FMO DATABASE

FMODB ID: 85L5Y

Calculation Name: 4DNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNG

Chain ID: A

ChEMBL ID:

UniProt ID: P94358

Base Structure: X-ray

Registration Date: 2023-09-20

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8149050.621967
FMO2-HF: Nuclear repulsion	7974815.777573
FMO2-HF: Total energy	-174234.844393
FMO2-MP2: Total energy	-174745.220706

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.
-31.485	-23.635	8.454	-7.424	-8.88	-0.057

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 : -0.015 / q_NPA : -0.008

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	PHE	0	0.020	0.009	3.319	-6.171	-2.845	0.244	-1.556	-2.014	0.002
4	A	4	GLU	-1	-0.866	-0.929	5.027	2.910	3.099	-0.001	-0.013	-0.175	0.000
5	A	5	THR	0	-0.041	-0.048	7.225	-0.358	-0.358	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.103	-0.029	7.459	-0.258	-0.258	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.072	0.031	10.296	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.904	0.947	13.389	-0.342	-0.342	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.073	0.039	15.444	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.020	0.004	15.727	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.037	0.003	17.857	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.006	-0.008	21.555	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.009	0.003	19.513	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.894	0.952	18.528	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.007	0.007	12.159	0.052	0.052	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.056	-0.021	17.189	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.024	-0.025	19.751	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.017	-0.005	20.718	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.963	-0.995	23.077	0.133	0.133	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.027	-0.008	26.186	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.022	0.001	26.911	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.749	0.854	26.358	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.003	-0.022	21.300	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.917	-0.929	20.172	0.198	0.198	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.854	-0.899	18.122	0.457	0.457	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.031	-0.011	13.992	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.018	-0.015	15.273	0.099	0.099	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.033	0.030	13.833	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.007	-0.006	15.664	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.030	-0.014	17.862	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.836	-0.920	17.144	0.456	0.456	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.023	-0.002	19.024	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.088	-0.039	15.546	0.052	0.052	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.019	0.000	15.212	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.071	-0.025	9.774	0.157	0.157	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.041	-0.017	11.080	0.130	0.130	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.021	-0.022	13.488	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.007	0.003	16.054	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.032	-0.006	17.679	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.009	0.008	20.513	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.018	-0.010	22.686	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.013	0.018	24.321	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.061	0.014	28.097	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.903	0.952	30.670	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.048	0.022	24.075	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.014	0.019	26.109	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.982	27.839	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.821	-0.900	28.472	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.025	-0.003	25.248	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.011	-0.017	27.067	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.965	-0.966	29.580	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.017	-0.033	26.105	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.001	0.003	26.811	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.027	-0.014	28.165	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.930	0.965	31.152	0.042	0.042	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.026	0.010	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.029	-0.005	29.219	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.905	0.957	30.499	0.064	0.064	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.963	-0.991	30.313	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.007	0.005	24.283	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.028	-0.013	29.455	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.851	0.932	32.340	0.092	0.092	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.010	0.043	28.485	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.043	0.030	30.346	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.043	0.004	29.334	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.919	-0.972	27.919	-0.208	-0.208	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.875	-0.927	25.952	-0.226	-0.226	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.815	0.886	24.291	0.161	0.161	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.953	0.976	23.686	0.250	0.250	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.035	-0.011	22.164	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.010	0.002	19.507	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.045	0.017	18.431	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.001	-0.004	18.269	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.944	0.973	15.669	0.374	0.374	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.035	0.036	14.153	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.845	0.867	13.628	0.543	0.543	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.045	-0.032	14.130	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.014	-0.003	6.079	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	-0.008	9.087	-0.423	-0.423	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.004	0.001	9.964	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.959	-0.975	8.159	-2.005	-2.005	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.047	-0.024	5.372	-1.090	-1.090	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.902	0.946	6.182	0.860	0.860	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.879	-0.939	6.331	-2.061	-2.061	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.878	-0.955	2.250	-24.255	-20.080	8.212	-5.829	-6.558	-0.059
