FMO DATABASE

FMODB ID: MN33Z

Calculation Name: 5EFS-A-Xray372

Preferred Name: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFS

Chain ID: A

ChEMBL ID: CHEMBL2046259

UniProt ID: Q8N5Z0

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7418528.390259
FMO2-HF: Nuclear repulsion	7251784.824211
FMO2-HF: Total energy	-166743.566048
FMO2-MP2: Total energy	-167227.342003

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.
-9.719	-2.721	2.428	-3.505	-5.92	-0.02

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 : 0.045 / q_NPA : 0.022

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	TYR	0	0.014	-0.031	3.044	-1.851	1.175	0.400	-1.326	-2.099	-0.004
4	A	4	ALA	0	0.015	0.014	5.045	-0.103	0.011	-0.001	-0.005	-0.108	0.000
5	A	5	ARG	1	0.827	0.932	6.473	-2.249	-2.249	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.052	-0.034	4.777	-0.491	-0.344	-0.001	-0.015	-0.131	0.000
7	A	7	ILE	0	-0.029	-0.008	8.655	-0.224	-0.224	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.038	0.031	11.596	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.045	0.007	15.190	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.019	0.006	17.362	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.008	-0.005	14.539	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.021	0.000	13.773	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.016	0.004	15.196	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.897	0.972	18.014	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.023	0.008	18.449	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.013	-0.012	19.588	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.059	0.024	21.842	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.073	-0.023	25.224	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.034	0.014	27.427	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.933	0.943	21.845	0.196	0.196	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	0.020	25.983	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.052	0.022	28.329	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.077	-0.038	31.556	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.910	-0.930	27.346	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.002	0.001	30.434	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.016	-0.023	32.856	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.024	-0.004	32.806	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.951	0.963	31.471	0.184	0.184	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.035	0.018	34.479	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.012	-0.011	36.555	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LYS	1	1.013	0.998	39.619	0.102	0.102	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.059	-0.027	40.606	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.018	0.025	37.827	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.015	41.866	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.000	-0.004	38.190	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.023	-0.014	40.287	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.030	0.010	36.227	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.013	0.007	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.039	0.015	35.139	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.050	-0.016	33.653	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.033	0.028	37.332	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.075	0.026	40.367	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.066	0.026	40.570	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.069	-0.050	42.587	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.026	-0.017	45.602	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.002	0.021	39.689	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.031	0.017	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.001	0.000	43.187	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.905	0.940	45.346	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.025	0.013	45.583	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.011	-0.010	42.867	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.011	0.009	44.813	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.002	-0.003	40.312	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.017	0.011	43.400	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.016	-0.007	39.996	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.933	-0.952	42.286	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.055	-0.045	41.328	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.067	0.031	40.981	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.910	0.969	41.580	0.066	0.066	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.023	-0.021	42.112	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.002	0.012	37.806	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.022	-0.018	41.892	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.069	-0.029	37.137	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.088	0.030	42.570	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.840	-0.928	43.856	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.838	-0.916	42.356	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.024	-0.005	37.197	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.005	0.020	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.821	0.900	40.393	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.798	0.873	31.386	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.001	-0.012	35.897	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.050	-0.026	36.390	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.012	0.006	35.331	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.009	0.005	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.059	-0.034	29.803	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.007	-0.017	25.172	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.003	-0.010	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.003	0.002	19.993	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.046	0.021	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.066	-0.024	24.742	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.041	0.013	25.316	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.752	-0.847	25.955	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.011	25.845	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.002	0.001	20.315	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.054	-0.039	22.433	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.043	0.021	24.280	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	-0.002	22.288	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.946	15.446	0.482	0.482	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.000	-0.004	20.772	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.017	0.031	23.384	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.023	-0.035	18.135	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.039	-0.022	18.738	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.843	0.918	20.390	0.125	0.125	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.074	-0.039	22.123	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.025	-0.031	17.500	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.033	0.000	17.690	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.008	0.002	13.454	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.034	0.013	11.045	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.016	0.015	8.343	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.042	-0.009	10.985	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.008	-0.012	14.032	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.062	-0.028	6.892	0.103	0.103	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.056	0.020	8.509	0.182	0.182	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	-0.008	8.695	-0.284	-0.284	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.000	-0.006	7.122	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.072	-0.056	2.488	-4.077	-2.039	2.023	-1.840	-2.221	-0.015
