FMO DATABASE

FMODB ID: 5J74Z

Calculation Name: 2Y4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y4T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13217

Base Structure: X-ray

Registration Date: 2023-09-24

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	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6384150.689015
FMO2-HF: Nuclear repulsion	6212996.24755
FMO2-HF: Total energy	-171154.441466
FMO2-MP2: Total energy	-171652.875499

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:34:MET)

Summations of interaction energy for fragment #1(A:34:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.524	-2.996	9.804	-4.459	-9.873	-0.027

Interaction energy analysis for fragmet #1(A:34:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.002

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	36	ASP	-1	-0.885	-0.929	1.942	-8.604	-6.404	7.483	-3.727	-5.956	-0.033
4	A	37	VAL	0	0.036	0.021	2.130	-1.904	-0.703	2.318	-0.517	-3.003	0.006
5	A	38	GLU	-1	-0.906	-0.949	4.080	-1.893	-1.328	0.001	-0.117	-0.449	0.000
6	A	39	LYS	1	0.941	0.967	5.954	1.124	1.124	0.000	0.000	0.000	0.000
7	A	40	HIS	0	-0.036	-0.029	5.722	0.215	0.215	0.000	0.000	0.000	0.000
8	A	41	LEU	0	0.063	0.031	6.849	0.070	0.070	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.891	-0.951	10.001	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	43	LEU	0	-0.077	-0.044	10.210	0.033	0.033	0.000	0.000	0.000	0.000
11	A	44	GLY	0	0.073	0.026	12.414	0.036	0.036	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.916	0.948	14.015	0.195	0.195	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.907	0.943	14.537	0.332	0.332	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.003	0.012	15.637	0.008	0.008	0.000	0.000	0.000	0.000
15	A	48	LEU	0	0.014	0.013	18.367	0.010	0.010	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.041	-0.011	20.106	0.004	0.004	0.000	0.000	0.000	0.000
17	A	50	ALA	0	-0.049	-0.018	21.751	0.001	0.001	0.000	0.000	0.000	0.000
18	A	51	GLY	0	0.023	0.012	23.434	0.003	0.003	0.000	0.000	0.000	0.000
19	A	52	GLN	0	0.006	0.010	21.029	0.013	0.013	0.000	0.000	0.000	0.000
20	A	53	LEU	0	0.013	-0.016	20.598	0.014	0.014	0.000	0.000	0.000	0.000
21	A	54	ALA	0	0.002	-0.019	20.150	0.023	0.023	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.864	-0.945	18.004	0.091	0.091	0.000	0.000	0.000	0.000
23	A	56	ALA	0	0.003	0.006	16.350	0.019	0.019	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.034	-0.012	15.252	0.040	0.040	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.028	-0.005	15.205	0.085	0.085	0.000	0.000	0.000	0.000
26	A	59	GLN	0	0.031	0.024	10.928	0.099	0.099	0.000	0.000	0.000	0.000
27	A	60	PHE	0	-0.002	-0.006	10.609	0.088	0.088	0.000	0.000	0.000	0.000
28	A	61	HIS	0	-0.006	-0.009	11.323	0.159	0.159	0.000	0.000	0.000	0.000
29	A	62	ALA	0	0.019	0.030	8.791	0.124	0.124	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.045	-0.033	6.803	0.485	0.485	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.063	-0.037	7.234	0.304	0.304	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.919	-0.949	9.016	1.167	1.167	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.053	-0.026	4.565	0.176	0.319	0.001	-0.029	-0.115	0.000
34	A	67	ASP	-1	-0.868	-0.950	4.661	1.934	2.353	0.001	-0.069	-0.350	0.000
35	A	68	PRO	0	0.016	0.019	6.404	-0.794	-0.794	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.906	-0.962	8.950	0.372	0.372	0.000	0.000	0.000	0.000
37	A	70	ASN	0	-0.010	0.015	5.922	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	71	TYR	0	0.007	-0.022	9.184	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	72	ILE	0	0.007	0.006	10.040	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.021	0.016	9.025	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.020	-0.025	11.092	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	75	TYR	0	0.009	0.000	14.241	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.866	0.946	12.073	0.109	0.109	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.877	0.914	14.280	-0.526	-0.526	0.000	0.000	0.000	0.000
45	A	78	ALA	0	-0.001	0.010	16.396	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	79	THR	0	-0.040	-0.031	18.782	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	80	VAL	0	0.022	0.010	18.293	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	81	PHE	0	0.009	-0.020	18.615	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.026	-0.016	22.165	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	83	ALA	0	-0.004	0.013	23.706	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.046	0.002	22.379	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	GLY	0	-0.018	0.001	26.009	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.914	0.966	23.297	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	87	SER	0	0.027	0.000	25.260	0.016	0.016	0.000	0.000	0.000	0.000