86	A	86	ILE	0	-0.074	-0.033	4.005	2.434	2.594	-0.001	-0.026	-0.133	0.000
87	A	87	ILE	0	-0.008	0.003	6.354	0.662	0.662	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.005	0.014	5.953	0.424	0.424	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.022	-0.018	5.787	0.245	0.245	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.022	0.005	7.780	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.042	0.027	10.968	0.045	0.045	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.893	0.970	7.657	-1.701	-1.701	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.735	-0.829	11.479	0.324	0.324	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.031	0.030	13.196	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.034	-0.005	15.327	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.030	-0.030	16.630	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.025	0.035	15.614	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.077	0.061	11.785	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.002	0.007	14.550	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.927	0.967	17.585	0.070	0.070	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.001	-0.021	12.607	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.032	-0.027	13.823	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.019	0.023	14.760	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.777	-0.889	15.237	-0.216	-0.216	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.021	0.005	9.971	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.908	-0.971	13.904	-0.687	-0.687	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.000	-0.006	16.759	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.008	-0.019	14.362	0.046	0.046	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.029	-0.015	13.274	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.008	0.016	17.153	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.000	-0.003	20.037	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.030	-0.028	16.245	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.843	-0.886	20.291	-0.521	-0.521	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.900	-0.943	22.340	-0.230	-0.230	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.025	0.029	23.202	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.068	-0.026	20.565	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.094	-0.061	25.815	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.085	0.042	26.677	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.034	-0.007	26.677	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.080	-0.045	29.313	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.857	-0.937	32.607	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.116	-0.031	31.696	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.015	-0.003	35.552	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.099	-0.048	39.093	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.086	0.061	42.760	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.857	0.913	44.998	0.079	0.079	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.855	-0.931	48.668	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.012	0.007	51.227	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.066	-0.033	53.989	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.003	-0.009	56.369	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.878	-0.925	58.715	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.071	-0.032	61.354	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.827	-0.897	61.616	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.042	-0.034	61.342	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.939	0.977	56.711	0.047	0.047	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.105	-0.058	52.646	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.001	-0.006	51.929	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.928	0.961	47.639	0.070	0.070	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.057	0.023	43.475	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.009	-0.020	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.903	0.991	35.698	0.126	0.126	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.031	-0.027	36.821	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.080	0.041	32.314	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.054	-0.013	32.559	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.043	-0.037	32.386	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.012	0.005	28.575	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.003	0.011	26.734	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.024	-0.031	27.013	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.022	-0.031	22.362	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.001	0.000	23.755	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.038	-0.031	19.305	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.011	0.006	21.568	0.023	0.023	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.037	-0.003	19.527	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.057	-0.012	19.277	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.064	0.008	18.293	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.063	0.043	15.242	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.028	0.021	10.032	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.022	0.007	15.513	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.013	-0.009	18.270	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.015	0.005	17.430	0.023	0.023	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.003	0.017	15.580	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.933	0.977	19.079	0.147	0.147	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.010	0.011	22.125	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.020	-0.016	18.110	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.017	0.004	20.180	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.045	0.032	21.925	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.007	0.012	24.585	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.014	-0.001	20.851	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.005	0.006	24.696	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.011	-0.008	26.211	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.016	0.009	28.339	0.017	0.017	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.031	-0.012	27.928	0.028	0.028	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.019	-0.012	25.862	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.011	-0.004	22.556	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.009	0.001	23.623	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.035	0.027	18.070	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.883	0.952	20.974	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.015	0.040	16.804	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.845	