FMO DATABASE

FMODB ID: JL649

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	OptAll
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	-8982909.940325
FMO2-HF: Nuclear repulsion	8791528.725284
FMO2-HF: Total energy	-191381.215041
FMO2-MP2: Total energy	-191949.707318

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.
-13.837	-9.582	7.286	-3.003	-8.537	-0.004

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 : 0.068 / q_NPA : 0.041

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	-0.008	-0.026	2.813	-3.037	-0.971	4.442	-1.696	-4.813	0.010
4	A	4	MET	0	0.009	0.021	4.021	-0.813	-1.149	0.090	0.560	-0.314	0.002
5	A	5	LEU	0	0.068	0.033	6.691	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.734	0.837	2.436	-4.136	-3.377	0.879	-0.418	-1.219	0.004
7	A	7	ARG	1	0.919	0.966	7.465	-0.981	-0.981	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.009	0.020	10.034	-0.216	-0.216	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.046	0.062	8.867	-0.127	-0.127	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.034	-0.016	12.655	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.787	-0.863	15.753	0.222	0.222	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.921	12.412	-0.517	-0.517	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.804	-0.889	13.301	0.175	0.175	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.064	0.048	13.347	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.003	0.005	7.572	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.673	0.786	8.942	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.005	-0.019	10.409	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.024	0.021	6.966	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.858	0.913	5.255	-0.320	-0.320	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.059	-0.029	6.993	-0.225	-0.225	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.019	0.004	10.061	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.742	-0.859	2.652	-3.184	-1.574	1.876	-1.428	-2.058	-0.020
23	A	23	GLN	0	-0.068	-0.046	6.878	-0.364	-0.364	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.042	-0.033	8.195	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.001	0.016	8.738	0.055	0.055	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.025	-0.006	6.053	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.015	-0.002	8.128	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.036	0.028	11.134	0.055	0.055	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.044	-0.021	14.286	0.037	0.037	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.025	0.011	16.563	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.039	0.003	12.960	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.030	0.017	16.218	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.899	0.920	16.827	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.972	0.981	17.302	0.057	0.057	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.008	0.010	11.977	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.012	0.002	12.530	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.003	0.005	13.516	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.022	0.017	9.121	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.018	0.008	8.485	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.007	0.028	9.694	0.160	0.160	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.031	0.012	12.576	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.037	-0.022	15.316	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.748	-0.886	17.903	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.963	0.979	19.292	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	0.016	16.851	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.050	0.038	14.401	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.011	-0.004	16.659	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.000	0.004	19.905	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.764	-0.845	15.068	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.000	16.330	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.002	0.004	18.050	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.017	-0.003	17.535	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.004	0.009	13.809	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.862	0.901	18.069	0.034	0.034	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.109	-0.058	21.032	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.005	0.003	19.813	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	0.011	17.705	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.033	0.015	20.197	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.013	23.042	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.877	-0.921	23.360	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.047	-0.047	15.036	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.040	-0.036	20.432	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.022	-0.002	16.528	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.855	-0.882	19.900	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.003	-0.034	20.765	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.776	-0.840	22.765	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.028	-0.025	24.190	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.046	-0.010	23.382	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.023	-0.013	20.435	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.009	-0.012	16.447	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.828	0.871	16.852	0.061	0.061	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.012	0.024	13.185	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.809	0.892	16.520	0.134	0.134	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.035	0.015	17.627	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.010	0.006	20.961	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.012	-0.013	23.033	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.083	-0.038	23.333	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.066	0.037	19.105	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.033	0.017	16.203	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.055	0.012	11.402	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.091	0.036	11.381	0.031	0.031	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.868	-0.907	14.174	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.035	0.015	13.890	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.024	-0.014	7.165	0.126	0.126	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.041	-0.045	13.411	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.013	0.020	16.870	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.007	-0.015	13.727	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.014	0.002	10.236	0.047	0.047	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.020	0.012	14.207	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.019	-0.003	16.913	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.076	-0.052	14.817	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.015	-0.008	16.932	