55	A	88	LYS	1	0.916	0.953	26.743	-0.155	-0.155	0.000	0.000	0.000	0.000
56	A	89	ALA	0	0.001	0.004	21.659	0.009	0.009	0.000	0.000	0.000	0.000
57	A	90	ALA	0	0.038	0.023	21.555	0.022	0.022	0.000	0.000	0.000	0.000
58	A	91	LEU	0	0.007	0.012	22.106	0.011	0.011	0.000	0.000	0.000	0.000
59	A	92	PRO	0	-0.016	-0.007	21.313	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.741	-0.839	17.356	0.392	0.392	0.000	0.000	0.000	0.000
61	A	94	LEU	0	0.007	-0.002	18.513	0.003	0.003	0.000	0.000	0.000	0.000
62	A	95	THR	0	-0.056	-0.035	20.650	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.998	1.028	15.237	-0.465	-0.465	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.028	-0.014	15.803	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	98	ILE	0	-0.042	-0.010	17.454	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	99	GLN	0	-0.027	-0.028	19.548	0.011	0.011	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.039	0.003	12.980	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.893	0.937	13.686	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	102	MET	0	-0.021	-0.013	18.256	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.852	-0.908	21.276	0.025	0.025	0.000	0.000	0.000	0.000
71	A	104	PHE	0	-0.072	-0.036	17.832	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	105	THR	0	0.040	0.006	21.173	0.012	0.012	0.000	0.000	0.000	0.000
73	A	106	ALA	0	0.094	0.055	22.331	0.008	0.008	0.000	0.000	0.000	0.000
74	A	107	ALA	0	-0.006	-0.002	20.184	0.007	0.007	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.895	0.944	22.312	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.024	0.010	25.298	0.004	0.004	0.000	0.000	0.000	0.000
77	A	110	GLN	0	-0.041	-0.007	23.013	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.900	0.946	24.568	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.052	0.032	26.227	0.003	0.003	0.000	0.000	0.000	0.000
80	A	113	HIS	0	0.064	0.038	28.383	0.003	0.003	0.000	0.000	0.000	0.000
81	A	114	LEU	0	-0.065	-0.019	25.694	0.000	0.000	0.000	0.000	0.000	0.000
82	A	115	LEU	0	0.000	-0.003	29.019	0.002	0.002	0.000	0.000	0.000	0.000
83	A	116	LEU	0	0.059	0.039	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	117	LYS	1	0.918	0.966	30.920	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	118	GLN	0	-0.078	-0.058	28.329	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	119	GLY	0	0.083	0.040	33.819	0.001	0.001	0.000	0.000	0.000	0.000
87	A	120	LYS	1	0.805	0.927	30.514	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.009	-0.011	34.912	0.001	0.001	0.000	0.000	0.000	0.000
89	A	122	ASP	-1	-0.813	-0.891	36.691	0.061	0.061	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.902	-0.970	31.888	0.090	0.090	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.055	-0.031	32.415	0.001	0.001	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.866	-0.925	33.495	0.044	0.044	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.938	-0.967	32.985	0.065	0.065	0.000	0.000	0.000	0.000
94	A	127	ASP	-1	-0.957	-0.989	28.679	0.089	0.089	0.000	0.000	0.000	0.000
95	A	128	PHE	0	0.020	-0.005	30.912	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.984	0.997	33.071	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.900	0.936	29.954	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	131	VAL	0	-0.016	0.007	28.451	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	132	LEU	0	0.040	0.016	30.648	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.836	0.934	33.318	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	134	SER	0	-0.029	-0.025	28.578	0.002	0.002	0.000	0.000	0.000	0.000
102	A	135	ASN	0	-0.053	-0.018	29.347	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	136	PRO	0	0.027	0.034	29.682	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	137	SER	0	0.034	0.007	29.024	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.868	-0.938	30.721	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	139	ASN	0	-0.049	-0.044	31.239	0.004	0.004	0.000	0.000	0.000	0.000
107	A	140	GLU	-1	-0.885	-0.941	26.425	0.009	0.009	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.965	-0.978	31.211	0.013	0.013	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.975	0.971	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.919	-0.960	30.666	0.019	0.019	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.008	-0.012	32.445	0.003	0.003	0.000	0.000	0.000	0.000
