FMO DATABASE

FMODB ID: ZVR1N

Calculation Name: 2JJF-A-Xray372

Preferred Name: Probable L-lysine-epsilon aminotransferase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2JJF

Chain ID: A

ChEMBL ID: CHEMBL2259247

UniProt ID: P9WQ77

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	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	435
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7687600.570105
FMO2-HF: Nuclear repulsion	7520170.468665
FMO2-HF: Total energy	-167430.101439
FMO2-MP2: Total energy	-167917.783994

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:15:THR)

Summations of interaction energy for fragment #1(A:15:THR)

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.
-10.436	-3.519	1.387	-3.259	-5.044	0.009

Interaction energy analysis for fragmet #1(A:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	17	PRO	0	0.050	0.013	3.873	0.178	2.803	-0.007	-1.345	-1.272	0.005
4	A	18	ASP	-1	-0.819	-0.892	5.947	1.198	1.198	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.854	0.918	2.714	-9.075	-7.335	0.603	-0.854	-1.489	0.001
6	A	20	VAL	0	-0.030	-0.001	3.205	-2.488	-1.439	0.063	-0.371	-0.741	-0.002
7	A	21	HIS	0	0.035	0.000	4.085	-0.241	-0.131	-0.001	-0.006	-0.103	0.000
8	A	22	GLU	-1	-0.790	-0.853	5.803	3.298	3.298	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.036	-0.035	2.466	-0.885	0.448	0.730	-0.682	-1.382	0.005
10	A	24	LEU	0	0.012	0.003	5.035	0.165	0.225	-0.001	-0.001	-0.057	0.000
11	A	25	GLY	0	0.054	0.027	7.535	0.207	0.207	0.000	0.000	0.000	0.000
12	A	26	ARG	1	0.768	0.874	6.907	-1.883	-1.883	0.000	0.000	0.000	0.000
13	A	27	SER	0	-0.089	-0.053	10.495	0.059	0.059	0.000	0.000	0.000	0.000
14	A	28	MET	0	-0.047	-0.001	10.826	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	29	LEU	0	-0.015	-0.001	12.972	0.040	0.040	0.000	0.000	0.000	0.000
16	A	30	VAL	0	-0.013	-0.016	10.473	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.911	-0.959	13.430	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.021	0.000	14.850	0.009	0.009	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.036	-0.025	15.754	0.031	0.031	0.000	0.000	0.000	0.000
20	A	34	ASP	-1	-0.816	-0.908	13.814	-0.248	-0.248	0.000	0.000	0.000	0.000
21	A	35	ILE	0	-0.068	-0.009	12.545	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.003	0.000	6.613	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.002	0.001	9.920	0.032	0.032	0.000	0.000	0.000	0.000
24	A	38	ASP	-1	-0.757	-0.862	10.371	-1.084	-1.084	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.013	-0.003	10.092	0.142	0.142	0.000	0.000	0.000	0.000
26	A	40	THR	0	-0.024	0.007	12.663	0.076	0.076	0.000	0.000	0.000	0.000
27	A	41	ARG	1	0.830	0.877	12.406	0.881	0.881	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.006	-0.005	15.229	0.080	0.080	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.003	-0.006	17.793	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.028	0.028	21.247	0.024	0.024	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.017	-0.043	22.926	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	46	TYR	0	-0.027	-0.001	21.779	0.018	0.018	0.000	0.000	0.000	0.000
33	A	47	LEU	0	0.041	0.024	16.858	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.030	-0.022	14.935	0.056	0.056	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.734	-0.840	12.386	-0.575	-0.575	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.037	-0.030	9.109	0.052	0.052	0.000	0.000	0.000	0.000
37	A	51	ILE	0	-0.045	-0.009	9.208	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	52	THR	0	-0.044	-0.056	11.628	0.083	0.083	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.014	0.006	14.767	0.032	0.032	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.863	0.941	16.567	0.204	0.204	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.898	0.942	17.786	0.355	0.355	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.006	-0.002	17.229	0.042	0.042	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.017	0.006	21.153	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.800	-0.910	21.952	-0.315	-0.315	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.037	-0.011	23.722	0.017	0.017	0.000	0.000	0.000	0.000
