FMO DATABASE

FMODB ID: N9VZQ

Calculation Name: 3SQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZN7

Base Structure: X-ray

Registration Date: 2023-06-21

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8966267.324972
FMO2-HF: Nuclear repulsion	8774887.732367
FMO2-HF: Total energy	-191379.592605
FMO2-MP2: Total energy	-191947.921516

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.
-15.181	-8.586	3.856	-2.964	-7.486	0.006

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 : 0.085 / q_NPA : 0.067

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	SER	0	0.000	-0.032	2.948	-4.468	-0.265	1.668	-1.552	-4.319	0.018
4	A	4	MET	0	0.010	0.017	4.208	-1.008	-0.955	0.049	0.176	-0.277	0.001
5	A	5	LEU	0	0.061	0.023	6.938	0.106	0.106	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.733	0.840	2.432	-4.001	-3.330	0.751	-0.345	-1.077	0.003
7	A	7	ARG	1	0.928	0.965	6.832	-1.071	-1.071	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.042	0.040	10.055	-0.220	-0.220	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.020	0.064	9.360	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.021	-0.028	13.007	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.802	-0.876	15.773	0.252	0.252	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.866	0.923	13.303	-0.557	-0.557	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.793	-0.880	13.531	0.265	0.265	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.083	0.052	13.630	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	0.009	7.774	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.683	0.797	9.326	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.009	-0.026	10.402	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.031	0.024	7.214	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.846	0.914	5.384	-0.649	-0.649	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.063	-0.045	7.020	-0.241	-0.241	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.024	0.019	9.837	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.722	-0.859	2.717	-2.425	-0.848	1.389	-1.234	-1.732	-0.016
23	A	23	GLN	0	-0.069	-0.046	6.737	-0.397	-0.397	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.045	-0.022	8.287	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	0.006	9.067	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.005	-0.009	6.112	0.038	0.038	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.003	0.006	8.282	0.070	0.070	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.017	0.035	11.103	0.063	0.063	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.072	-0.044	14.466	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.049	0.001	16.351	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.041	0.010	12.528	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.003	-0.004	15.834	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.928	0.931	16.440	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.972	0.977	17.251	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.010	0.006	11.665	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.007	0.004	12.830	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.002	0.016	13.702	0.041	0.041	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.014	0.005	9.002	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.028	0.001	8.614	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.007	0.015	9.871	0.203	0.203	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.004	-0.002	12.649	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.010	-0.009	15.370	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.725	-0.874	17.610	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.958	0.983	19.224	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	0.003	17.102	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.052	0.040	14.331	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.011	-0.007	16.754	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.008	0.000	20.081	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.761	-0.852	15.078	0.174	0.174	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.014	15.839	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.004	0.006	18.090	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.008	0.004	17.538	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.015	0.011	13.918	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.844	0.898	18.324	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.116	-0.062	21.296	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.007	-0.009	19.858	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	0.014	17.516	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.035	0.013	20.222	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.010	0.003	23.067	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.873	-0.928	23.527	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.069	-0.053	15.189	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.025	-0.031	20.532	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.010	0.003	16.552	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.842	-0.885	20.196	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.046	-0.047	21.284	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.805	-0.879	22.883	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.002	-0.008	23.971	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.056	-0.021	23.194	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.007	0.013	20.595	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.013	-0.012	16.602	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.831	0.879	16.742	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.020	0.030	13.563	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.874	0.928	16.843	0.115	0.115	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.046	0.018	17.452	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.009	0.016	20.811	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.023	-0.030	23.958	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.065	-0.016	23.802	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.053	0.032	19.433	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.033	0.018	16.639	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.075	0.022	11.566	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.092	0.028	11.797	0.046	0.046	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.876	-0.898	14.421	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.039	0.020	13.818	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.027	-0.011	7.244	0.153	0.153	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.045	-0.052	13.520	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.011	0.023	16.835	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.011	-0.020	13.924	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.033	-0.003	10.636	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.014	0.012	14.606	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.016	-0.009	17.219	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.073	-0.049	15.195	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	-0.033	17.341	