112	A	145	GLN	0	-0.011	-0.004	34.094	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	SER	0	-0.003	-0.009	37.636	0.001	0.001	0.000	0.000	0.000	0.000
114	A	147	GLN	0	-0.071	-0.040	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.028	0.009	36.765	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.003	0.020	38.811	0.000	0.000	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.954	0.977	38.706	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	151	SER	0	-0.025	-0.027	38.157	0.002	0.002	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.881	-0.925	40.200	0.037	0.037	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.953	-0.989	43.491	0.028	0.028	0.000	0.000	0.000	0.000
121	A	154	MET	0	-0.024	0.005	40.357	0.001	0.001	0.000	0.000	0.000	0.000
122	A	155	GLN	0	0.020	-0.005	41.075	0.004	0.004	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.822	0.930	44.263	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	157	LEU	0	0.003	-0.014	45.718	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.996	1.003	41.040	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	159	SER	0	-0.041	-0.025	46.015	0.000	0.000	0.000	0.000	0.000	0.000
127	A	160	GLN	0	-0.003	-0.010	48.758	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.029	0.024	47.726	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.009	-0.003	45.905	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ASN	0	-0.064	-0.015	49.823	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	164	ALA	0	0.044	0.020	53.104	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	165	PHE	0	0.009	-0.011	51.065	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	GLY	0	-0.066	-0.034	53.037	0.000	0.000	0.000	0.000	0.000	0.000
134	A	167	SER	0	-0.083	-0.037	54.353	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	168	GLY	0	0.006	0.007	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ASP	-1	-0.884	-0.937	57.165	0.027	0.027	0.000	0.000	0.000	0.000
137	A	170	TYR	0	0.037	-0.008	53.879	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	THR	0	0.054	0.021	53.934	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	ALA	0	-0.045	-0.001	54.970	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	ALA	0	-0.006	-0.019	51.028	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	ILE	0	-0.001	0.005	50.103	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.038	0.031	49.755	0.001	0.001	0.000	0.000	0.000	0.000
143	A	176	PHE	0	-0.032	-0.016	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.035	-0.009	45.074	0.001	0.001	0.000	0.000	0.000	0.000
145	A	178	ASP	-1	-0.893	-0.935	45.348	0.035	0.035	0.000	0.000	0.000	0.000
146	A	179	LYS	1	0.924	0.972	45.735	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	180	ILE	0	0.006	-0.003	41.735	0.001	0.001	0.000	0.000	0.000	0.000
148	A	181	LEU	0	-0.059	-0.023	40.504	0.003	0.003	0.000	0.000	0.000	0.000
149	A	182	GLU	-1	-0.924	-0.950	40.669	0.031	0.031	0.000	0.000	0.000	0.000
150	A	183	VAL	0	-0.071	-0.032	38.297	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	CYS	0	-0.047	-0.015	37.113	0.003	0.003	0.000	0.000	0.000	0.000
152	A	185	VAL	0	-0.031	-0.008	34.666	0.004	0.004	0.000	0.000	0.000	0.000
153	A	186	TRP	0	-0.090	-0.061	28.582	0.005	0.005	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.733	-0.860	34.545	0.076	0.076	0.000	0.000	0.000	0.000
155	A	188	ALA	0	-0.025	-0.034	35.383	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.890	-0.948	37.161	0.084	0.084	0.000	0.000	0.000	0.000
157	A	190	LEU	0	-0.025	-0.012	40.000	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.815	0.907	37.404	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.897	-0.954	39.596	0.072	0.072	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.019	0.014	43.138	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.872	0.881	43.359	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.033	-0.018	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.933	-0.982	46.928	0.044	0.044	0.000	0.000	0.000	0.000
164	A	197	CYS	0	-0.069	-0.023	49.133	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	198	PHE	0	0.044	0.009	47.748	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	199	ILE	0	-0.035	-0.010	48.652	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.882	0.958	52.578	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	201	GLU	-1	-0.888	-0.950	54.787	0.028	0.028	0.000	0.000	0.000	0.000