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.022	-0.055	15.206	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.019	0.006	12.270	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.004	-0.003	16.294	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.004	0.001	19.963	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	-0.010	14.834	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.913	0.973	17.936	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.921	-0.976	18.797	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.024	-0.029	20.840	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.049	0.010	15.948	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.021	-0.008	18.666	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.018	-0.001	22.592	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.886	0.932	24.713	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.939	-0.959	26.113	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.020	0.012	24.573	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.035	0.019	29.130	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.018	-0.035	30.068	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.006	-0.016	30.877	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.025	0.018	31.667	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.049	0.030	22.788	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.059	-0.010	27.781	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.036	-0.018	29.464	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.018	0.000	27.228	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.018	-0.023	24.413	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.010	0.017	25.371	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.050	-0.024	24.467	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.038	0.014	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.053	0.007	28.551	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.804	-0.900	29.136	0.073	0.073	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.040	-0.026	24.331	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.068	0.044	23.681	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.868	0.921	24.567	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.855	0.940	23.310	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.004	-0.007	19.945	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.075	0.037	20.231	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.910	0.952	21.457	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.882	0.952	17.615	-0.214	-0.214	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.030	0.036	16.602	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.037	0.001	17.230	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.098	-0.048	17.687	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.006	0.004	12.960	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.003	0.003	14.349	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.949	0.976	16.726	-0.251	-0.251	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.880	-0.934	13.605	0.240	0.240	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.038	0.017	10.092	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.066	-0.025	16.123	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.045	-0.005	16.608	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.046	-0.036	20.176	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.027	0.019	19.729	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.008	0.011	23.393	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.017	0.006	26.964	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.009	-0.007	28.906	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.019	-0.006	32.264	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.014	0.009	34.734	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.031	0.024	30.743	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.006	0.005	25.615	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.007	-0.016	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.008	0.014	19.046	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.045	-0.024	23.400	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.071	0.016	22.221	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.021	0.023	21.925	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.688	-0.825	21.021	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.008	-0.007	19.998	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.043	0.004	17.151	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.041	-0.011	16.230	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.712	0.799	16.121	0.072	0.072	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.023	0.022	12.734	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.035	-0.007	11.844	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.038	-0.058	11.323	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.774	0.880	9.809	0.507	0.507	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.865	0.928	5.302	0.814	0.814	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.104	-0.049	6.625	-0.460	-0.460	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.042	-0.031	8.230	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.118	0.061	5.572	0.031	0.031	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.067	-0.022	4.025	0.077	0.233	-0.001	-0.021	-0.133	0.000
167	A	167	PHE	0	-0.078	-0.059	6.133	0.362	0.362	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.028	0.001	9.731	0.117	0.117	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.054	-0.036	11.706	0.029	0.029	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.048	-0.039	12.664	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.071	0.021	14.621	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.005	0.026	16.127	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.023	-0.017	12.508	0.017	0.017	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.012	-0.016	12.157	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.876	-0.941	17.504	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.817	-0.898	20.912	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.012	0.002	16.783	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.059	-0.036	18.796	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.014	0.015	20.693	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.814	0.888	19.857	0.097	0.097	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.815	-0.908	15.293	-0.188	-0.188	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.764	-0.863	19.430	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.019	-0.005	22.797	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.022	0.009	17.345	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.047	0.015	17.144	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.059	-0.040	21.999	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.054	-0.009	21.338	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.018	0.016	18.538	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.821	0.913	23.268	0.076	0.076	