-0.936	19.563	0.127	0.127	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.001	-0.005	17.751	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.066	-0.077	17.183	0.068	0.068	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.023	-0.010	15.079	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.039	0.019	15.085	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.020	-0.015	8.247	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.075	-0.082	10.810	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.005	0.010	11.670	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.005	-0.029	13.643	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.012	0.003	10.877	-0.111	-0.111	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.061	0.031	6.960	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.008	0.010	9.588	-0.191	-0.191	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.015	12.905	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.931	0.966	6.709	1.239	1.239	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.023	0.005	11.309	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.017	-0.015	12.096	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.908	-0.949	12.984	-0.272	-0.272	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.051	-0.022	11.106	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.061	-0.027	13.196	0.021	0.021	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.036	-0.018	16.332	0.048	0.048	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.037	-0.010	18.401	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.026	-0.010	20.293	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.030	0.004	21.884	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.012	0.008	22.635	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.023	-0.003	23.290	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.029	0.017	17.174	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.052	-0.033	20.138	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.000	0.010	16.001	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.022	-0.016	18.948	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.039	0.024	15.074	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.017	-0.007	19.593	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.724	-0.853	22.609	0.128	0.128	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.038	0.009	25.266	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.880	0.953	28.538	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.863	-0.926	26.867	0.106	0.106	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.043	-0.019	26.355	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.022	0.020	29.966	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.831	-0.921	31.218	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.009	0.000	31.182	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.030	-0.018	25.191	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.045	-0.024	29.870	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.023	0.006	33.231	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.030	0.031	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.029	-0.007	34.916	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.066	-0.026	32.513	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.027	0.013	30.678	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.932	0.936	32.676	0.066	0.066	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.012	0.007	29.556	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.010	0.009	30.193	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.042	-0.033	26.107	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.021	-0.008	27.167	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.062	0.025	25.059	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.019	0.008	26.309	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.002	-0.001	28.530	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.160	0.058	31.908	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.032	-0.004	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.029	0.013	30.745	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.080	0.042	33.840	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.910	0.952	34.642	0.018	0.018	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.017	-0.007	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.017	0.002	31.147	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.009	-0.009	35.498	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.972	-0.979	38.236	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.050	-0.022	36.658	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.004	-0.015	35.916	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.025	0.015	38.017	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.884	0.950	41.323	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.045	-0.021	39.336	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.060	-0.021	40.976	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.840	0.939	34.807	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.797	0.858	34.710	0.093	0.093	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.027	-0.026	33.391	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.044	0.048	30.001	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.043	-0.029	30.156	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.856	-0.915	27.762	-0.122	-0.122	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.055	-0.050	29.908	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.065	-0.004	31.668	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.055	0.013	32.246	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.008	0.001	32.961	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.018	0.004	31.377	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.015	0.014	35.189	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.011	-0.007	34.242	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.026	0.006	37.739	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.027	-0.019	40.021	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.019	-0.014	42.507	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.020	-0.025	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.814	-0.902	47.505	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.047	-0.017	42.572	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.888	-0.919	41.026	-0.094	-0.094	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.036	0.001	40.945	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.928	-0.963	38.105	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.967	0.977	36.377	0.126	0.126	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.014	0.015	35.739	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.044	-0.025	35.581	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.902	