46	A	60	PHE	0	0.035	0.007	18.814	0.014	0.014	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.002	-0.024	22.549	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.015	-0.009	16.842	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	63	VAL	0	0.006	0.017	20.821	0.009	0.009	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.008	0.009	23.833	0.016	0.016	0.000	0.000	0.000	0.000
51	A	65	SER	0	-0.067	-0.049	22.238	0.008	0.008	0.000	0.000	0.000	0.000
52	A	66	SER	0	0.001	-0.001	22.074	0.006	0.006	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.040	0.011	24.080	0.016	0.016	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.016	0.001	25.715	0.015	0.015	0.000	0.000	0.000	0.000
55	A	69	GLY	0	0.021	0.025	23.448	0.007	0.007	0.000	0.000	0.000	0.000
56	A	70	MET	0	-0.017	-0.003	15.716	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	71	ASN	0	-0.076	-0.044	16.877	0.035	0.035	0.000	0.000	0.000	0.000
58	A	72	PRO	0	0.067	0.041	21.119	0.017	0.017	0.000	0.000	0.000	0.000
59	A	73	PRO	0	0.102	0.021	25.003	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.003	0.012	26.929	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.035	-0.005	24.134	0.005	0.005	0.000	0.000	0.000	0.000
62	A	76	VAL	0	-0.033	-0.011	21.582	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.855	-0.939	23.983	-0.305	-0.305	0.000	0.000	0.000	0.000
64	A	78	ASP	-1	-0.814	-0.873	27.135	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.840	0.888	25.005	0.282	0.282	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.929	-0.941	28.234	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.012	-0.015	24.075	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	82	HIS	0	-0.062	-0.034	22.988	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	83	ALA	0	0.005	0.015	23.933	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.760	-0.857	25.888	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.029	-0.017	20.863	0.000	0.000	0.000	0.000	0.000	0.000
72	A	86	MET	0	0.010	0.011	18.380	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	87	GLN	0	-0.048	-0.038	22.299	0.002	0.002	0.000	0.000	0.000	0.000
74	A	88	ALA	0	-0.049	-0.014	23.993	0.013	0.013	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.012	-0.003	18.590	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.061	-0.020	18.903	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	91	ASN	0	-0.078	-0.031	20.517	0.036	0.036	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.825	0.892	21.199	0.235	0.235	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.022	0.008	23.609	0.015	0.015	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.002	-0.017	27.462	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	95	ASN	0	-0.014	-0.020	27.382	0.009	0.009	0.000	0.000	0.000	0.000
82	A	96	SER	0	-0.013	-0.031	31.280	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.860	-0.890	33.301	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	98	VAL	0	-0.049	-0.011	31.783	0.006	0.006	0.000	0.000	0.000	0.000
85	A	99	TYR	0	-0.023	-0.015	32.483	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	100	SER	0	0.031	0.007	31.230	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.041	0.008	33.799	0.000	0.000	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.001	0.006	29.544	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	103	MET	0	0.011	0.016	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	104	ALA	0	-0.015	-0.008	32.410	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.884	0.913	32.922	0.173	0.173	0.000	0.000	0.000	0.000
92	A	106	PHE	0	0.010	0.005	30.995	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.003	0.004	33.194	0.002	0.002	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.900	-0.927	36.078	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	109	THR	0	0.013	-0.002	33.791	0.003	0.003	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.019	-0.006	32.694	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.002	-0.017	36.141	0.004	0.004	0.000	0.000	0.000	0.000
