FMO DATABASE

FMODB ID: 76G1K

Calculation Name: 1Z2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Q0M2

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7825058.352814
FMO2-HF: Nuclear repulsion	7652772.891032
FMO2-HF: Total energy	-172285.461782
FMO2-MP2: Total energy	-172792.694246

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.
-7.196	1.147	7.514	-5.011	-10.848	-0.021

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 : -0.003 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	-0.025	-0.007	2.901	-2.050	0.408	0.637	-1.307	-1.788	-0.006
4	A	4	PRO	0	-0.019	-0.004	5.249	0.366	0.482	-0.001	-0.010	-0.105	0.000
5	A	5	GLU	-1	-0.812	-0.941	8.019	-1.094	-1.094	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.043	-0.014	11.429	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.840	-0.954	7.507	-0.592	-0.592	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.961	0.992	7.503	2.390	2.390	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.071	-0.027	11.357	0.165	0.165	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.046	-0.026	13.524	0.104	0.104	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.008	-0.013	13.844	0.086	0.086	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.018	-0.002	8.928	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.003	-0.018	7.442	0.151	0.151	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.006	0.021	4.096	-0.831	-0.748	-0.001	-0.023	-0.060	0.000
15	A	15	TYR	0	0.029	0.017	2.369	-2.740	-0.358	1.433	-1.094	-2.721	0.000
16	A	16	SER	0	-0.064	-0.003	6.449	0.080	0.080	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.039	0.006	7.388	0.086	0.086	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.909	-0.955	4.954	3.157	3.157	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.008	-0.016	5.610	0.258	0.258	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.001	-0.008	3.726	1.897	2.763	0.130	-0.261	-0.735	0.000
21	A	21	GLY	0	0.032	-0.004	2.726	-3.018	-2.273	1.680	-0.918	-1.507	-0.001
22	A	22	LEU	0	-0.041	0.007	3.639	-0.518	-0.552	0.024	0.209	-0.199	0.000
23	A	23	GLY	0	0.049	0.017	5.670	-0.240	-0.240	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.019	0.014	6.910	0.058	0.058	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.062	-0.044	10.348	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.040	0.008	12.699	0.058	0.058	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.816	0.912	15.319	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.089	0.058	18.294	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.866	-0.932	19.876	0.062	0.062	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.009	0.005	22.648	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.818	-0.932	23.977	0.096	0.096	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.883	-0.904	19.208	0.184	0.184	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.057	-0.058	16.887	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.007	0.005	21.218	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.017	22.659	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.961	0.973	25.078	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.814	-0.919	28.122	0.078	0.078	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.001	0.027	27.856	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.043	0.010	31.573	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.047	-0.022	34.432	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.731	0.863	36.593	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.874	-0.940	39.945	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.864	-0.927	41.669	0.045	0.045	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.006	0.001	45.389	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.821	-0.912	48.818	0.044	0.044	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-1.005	-0.995	51.566	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.031	-0.027	50.863	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.897	0.959	50.535	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.007	-0.013	46.069	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.035	0.037	45.430	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.044	-0.034	41.147	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.026	0.009	40.466	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.898	-0.961	36.100	0.078	0.078	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.031	-0.018	34.345	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.028	0.004	32.358	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.827	0.922	28.552	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.876	0.931	28.798	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.855	-0.945	27.728	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.036	-0.015	28.770	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.904	-0.964	29.799	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.076	0.022	30.459	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.030	0.021	32.797	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.014	-0.004	34.139	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.062	0.033	34.878	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.020	0.012	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.960	0.984	38.553	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.045	-0.025	39.180	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.039	0.002	40.255	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.077	-0.026	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.921	0.954	42.069	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	0.005	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.031	0.016	45.495	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.081	-0.030	48.721	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.039	0.037	46.262	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.023	-0.027	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.082	0.005	38.665	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.949	0.987	41.880	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.805	0.916	43.119	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.055	0.046	39.103	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.101	-0.066	38.566	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.036	0.005	33.434	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.079	0.052	33.516	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.026	-0.010	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.053	-0.031	28.148	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.828	0.938	26.485	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.829	-0.909	21.498	0.033	0.033	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.918	0.961	24.921	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.849	0.941	21.354	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.003	-0.013	22.851	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.041	24.752	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.035	-0.039	26.046	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.039	0.034	28.510	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.056	-0.031	30.673	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.883	0.972	33.028	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.048	-0.018	36.074	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.017	-0.007	38.451	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.042	0.006	41.997	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.076	-0.058	44.647	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.977	-0.983	47.823	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.065	0.050	47.826	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.885	-0.927	49.908	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.008	-0.023	48.634	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.013	-0.006	49.005	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.868	-0.933	49.857	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.045	-0.031	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.934	-0.964	45.686	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.898	0.967	47.819	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.053	-0.015	43.384	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.037	0.019	43.151	