980	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.017	-0.032	22.959	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.913	-0.935	21.816	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.051	-0.038	15.783	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.026	-0.008	13.101	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.798	-0.907	10.095	-0.533	-0.533	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.754	-0.851	10.999	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.010	0.058	8.542	0.044	0.044	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.067	-0.040	3.278	-0.645	-0.106	0.044	-0.175	-0.409	0.000
20	A	21	TYR	0	-0.108	-0.099	6.378	0.172	0.172	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.887	-0.945	6.190	-0.176	-0.176	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.069	-0.046	8.091	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.008	-0.003	9.754	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.901	0.945	12.190	0.113	0.113	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.859	0.939	15.849	0.106	0.106	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.022	0.001	15.505	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.013	0.002	17.782	0.018	0.018	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.032	0.002	19.663	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.008	0.003	22.014	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.017	0.019	24.974	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.029	0.009	26.998	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.009	0.006	28.783	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.114	-0.084	29.045	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.009	-0.016	26.457	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.004	0.008	21.058	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.006	0.008	24.135	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.009	-0.024	22.794	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.030	0.034	17.106	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.952	0.980	18.024	0.113	0.113	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.003	0.009	13.881	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.841	-0.923	15.893	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.028	-0.021	9.934	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.013	-0.006	12.216	0.032	0.032	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.025	-0.010	10.087	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.094	0.061	12.338	0.024	0.024	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.107	-0.050	14.452	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.028	-0.026	16.181	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.011	0.001	15.722	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.008	0.006	13.881	0.011	0.011	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.021	-0.012	15.910	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.023	0.015	16.261	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.932	-0.963	17.138	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.994	-1.006	18.200	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	55	HIS	1	0.828	0.911	15.646	0.193	0.193	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.044	0.029	20.373	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	LYN	0	-0.067	-0.023	23.589	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.925	0.967	26.804	0.077	0.077	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.061	0.021	28.336	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.959	-0.983	31.134	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.070	-0.029	30.654	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.000	0.017	30.400	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.072	-0.069	24.143	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.880	-0.916	25.305	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.903	-0.967	22.682	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.015	0.001	18.044	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.907	-0.956	19.285	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.085	-0.035	14.796	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.820	-0.902	17.758	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.032	-0.003	16.940	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-1.008	-0.985	16.472	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.813	-0.951	16.023	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.020	0.011	10.842	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.033	0.030	10.995	0.013	0.013	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.060	-0.009	10.125	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.010	-0.007	10.998	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.003	0.006	12.072	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.859	-0.935	14.570	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.062	0.012	17.625	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.002	0.002	19.634	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.902	0.992	19.904	0.143	0.143	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.810	-0.914	22.820	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.908	0.992	26.393	0.068	0.068	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.077	0.051	28.845	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.067	-0.052	31.344	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.895	-0.945	33.667	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.034	-0.001	30.603	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.019	-0.035	30.567	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.019	-0.010	24.989	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.907	-0.966	23.859	-0.113	-0.113	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.006	0.022	23.394	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.032	-0.020	18.702	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.025	-0.026	22.076	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.015	-0.013	22.810	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.001	0.000	17.061	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.009	0.013	19.184	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.010	-0.002	15.175	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.960	0.999	15.844	0.131	0.131	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.018	0.003	14.823	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.020	0.015	13.847	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.873	0.908	15.682	0.083	0.083	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.009	0.003	18.497	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.874	0.946	19.885	0.102	0.102	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.005	-0.029	19.598	