98	A	112	ARG	1	0.770	0.875	38.129	0.142	0.142	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.035	-0.009	36.049	0.003	0.003	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.045	-0.035	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.025	0.032	38.223	0.002	0.002	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.812	-0.883	40.866	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	117	PRO	0	-0.018	-0.010	44.063	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.011	0.012	47.193	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.080	-0.038	42.303	0.002	0.002	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.040	0.019	42.856	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	121	HIS	1	0.765	0.870	42.349	0.079	0.079	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.036	0.015	37.214	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.022	-0.013	33.430	0.003	0.003	0.000	0.000	0.000	0.000
110	A	124	PHE	0	0.003	0.004	30.863	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.025	-0.016	28.583	0.007	0.007	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.784	-0.867	22.557	-0.271	-0.271	0.000	0.000	0.000	0.000
113	A	127	GLY	0	0.041	0.010	24.833	0.008	0.008	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.030	-0.006	25.641	0.014	0.014	0.000	0.000	0.000	0.000
115	A	129	ALA	0	0.003	0.006	27.716	0.011	0.011	0.000	0.000	0.000	0.000
116	A	130	LEU	0	0.055	0.020	27.447	0.012	0.012	0.000	0.000	0.000	0.000
117	A	131	ALA	0	-0.023	0.020	30.409	0.009	0.009	0.000	0.000	0.000	0.000
118	A	132	VAL	0	0.060	0.026	32.342	0.009	0.009	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.781	-0.868	32.673	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	134	ASN	0	-0.032	-0.026	32.933	0.015	0.015	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.051	0.035	36.231	0.005	0.005	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.025	-0.012	36.985	0.005	0.005	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.862	0.927	35.858	0.097	0.097	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.004	0.000	40.322	0.005	0.005	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.039	0.021	42.313	0.004	0.004	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.016	-0.009	40.167	0.003	0.003	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.783	-0.852	44.276	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	142	TRP	0	-0.015	-0.011	46.110	0.003	0.003	0.000	0.000	0.000	0.000
129	A	143	LYS	1	0.855	0.938	47.994	0.051	0.051	0.000	0.000	0.000	0.000
130	A	144	SER	0	-0.038	-0.017	49.056	0.003	0.003	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.773	0.832	46.805	0.058	0.058	0.000	0.000	0.000	0.000
132	A	146	HIS	0	0.022	0.015	52.061	0.002	0.002	0.000	0.000	0.000	0.000
133	A	147	ASN	0	0.001	-0.022	52.933	0.002	0.002	0.000	0.000	0.000	0.000
134	A	148	GLN	0	-0.010	-0.003	54.550	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.059	-0.027	56.351	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	HIS	0	-0.068	-0.036	57.311	0.001	0.001	0.000	0.000	0.000	0.000
137	A	151	GLY	0	-0.054	-0.020	60.161	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.064	-0.017	56.705	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.854	-0.938	55.734	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	154	PRO	0	0.020	0.014	52.959	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	155	ALA	0	-0.059	-0.015	51.201	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.061	-0.012	50.599	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	GLY	0	0.024	0.004	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.085	-0.054	45.689	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	159	GLN	0	-0.009	-0.019	44.688	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.022	0.002	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.034	0.038	44.016	0.001	0.001	0.000	0.000	0.000	0.000
148	A	162	HIS	0	0.016	0.021	39.898	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	163	LEU	0	0.034	0.026	41.171	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.820	0.899	40.506	0.048	0.048	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.013	-0.004	37.762	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	166	ALA	0	-0.002	0.019	36.792	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	PHE	0	-0.075	-0.066	27.486	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	HIS	0	0.041	0.000	32.807	0.003	0.003	0.000	0.000	0.000	0.000
155	A	169	GLY	0	-0.010	-0.016	28.873	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.943	0.972	25.297	0.158	0.158	0.000	0.000	0.000	0.000
157	A	171	SER	0	-0.018	-0.020	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.036	0.011	29.935	0.004	0.004	0.000	0.000	0.000	0.000