169	A	202	GLY	0	-0.033	0.001	56.051	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.875	-0.946	53.970	0.026	0.026	0.000	0.000	0.000	0.000
171	A	204	PRO	0	0.033	0.000	51.633	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.896	0.921	48.654	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.843	0.929	48.584	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.034	0.032	46.862	0.001	0.001	0.000	0.000	0.000	0.000
175	A	208	ILE	0	-0.038	-0.015	43.581	0.003	0.003	0.000	0.000	0.000	0.000
176	A	209	SER	0	0.041	0.000	42.119	0.004	0.004	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.767	-0.838	40.729	0.052	0.052	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.024	0.018	40.284	0.005	0.005	0.000	0.000	0.000	0.000
179	A	212	LYS	1	0.934	0.981	35.703	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	213	ALA	0	-0.050	-0.031	36.627	0.006	0.006	0.000	0.000	0.000	0.000
181	A	214	ALA	0	0.026	-0.004	35.632	0.007	0.007	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.050	-0.034	35.489	0.007	0.007	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.916	0.965	31.694	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.043	-0.008	31.112	0.009	0.009	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.882	0.926	30.338	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.054	-0.009	26.943	0.009	0.009	0.000	0.000	0.000	0.000
187	A	220	ASP	-1	-0.875	-0.951	28.817	0.156	0.156	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.028	0.015	30.919	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	222	THR	0	0.067	0.018	34.415	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.820	-0.896	36.763	0.066	0.066	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.006	0.002	36.893	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	225	PHE	0	0.027	0.006	33.331	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	226	TYR	0	-0.002	-0.006	38.862	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.959	0.969	42.072	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	228	ILE	0	-0.018	0.022	39.578	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	229	SER	0	0.009	-0.019	42.157	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.002	-0.013	43.740	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.039	0.033	46.139	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	232	TYR	0	0.012	-0.005	41.924	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	TYR	0	0.039	0.022	47.387	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	234	GLN	0	-0.015	-0.002	49.542	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	LEU	0	-0.047	-0.026	49.238	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.049	0.016	52.248	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.803	-0.858	47.400	0.034	0.034	0.000	0.000	0.000	0.000
205	A	238	HIS	0	-0.017	-0.043	47.634	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.912	-0.950	44.245	0.037	0.037	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.063	0.021	41.709	0.004	0.004	0.000	0.000	0.000	0.000
208	A	241	SER	0	-0.026	0.004	42.509	0.004	0.004	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.003	0.005	43.047	0.004	0.004	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.069	-0.039	39.248	0.005	0.005	0.000	0.000	0.000	0.000
211	A	244	GLU	-1	-0.816	-0.932	37.466	0.073	0.073	0.000	0.000	0.000	0.000
212	A	245	VAL	0	-0.041	-0.020	38.849	0.005	0.005	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.901	0.931	36.246	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.869	-0.924	32.971	0.096	0.096	0.000	0.000	0.000	0.000
215	A	248	CYS	0	-0.067	-0.004	34.707	0.004	0.004	0.000	0.000	0.000	0.000
216	A	249	LEU	0	0.002	-0.020	35.986	0.004	0.004	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.831	0.938	31.781	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	251	LEU	0	-0.058	-0.008	30.419	0.009	0.009	0.000	0.000	0.000	0.000
219	A	252	ASP	-1	-0.861	-0.941	32.522	0.107	0.107	0.000	0.000	0.000	0.000
220	A	253	GLN	0	-0.034	-0.023	33.588	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.902	-0.936	36.588	0.085	0.085	0.000	0.000	0.000	0.000