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.024	-0.010	39.494	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.973	0.980	35.117	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.859	-0.926	33.360	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.048	-0.038	34.353	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.910	-0.947	36.576	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.022	-0.022	37.803	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.973	0.999	36.994	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.006	0.005	41.540	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.041	-0.019	38.753	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.092	0.048	43.410	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.795	0.897	46.492	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.124	0.065	45.722	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.920	0.945	48.002	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.853	0.934	42.593	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.003	-0.010	43.003	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.002	-0.004	37.531	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.871	-0.881	38.716	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.001	0.004	32.715	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.025	-0.012	32.873	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.850	-0.930	33.930	0.046	0.046	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.045	-0.042	29.280	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.007	0.005	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.044	-0.006	27.736	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	-0.007	24.894	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.796	-0.898	24.361	0.196	0.196	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.060	-0.054	20.171	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.906	0.939	21.155	-0.231	-0.231	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.051	-0.024	15.704	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.023	0.007	17.300	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.046	-0.014	10.735	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.867	0.912	14.205	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.073	0.024	13.844	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.008	0.039	9.852	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.966	-0.973	8.407	0.749	0.749	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.017	-0.011	10.529	0.236	0.236	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.051	0.060	13.673	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.059	0.024	16.236	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.917	-0.967	18.127	0.445	0.445	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.946	-0.989	13.760	0.868	0.868	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.003	-0.005	12.529	0.193	0.193	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.908	-0.965	13.904	0.565	0.565	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.007	-0.002	15.348	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.006	0.005	7.862	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.002	0.008	11.328	0.186	0.186	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.934	0.992	13.458	-0.679	-0.679	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.959	0.966	10.921	-1.323	-1.323	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.031	0.011	9.483	0.165	0.165	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.037	-0.035	11.489	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.997	-1.006	15.036	0.690	0.690	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.790	-0.879	9.964	1.625	1.625	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.019	0.011	12.286	-0.129	-0.129	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.054	-0.062	14.683	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.057	-0.010	16.488	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.033	-0.041	12.757	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.035	-0.034	16.654	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.043	-0.011	16.892	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.008	0.002	13.112	0.114	0.114	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.061	0.027	11.285	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.035	-0.019	14.573	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.010	-0.010	10.358	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.058	-0.032	15.377	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.022	-0.005	14.537	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.114	0.030	13.684	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.009	-0.008	15.616	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.855	0.949	18.553	0.060	0.060	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.024	0.016	16.740	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.029	0.002	21.022	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.063	-0.021	21.756	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.029	0.024	22.400	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.834	0.913	22.048	0.164	0.164	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.037	-0.006	18.192	0.023	0.023	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.092	0.029	21.030	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.011	-0.026	22.992	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.050	0.012	19.190	0.047	0.047	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.017	0.008	21.019	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.050	-0.012	24.232	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.029	-0.032	26.689	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.924	0.975	21.526	0.319	0.319	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.012	0.007	26.165	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.001	-0.016	29.187	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.048	-0.009	27.898	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.897	-0.955	26.408	-0.219	-0.219	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.025	0.023	30.728	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.077	-0.031	30.727	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.036	-0.016	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.880	-0.936	35.357	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.960	0.971	30.235	0.180	0.180	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.038	0.023	30.428	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.030	0.023	31.497	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.032	0.005	32.448	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.050	-0.015	26.402	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.022	0.000	28.235	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.041	0.016	30.316	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.002	0.014	31.630	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.846	-0.944	24.897	-0.271	-0.271	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.029	-0.005	26.679	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.052	0.006	20.239	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.069	-0.039	18.889	0.027	0.027	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.881	-0.931	19.402	-0.233	-0.233	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.880	-0.941	21.868	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.002	-0.002	25.658	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.941	-1.001	28.100	-0.141	-0.141	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.803	-0.887	29.070	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.005	-0.023	29.571	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.875	0.973	24.962	0.204	0.204	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.002	-0.038	29.174	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.031	0.009	32.129	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.738	0.840	28.925	0.151	0.151	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.034	-0.043	29.084	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.043	0.047	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.004	0.022	35.105	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.863	