159	A	173	TYR	0	0.036	0.019	33.287	0.005	0.005	0.000	0.000	0.000	0.000
160	A	174	THR	0	0.029	0.007	31.437	0.001	0.001	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.057	-0.019	30.123	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.016	-0.011	33.301	0.008	0.008	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.031	0.006	35.935	0.003	0.003	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.020	-0.035	31.189	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.092	-0.058	34.564	0.009	0.009	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.049	0.039	31.867	0.004	0.004	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.927	0.946	29.639	0.102	0.102	0.000	0.000	0.000	0.000
168	A	182	PRO	0	0.068	0.032	32.390	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	183	THR	0	-0.009	-0.015	27.630	0.002	0.002	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.071	-0.019	28.167	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	185	THR	0	0.034	0.020	29.613	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	ALA	0	0.003	0.012	32.391	0.007	0.007	0.000	0.000	0.000	0.000
173	A	187	ARG	1	0.931	0.958	31.929	0.016	0.016	0.000	0.000	0.000	0.000
174	A	188	PHE	0	0.030	0.030	27.708	0.004	0.004	0.000	0.000	0.000	0.000
175	A	189	PRO	0	-0.013	0.001	33.744	0.001	0.001	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.840	0.901	35.428	0.051	0.051	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.020	0.012	38.065	0.005	0.005	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.851	-0.900	41.399	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	193	TRP	0	0.014	-0.001	38.672	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	PRO	0	0.023	0.023	44.388	0.000	0.000	0.000	0.000	0.000	0.000
181	A	195	ARG	1	0.861	0.924	38.882	0.062	0.062	0.000	0.000	0.000	0.000
182	A	196	ILE	0	0.030	0.018	44.842	0.004	0.004	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.824	-0.910	45.129	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.025	0.020	42.985	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	199	PRO	0	-0.026	0.002	45.023	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	TYR	0	-0.023	-0.016	42.927	0.000	0.000	0.000	0.000	0.000	0.000
187	A	201	MET	0	0.002	-0.010	45.187	0.004	0.004	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.867	0.932	44.839	0.058	0.058	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.009	0.004	45.599	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	GLY	0	-0.008	-0.010	48.569	0.002	0.002	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.043	-0.007	50.559	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	ASP	-1	-0.824	-0.921	53.162	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	207	GLU	-1	-0.842	-0.916	54.423	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	208	PRO	0	-0.031	-0.017	56.529	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	ALA	0	0.005	0.013	55.095	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	MET	0	-0.008	0.001	48.858	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	ALA	0	0.027	0.017	53.301	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.023	-0.013	55.849	0.001	0.001	0.000	0.000	0.000	0.000
199	A	213	LEU	0	-0.038	-0.014	48.872	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.797	-0.892	50.403	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	215	ALA	0	0.005	0.013	52.401	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	GLU	-1	-0.778	-0.867	52.736	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	217	ALA	0	-0.009	0.001	49.298	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.029	-0.001	51.222	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.836	0.924	53.379	0.040	0.040	0.000	0.000	0.000	0.000
206	A	220	GLN	0	-0.125	-0.098	49.826	0.000	0.000	0.000	0.000	0.000	0.000
207	A	221	ALA	0	-0.001	-0.004	50.517	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.781	0.855	51.650	0.040	0.040	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.013	0.010	54.863	0.001	0.001	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.020	0.007	50.427	0.001	0.001	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.045	0.003	50.155	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.855	-0.924	53.951	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	227	THR	0	-0.109	-0.068	54.664	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	ARG	1	0.729	0.844	48.005	0.042	0.042	0.000	0.000	0.000	0.000