222	A	255	HIS	0	0.025	0.023	38.588	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.974	0.958	40.288	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	257	ARG	1	0.841	0.914	43.402	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	259	PHE	0	0.077	0.029	41.662	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	260	ALA	0	-0.058	-0.028	43.682	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	261	HIS	0	0.011	0.001	44.870	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	262	TYR	0	0.025	0.028	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	263	LYS	1	0.858	0.917	45.068	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	264	GLN	0	-0.050	-0.013	47.790	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.084	0.047	45.816	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.935	0.981	44.147	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	267	LYS	1	0.867	0.939	47.563	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	268	LEU	0	0.038	0.013	51.172	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	269	ASN	0	0.043	0.028	46.714	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.931	0.968	49.025	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	271	LEU	0	-0.058	-0.020	51.299	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	272	ILE	0	0.078	0.048	52.899	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.880	-0.948	48.676	0.026	0.026	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.088	-0.051	52.141	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	275	ALA	0	-0.008	-0.013	54.501	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.692	-0.781	54.408	0.018	0.018	0.000	0.000	0.000	0.000
243	A	277	GLU	-1	-1.012	-0.998	52.209	0.018	0.018	0.000	0.000	0.000	0.000
244	A	278	LEU	0	-0.048	-0.030	55.450	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	279	ILE	0	-0.001	-0.005	59.073	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	ARG	1	0.894	0.962	52.890	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.957	-0.966	58.071	0.013	0.013	0.000	0.000	0.000	0.000
248	A	282	GLY	0	-0.006	0.006	60.438	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	ARG	1	0.803	0.889	60.168	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	284	TYR	0	0.105	0.041	63.516	0.001	0.001	0.000	0.000	0.000	0.000
251	A	285	THR	0	0.030	0.019	65.461	0.001	0.001	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.831	-0.893	62.515	0.016	0.016	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.005	0.007	61.052	0.001	0.001	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.017	-0.023	61.957	0.001	0.001	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.035	-0.001	64.001	0.001	0.001	0.000	0.000	0.000	0.000
256	A	290	LYS	1	0.889	0.943	56.679	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	291	TYR	0	0.050	-0.028	57.661	0.002	0.002	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.900	-0.950	61.207	0.021	0.021	0.000	0.000	0.000	0.000
259	A	293	SER	0	-0.082	-0.040	59.386	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	VAL	0	-0.036	0.001	56.665	0.002	0.002	0.000	0.000	0.000	0.000
261	A	295	MET	0	0.004	0.023	58.613	0.001	0.001	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.913	0.970	61.246	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	297	THR	0	-0.127	-0.095	56.067	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	GLU	-1	-0.915	-0.950	55.132	0.036	0.036	0.000	0.000	0.000	0.000
265	A	299	PRO	0	0.009	0.011	57.823	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	300	SER	0	-0.019	-0.008	58.266	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	-0.052	-0.013	54.561	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	ALA	0	0.078	0.025	58.344	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	303	GLU	-1	-0.825	-0.903	55.591	0.025	0.025	0.000	0.000	0.000	0.000
270	A	304	TYR	0	-0.047	-0.034	51.897	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	305	THR	0	-0.026	-0.012	58.257	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	306	VAL	0	0.000	-0.023	61.501	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.805	0.861	57.324	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	308	SER	0	-0.023	-0.034	59.939	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	309	LYS	1	0.838	0.921	61.353	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.770	-0.881	61.170	0.018	0.018	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.810	0.874	58.510	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	312	ILE	0	0.008	0.005	62.657	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	313	CYS	0	-0.038	-0.017	65.599	0.000	0.000	0.000	0.000	0.000	0.000
280	A	314	HIS	0	-0.046	-0.039	62.606	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	315	CYS	0	-0.107	-0.060	63.870	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	316	PHE	0	-0.002	-0.008	66.317	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	317	SER	0	0.003	0.003	69.131	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	LYS	1	0.888	0.943	65.451	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	319	ASP	-1	-0.926	-0.958	68.567	0.011	0.011	0.000	0.000	0.000	0.000