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.070	-0.039	26.277	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.012	0.010	24.074	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.044	-0.062	19.706	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.092	-0.047	26.727	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.038	-0.021	29.421	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.810	-0.906	30.427	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.060	-0.033	28.749	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.003	0.030	26.390	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.043	0.008	21.993	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.875	-0.924	19.991	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.018	-0.022	17.102	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.853	-0.908	10.731	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.851	-0.906	13.662	-0.140	-0.140	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.026	0.000	9.845	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.049	0.026	9.529	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.064	0.033	11.328	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.008	0.007	14.406	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.059	0.003	11.354	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.035	-0.001	13.312	0.025	0.025	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.011	0.002	15.492	0.029	0.029	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.024	-0.008	15.277	0.024	0.024	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.010	0.006	13.979	0.033	0.033	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.017	-0.015	17.244	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.014	-0.008	20.294	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.031	-0.013	18.143	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.782	0.861	20.032	0.073	0.073	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.046	-0.045	22.801	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.841	0.923	25.090	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.012	0.016	24.830	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.091	-0.047	26.733	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.086	-0.024	24.289	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.854	0.906	24.765	0.027	0.027	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.019	-0.002	22.185	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.034	-0.020	25.230	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.059	-0.035	26.098	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.026	0.018	24.732	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.014	0.015	26.790	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.003	0.012	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.797	-0.895	29.149	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.044	-0.023	31.425	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.814	0.869	33.596	0.027	0.027	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.680	-0.770	29.412	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.005	-0.002	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.030	0.022	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.015	-0.006	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.059	-0.033	28.897	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.016	-0.002	30.584	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.008	-0.018	26.366	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.058	-0.016	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.029	0.008	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.011	0.004	27.757	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.044	0.030	23.194	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.018	-0.014	26.514	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.902	0.952	29.411	0.046	0.046	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.010	0.027	21.579	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.048	0.028	20.714	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.008	0.010	26.387	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.070	-0.041	26.158	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.800	-0.886	23.988	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.045	-0.019	27.454	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.062	-0.018	25.287	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.011	-0.005	29.291	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.005	0.002	25.429	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.063	0.036	29.381	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.015	0.003	29.748	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.778	-0.875	27.955	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.681	-0.804	24.605	-0.079	-0.079	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.038	-0.007	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.045	0.018	24.933	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.035	0.019	18.406	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.011	-0.002	21.184	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.001	-0.004	21.444	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.035	0.015	18.376	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.038	-0.007	17.349	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.022	0.002	17.061	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.031	0.032	18.962	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.840	-0.936	15.347	-0.118	-0.118	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.136	-0.069	14.726	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.022	0.003	15.773	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.032	-0.022	14.109	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.017	-0.003	16.424	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.830	-0.903	20.078	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.048	-0.007	20.724	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.000	-0.002	23.305	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.061	-0.032	24.230	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.029	27.610	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.914	-0.969	30.385	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.069	-0.024	32.867	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.012	0.021	25.963	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.042	0.023	30.564	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.017	-0.031	31.896	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.007	0.004	32.178	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	-0.004	27.599	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.047	-0.034	31.957	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.076	-0.033	35.075	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.023	-0.025	34.533	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.010	-0.008	30.424	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.012	0.004	33.482	