0.954	27.973	0.228	0.228	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.897	-0.953	33.728	-0.168	-0.168	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.040	-0.031	35.695	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.025	-0.014	36.634	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.815	-0.899	39.229	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.054	-0.015	37.604	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.896	0.952	41.322	0.084	0.084	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.908	-0.931	41.143	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.056	0.011	38.865	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.082	-0.034	39.428	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.888	0.939	41.803	0.074	0.074	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.056	-0.010	37.405	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.023	-0.047	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.013	0.008	34.264	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.017	-0.024	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.924	0.973	30.011	0.104	0.104	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.037	-0.011	30.990	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.024	0.010	34.812	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.011	-0.002	32.708	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.748	-0.861	31.322	-0.116	-0.116	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.951	0.984	35.494	0.069	0.069	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.024	-0.016	38.988	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.021	-0.006	34.950	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.007	0.020	36.418	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.009	-0.005	40.437	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.051	-0.028	42.349	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.007	-0.001	39.012	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.077	-0.032	43.588	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.078	-0.025	46.396	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.013	-0.003	46.072	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.010	0.001	45.346	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.841	-0.927	42.560	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.881	-0.917	42.999	-0.078	-0.078	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.001	-0.019	37.759	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.053	-0.016	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.025	0.002	39.694	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.025	-0.013	38.141	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.037	0.000	33.141	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.783	0.876	38.077	0.065	0.065	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.002	0.017	39.147	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.062	-0.025	34.320	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.016	-0.002	36.662	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.047	-0.018	36.412	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.049	0.026	31.916	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.047	-0.010	28.756	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.112	-0.020	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.943	0.949	32.494	0.055	0.055	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.048	-0.009	26.787	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.029	0.018	27.027	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.058	0.025	26.703	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.002	0.007	24.321	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.034	0.031	23.457	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.040	0.007	22.237	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.048	-0.019	22.210	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.010	-0.016	20.459	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.068	-0.024	16.211	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.016	0.008	17.151	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.036	-0.066	17.557	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.026	0.022	13.851	0.106	0.106	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.026	0.024	13.179	0.020	0.020	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	-0.011	13.489	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.031	-0.013	13.400	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.030	0.005	9.699	0.151	0.151	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.931	0.972	10.979	0.601	0.601	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.808	0.872	12.766	-0.106	-0.106	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.035	-0.017	9.218	0.051	0.051	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.921	-0.967	8.233	-0.696	-0.696	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.078	-0.040	10.613	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.028	0.023	13.057	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.059	-0.023	14.140	0.036	0.036	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.046	0.022	15.722	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.041	0.027	14.028	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.047	-0.011	17.926	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.877	0.933	20.512	-0.289	-0.289	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.000	0.011	21.918	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.015	22.148	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.897	-0.954	25.150	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.011	0.001	26.461	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.754	-0.899	22.530	0.077	0.077	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.044	-0.001	24.732	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.011	-0.001	25.762	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.027	0.001	27.566	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.023	-0.001	29.417	0.014	0.014	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.849	0.934	29.838	-0.119	-0.119	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.070	0.032	33.031	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.961	-0.995	35.898	0.057	0.057	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.037	-0.008	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.046	-0.044	33.650	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.014	-0.013	29.047	0.010	0.010	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.023	0.017	26.800	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.827	-0.928	29.433	0.035	0.035	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.057	-0.015	28.738	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.051	-0.021	30.453	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.915	0.946	34.181	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.023	0.011	29.702	0.007	0.007	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.933	-0.953	32.181	0.044	0.044	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.934	0.965	29.234	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.053	0.001	27.389	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.042	0.013	30.310	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.023	-0.014	31.589	0.006	0.006	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.925	-0.953	32.712	0.034	0.034	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.001	-0.006	33.393	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.061	0.045	28.186	0.010	0.010	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.015	-0.021	29.976	0.012	0.012	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.035	-0.014	31.975	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.023	0.000	29.309	0.010	0.010	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.066	0.021	25.584	0.020	0.020	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.902	0.960	28.142	-0.095	-0.095	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.000	-0.016	30.976	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.017	0.045	24.250	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.934	0.970	25.031	-0.216	-0.216	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.036	