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.010	0.022	20.344	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.041	-0.034	22.122	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.018	0.024	23.265	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.015	0.011	21.884	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.913	-0.967	24.729	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.909	0.971	26.836	0.060	0.060	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.903	0.958	26.965	0.095	0.095	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.001	0.009	28.429	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.050	0.031	26.967	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.035	-0.028	22.099	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.943	0.988	20.468	0.116	0.116	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.094	-0.048	15.366	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.052	0.002	14.231	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.067	-0.001	10.230	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.120	0.046	10.947	0.040	0.040	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.002	-0.126	8.808	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.027	-0.024	8.529	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.960	0.980	6.189	0.252	0.252	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.006	0.003	5.454	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.020	-0.016	2.653	-0.343	0.029	0.426	-0.203	-0.594	-0.001
124	A	125	GLY	0	0.043	0.015	6.051	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.018	-0.006	7.242	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.020	-0.016	8.155	0.044	0.044	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.064	0.029	11.502	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.866	0.973	14.725	0.154	0.154	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.033	0.003	18.265	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.007	0.019	21.186	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.925	-0.977	24.721	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.036	0.024	24.666	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.043	-0.004	17.577	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.012	-0.030	20.706	0.013	0.013	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.009	-0.010	17.590	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.000	0.004	13.074	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.032	0.020	11.023	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.012	-0.011	8.110	0.051	0.051	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.055	-0.045	2.583	-0.811	-0.238	0.270	-0.187	-0.656	-0.001
140	A	141	VAL	0	0.013	0.015	3.939	-0.328	0.359	0.009	-0.283	-0.413	0.000
141	A	142	SER	0	-0.023	-0.021	2.242	-1.091	-2.624	7.298	-2.877	-2.888	-0.020
142	A	143	LEU	0	-0.009	-0.008	2.879	1.432	0.229	0.186	1.243	-0.227	0.000
143	A	144	SER	0	-0.010	-0.003	6.269	0.159	0.159	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.019	-0.001	8.796	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.058	-0.029	10.315	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.019	0.010	13.775	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.958	0.973	15.337	0.024	0.024	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.045	-0.009	18.882	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.034	-0.020	17.043	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.086	0.026	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.820	0.926	18.181	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.040	0.000	17.267	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.100	-0.050	20.368	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.963	0.980	23.494	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.049	-0.015	25.202	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.895	-0.935	28.778	0.009	0.009	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.003	-0.029	31.338	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.896	0.944	34.420	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.020	-0.020	37.898	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.927	-0.936	40.057	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.014	-0.006	37.941	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.009	0.003	36.137	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.020	0.019	35.925	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.017	0.014	32.462	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.773	0.847	33.544	0.022	0.022	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.009	0.022	31.419	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.026	-0.010	32.581	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.003	-0.003	32.278	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.015	-0.007	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.044	-0.021	31.396	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.030	0.027	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.003	-0.004	34.844	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.042	0.032	37.629	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.024	0.021	40.996	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.025	-0.029	36.555	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.889	0.937	38.880	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.013	0.004	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.018	0.011	37.649	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.001	-0.010	36.812	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.001	-0.010	38.603	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.076	0.052	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.020	-0.013	37.679	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.863	-0.951	35.801	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.041	0.016	35.285	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.014	0.010	36.363	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.008	-0.019	35.960	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.066	-0.026	37.904	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.008	0.004	40.068	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.062	0.002	41.263	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.012	0.015	38.780	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.767	-0.842	43.065	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.777	0.890	44.803	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	HIS	0	0.041	0.031	44.556	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.038	0.025	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.066	-0.046	40.104	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.002	-0.018	40.712	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.006	0.010	33.937	