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.008	0.009	34.720	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.067	0.033	28.496	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.901	0.936	31.757	0.016	0.016	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.886	0.937	33.014	0.013	0.013	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.006	-0.006	33.363	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.043	0.026	28.217	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.016	0.008	31.910	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.045	-0.010	34.396	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.061	0.040	28.428	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.007	-0.004	29.710	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.034	-0.020	32.362	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.074	-0.043	35.128	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.024	0.014	28.621	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.057	-0.034	33.236	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.059	-0.034	34.560	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.931	-0.949	33.395	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.923	-0.936	30.802	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.030	-0.022	34.153	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.848	0.914	31.283	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.046	0.013	34.809	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.883	-0.953	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.004	0.000	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.027	0.001	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.075	-0.032	33.724	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.025	-0.017	28.111	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.012	-0.032	24.715	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.009	0.012	24.958	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.013	0.009	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.773	-0.897	27.372	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.006	-0.008	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.028	0.003	23.007	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.031	-0.016	24.915	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.026	0.025	20.451	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.022	-0.001	19.106	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	322	PHE	0	0.023	-0.011	21.938	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.017	0.016	24.650	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.823	0.914	16.525	0.098	0.098	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.009	-0.038	18.100	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.084	-0.052	23.020	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	GLH	0	-0.057	-0.062	24.298	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.022	-0.041	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	PRO	0	0.034	0.053	23.115	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.028	-0.003	22.836	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.016	-0.008	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.033	0.005	18.734	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.942	-0.967	17.906	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.014	0.015	17.555	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.051	-0.011	14.657	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.021	0.039	12.966	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.011	0.015	11.712	-0.032	-0.032	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.844	-0.897	8.600	-0.918	-0.918	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.014	-0.015	7.212	-0.374	-0.374	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.139	-0.071	7.266	0.085	0.085	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.811	-0.909	9.024	0.022	0.022	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.041	-0.010	10.111	0.050	0.050	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.004	-0.012	25.782	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	ALA	0	0.023	0.020	27.781	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.112	0.054	24.517	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	SER	0	-0.007	-0.001	25.408	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.842	0.932	27.206	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	356	SER	0	0.095	0.025	31.036	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.063	-0.062	25.243	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.020	-0.017	28.337	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.829	-0.902	30.800	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.016	-0.002	25.976	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	361	LEU	0	0.018	0.010	26.403	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	362	GLU	-1	-0.869	-0.899	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	363	ILE	0	-0.003	-0.016	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.023	-0.010	25.224	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	365	SER	0	-0.008	-0.014	29.424	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.747	0.865	31.939	0.003	0.003	0.000	0.000	0.000	0.000
359	A	367	TYR	0	-0.076	-0.042	30.784	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	368	THR	0	-0.021	-0.016	26.659	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	369	THR	0	-0.019	0.011	29.126	0.004	0.004	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.004	-0.018	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	371	GLU	-1	-0.920	-0.946	24.847	0.006	0.006	0.000	0.000	0.000	0.000
364	A	372	GLU	-1	-0.870	-0.909	20.730	0.031	0.031	0.000	0.000	0.000	0.000
365	A	373	PRO	0	0.015	0.007	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	374	THR	0	-0.033	-0.043	19.298	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	375	TYR	0	-0.019	-0.007	11.897	0.009	0.009	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.076	0.054	17.645	0.000	0.000	0.000	0.000	0.000	0.000
369	A	377	LEU	0	0.004	-0.004	19.894	0.002	0.002	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.095	-0.056	16.565	0.004	0.004	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.026	0.007	14.363	0.006	0.006	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.031	0.014	18.046	0.003	0.003	0.000	0.000	0.000	0.000
373	A	381	SER	0	0.026	0.002	21.107	0.003	0.003	0.000	0.000	0.000	0.000
374	A	382	LEU	0	-0.111	-0.051	14.884	0.005	0.005	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.039	0.031	19.129	0.002	0.002	0.000	0.000	0.000	0.000
376	A	384	GLU	-1	-0.776	-0.898	21.226	0.007	0.007	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.913	0.964	18.834	-0.037	-0.037	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.042	-0.025	19.665	0.002	0.002	0.000	0.000	0.000	0.000
379	A	387	ALA	0	0.007	0.011	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.044	0.018	25.612	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.068	-0.047	20.920	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	390	SER	0	-0.067	-0.045	25.507	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	ILE	0	-0.005	0.013	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	392	GLN	0	-0.063	-0.025	27.314	0.000	0.000	0.000	0.000	0.000	0.000