286	A	320	GLU	-1	-0.977	-0.988	70.496	0.008	0.008	0.000	0.000	0.000	0.000
287	A	321	LYS	1	0.856	0.945	72.954	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.073	0.033	74.504	0.001	0.001	0.000	0.000	0.000	0.000
289	A	323	VAL	0	0.025	0.013	76.442	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	GLU	-1	-0.935	-0.982	73.503	0.012	0.012	0.000	0.000	0.000	0.000
291	A	325	ALA	0	0.037	0.022	71.980	0.001	0.001	0.000	0.000	0.000	0.000
292	A	326	ILE	0	0.031	0.012	72.712	0.001	0.001	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.914	0.967	73.316	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.022	-0.013	68.565	0.001	0.001	0.000	0.000	0.000	0.000
295	A	330	SER	0	0.011	0.003	70.511	0.000	0.000	0.000	0.000	0.000	0.000
296	A	331	GLU	-1	-0.895	-0.933	70.251	0.018	0.018	0.000	0.000	0.000	0.000
297	A	332	VAL	0	-0.002	-0.014	65.808	0.001	0.001	0.000	0.000	0.000	0.000
298	A	333	LEU	0	0.011	0.007	67.794	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLN	0	-0.077	-0.027	69.870	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	MET	0	-0.134	-0.041	65.543	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	GLU	-1	-0.761	-0.841	62.022	0.021	0.021	0.000	0.000	0.000	0.000
302	A	337	PRO	0	-0.019	-0.014	66.586	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ASP	-1	-0.903	-0.944	63.959	0.017	0.017	0.000	0.000	0.000	0.000
304	A	339	ASN	0	-0.049	-0.017	62.822	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	340	VAL	0	0.059	0.008	63.321	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	341	ASN	0	-0.046	-0.030	60.100	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	342	ALA	0	0.007	0.013	64.386	0.000	0.000	0.000	0.000	0.000	0.000
308	A	343	LEU	0	0.018	0.010	67.132	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	344	LYS	1	0.880	0.954	63.746	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	345	ASP	-1	-0.822	-0.894	65.947	0.013	0.013	0.000	0.000	0.000	0.000
311	A	346	ARG	1	0.845	0.876	69.256	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	347	ALA	0	0.001	0.009	72.073	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.960	-0.983	70.863	0.008	0.008	0.000	0.000	0.000	0.000
314	A	349	ALA	0	0.008	0.000	73.217	0.000	0.000	0.000	0.000	0.000	0.000
315	A	350	TYR	0	0.012	-0.016	75.168	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	LEU	0	-0.064	-0.022	74.781	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.038	0.009	74.443	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.961	-0.986	78.695	0.009	0.009	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-1.048	-1.026	81.119	0.006	0.006	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.081	-0.030	81.055	0.000	0.000	0.000	0.000	0.000	0.000
321	A	356	TYR	0	0.017	-0.019	80.754	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ASP	-1	-0.876	-0.941	80.718	0.007	0.007	0.000	0.000	0.000	0.000
323	A	358	GLU	-1	-0.848	-0.950	79.653	0.008	0.008	0.000	0.000	0.000	0.000
324	A	359	ALA	0	-0.008	0.006	76.795	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	ILE	0	-0.090	-0.036	75.892	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	0.020	0.022	76.222	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	ASP	-1	-0.778	-0.874	73.340	0.011	0.011	0.000	0.000	0.000	0.000
328	A	363	TYR	0	-0.018	-0.036	70.320	0.000	0.000	0.000	0.000	0.000	0.000
329	A	364	GLU	-1	-0.949	-0.990	71.725	0.008	0.008	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.044	-0.003	72.124	0.000	0.000	0.000	0.000	0.000	0.000
331	A	366	ALA	0	0.018	0.001	68.266	0.001	0.001	0.000	0.000	0.000	0.000
332	A	367	GLN	0	-0.091	-0.061	67.732	0.000	0.000	0.000	0.000	0.000	0.000
333	A	368	GLU	-1	-0.968	-0.968	68.533	0.011	0.011	0.000	0.000	0.000	0.000
334	A	369	HIS	0	0.014	0.021	64.917	0.000	0.000	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.096	-0.045	62.155	0.000	0.000	0.000	0.000	0.000	0.000
336	A	371	GLU	-1	-0.898	-0.942	63.972	0.008	0.008	0.000	0.000	0.000	0.000
337	A	372	ASN	0	-0.055	-0.031	62.696	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	ASP	-1	-0.785	-0.899	63.367	0.010	0.010	0.000	0.000	0.000	0.000
339	A	374	GLN	0	-0.099	-0.062	64.144	0.000	0.000	0.000	0.000	0.000	0.000
340	A	375	GLN	0	0.026	-0.002	62.652	0.000	0.000	0.000	0.000	0.000	0.000
341	A	376	ILE	0	0.045	0.038	66.287	0.000	0.000	0.000	0.000	0.000	0.000