107	A	107	GLY	0	0.070	0.045	4.874	-0.368	-0.254	-0.001	-0.004	-0.108	0.000
108	A	108	GLN	0	-0.099	-0.033	6.180	0.477	0.477	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.020	0.024	9.962	0.097	0.097	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.837	-0.926	12.018	-0.453	-0.453	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.016	-0.005	13.901	0.037	0.037	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.044	-0.014	16.852	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.000	0.010	18.801	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.038	-0.039	20.098	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.008	-0.003	23.111	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.027	-0.017	26.191	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.045	0.022	22.232	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.046	0.036	21.706	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.043	0.027	22.638	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.003	19.378	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.017	0.014	17.736	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.050	-0.027	18.560	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.873	0.938	18.561	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.005	0.002	13.256	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.027	0.001	15.019	0.057	0.057	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.804	-0.881	17.225	0.116	0.116	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.107	-0.029	11.049	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.026	-0.009	11.343	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.038	-0.011	13.850	0.070	0.070	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.025	-0.015	15.940	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.024	0.003	19.039	0.025	0.025	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.008	0.008	21.806	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.789	-0.856	16.331	0.620	0.620	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.047	-0.022	17.382	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.011	-0.004	16.371	0.095	0.095	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.001	0.010	15.613	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.009	0.000	18.335	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.827	-0.881	20.870	0.247	0.247	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.873	-0.918	23.925	0.194	0.194	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.023	-0.017	27.372	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.032	0.007	25.241	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.035	-0.039	25.474	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.079	0.035	27.305	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.021	-0.014	28.186	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.020	-0.025	22.161	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.019	0.019	24.428	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.010	-0.013	26.537	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.085	-0.029	23.329	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.024	-0.009	19.738	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.018	0.027	23.478	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.024	-0.015	25.947	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.042	-0.020	20.197	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.016	0.018	22.807	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.052	-0.010	20.303	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.038	-0.019	21.719	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.023	-0.002	21.402	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.045	-0.023	19.730	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.051	0.018	22.078	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.034	-0.022	19.809	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.019	0.009	23.268	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.010	-0.013	24.701	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.736	-0.831	26.766	0.174	0.174	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.870	-0.930	28.944	0.138	0.138	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.061	-0.040	26.947	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.014	-0.012	24.666	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.021	0.001	19.412	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.015	0.019	23.014	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.014	-0.013	19.492	0.030	0.030	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.801	-0.894	20.621	0.347	0.347	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.013	0.012	23.083	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.015	0.004	15.771	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.756	0.838	18.394	-0.346	-0.346	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.931	-0.958	19.453	0.384	0.384	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.032	0.031	19.646	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.037	-0.033	14.645	0.042	0.042	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.101	-0.042	17.717	0.051	0.051	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.948	0.992	19.776	-0.500	-0.500	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.092	-0.050	15.689	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.949	0.979	15.886	-0.562	-0.562	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.015	0.003	10.745	0.040	0.040	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.854	-0.942	10.787	1.149	1.149	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.797	-0.898	11.911	0.722	0.722	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.006	0.007	8.552	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.781	0.869	4.892	-4.380	-4.380	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.002	0.005	9.761	-0.256	-0.256	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.024	0.000	13.489	0.029	0.029	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.003	-0.004	14.945	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.799	0.897	15.248	-0.651	-0.651	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.017	-0.017	15.795	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.039	0.029	11.255	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.019	0.004	13.902	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.824	0.912	11.716	-0.547	-0.547	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.004	-0.030	10.867	0.185	0.185	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.002	0.017	12.875	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.061	-0.061	14.765	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.032	17.432	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.043	-0.003	19.471	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.039	-0.014	19.543	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.045	-0.050	22.023	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.036	0.020	25.273	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.021	0.030	25.577	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.014	0.019	27.433	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.006	-0.011	28.791	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.011	-0.024	29.291	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.025	0.007	30.791	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.015	-0.007	28.599	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.003	-0.013	25.940	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.021	0.006	19.823	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.001	-0.018	23.875	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.002	-0.012	21.408	0.018	0.018	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.850	-0.929	20.238	0.147	0.147	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.842	0.895	20.102	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.866	0.946	17.329	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.967	0.981	15.657	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.810	-0.891	15.071	0.414	0.414	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.011	-0.010	14.596	0.089	0.089	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.039	-0.046	7.753	0.157	0.157	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.834	-0.916	10.483	0.947	0.947	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.045	-0.019	11.152	0.226	0.226	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.015	0.005	9.658	0.169	0.169	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.791	0.886	5.575	-0.886	-0.784	-0.001	-0.006	-0.095	0.000