215	A	229	PRO	0	0.051	0.033	53.291	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	230	HIS	0	0.014	-0.007	54.386	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.702	-0.824	49.888	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	232	ILE	0	-0.070	-0.023	47.660	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.020	0.015	45.860	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	CYS	0	-0.068	-0.030	43.543	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	235	PHE	0	0.038	0.018	44.711	0.002	0.002	0.000	0.000	0.000	0.000
222	A	236	VAL	0	-0.042	-0.012	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.033	0.006	39.885	0.003	0.003	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.836	-0.913	34.283	-0.124	-0.124	0.000	0.000	0.000	0.000
225	A	239	PRO	0	-0.019	0.000	37.495	0.005	0.005	0.000	0.000	0.000	0.000
226	A	240	ILE	0	-0.006	-0.014	37.257	0.003	0.003	0.000	0.000	0.000	0.000
227	A	241	GLN	0	-0.017	-0.009	36.413	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	242	GLY	0	0.036	0.029	32.853	0.001	0.001	0.000	0.000	0.000	0.000
229	A	243	GLU	-1	-0.796	-0.881	28.558	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	244	GLY	0	0.043	0.016	31.842	0.005	0.005	0.000	0.000	0.000	0.000
231	A	245	GLY	0	-0.051	-0.028	34.602	0.008	0.008	0.000	0.000	0.000	0.000
232	A	246	ASP	-1	-0.752	-0.854	33.825	-0.134	-0.134	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.794	0.895	36.431	0.091	0.091	0.000	0.000	0.000	0.000
234	A	248	HIS	0	0.067	0.032	38.705	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	249	PHE	0	0.009	0.000	41.289	0.005	0.005	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.825	0.867	45.364	0.056	0.056	0.000	0.000	0.000	0.000
237	A	251	PRO	0	-0.011	-0.011	48.351	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	GLU	-1	-0.863	-0.936	49.398	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	253	PHE	0	0.018	0.015	45.319	0.002	0.002	0.000	0.000	0.000	0.000
240	A	254	PHE	0	0.008	-0.014	42.602	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	ALA	0	0.029	0.022	48.439	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.059	0.035	51.758	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	MET	0	-0.048	-0.023	47.725	0.003	0.003	0.000	0.000	0.000	0.000
244	A	258	ARG	1	0.800	0.882	48.432	0.068	0.068	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.934	-0.966	50.969	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	260	LEU	0	-0.009	-0.004	52.350	0.002	0.002	0.000	0.000	0.000	0.000
247	A	261	CYS	0	-0.074	-0.050	49.434	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	ASP	-1	-0.748	-0.856	51.839	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.855	-0.890	54.312	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	264	PHE	0	-0.043	-0.023	54.140	0.003	0.003	0.000	0.000	0.000	0.000
251	A	265	ASP	-1	-0.851	-0.902	53.890	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.001	0.003	49.088	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.015	0.005	45.322	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	LEU	0	-0.001	0.002	44.129	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	ILE	0	-0.003	-0.015	39.232	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	270	PHE	0	0.039	0.014	39.710	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	ASP	-1	-0.849	-0.916	33.603	-0.143	-0.143	0.000	0.000	0.000	0.000
258	A	272	GLU	-1	-0.683	-0.835	35.137	-0.124	-0.124	0.000	0.000	0.000	0.000
259	A	273	VAL	0	-0.075	-0.022	28.790	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	274	GLN	0	-0.045	-0.043	29.496	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	275	THR	0	0.023	-0.027	31.180	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	276	GLY	0	0.041	0.033	33.740	0.004	0.004	0.000	0.000	0.000	0.000
263	A	277	CYS	0	-0.032	-0.021	31.513	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	278	GLY	0	0.053	0.022	32.594	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.068	-0.022	30.468	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	THR	0	0.013	-0.011	33.805	0.005	0.005	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.015	-0.003	37.163	0.008	0.008	0.000	0.000	0.000	0.000