385	A	393	ALA	0	-0.017	-0.001	29.787	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	GLN	0	-0.032	-0.031	30.299	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	395	THR	0	-0.007	0.014	27.590	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	MET	0	-0.019	0.022	27.972	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.059	-0.024	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	398	ALA	0	-0.012	-0.004	32.477	0.000	0.000	0.000	0.000	0.000	0.000
391	A	399	TYR	0	0.003	-0.012	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	400	PHE	0	-0.018	-0.022	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	401	LEU	0	0.029	0.028	39.299	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	PHE	0	-0.025	-0.024	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	403	GLN	0	-0.013	-0.019	42.624	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLY	0	0.008	-0.005	45.165	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.841	-0.908	46.719	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	406	PRO	0	0.030	0.012	46.137	0.000	0.000	0.000	0.000	0.000	0.000
399	A	407	ALA	0	-0.010	-0.005	46.023	0.000	0.000	0.000	0.000	0.000	0.000
400	A	408	TRP	0	-0.020	-0.029	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	409	LYS	1	0.917	0.977	41.583	0.009	0.009	0.000	0.000	0.000	0.000
402	A	410	ALA	0	-0.016	-0.014	41.282	0.000	0.000	0.000	0.000	0.000	0.000
403	A	411	PHE	0	-0.033	-0.013	37.511	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	LEU	0	0.041	0.019	35.484	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	413	GLN	0	0.008	0.004	36.301	0.000	0.000	0.000	0.000	0.000	0.000
406	A	414	GLN	0	-0.026	-0.015	36.345	0.000	0.000	0.000	0.000	0.000	0.000
407	A	415	GLU	-1	-0.919	-0.966	33.498	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.031	-0.021	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	417	ALA	0	0.010	0.006	31.370	0.000	0.000	0.000	0.000	0.000	0.000
410	A	418	ALA	0	-0.021	-0.005	30.784	0.001	0.001	0.000	0.000	0.000	0.000
411	A	419	TYR	0	-0.118	-0.077	25.063	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	420	LEU	0	-0.012	-0.010	26.501	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	421	GLY	0	0.053	0.058	26.643	0.002	0.002	0.000	0.000	0.000	0.000
414	A	422	THR	0	-0.003	-0.031	27.721	0.001	0.001	0.000	0.000	0.000	0.000
415	A	423	ARG	1	0.840	0.927	24.280	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	424	VAL	0	0.012	0.004	27.481	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	LYS	1	0.946	0.971	30.222	0.002	0.002	0.000	0.000	0.000	0.000
418	A	426	LEU	0	-0.027	-0.001	33.950	0.000	0.000	0.000	0.000	0.000	0.000
419	A	427	GLN	0	-0.006	0.002	35.369	0.000	0.000	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.041	-0.022	39.011	0.000	0.000	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.008	0.007	41.760	0.001	0.001	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.853	-0.933	44.343	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	431	TYR	0	-0.008	-0.024	46.649	0.000	0.000	0.000	0.000	0.000	0.000
424	A	432	VAL	0	-0.028	-0.012	48.234	0.000	0.000	0.000	0.000	0.000	0.000
425	A	433	GLU	-1	-0.865	-0.937	46.878	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	434	LEU	0	-0.020	-0.002	42.571	0.000	0.000	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.021	0.003	45.369	0.000	0.000	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.038	-0.024	41.812	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	LEU	0	0.010	0.006	43.117	0.000	0.000	0.000	0.000	0.000	0.000
430	A	438	THR	0	-0.067	-0.051	40.125	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	LEU	0	-0.009	0.015	36.347	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	ASN	0	-0.013	-0.010	34.256	0.001	0.001	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.949	-0.988	31.573	0.011	0.011	0.000	0.000	0.000	0.000
434	A	442	ALA	0	0.005	0.014	30.030	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	ASP	-1	-0.803	-0.888	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.032	-0.015	30.433	0.000	0.000	0.000	0.000	0.000	0.000
437	A	445	ILE	0	0.002	-0.001	34.246	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	ILE	0	0.001	0.011	32.727	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	447	SER	0	0.003	-0.009	36.350	0.001	0.001	0.000	0.000	0.000	0.000
440	A	448	ASN	0	-0.023	-0.014	38.573	0.000	0.000	0.000	0.000	0.000	0.000
441	A	449	PHE	0	0.013	0.021	41.018	0.000	0.000	0.000	0.000	0.000	0.000
442	A	450	PRO	0	0.017	0.003	42.819	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	LEU	0	-0.028	0.001	41.425	0.000	0.000	0.000	0.000	0.000	0.000
444	A	452	ASP	-1	-0.866	-0.945	44.449	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	453	HIS	0	-0.110	-0.048	45.969	0.000	0.000	0.000	0.000	0.000	0.000
446	A	454	LEU	0	-0.035	-0.029	42.057	0.000	0.000	0.000	0.000	0.000	0.000
447	A	455	ASP	-1	-0.913	-0.929	43.190	0.002	0.002	0.000	0.000	0.000	0.000
448	A	456	LEU	0	0.044	0.021	39.822	0.001	0.001	0.000	0.000	0.000	0.000
449	A	457	PRO	0	-0.011	-0.012	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	458	VAL	0	0.001	0.010	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	459	PHE	0	-0.063	-0.032	29.314	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	460	TYR	0	-0.039	-0.040	34.519	0.000	0.000	0.000	0.000	0.000	0.000
453	A	461	LEU	0	-0.040	-0.020	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	SER	0	-0.053	-0.057	35.378	0.002	0.002	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.016	-0.014	37.709	0.000	0.000	0.000	0.000	0.000	0.000
456	A	464	ILE	0	0.021	0.010	36.027	0.000	0.000	0.000	0.000	0.000	0.000
457	A	465	PRO	0	0.014	0.019	33.046	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	466	THR	0	-0.011	-0.034	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	467	LYS	1	0.968	0.962	25.531	0.058	0.058	0.000	0.000	0.000	0.000
460	A	468	ASN	0	-0.042	-0.031	26.193	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	469	GLU	-1	-0.675	-0.768	27.265	-0.024	-0.024	0.000	0.000	0.000	0.000
462	A	470	LEU	0	0.069	0.036	27.639	0.001	0.001	0.000	0.000	0.000	0.000
463	A	471	ARG	1	0.907	0.973	19.657	0.076	0.076	0.000	0.000	0.000	0.000
464	A	472	ARG	1	0.825	0.871	23.588	0.029	0.029	0.000	0.000	0.000	0.000
465	A	473	LEU	0	0.033	0.025	25.948	0.003	0.003	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.054	0.029	23.061	0.003	0.003	0.000	0.000	0.000	0.000
467	A	475	GLU	-1	-0.850	-0.885	21.001	-0.031	-0.031	0.000	0.000	0.000	0.000
468	A	476	LEU	0	0.005	0.002	22.655	0.004	0.004	0.000	0.000	0.000	0.000
469	A	477	THR	0	-0.026	-0.028	23.998	0.004	0.004	0.000	0.000	0.000	0.000
470	A	478	LEU	0	-0.012	-0.002	18.327	0.003	0.003	0.000	0.000	0.000	0.000
471	A	479	HIS	0	-0.019	-0.028	20.972	0.007	0.007	0.000	0.000	0.000	0.000
472	A	480	SER	0	0.006	0.007	22.993	0.003	0.003	0.000	0.000	0.000	0.000
473	A	481	TYR	0	-0.060	-0.045	20.277	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	PHE	0	-0.021	0.010	15.787	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:1:MET)