222	A	222	LYS	1	0.848	0.942	6.968	-0.189	-0.189	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.008	-0.025	9.387	0.072	0.072	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.814	-0.878	4.378	6.186	6.406	-0.001	-0.037	-0.183	0.000
225	A	225	PHE	0	0.011	0.022	7.190	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.015	-0.003	5.909	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.020	0.012	9.056	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.032	-0.015	11.813	-0.116	-0.116	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.747	-0.876	14.272	0.036	0.036	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.812	-0.891	16.441	0.049	0.049	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.706	-0.855	19.732	0.048	0.048	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.052	-0.026	21.881	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.043	0.004	25.122	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.039	0.049	22.708	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.016	-0.027	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.003	-0.007	28.326	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.001	-0.012	25.015	0.015	0.015	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.025	0.004	30.369	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.020	0.014	28.171	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.826	0.901	31.286	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.001	0.018	29.222	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.902	0.952	25.253	0.048	0.048	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.007	0.010	22.079	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.000	-0.002	19.696	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.005	0.014	17.613	0.029	0.029	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.067	0.018	13.344	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.019	-0.005	12.151	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.043	-0.034	13.301	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.044	-0.013	12.976	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.743	-0.839	7.883	-0.484	-0.484	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.009	-0.016	7.908	-0.261	-0.261	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.743	-0.841	3.538	1.125	1.504	0.004	-0.039	-0.345	0.000
253	A	253	GLY	0	0.010	0.021	3.707	-2.773	-2.353	0.002	-0.156	-0.265	-0.001
254	A	254	ARG	1	0.718	0.843	3.720	-3.646	-3.208	0.004	-0.077	-0.365	0.000
255	A	255	VAL	0	-0.032	-0.013	6.095	0.366	0.366	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.037	-0.020	9.812	-0.190	-0.190	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.731	0.824	11.938	0.109	0.109	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.014	-0.009	15.429	-0.039	-0.039	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.747	-0.832	18.655	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.024	-0.033	21.684	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.080	0.035	25.195	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.061	-0.043	28.331	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.914	0.957	28.596	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.020	0.034	28.862	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.005	0.013	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.070	0.012	32.334	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	0.016	31.820	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.012	0.011	32.478	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.010	0.008	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.837	0.926	28.587	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.054	0.019	26.842	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.026	-0.014	24.217	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.007	-0.004	19.583	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.014	0.033	15.541	0.021	0.021	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.019	-0.004	14.136	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.025	0.015	10.984	0.085	0.085	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.028	0.035	6.032	-0.079	-0.079	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.896	0.947	8.179	0.768	0.768	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.013	-0.011	6.173	0.209	0.209	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.026	0.010	6.507	0.196	0.196	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.005	9.669	0.110	0.110	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.920	-0.949	12.058	-0.382	-0.382	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.834	0.902	11.973	0.255	0.255	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.019	0.014	14.195	0.042	0.042	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.008	-0.005	16.237	0.021	0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.005	16.163	0.021	0.021	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.059	-0.051	18.760	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.004	0.004	20.166	0.012	0.012	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.005	0.000	21.097	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.027	0.000	23.369	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.022	-0.027	24.270	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.011	26.060	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.009	0.025	26.426	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.012	-0.021	25.815	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.028	0.033	25.194	0.013	0.013	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.031	0.022	28.107	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.015	0.000	31.352	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.070	0.032	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.002	-0.024	32.312	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.036	0.024	27.221	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.007	0.003	30.969	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.023	0.006	33.726	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.026	0.015	29.738	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.013	-0.010	30.484	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.004	-0.007	31.688	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.018	0.028	34.410	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.007	-0.005	28.708	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.093	-0.055	29.878	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.923	-0.955	33.600	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.026	-0.019	33.920	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.060	0.039	32.943	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.818	-0.919	26.978	-0.135	-0.135	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.920	-0.964	31.231	-0.084	-0.084	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.033	0.020	34.355	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.020	-0.013	27.892	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.036	-0.021	29.496	0.005	0.005	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.050	0.030	32.586	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.012	-0.009	34.099	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.015	-0.017	30.236	