268	A	282	THR	0	-0.013	-0.012	38.702	0.004	0.004	0.000	0.000	0.000	0.000
269	A	283	ALA	0	0.015	0.018	37.349	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	284	TRP	0	-0.038	-0.036	33.992	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	285	ALA	0	0.027	0.016	38.666	0.004	0.004	0.000	0.000	0.000	0.000
272	A	286	TYR	0	-0.038	-0.057	40.267	0.003	0.003	0.000	0.000	0.000	0.000
273	A	287	GLN	0	0.023	0.010	41.641	0.001	0.001	0.000	0.000	0.000	0.000
274	A	288	GLN	0	-0.061	-0.035	41.072	0.007	0.007	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.074	-0.054	43.066	0.002	0.002	0.000	0.000	0.000	0.000
276	A	290	ASP	-1	-0.915	-0.946	46.923	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	291	VAL	0	0.011	0.021	47.176	0.003	0.003	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.029	0.013	46.549	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	293	PRO	0	-0.002	0.013	42.990	0.004	0.004	0.000	0.000	0.000	0.000
280	A	294	ASP	-1	-0.710	-0.849	45.355	-0.069	-0.069	0.000	0.000	0.000	0.000
281	A	295	ILE	0	-0.038	-0.025	39.489	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	VAL	0	0.018	0.020	37.228	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	ALA	0	0.006	0.008	34.195	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	298	PHE	0	0.026	0.007	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	299	GLY	0	0.062	-0.015	28.505	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	LYS	1	0.849	0.926	25.097	0.213	0.213	0.000	0.000	0.000	0.000
287	A	301	LYS	1	0.910	0.973	25.489	0.192	0.192	0.000	0.000	0.000	0.000
288	A	302	THR	0	-0.014	-0.012	27.616	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	303	GLN	0	-0.051	-0.008	22.404	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	304	VAL	0	0.010	0.030	24.865	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	305	CYS	0	-0.076	-0.012	26.243	0.003	0.003	0.000	0.000	0.000	0.000
292	A	306	GLY	0	0.047	0.006	28.894	0.003	0.003	0.000	0.000	0.000	0.000
293	A	307	VAL	0	-0.013	-0.003	32.554	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	MET	0	-0.012	0.009	36.228	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.005	-0.004	39.401	0.002	0.002	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.033	0.011	42.637	0.000	0.000	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.727	0.839	46.426	0.067	0.067	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.752	0.844	49.450	0.056	0.056	0.000	0.000	0.000	0.000
299	A	313	VAL	0	-0.032	-0.009	44.987	0.002	0.002	0.000	0.000	0.000	0.000
300	A	314	ASP	-1	-0.840	-0.917	48.307	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	315	GLU	-1	-0.852	-0.883	50.593	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	316	VAL	0	-0.033	0.008	50.265	0.003	0.003	0.000	0.000	0.000	0.000
303	A	317	ALA	0	0.010	-0.002	50.476	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.865	-0.922	50.105	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	319	ASN	0	0.060	0.021	45.887	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	320	VAL	0	-0.022	-0.024	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	321	PHE	0	-0.031	-0.018	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	322	ALA	0	-0.013	0.001	43.355	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	VAL	0	-0.017	0.004	45.568	0.002	0.002	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.016	-0.008	42.581	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	325	SER	0	-0.027	-0.024	39.407	0.003	0.003	0.000	0.000	0.000	0.000
312	A	326	ARG	1	0.827	0.933	39.888	0.063	0.063	0.000	0.000	0.000	0.000
313	A	327	LEU	0	-0.026	-0.010	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	328	ALA	0	0.015	0.002	34.756	0.001	0.001	0.000	0.000	0.000	0.000
315	A	329	SER	0	-0.002	-0.016	29.120	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	330	THR	0	0.009	0.004	27.155	0.000	0.000	0.000	0.000	0.000	0.000
317	A	331	TRP	0	0.044	0.015	22.344	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	332	GLY	0	0.007	0.029	28.112	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.018	0.008	27.447	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ASN	0	0.002	-0.029	20.707	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	LEU	0	0.053	0.027	25.097	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	336	THR	0	0.059	0.019	19.741	0.010	0.010	0.000	0.000	0.000	0.000