-0.951	32.778	-0.121	-0.121	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.061	-0.039	31.627	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.027	0.020	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.024	-0.012	29.012	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.016	-0.027	23.902	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.255	-0.081	26.515	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.896	1.087	27.547	0.050	0.050	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.075	-0.024	26.546	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	0.019	22.335	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.175	0.031	22.030	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.321	0.070	22.274	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.307	-0.145	23.209	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.196	0.352	25.972	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.258	-0.354	22.324	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.063	-0.065	25.125	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.006	0.044	26.858	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.012	-0.028	26.817	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.001	-0.002	29.536	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.059	-0.014	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.820	0.893	34.468	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.040	-0.021	35.085	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.005	0.006	38.986	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.012	0.001	41.798	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.017	0.014	44.322	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.036	-0.030	47.752	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.890	-0.949	50.297	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.009	0.005	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.019	0.006	45.112	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.899	-0.964	45.029	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.888	-0.930	44.094	-0.062	-0.062	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.030	0.000	37.428	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.024	0.012	40.559	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.906	-0.930	40.612	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.869	0.934	39.113	0.066	0.066	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.012	-0.005	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.027	-0.047	35.886	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.014	-0.011	36.539	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.928	0.971	28.618	0.111	0.111	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.039	0.005	31.852	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.897	0.950	31.625	0.019	0.019	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.052	-0.020	30.834	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.072	-0.017	27.186	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.010	0.013	23.618	0.013	0.013	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.021	0.011	24.137	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.002	-0.008	22.312	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.831	-0.918	16.168	0.222	0.222	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.007	-0.023	14.433	0.009	0.009	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.064	-0.054	11.724	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.854	-0.913	12.996	-0.198	-0.198	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.022	-0.026	14.012	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.883	0.928	16.008	0.185	0.185	0.000	0.000	0.000	0.000
324	A	324	THR	0	-0.041	-0.022	18.817	0.017	0.017	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.060	-0.031	20.116	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.003	-0.006	22.458	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.052	0.028	20.173	0.011	0.011	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.049	-0.018	19.070	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.016	-0.010	21.603	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.004	0.002	19.154	0.020	0.020	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.029	0.005	21.206	0.021	0.021	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.751	-0.873	23.871	0.115	0.115	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.942	0.964	26.730	-0.115	-0.115	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.031	-0.010	25.655	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.021	0.025	26.001	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.911	-0.952	29.695	0.076	0.076	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.954	0.975	31.389	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.011	0.006	31.039	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.013	-0.017	33.085	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.935	-0.958	35.305	0.033	0.033	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.024	-0.009	36.047	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.038	-0.022	34.440	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.934	-0.973	38.549	0.024	0.024	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.021	-0.002	41.121	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.004	-0.003	41.481	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.864	0.926	40.249	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.074	-0.047	44.519	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.954	-0.974	45.865	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.073	-0.022	47.753	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.067	-0.021	43.382	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.916	-0.950	44.985	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.024	-0.026	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.018	0.024	40.860	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.053	-0.033	35.395	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.838	-0.907	37.578	0.014	0.014	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.023	-0.011	33.575	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.930	0.942	31.642	-0.042	-0.042	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.841	0.888	27.785	-0.115	-0.115	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.061	-0.029	27.016	0.003	0.003	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.056	0.034	25.922	0.007	0.007	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.015	0.005	22.997	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.006	0.015	22.929	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.026	-0.007	25.451	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.036	0.000	27.902	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.037	-0.006	28.875	0.004	0.004	