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.035	-0.048	15.156	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.041	0.014	12.464	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.010	-0.006	16.552	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	-0.013	20.154	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.007	-0.012	14.849	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.884	0.964	18.264	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.938	-0.990	19.021	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.033	-0.024	20.709	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.031	0.015	16.278	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.021	-0.016	19.089	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.031	0.001	23.030	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.886	0.936	24.992	0.032	0.032	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.949	-0.970	26.609	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.019	24.605	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.028	0.015	29.130	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.010	-0.019	30.193	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.008	-0.023	30.961	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.030	0.016	31.772	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.047	0.034	22.805	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.085	-0.027	28.021	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.007	-0.010	29.577	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.018	-0.001	27.469	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.031	-0.022	24.577	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.028	0.026	25.533	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.060	-0.027	24.581	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.031	0.013	27.969	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.082	0.015	28.848	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.801	-0.904	29.262	0.093	0.093	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.033	-0.021	24.798	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.046	0.036	23.765	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.853	0.919	24.562	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.885	0.951	23.193	-0.152	-0.152	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.026	0.017	19.888	0.040	0.040	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.089	0.044	20.175	0.031	0.031	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.923	0.964	21.523	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.908	0.951	17.836	-0.274	-0.274	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.022	0.035	16.721	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.034	0.008	17.051	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.082	-0.035	17.587	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.010	-0.005	12.690	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.017	0.013	14.031	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.916	0.968	16.228	-0.270	-0.270	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.889	-0.944	13.586	0.220	0.220	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.030	0.013	9.916	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.074	-0.031	16.074	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.045	-0.010	16.711	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.043	-0.024	20.188	0.033	0.033	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.027	0.016	19.689	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.022	-0.005	23.396	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.003	0.003	27.148	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.005	-0.003	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.009	-0.009	32.137	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.011	0.005	34.721	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.041	0.026	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.019	-0.008	25.682	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.005	-0.018	26.267	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.016	0.014	18.875	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.026	-0.009	23.296	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.077	0.020	22.342	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.005	0.014	22.357	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.661	-0.818	21.368	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.015	-0.019	20.259	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.070	0.020	17.419	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.038	-0.007	16.571	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.693	0.789	16.250	0.096	0.096	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.053	0.041	12.815	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.044	-0.003	11.968	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.034	-0.056	11.369	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.787	0.895	10.041	0.608	0.608	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.896	0.959	5.302	0.964	0.964	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.124	-0.063	6.866	-0.454	-0.454	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.018	-0.028	8.197	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.083	0.062	5.779	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.043	-0.011	4.717	0.112	0.203	-0.001	-0.009	-0.081	0.000
167	A	167	PHE	0	-0.091	-0.053	6.720	0.303	0.303	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.023	-0.010	10.058	0.140	0.140	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.058	-0.041	12.047	0.035	0.035	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.059	-0.041	12.959	0.061	0.061	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.071	0.013	14.923	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.002	0.025	16.343	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.022	-0.023	12.854	0.019	0.019	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.010	-0.002	12.691	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.903	-0.950	18.032	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.851	-0.948	21.397	-0.110	-0.110	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.004	0.005	16.827	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.023	-0.001	19.463	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.013	0.013	20.893	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.822	0.894	20.426	0.126	0.126	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.829	-0.914	15.827	-0.263	-0.263	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.817	-0.892	19.983	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.010	-0.005	23.292	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.013	0.002	17.770	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.026	0.005	17.809	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.086	-0.054	22.424	0.013	0.013	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.028	-0.006	21.454	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.030	0.023	18.821	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.889	0.971	23.523	