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.857	-0.933	38.851	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.029	0.021	33.940	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.895	-0.930	36.269	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.076	-0.041	38.503	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.891	0.942	31.412	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.052	-0.043	36.506	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.055	-0.013	34.929	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.002	0.001	40.264	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.011	0.010	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.026	-0.007	45.499	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.043	-0.016	47.119	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.003	-0.005	50.170	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.025	0.017	52.168	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.056	0.037	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.883	-0.950	54.225	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.020	-0.018	50.581	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.014	0.005	47.457	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	HIS	0	0.100	0.054	50.213	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.036	-0.007	48.348	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.046	-0.042	45.180	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.054	-0.035	43.447	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.022	0.030	38.035	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.011	0.001	36.849	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.024	-0.013	37.936	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.836	0.923	33.470	0.035	0.035	0.000	0.000	0.000	0.000
223	A	224	MET	0	0.003	-0.013	37.573	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.049	0.053	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.022	-0.030	38.761	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.019	0.013	40.400	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.059	0.037	42.992	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.006	-0.019	43.402	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.003	0.017	45.703	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.008	-0.006	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.013	0.005	42.789	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.008	-0.006	42.164	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.025	0.002	42.178	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.030	0.032	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.011	-0.006	41.146	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.849	0.923	40.416	0.032	0.032	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.741	-0.877	43.339	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.024	-0.008	45.240	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.089	-0.099	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.787	0.951	42.467	0.031	0.031	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.035	0.042	47.060	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.011	-0.019	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ASN	0	0.009	0.001	45.605	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.007	-0.007	47.226	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.035	-0.038	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	TYR	0	0.003	0.022	47.224	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.025	-0.014	47.076	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.002	-0.009	46.408	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.848	-0.857	47.332	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.010	-0.030	44.578	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.059	-0.030	47.959	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.019	-0.050	50.477	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.060	-0.031	49.389	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.924	-0.984	51.328	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	TRP	0	-0.060	-0.033	45.520	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.970	0.981	51.323	0.009	0.009	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.027	-0.007	51.449	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.064	-0.017	48.706	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	THR	0	0.039	0.003	50.393	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PRO	0	-0.015	0.010	51.409	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.047	0.031	49.455	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.986	-1.004	51.810	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.988	-0.974	53.360	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.013	0.000	50.576	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.002	0.001	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.008	-0.009	45.514	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.048	0.038	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.849	0.919	41.259	0.026	0.026	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.053	-0.018	39.779	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.013	-0.021	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.020	0.026	35.476	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.045	-0.037	32.671	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	MET	0	-0.055	-0.042	35.052	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.030	0.028	35.142	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.010	-0.024	36.992	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.793	-0.901	38.225	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.923	-0.944	40.307	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-1.027	-1.000	43.214	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.094	-0.057	43.690	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.025	-0.005	41.469	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.007	-0.011	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.019	-0.011	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.035	0.004	34.042	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.018	0.023	37.024	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.032	-0.015	36.686	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.097	-0.066	37.461	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.024	0.020	40.011	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.061	0.010	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.050	-0.015	45.789	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.043	0.034	42.511	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.967	0.993	34.689	0.049	0.049	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.008	0.004	39.123	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	ASN	