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.004	0.027	31.354	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.018	-0.015	34.868	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	PHE	0	0.023	0.012	37.288	0.004	0.004	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.018	-0.017	40.450	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.012	0.010	43.192	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.024	-0.003	43.457	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.854	-0.940	45.429	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.045	0.003	43.624	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.021	0.005	44.427	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.003	-0.001	44.063	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.957	0.973	42.112	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.023	0.040	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.035	-0.003	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.008	-0.006	39.119	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.033	-0.032	36.079	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.835	-0.914	32.375	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.043	-0.052	31.576	0.007	0.007	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.097	-0.031	23.185	0.005	0.005	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.067	0.036	27.318	0.012	0.012	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.007	0.008	27.114	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.004	-0.013	29.444	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.010	-0.004	33.171	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	388	THR	0	0.044	0.013	35.241	0.007	0.007	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.023	0.003	38.318	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.016	-0.009	41.275	0.004	0.004	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.901	0.964	44.342	0.030	0.030	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.048	0.028	47.514	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	GLY	0	0.007	-0.008	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.075	-0.036	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.764	-0.902	49.016	-0.058	-0.058	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.040	-0.024	48.787	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.844	-0.916	49.887	-0.035	-0.035	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.024	0.011	45.739	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.021	-0.012	44.766	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.861	-0.930	45.902	-0.044	-0.044	0.000	0.000	0.000	0.000
401	A	401	MET	0	-0.069	-0.045	45.429	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.026	-0.001	41.720	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ASN	0	0.050	0.007	42.000	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-1.006	-0.974	44.065	-0.031	-0.031	0.000	0.000	0.000	0.000
405	A	405	THR	0	-0.025	-0.010	40.151	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.976	-0.990	39.062	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.071	-0.054	37.876	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	GLY	0	0.110	0.071	37.546	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.039	-0.010	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	SER	0	-0.008	-0.019	32.089	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	411	SER	0	0.048	0.033	34.556	0.008	0.008	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.020	0.003	34.908	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	413	VAL	0	0.027	0.021	37.021	0.007	0.007	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.006	0.001	35.194	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.022	-0.036	41.134	0.006	0.006	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.033	-0.003	43.651	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.857	-0.929	45.902	-0.075	-0.075	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.001	-0.024	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.940	-0.958	45.556	-0.076	-0.076	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.895	0.960	48.211	0.062	0.062	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.019	-0.006	44.199	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.944	-0.963	43.863	-0.093	-0.093	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.909	0.939	44.894	0.075	0.075	0.000	0.000	0.000	0.000
424	A	424	PHE	0	-0.015	-0.005	45.891	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.024	0.020	41.797	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.076	-0.037	43.231	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.063	-0.022	45.570	0.005	0.005	0.000	0.000	0.000	0.000
428	A	428	ILE	0	-0.020	0.000	40.795	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.926	-0.949	42.785	-0.061	-0.061	0.000	0.000	0.000	0.000
430	A	430	SER	0	-0.082	-0.050	37.063	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.045	-0.011	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	MET	0	-0.047	-0.018	31.829	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.039	0.017	36.101	0.005	0.005	0.000	0.000	0.000	0.000
434	A	434	HIS	0	-0.037	-0.018	31.707	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.002	-0.005	36.387	0.007	0.007	0.000	0.000	0.000	0.000
436	A	436	ASN	0	-0.077	-0.063	37.769	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.932	-0.978	31.254	-0.184	-0.184	0.000	0.000	0.000	0.000
438	A	438	GLN	0	-0.002	0.009	26.749	0.022	0.022	0.000	0.000	0.000	0.000
439	A	461	ASN	0	0.026	0.007	28.860	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	462	PRO	0	0.027	0.008	31.788	0.002	0.002	0.000	0.000	0.000	0.000
441	A	463	TRP	0	0.046	0.011	29.587	0.005	0.005	0.000	0.000	0.000	0.000
442	A	464	VAL	0	0.052	0.032	28.091	0.006	0.006	0.000	0.000	0.000	0.000
443	A	465	VAL	0	0.035	0.006	31.539	0.004	0.004	0.000	0.000	0.000	0.000
444	A	466	GLU	-1	-0.868	-0.920	32.856	-0.106	-0.106	0.000	0.000	0.000	0.000
445	A	467	GLU	-1	-0.906	-0.941	31.868	-0.116	-0.116	0.000	0.000	0.000	0.000
446	A	468	PHE	0	0.006	0.013	27.448	0.009	0.009	0.000	0.000	0.000	0.000
447	A	469	THR	0	-0.053	-0.037	31.752	0.001	0.001	0.000	0.000	0.000	0.000
448	A	470	VAL	0	-0.025	0.005	34.707	0.008	0.008	0.000	0.000	0.000	0.000
449	A	471	THR	0	0.048	0.027	38.226	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	472	LYS	1	0.925	0.963	41.393	0.070	0.070	0.000	0.000	0.000	0.000
451	A	473	TRP	0	0.013	0.009	43.583	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	474	ILE	0	-0.038	-0.027	45.931	0.003	0.003	0.000	0.000	0.000	0.000
453	A	475	SER	0	0.007	0.007	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	476	ILE	0	-0.053	-0.021	52.555	0.001	0.001	0.000	0.000	0.000	0.000
455	A	477	GLN	0	0.037	-0.005	55.180	0.000	0.000	0.000	0.000	0.000	0.000
456	A	478	LYS	1	0.964	1.003	57.366	0.055	0.055	0.000	0.000	0.000	0.000

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