0.114	0.114	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.040	-0.016	26.529	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	0.009	24.481	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.060	-0.081	19.822	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.096	-0.049	26.847	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.063	-0.029	29.634	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.796	-0.902	31.034	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.068	-0.041	28.748	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.009	0.031	26.564	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.060	0.014	22.189	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.921	-0.955	19.953	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.036	-0.028	17.470	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.879	-0.926	11.054	-0.253	-0.253	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.841	-0.904	14.149	-0.212	-0.212	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.031	0.003	9.808	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.053	0.026	9.652	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.067	0.027	11.596	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.022	14.763	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.056	-0.005	11.818	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.027	-0.003	13.504	0.044	0.044	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.006	0.012	15.732	0.036	0.036	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.016	-0.013	15.575	0.030	0.030	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.002	-0.014	14.398	0.038	0.038	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.016	-0.013	17.597	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.000	-0.003	20.595	0.030	0.030	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.016	-0.004	18.580	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.768	0.861	20.085	0.092	0.092	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.062	-0.052	23.005	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.858	0.932	25.384	0.091	0.091	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.001	0.023	25.199	0.009	0.009	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.076	-0.044	27.137	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.044	0.001	24.581	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.868	0.921	25.269	0.040	0.040	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.018	-0.011	22.376	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.044	-0.017	25.507	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.055	-0.032	26.323	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.037	0.016	24.839	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.003	0.011	26.938	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.009	0.013	27.308	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.789	-0.880	29.283	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.054	-0.036	31.796	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.817	0.880	33.564	0.041	0.041	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.693	-0.811	29.286	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.004	-0.004	32.205	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.024	0.017	26.657	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.008	0.003	27.867	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.047	-0.024	29.101	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.016	-0.008	30.661	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.013	-0.018	26.410	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.055	-0.006	28.266	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.024	0.008	29.844	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.011	0.005	27.921	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.046	0.028	23.226	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.023	-0.014	26.706	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.924	0.956	29.669	0.068	0.068	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.014	0.037	21.822	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.058	0.023	21.064	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.018	0.022	26.645	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.090	-0.045	26.692	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.814	-0.896	24.351	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.056	-0.029	27.826	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.083	-0.021	25.530	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.001	0.003	29.485	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.015	0.000	25.974	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.048	0.018	29.835	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.049	0.010	30.217	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.806	-0.910	28.127	-0.052	-0.052	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.679	-0.816	24.956	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.054	-0.013	25.520	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.033	0.020	24.779	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.014	0.012	18.712	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.010	-0.001	21.590	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.003	-0.005	21.548	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.019	0.017	18.442	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.005	0.009	17.359	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.024	-0.002	17.284	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.038	0.043	18.880	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.857	-0.950	15.337	-0.179	-0.179	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.134	-0.073	14.755	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.002	-0.008	15.799	0.016	0.016	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.010	-0.004	14.491	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.021	0.000	16.625	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.827	-0.886	20.088	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.038	-0.011	20.913	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.018	0.022	23.343	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.043	-0.023	24.442	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.017	27.958	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.913	-0.972	30.624	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.067	-0.030	33.144	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.002	0.012	26.334	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.047	0.030	30.883	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.017	0.001	32.286	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.017	0.003	32.392	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.033	0.009	27.838	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.098	-0.042	32.220	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.093	-0.074	35.342	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.050	-0.028	34.623	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.020	0.007	30.332	