0	0.021	0.006	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	THR	0	0.010	0.019	39.230	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.021	0.002	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.843	-0.891	41.657	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.037	0.008	43.167	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.026	0.007	44.989	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.084	0.047	46.830	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.064	0.031	46.048	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.030	0.023	49.927	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.937	-0.976	52.415	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.774	0.880	52.462	0.009	0.009	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.921	0.957	51.795	0.014	0.014	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.008	0.003	44.784	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.050	-0.015	46.707	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	HIS	0	-0.056	-0.047	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	CYS	0	-0.058	-0.013	43.573	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.007	0.004	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.017	-0.021	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.066	-0.033	38.865	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.024	0.014	40.686	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.908	-0.969	39.447	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.086	-0.012	35.813	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	316	LEU	0	0.001	0.009	33.755	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.012	-0.005	34.391	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.019	-0.024	35.186	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.810	0.872	30.329	0.051	0.051	0.000	0.000	0.000	0.000
319	A	320	GLY	0	-0.006	0.009	33.489	0.004	0.004	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.016	-0.008	30.860	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.070	0.029	29.130	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.015	0.048	28.390	0.003	0.003	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.019	-0.038	29.364	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.812	-0.897	28.874	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.007	-0.007	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	VAL	0	0.167	0.443	29.083	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	GLN	0	0.049	-0.024	32.089	0.003	0.003	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.059	0.020	34.946	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.888	0.931	35.113	0.019	0.019	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.023	0.029	35.335	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	TRP	0	-0.208	-0.446	28.748	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.035	0.005	31.366	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.018	-0.022	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.030	0.017	20.823	0.003	0.003	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.015	0.001	26.866	0.006	0.006	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.000	0.019	28.128	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.032	-0.001	30.610	0.005	0.005	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.106	-0.043	32.981	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	CYS	0	-0.029	-0.022	28.894	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.768	-0.885	25.087	-0.086	-0.086	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.006	-0.018	26.706	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.893	-0.974	22.475	-0.095	-0.095	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.846	-0.870	24.914	-0.057	-0.057	0.000	0.000	0.000	0.000
344	A	345	VAL	0	-0.026	-0.029	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	346	HIS	0	-0.001	0.001	28.487	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.021	0.010	32.057	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.009	-0.017	34.250	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.851	-0.958	37.911	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.041	0.015	39.780	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	VAL	0	-0.046	-0.013	43.003	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	GLN	0	-0.050	-0.029	43.173	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.770	-0.859	44.138	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.891	0.938	40.960	0.027	0.027	0.000	0.000	0.000	0.000
354	A	355	TRP	0	-0.045	-0.020	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.014	0.007	34.269	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	GLN	0	-0.002	-0.002	29.639	0.001	0.001	0.000	0.000	0.000	0.000
357	A	358	VAL	0	-0.039	-0.020	28.009	0.002	0.002	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.921	-0.949	26.013	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.028	-0.030	22.609	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	PHE	0	-0.055	-0.020	19.685	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	362	GLY	0	0.057	0.017	16.473	0.004	0.004	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.021	-0.014	11.499	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.961	0.985	14.107	0.097	0.097	0.000	0.000	0.000	0.000
364	A	365	PRO	0	-0.066	-0.020	15.916	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	366	SER	0	0.103	0.036	16.821	0.005	0.005	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.864	-0.919	18.492	-0.116	-0.116	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.803	0.882	16.213	0.140	0.140	0.000	0.000	0.000	0.000
368	A	369	SER	0	0.015	-0.008	23.472	0.009	0.009	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.080	-0.031	25.398	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.026	0.016	23.339	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.053	-0.024	23.950	0.007	0.007	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.041	-0.053	24.297	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.026	0.034	26.228	0.004	0.004	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.031	0.030	26.838	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.047	-0.023	26.323	0.005	0.005	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.031	-0.013	27.682	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.995	1.015	25.900	0.009	0.009	0.000	0.000	0.000	0.000
378	A	379	HIS	0	0.038	0.077	22.643	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	ILE	0	-0.001	0.015	24.803	0.002	0.002	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.012	-0.005	20.979	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	382	ILE	0	0.019	-0.003	19.867	0.003	0.003	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.008	-0.016	17.273	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.003	0.022	19.034	0.007	0.007	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.034	0.003	20.199	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.965	-0.992	22.092	-0.086	-0.086	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.010	-0.009	18.678	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.027	-0.011	22.321	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	389	MET	0	0.011	0.034	25.224	0.002	0.002	0.000	0.000	0.000	0.000