323	A	337	ASP	-1	-0.829	-0.904	21.542	-0.377	-0.377	0.000	0.000	0.000	0.000
324	A	338	MET	0	-0.054	-0.008	24.128	0.009	0.009	0.000	0.000	0.000	0.000
325	A	339	VAL	0	0.006	0.008	25.727	0.009	0.009	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.807	0.881	21.088	0.393	0.393	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.003	0.003	25.407	0.005	0.005	0.000	0.000	0.000	0.000
328	A	342	ARG	1	0.800	0.872	28.004	0.215	0.215	0.000	0.000	0.000	0.000
329	A	343	ARG	1	0.810	0.897	27.666	0.227	0.227	0.000	0.000	0.000	0.000
330	A	344	ILE	0	0.005	-0.005	24.827	0.004	0.004	0.000	0.000	0.000	0.000
331	A	345	LEU	0	-0.022	-0.006	29.275	0.009	0.009	0.000	0.000	0.000	0.000
332	A	346	GLU	-1	-0.749	-0.861	32.806	-0.181	-0.181	0.000	0.000	0.000	0.000
333	A	347	VAL	0	-0.023	0.001	29.855	0.007	0.007	0.000	0.000	0.000	0.000
334	A	348	ILE	0	-0.042	-0.029	31.178	0.007	0.007	0.000	0.000	0.000	0.000
335	A	349	GLU	-1	-0.877	-0.929	34.409	-0.131	-0.131	0.000	0.000	0.000	0.000
336	A	350	ALA	0	-0.040	-0.021	35.884	0.007	0.007	0.000	0.000	0.000	0.000
337	A	351	GLU	-1	-0.948	-0.983	32.736	-0.196	-0.196	0.000	0.000	0.000	0.000
338	A	352	GLY	0	0.000	0.010	36.802	0.003	0.003	0.000	0.000	0.000	0.000
339	A	353	LEU	0	-0.041	-0.036	31.967	0.004	0.004	0.000	0.000	0.000	0.000
340	A	354	PHE	0	0.019	0.018	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	355	GLU	-1	-0.813	-0.919	38.126	-0.107	-0.107	0.000	0.000	0.000	0.000
342	A	356	ARG	1	0.800	0.893	33.914	0.173	0.173	0.000	0.000	0.000	0.000
343	A	357	ALA	0	0.057	0.024	34.991	0.000	0.000	0.000	0.000	0.000	0.000
344	A	358	VAL	0	0.008	0.016	36.622	0.004	0.004	0.000	0.000	0.000	0.000
345	A	359	GLN	0	-0.013	0.007	40.266	0.006	0.006	0.000	0.000	0.000	0.000
346	A	360	HIS	0	-0.027	-0.032	35.690	0.001	0.001	0.000	0.000	0.000	0.000
347	A	361	GLY	0	0.024	0.017	37.542	0.000	0.000	0.000	0.000	0.000	0.000
348	A	362	LYS	1	0.867	0.930	38.381	0.103	0.103	0.000	0.000	0.000	0.000
349	A	363	TYR	0	-0.074	-0.058	37.673	0.007	0.007	0.000	0.000	0.000	0.000
350	A	364	LEU	0	0.019	-0.002	34.050	0.002	0.002	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.795	0.860	37.902	0.090	0.090	0.000	0.000	0.000	0.000
352	A	366	ALA	0	0.023	0.014	40.802	0.004	0.004	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.790	0.868	38.441	0.103	0.103	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.022	-0.011	36.202	0.002	0.002	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.799	-0.860	40.152	-0.077	-0.077	0.000	0.000	0.000	0.000
356	A	370	GLU	-1	-0.872	-0.930	42.670	-0.083	-0.083	0.000	0.000	0.000	0.000
357	A	371	LEU	0	-0.024	-0.013	37.129	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	ALA	0	0.001	-0.011	41.741	0.003	0.003	0.000	0.000	0.000	0.000
359	A	373	ALA	0	-0.042	-0.019	44.099	0.004	0.004	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.815	-0.879	43.686	-0.065	-0.065	0.000	0.000	0.000	0.000
361	A	375	PHE	0	-0.038	-0.022	40.780	0.003	0.003	0.000	0.000	0.000	0.000
362	A	376	PRO	0	0.045	0.029	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	ALA	0	-0.043	-0.018	45.747	0.001	0.001	0.000	0.000	0.000	0.000
364	A	378	VAL	0	-0.046	-0.036	39.454	0.001	0.001	0.000	0.000	0.000	0.000
365	A	379	VAL	0	-0.019	-0.004	39.040	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	380	LEU	0	-0.003	-0.001	40.821	0.003	0.003	0.000	0.000	0.000	0.000
367	A	381	ASP	-1	-0.894	-0.964	41.030	-0.083	-0.083	0.000	0.000	0.000	0.000
368	A	382	PRO	0	0.054	0.045	40.473	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	383	ARG	1	0.773	0.859	37.797	0.096	0.096	0.000	0.000	0.000	0.000
370	A	384	GLY	0	0.018	-0.015	38.629	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	385	ARG	1	0.877	0.938	38.269	0.102	0.102	0.000	0.000	0.000	0.000
372	A	386	GLY	0	0.049	0.037	37.623	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	387	LEU	0	0.006	-0.004	32.178	0.002	0.002	0.000	0.000	0.000	0.000
374	A	388	MET	0	-0.070	-0.009	33.353	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	389	CYS	0	-0.016	0.004	34.141	0.013	0.013	0.000	0.000	0.000	0.000
376	A	390	ALA	0	0.001	-0.008	33.977	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	391	PHE	0	0.028	0.023	34.761	0.005	0.005	0.000	0.000	0.000	0.000
378	A	392	SER	0	-0.037	-0.039	36.351	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	393	LEU	0	-0.008	0.013	35.013	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	PRO	0	-0.019	-0.005	38.685	0.000	0.000	0.000	0.000	0.000	0.000