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.009	-0.005	33.734	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.004	0.022	34.594	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.048	0.017	28.484	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.943	0.972	32.058	0.037	0.037	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.942	0.972	33.124	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.002	-0.003	33.619	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.034	0.020	28.299	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.004	0.001	32.034	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.034	-0.015	34.428	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.053	0.032	28.318	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.020	29.834	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.051	-0.028	32.477	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.058	-0.028	35.242	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.023	0.026	28.528	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.057	-0.040	33.152	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.060	-0.059	34.501	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.981	-0.985	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.867	-0.905	31.108	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.063	-0.030	34.472	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.831	0.896	30.767	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.012	0.000	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.848	-0.927	33.839	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.016	0.015	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.039	0.000	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.076	-0.036	33.645	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.035	-0.026	28.015	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.011	-0.028	24.967	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.001	0.014	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.041	-0.012	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.806	-0.920	27.214	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.011	-0.002	22.309	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.030	0.010	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.014	-0.012	25.033	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.035	0.028	20.910	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.023	0.003	19.103	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	PHE	0	0.009	-0.017	21.987	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.030	0.005	24.723	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.842	0.932	16.726	0.154	0.154	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.002	-0.036	18.166	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.095	-0.062	22.962	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	GLH	0	-0.062	-0.056	24.165	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.025	-0.044	23.532	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	PRO	0	0.052	0.047	23.056	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.011	0.003	22.614	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.011	-0.007	20.360	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.037	0.020	18.764	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.954	-0.971	17.646	-0.055	-0.055	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.010	0.003	17.138	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.031	-0.015	14.657	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.016	0.039	12.864	-0.058	-0.058	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.031	0.031	11.784	-0.030	-0.030	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.885	-0.910	8.227	-1.075	-1.075	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.009	-0.027	6.974	-0.423	-0.423	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.114	-0.058	7.028	0.171	0.171	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.842	-0.920	8.717	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.042	-0.015	9.498	0.053	0.053	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.009	-0.016	25.491	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	ALA	0	0.008	-0.007	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.069	0.048	24.202	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	SER	0	0.029	0.018	25.331	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.872	0.939	27.098	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	356	SER	0	0.119	0.069	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.051	-0.053	25.192	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.031	-0.025	28.286	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.856	-0.930	30.685	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.033	-0.013	25.773	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	361	LEU	0	0.001	-0.008	26.237	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	362	GLU	-1	-0.855	-0.904	28.715	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	363	ILE	0	-0.047	-0.029	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.029	-0.008	24.890	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	365	SER	0	-0.011	-0.004	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.793	0.882	31.950	0.014	0.014	0.000	0.000	0.000	0.000
359	A	367	TYR	0	-0.049	-0.017	30.528	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	THR	0	-0.025	-0.015	26.646	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	369	THR	0	-0.001	0.014	29.185	0.004	0.004	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.012	-0.008	22.181	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	371	GLU	-1	-0.919	-0.949	24.374	0.001	0.001	0.000	0.000	0.000	0.000
364	A	372	GLU	-1	-0.881	-0.917	20.777	0.027	0.027	0.000	0.000	0.000	0.000
365	A	373	PRO	0	-0.003	-0.001	21.302	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	374	THR	0	-0.015	-0.035	18.635	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	375	TYR	0	-0.007	0.004	11.725	0.010	0.010	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.095	0.059	17.436	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	377	LEU	0	0.004	0.002	19.761	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.074	-0.040	16.411	0.004	0.004	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.025	0.000	14.233	0.004	0.004	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.009	0.003	17.905	0.002	0.002	0.000	0.000	0.000	0.000
373	A	381	SER	0	0.003	-0.006	20.423	0.004	0.004	0.000	0.000	0.000	0.000
374	A	382	LEU	0	-0.089	-0.032	14.581	0.005	0.005	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.042	0.028	18.930	0.001	0.001	0.000	0.000	0.000	0.000