389	A	390	ASP	-1	-0.809	-0.900	28.811	-0.068	-0.068	0.000	0.000	0.000	0.000
390	A	391	PRO	0	-0.062	-0.028	30.082	0.004	0.004	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.029	-0.031	33.148	0.004	0.004	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.011	0.005	34.257	0.004	0.004	0.000	0.000	0.000	0.000
393	A	394	HIS	0	-0.036	-0.019	33.387	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.051	-0.023	34.273	0.001	0.001	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.039	0.026	32.601	0.002	0.002	0.000	0.000	0.000	0.000
396	A	397	PRO	0	-0.060	-0.036	27.537	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.035	0.034	27.429	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.096	-0.041	21.137	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	LEU	0	0.009	-0.001	22.133	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.028	-0.008	16.296	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.938	-0.994	14.274	-0.216	-0.216	0.000	0.000	0.000	0.000
402	A	403	GLY	0	-0.052	0.004	14.338	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.019	-0.012	14.607	0.027	0.027	0.000	0.000	0.000	0.000
404	A	405	PHE	0	-0.055	-0.024	13.757	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.041	0.015	17.676	0.011	0.011	0.000	0.000	0.000	0.000
406	A	407	LEU	0	-0.032	-0.002	19.734	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	408	ASP	-1	-0.827	-0.913	22.350	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.066	-0.141	24.026	0.000	0.000	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.977	-0.985	27.057	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	411	THR	0	-0.089	-0.048	23.694	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.047	-0.017	24.473	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	413	GLN	0	-0.052	-0.015	17.072	0.002	0.002	0.000	0.000	0.000	0.000
413	A	414	TRP	0	0.021	-0.009	17.764	0.004	0.004	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.831	-0.914	15.310	-0.031	-0.031	0.000	0.000	0.000	0.000
415	A	416	ARG	1	0.815	1.023	9.565	0.295	0.295	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.021	-0.009	13.105	0.003	0.003	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.761	-0.843	11.409	-0.141	-0.141	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.912	0.955	10.104	-0.070	-0.070	0.000	0.000	0.000	0.000
419	A	420	PHE	0	0.007	-0.013	2.241	-0.476	-0.123	1.462	-0.861	-0.954	-0.001
420	A	421	GLY	0	-0.059	-0.023	7.776	0.064	0.064	0.000	0.000	0.000	0.000
421	A	422	GLY	0	-0.012	0.003	10.243	0.031	0.031	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.937	-0.967	12.727	0.100	0.100	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.830	-0.927	15.097	0.003	0.003	0.000	0.000	0.000	0.000
424	A	425	GLU	-1	-0.848	-0.914	16.645	0.007	0.007	0.000	0.000	0.000	0.000
425	A	426	THR	0	-0.020	-0.008	14.254	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	427	PRO	0	0.001	0.006	17.435	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	428	SER	0	0.011	0.014	18.322	-0.014	-0.014	0.000	0.000	0.000	0.000
428	A	429	SER	0	0.044	0.009	17.178	0.008	0.008	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.846	0.919	19.679	0.074	0.074	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.036	0.030	22.795	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	432	TRP	0	-0.062	-0.040	25.553	0.009	0.009	0.000	0.000	0.000	0.000
432	A	433	THR	0	0.015	0.002	25.486	0.005	0.005	0.000	0.000	0.000	0.000
433	A	434	ALA	0	0.004	0.019	28.703	0.000	0.000	0.000	0.000	0.000	0.000
434	A	435	SER	0	0.000	-0.005	27.691	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	THR	0	0.027	0.021	29.570	0.001	0.001	0.000	0.000	0.000	0.000
436	A	437	THR	0	0.050	0.019	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	438	ALA	0	-0.033	-0.016	30.280	0.001	0.001	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.045	-0.037	30.614	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	ILE	0	-0.003	0.004	29.704	0.000	0.000	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.932	-0.959	30.696	0.023	0.023	0.000	0.000	0.000	0.000
441	A	442	GLY	0	-0.012	0.000	31.681	0.002	0.002	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.912	0.978	25.138	-0.020	-0.020	0.000	0.000	0.000	0.000
443	A	444	LYS	1	0.967	0.983	29.560	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	445	GLY	0	0.016	0.004	26.460	0.002	0.002	0.000	0.000	0.000	0.000
445	A	446	LEU	0	-0.007	0.012	22.783	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	447	VAL	0	-0.004	-0.003	26.031	0.002	0.002	0.000	0.000	0.000	0.000
447	A	448	MET	0	-0.032	0.025	24.159	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	449	HIS	0	0.076	0.026	26.911	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	GLY	0	0.032	0.036	29.502	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	451	GLY	0	0.009	-0.048	28.118	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	452	LYS	1	0.867	0.942	28.172	0.059	0.059	0.000	0.000	0.000	0.000
452	A	453	ALA	0	0.036	0.005	25.579	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	454	PRO	0	0.008	-0.016	21.890	0.003	0.003	0.000	0.000	0.000	0.000
454	A	455	THR	0	-0.011	-0.004	24.629	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	456	ASN	0	-0.032	-0.019	27.474	0.005	0.005	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.854	-0.915	28.995	-0.042	-0.042	0.000	0.000	0.000	0.000
457	A	458	ARG	1	0.807	0.910	30.066	0.041	0.041	0.000	0.000	0.000	0.000
458	A	459	PHE	0	0.004	0.010	24.135	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	460	ASP	-1	-0.880	-0.966	29.548	-0.020	-0.020	0.000	0.000	0.000	0.000
460	A	461	ASP	-1	-0.863	-0.928	26.361	-0.030	-0.030	0.000	0.000	0.000	0.000
461	A	462	LEU	0	-0.026	0.001	28.567	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.024	-0.016	21.857	0.001	0.001	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.014	-0.022	24.748	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	465	TYR	0	0.026	0.037	17.778	0.004	0.004	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.015	-0.015	22.862	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	ILE	0	0.022	-0.001	22.775	0.003	0.003	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.940	-0.996	21.313	0.040	0.040	0.000	0.000	0.000	0.000
468	A	469	SER	0	0.020	-0.005	24.543	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	470	ALA	0	-0.043	0.005	24.682	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	471	LEU	0	0.017	0.011	25.804	-0.004	-0.004	0.000	0.000	0.000	0.000

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