381	A	395	THR	0	-0.040	-0.043	37.971	0.003	0.003	0.000	0.000	0.000	0.000
382	A	396	THR	0	-0.019	-0.040	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	397	ALA	0	-0.016	0.005	33.148	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	ASP	-1	-0.789	-0.873	33.350	-0.058	-0.058	0.000	0.000	0.000	0.000
385	A	399	ARG	1	0.760	0.862	30.799	0.097	0.097	0.000	0.000	0.000	0.000
386	A	400	ASP	-1	-0.827	-0.918	28.971	-0.101	-0.101	0.000	0.000	0.000	0.000
387	A	401	GLU	-1	-0.811	-0.875	28.676	-0.072	-0.072	0.000	0.000	0.000	0.000
388	A	402	LEU	0	0.017	0.015	29.938	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	403	ILE	0	0.010	-0.002	25.517	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	404	ARG	1	0.853	0.920	25.060	0.061	0.061	0.000	0.000	0.000	0.000
391	A	405	GLN	0	-0.010	-0.013	26.081	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	406	LEU	0	0.010	-0.006	27.101	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	407	TRP	0	-0.007	-0.001	17.386	-0.022	-0.022	0.000	0.000	0.000	0.000
394	A	408	GLN	0	0.000	-0.001	23.057	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.754	0.871	24.830	0.092	0.092	0.000	0.000	0.000	0.000
396	A	410	ALA	0	-0.043	-0.010	22.094	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	411	VAL	0	-0.012	-0.009	23.503	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	412	ILE	0	-0.010	0.000	19.496	0.006	0.006	0.000	0.000	0.000	0.000
399	A	413	VAL	0	0.021	0.015	23.711	0.000	0.000	0.000	0.000	0.000	0.000
400	A	414	LEU	0	0.000	-0.002	23.472	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	415	PRO	0	0.027	0.029	26.282	0.013	0.013	0.000	0.000	0.000	0.000
402	A	416	ALA	0	-0.012	0.004	29.107	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	417	GLY	0	0.042	0.026	31.693	0.008	0.008	0.000	0.000	0.000	0.000
404	A	418	ALA	0	-0.055	-0.037	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	419	ASP	-1	-0.704	-0.790	35.189	-0.082	-0.082	0.000	0.000	0.000	0.000
406	A	420	THR	0	0.004	0.000	34.009	0.000	0.000	0.000	0.000	0.000	0.000
407	A	421	VAL	0	0.015	0.011	30.572	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	422	ARG	1	0.750	0.852	28.186	0.166	0.166	0.000	0.000	0.000	0.000
409	A	423	PHE	0	0.003	-0.008	29.745	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	424	ARG	1	0.711	0.809	27.101	0.172	0.172	0.000	0.000	0.000	0.000
411	A	425	PRO	0	0.058	0.044	27.016	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	426	PRO	0	0.014	0.018	26.075	0.004	0.004	0.000	0.000	0.000	0.000
413	A	427	LEU	0	0.000	-0.010	28.187	0.012	0.012	0.000	0.000	0.000	0.000
414	A	428	THR	0	-0.017	-0.011	27.772	0.014	0.014	0.000	0.000	0.000	0.000
415	A	429	VAL	0	-0.020	0.013	29.601	0.003	0.003	0.000	0.000	0.000	0.000
416	A	430	SER	0	-0.024	-0.037	30.872	0.016	0.016	0.000	0.000	0.000	0.000
417	A	431	THR	0	0.046	0.006	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.053	0.034	33.837	0.002	0.002	0.000	0.000	0.000	0.000
419	A	433	GLU	-1	-0.789	-0.834	28.208	-0.217	-0.217	0.000	0.000	0.000	0.000
420	A	434	ILE	0	0.016	0.010	31.094	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.787	-0.863	33.391	-0.114	-0.114	0.000	0.000	0.000	0.000
422	A	436	ALA	0	-0.013	0.000	30.506	0.006	0.006	0.000	0.000	0.000	0.000
423	A	437	ALA	0	0.019	0.006	29.850	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	ILE	0	0.005	0.002	31.145	0.007	0.007	0.000	0.000	0.000	0.000
425	A	439	ALA	0	0.007	0.002	33.920	0.008	0.008	0.000	0.000	0.000	0.000
426	A	440	ALA	0	-0.009	0.006	29.980	0.008	0.008	0.000	0.000	0.000	0.000
427	A	441	VAL	0	0.014	0.000	32.050	0.006	0.006	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.833	0.894	33.998	0.090	0.090	0.000	0.000	0.000	0.000
429	A	443	SER	0	-0.063	-0.027	33.390	0.008	0.008	0.000	0.000	0.000	0.000
430	A	444	ALA	0	-0.020	-0.013	32.272	0.002	0.002	0.000	0.000	0.000	0.000
431	A	445	LEU	0	0.015	0.009	34.282	0.005	0.005	0.000	0.000	0.000	0.000
432	A	446	PRO	0	-0.001	-0.009	37.242	0.004	0.004	0.000	0.000	0.000	0.000
433	A	447	VAL	0	-0.067	-0.024	33.550	0.005	0.005	0.000	0.000	0.000	0.000
434	A	448	VAL	0	-0.047	0.002	34.405	0.004	0.004	0.000	0.000	0.000	0.000
435	A	449	THR	0	-0.034	-0.005	36.179	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:THR)