376	A	384	GLU	-1	-0.780	-0.902	21.175	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.908	0.946	18.269	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.054	-0.034	20.099	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	ALA	0	0.009	0.008	22.187	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.020	0.015	25.625	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.063	-0.050	20.871	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	SER	0	-0.047	-0.028	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	ILE	0	0.010	0.011	26.765	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	392	GLN	0	-0.061	-0.015	27.026	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	ALA	0	-0.001	-0.002	29.994	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	394	GLN	0	-0.016	-0.021	30.612	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	395	THR	0	-0.041	-0.005	27.450	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	MET	0	-0.003	0.030	28.095	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.071	-0.029	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	398	ALA	0	-0.026	-0.013	32.361	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	TYR	0	0.000	-0.009	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	400	PHE	0	-0.014	-0.008	37.295	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	LEU	0	0.032	0.027	39.198	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	PHE	0	-0.001	-0.023	39.411	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	403	GLN	0	-0.020	-0.003	42.977	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLY	0	0.021	0.003	45.422	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.875	-0.933	46.662	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	406	PRO	0	0.055	0.022	46.062	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	407	ALA	0	-0.014	-0.013	46.047	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	408	TRP	0	-0.035	-0.029	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	409	LYS	1	0.940	0.984	41.610	0.014	0.014	0.000	0.000	0.000	0.000
402	A	410	ALA	0	-0.021	-0.013	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	411	PHE	0	-0.041	-0.014	37.292	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	LEU	0	0.050	0.023	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	413	GLN	0	-0.023	-0.011	36.418	0.000	0.000	0.000	0.000	0.000	0.000
406	A	414	GLN	0	-0.003	-0.010	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	GLU	-1	-0.922	-0.962	33.396	-0.034	-0.034	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.028	-0.021	31.940	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	ALA	0	0.023	0.013	31.359	0.000	0.000	0.000	0.000	0.000	0.000
410	A	418	ALA	0	-0.015	-0.004	30.933	0.000	0.000	0.000	0.000	0.000	0.000
411	A	419	TYR	0	-0.080	-0.054	24.834	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	420	LEU	0	-0.017	-0.004	26.653	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	421	GLY	0	0.028	0.047	26.322	0.002	0.002	0.000	0.000	0.000	0.000
414	A	422	THR	0	-0.013	-0.029	27.195	0.001	0.001	0.000	0.000	0.000	0.000
415	A	423	ARG	1	0.887	0.964	24.130	0.012	0.012	0.000	0.000	0.000	0.000
416	A	424	VAL	0	0.008	0.010	27.589	0.002	0.002	0.000	0.000	0.000	0.000
417	A	425	LYS	1	0.943	0.984	30.204	0.010	0.010	0.000	0.000	0.000	0.000
418	A	426	LEU	0	-0.028	0.000	33.964	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	GLN	0	-0.005	-0.002	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.032	-0.018	39.241	0.000	0.000	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.008	-0.002	41.747	0.000	0.000	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.871	-0.940	44.220	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	431	TYR	0	-0.003	-0.015	46.717	0.000	0.000	0.000	0.000	0.000	0.000
424	A	432	VAL	0	-0.034	-0.024	48.108	0.001	0.001	0.000	0.000	0.000	0.000
425	A	433	GLU	-1	-0.872	-0.944	47.060	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	434	LEU	0	-0.033	0.012	42.109	0.000	0.000	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.055	-0.034	45.931	0.001	0.001	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.030	-0.015	42.637	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	LEU	0	0.002	0.005	43.233	0.000	0.000	0.000	0.000	0.000	0.000
430	A	438	THR	0	-0.024	-0.028	39.886	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	LEU	0	-0.003	0.015	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	440	ASN	0	0.014	0.003	34.091	0.002	0.002	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.964	-0.995	31.186	0.011	0.011	0.000	0.000	0.000	0.000
434	A	442	ALA	0	0.003	0.013	29.877	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	ASP	-1	-0.833	-0.919	30.750	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.013	-0.002	30.508	0.001	0.001	0.000	0.000	0.000	0.000
437	A	445	ILE	0	0.029	0.015	34.189	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	446	ILE	0	-0.029	-0.012	32.628	0.000	0.000	0.000	0.000	0.000	0.000
439	A	447	SER	0	0.041	0.010	36.345	0.000	0.000	0.000	0.000	0.000	0.000
440	A	448	ASN	0	-0.028	-0.004	38.478	0.000	0.000	0.000	0.000	0.000	0.000
441	A	449	PHE	0	-0.006	-0.004	40.988	0.000	0.000	0.000	0.000	0.000	0.000
442	A	450	PRO	0	0.012	0.005	42.866	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	LEU	0	-0.014	0.016	41.806	0.000	0.000	0.000	0.000	0.000	0.000
444	A	452	ASP	-1	-0.857	-0.940	44.136	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	453	HIS	0	-0.094	-0.049	46.093	0.001	0.001	0.000	0.000	0.000	0.000
446	A	454	LEU	0	-0.047	-0.032	42.200	0.000	0.000	0.000	0.000	0.000	0.000
447	A	455	ASP	-1	-0.917	-0.934	43.198	0.002	0.002	0.000	0.000	0.000	0.000
448	A	456	LEU	0	0.038	0.014	39.632	0.001	0.001	0.000	0.000	0.000	0.000
449	A	457	PRO	0	-0.021	-0.006	34.252	0.000	0.000	0.000	0.000	0.000	0.000
450	A	458	VAL	0	-0.006	-0.005	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	459	PHE	0	-0.048	-0.022	29.529	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	460	TYR	0	-0.041	-0.047	34.412	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	461	LEU	0	-0.027	-0.014	32.740	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	SER	0	-0.070	-0.062	35.284	0.002	0.002	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.011	-0.017	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	464	ILE	0	-0.003	-0.001	35.759	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	PRO	0	0.027	0.029	32.910	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	466	THR	0	-0.024	-0.030	31.428	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	467	LYS	1	0.974	0.959	25.611	0.057	0.057	0.000	0.000	0.000	0.000
460	A	468	ASN	0	-0.064	-0.040	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	469	GLU	-1	-0.673	-0.784	27.112	-0.025	-0.025	0.000	0.000	0.000	0.000
462	A	470	LEU	0	0.074	0.038	27.489	0.001	0.001	0.000	0.000	0.000	0.000
463	A	471	ARG	1	0.907	0.966	19.490	0.074	0.074	0.000	0.000	0.000	0.000
464	A	472	ARG	1	0.835	0.892	23.492	0.022	0.022	0.000	0.000	0.000	0.000
465	A	473	LEU	0	0.033	0.024	25.737	0.003	0.003	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.059	0.036	22.636	0.002	0.002	0.000	0.000	0.000	0.000
467	A	475	GLU	-1	-0.846	-0.884	21.145	-0.023	-0.023	0.000	0.000	0.000	0.000
468	A	476	LEU	0	-0.013	-0.015	22.561	0.005	0.005	0.000	0.000	0.000	0.000
469	A	477	THR	0	-0.015	-0.025	23.822	0.003	0.003	0.000	0.000	0.000	0.000
470	A	478	LEU	0	0.004	0.001	18.352	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	HIS	0	-0.045	-0.023	20.914	0.004	0.004	0.000	0.000	0.000	0.000
472	A	480	SER	0	-0.020	-0.018	23.022	0.002	0.002	0.000	0.000	0.000	0.000
473	A	481	TYR	0	-0.076	-0.069	20.246	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	482	PHE	0	-0.028	-0.002	15.516	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)