0.007	0.007	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.858	-0.926	33.502	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.940	0.983	35.746	0.036	0.036	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.020	-0.006	34.894	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.034	-0.021	31.568	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.860	-0.921	35.732	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.039	-0.004	39.360	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.013	-0.018	36.137	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.033	-0.018	37.408	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.056	0.032	38.841	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.092	-0.053	40.416	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.792	0.896	36.878	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.834	-0.924	40.335	0.033	0.033	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.015	0.010	43.134	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.015	-0.016	40.929	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.010	-0.010	39.620	0.004	0.004	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.038	0.041	43.826	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.019	-0.009	47.269	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.020	-0.024	44.728	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.887	-0.949	46.027	0.047	0.047	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.767	0.902	48.253	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	340	TRP	0	-0.059	-0.050	50.468	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.005	-0.007	45.777	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	0.035	0.005	48.249	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.045	-0.021	48.606	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.057	-0.028	49.316	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.015	-0.018	44.192	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.868	-0.918	41.120	0.083	0.083	0.000	0.000	0.000	0.000
347	A	347	TRP	0	-0.013	-0.014	39.048	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.032	0.029	34.490	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.005	-0.002	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.010	-0.002	33.735	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.033	0.018	30.133	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.034	-0.033	29.026	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.027	0.001	31.111	0.007	0.007	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.043	-0.022	31.812	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.047	-0.033	31.884	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.070	0.041	35.314	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.001	0.013	34.215	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.006	-0.002	36.942	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.962	0.992	38.903	-0.104	-0.104	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.027	0.009	41.037	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.798	0.892	44.513	-0.073	-0.073	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.003	-0.004	46.570	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.028	0.021	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.012	-0.010	44.366	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.762	-0.895	42.605	0.092	0.092	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.010	-0.001	42.281	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.893	0.931	41.603	-0.089	-0.089	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.830	-0.901	44.599	0.055	0.055	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.020	-0.012	47.688	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.036	-0.021	44.855	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.924	-0.978	43.591	0.065	0.065	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.909	-0.948	47.988	0.047	0.047	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.718	0.855	51.234	-0.056	-0.056	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.058	0.043	49.321	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.027	-0.025	51.278	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.898	0.959	53.856	-0.042	-0.042	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.028	0.014	53.644	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.003	0.019	53.378	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.049	-0.025	48.511	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.005	0.003	44.739	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.037	-0.009	42.599	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.006	0.005	36.490	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.044	0.022	39.628	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.026	0.002	36.468	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	ASN	0	-0.017	-0.027	35.232	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.011	-0.002	34.657	0.007	0.007	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.075	-0.045	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.036	0.020	30.163	0.010	0.010	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.016	-0.016	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.846	-0.909	29.950	0.134	0.134	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.028	-0.016	33.464	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.069	-0.055	35.552	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	393	ALA	0	-0.031	0.012	36.596	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.049	-0.018	38.561	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.032	0.004	36.958	0.005	0.005	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.000	0.013	39.000	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.005	-0.010	36.152	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.024	0.015	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.884	0.961	33.533	-0.070	-0.070	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.015	0.007	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	SER	0	-0.022	-0.026	38.381	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.049	0.030	35.856	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	SER	0	-0.025	-0.017	37.750	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	SER	0	-0.024	-0.029	39.581	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.002	0.025	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	406	SER	0	0.040	0.002	45.816	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	PRO	0	0.094	0.022	48.380	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.848	-0.904	49.565	0.020	0.020	0.000	0.000	0.000	0.000
409	A	409	GLN	0	-0.003	0.002	48.912	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	MET	0	-0.041	0.000	43.660	0.003	0.003	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.767	-0.843	48.500	0.032	0.032	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.020	0.006	51.611	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.003	-0.001	48.185	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.018	-0.021	43.653	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.038	-0.010	49.769	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.001	-0.004	52.231	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.017	-0.011	46.069	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.060	0.015	50.557	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	GLN	0	-0.112	-0.059	52.147	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.059	0.029	51.587	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.009	0.030	47.906	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	LYS	1	0.849	0.923	51.862	-0.043	-0.043	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.936	-0.944	55.250	0.040	0.040	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.094	-0.073	52.277	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.041	-0.010	52.024	0.001	0.001	0.000	0.000	0.000	0.000

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