-0.019	27.909	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.024	0.035	28.504	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.899	0.943	29.491	-0.102	-0.102	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.034	0.013	29.048	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.005	-0.021	24.368	0.017	0.017	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.038	0.039	21.042	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.057	-0.025	22.375	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.065	0.027	19.432	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.073	-0.023	20.965	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.013	-0.005	22.164	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	342	PRO	0	0.008	-0.002	22.942	0.007	0.007	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.055	-0.009	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	TYR	0	-0.005	0.042	29.669	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	ASN	0	-0.072	-0.056	32.084	0.004	0.004	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.054	-0.014	26.690	0.004	0.004	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.882	-0.936	29.507	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.006	-0.014	26.272	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.020	0.009	24.709	0.007	0.007	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.110	-0.075	26.553	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.075	0.044	26.215	0.010	0.010	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.069	0.028	19.954	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	353	PRO	0	0.004	0.009	20.384	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.050	0.024	21.402	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.935	-0.959	21.716	-0.101	-0.101	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.021	0.010	16.374	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.800	-0.907	19.122	-0.062	-0.062	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.043	-0.052	21.063	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.006	0.002	19.777	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.016	-0.002	16.657	-0.036	-0.036	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.015	-0.023	19.055	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.969	0.998	22.205	0.183	0.183	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.898	-0.929	16.086	-0.456	-0.456	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.052	-0.029	18.010	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.033	-0.004	21.277	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.064	-0.026	22.839	0.013	0.013	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.051	0.020	25.672	0.005	0.005	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.007	-0.002	27.827	0.003	0.003	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.942	-0.971	30.451	-0.091	-0.091	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.019	0.014	31.494	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.084	-0.033	25.754	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.007	-0.028	31.790	0.006	0.006	0.000	0.000	0.000	0.000
373	A	373	ILE	0	0.005	0.027	32.652	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.891	-0.942	36.172	-0.081	-0.081	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.916	0.952	38.948	0.091	0.091	0.000	0.000	0.000	0.000
376	A	376	PHE	0	0.007	-0.011	37.539	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.114	0.080	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.789	-0.849	37.913	-0.063	-0.063	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.040	-0.015	33.393	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.126	-0.035	33.740	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.001	-0.028	30.649	0.011	0.011	0.000	0.000	0.000	0.000
382	A	382	LYS	1	1.041	1.011	32.641	0.022	0.022	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.008	0.017	28.846	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.102	-0.061	26.966	0.014	0.014	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.885	0.927	24.238	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.922	0.977	22.675	-0.029	-0.029	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.794	-0.902	22.075	0.079	0.079	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.055	0.061	17.029	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.016	0.023	17.455	0.021	0.021	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.059	-0.020	17.738	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.930	-0.973	18.976	0.330	0.330	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.040	-0.003	16.953	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.929	0.976	19.535	-0.340	-0.340	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.029	-0.022	16.173	-0.049	-0.049	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.932	0.970	19.090	-0.275	-0.275	0.000	0.000	0.000	0.000
396	A	396	PHE	0	0.011	0.010	16.184	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.884	-0.932	17.885	0.315	0.315	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.007	0.009	16.616	0.013	0.013	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.041	0.021	18.036	-0.044	-0.044	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.944	-0.974	18.601	0.274	0.274	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.823	-0.932	18.604	0.233	0.233	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.815	-0.921	20.783	0.195	0.195	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.081	-0.047	21.469	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	404	ASN	0	-0.150	-0.080	18.501	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	405	PRO	0	0.062	0.044	20.052	0.025	0.025	0.000	0.000	0.000	0.000
406	A	406	GLY	0	-0.021	-0.015	20.658	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.814	0.937	15.357	-0.172	-0.172	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.029	-0.019	15.075	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.826	0.906	15.525	-0.286	-0.286	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.023	-0.013	13.652	0.041	0.041	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.033	-0.017	15.633	-0.049	-0.049	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.013	0.004	12.463	0.014	0.014	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.869	-0.911	17.108	0.233	0.233	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.016	-0.019	16.289	0.020	0.020	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.018	0.002	21.134	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.009	0.015	18.670	0.016	0.016	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.013	0.021	23.179	-0.019	-0.019	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.908	0.960	25.113	-0.063	-0.063	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.008	-0.010	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.040	-0.025	20.715	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	TYR	0	0.005	-0.023	18.185	-0.020	-0.020	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.084	0.037	17.145	0.025	0.025	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.010	0.006	13.629	0.067	0.067	0.000	0.000	0.000	0.000
424	A	424	THR	0	0.002	0.003	12.467	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.007	0.010	12.954	0.085	0.085	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.002	-0.011	11.278	0.134	0.134	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.858	0.941	6.572	-0.019	-0.019	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.775	-0.916	6.786	1.752	1.752	0.000	0.000	0.000	0.000
429	A	429	TYR	0	-0.011	-0.012	7.892	0.488	0.488	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.059	-0.023	6.643	0.158	0.158	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.849	0.931	2.438	-6.473	-5.751	2.317	-0.628	-2.412	0.000
432	A	432	VAL	0	0.008	0.020	2.497	-3.814	-2.848	1.296	-0.978	-1.284	-0.014
433	A	433	ASN	0	0.021	0.010	5.129	0.281	0.320	-0.001	-0.001	-0.037	0.000
434	A	434	PRO	0	0.012	-0.005	8.212	0.180	0.180	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.016	-0.016	10.997	0.093	0.093	0.000	0.000	0.000	0.000
436	A	436	GLN	0	-0.042	-0.006	7.867	-0.122	-0.122	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.045	-0.022	9.843	0.164	0.164	0.000	0.000	0.000	0.000

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