342	A	377	ARG	1	0.973	0.996	66.749	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	378	GLU	-1	-0.974	-1.002	68.543	0.004	0.004	0.000	0.000	0.000	0.000
344	A	379	GLY	0	0.007	0.009	71.007	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	LEU	0	0.041	0.022	72.680	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.954	-0.981	74.178	0.004	0.004	0.000	0.000	0.000	0.000
347	A	382	LYS	1	0.817	0.905	72.714	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	383	ALA	0	0.088	0.070	76.830	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	GLN	0	0.051	0.026	78.533	0.000	0.000	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.905	0.932	77.125	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	386	LEU	0	-0.020	-0.018	79.820	0.000	0.000	0.000	0.000	0.000	0.000
352	A	387	LEU	0	0.072	0.061	82.822	0.000	0.000	0.000	0.000	0.000	0.000
353	A	388	LYS	1	0.918	0.964	83.321	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	389	GLN	0	-0.130	-0.071	85.408	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	SER	0	-0.009	0.002	86.952	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	GLN	0	0.063	0.036	88.434	0.000	0.000	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.866	0.946	90.528	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	393	ARG	1	0.917	0.941	92.629	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	394	ASP	-1	-0.882	-0.952	93.452	0.003	0.003	0.000	0.000	0.000	0.000
360	A	395	TYR	0	0.083	0.026	95.568	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	TYR	0	-0.044	-0.028	95.506	0.000	0.000	0.000	0.000	0.000	0.000
362	A	397	LYS	1	0.992	0.997	90.157	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	398	ILE	0	-0.051	0.001	95.492	0.000	0.000	0.000	0.000	0.000	0.000
364	A	399	LEU	0	-0.038	-0.030	97.780	0.000	0.000	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.027	-0.001	97.783	0.000	0.000	0.000	0.000	0.000	0.000
366	A	401	VAL	0	0.053	0.029	94.726	0.000	0.000	0.000	0.000	0.000	0.000
367	A	402	LYS	1	0.927	0.959	89.352	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.936	0.971	90.424	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	404	ASN	0	0.036	0.010	94.095	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	ALA	0	-0.002	0.022	96.684	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	LYS	1	0.985	0.989	96.890	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	407	LYS	1	1.015	0.995	101.310	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	408	GLN	0	0.022	0.005	104.971	0.000	0.000	0.000	0.000	0.000	0.000
374	A	409	GLU	-1	-0.908	-0.967	100.330	0.002	0.002	0.000	0.000	0.000	0.000
375	A	410	ILE	0	0.110	0.055	101.448	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	ILE	0	-0.013	0.001	104.669	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	LYS	1	0.905	0.954	106.168	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	413	ALA	0	0.004	0.009	103.434	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TYR	0	0.057	0.018	105.369	0.000	0.000	0.000	0.000	0.000	0.000
380	A	415	ARG	1	0.945	0.977	107.431	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	416	LYS	1	0.965	0.987	105.146	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	417	LEU	0	0.063	0.037	102.321	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	ALA	0	0.003	0.010	106.911	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	LEU	0	-0.018	-0.007	109.518	0.000	0.000	0.000	0.000	0.000	0.000
385	A	420	GLN	0	-0.016	-0.018	105.922	0.000	0.000	0.000	0.000	0.000	0.000
386	A	421	TRP	0	-0.008	-0.013	102.597	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	HIS	0	0.049	0.027	108.267	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	PRO	0	-0.024	-0.021	110.374	0.000	0.000	0.000	0.000	0.000	0.000
389	A	424	ASP	-1	-0.856	-0.934	112.044	0.004	0.004	0.000	0.000	0.000	0.000
390	A	425	ASN	0	-0.137	-0.060	111.355	0.000	0.000	0.000	0.000	0.000	0.000
391	A	426	PHE	0	-0.057	-0.024	107.443	0.000	0.000	0.000	0.000	0.000	0.000
392	A	427	GLN	0	0.065	0.016	111.915	0.000	0.000	0.000	0.000	0.000	0.000
393	A	428	ASN	0	-0.002	0.013	108.846	0.000	0.000	0.000	0.000	0.000	0.000
394	A	429	GLU	-1	-0.863	-0.938	110.491	0.005	0.005	0.000	0.000	0.000	0.000
395	A	430	GLU	-1	-0.957	-0.981	104.159	0.006	0.006	0.000	0.000	0.000	0.000
396	A	431	GLU	-1	-0.943	-0.978	105.022	0.005	0.005	0.000	0.000	0.000	0.000
397	A	432	LYS	1	0.992	1.004	106.748	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	433	LYS	1	0.967	0.990	105.981	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	434	LYS	1	0.904	0.945	100.219	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	435	ALA	0	0.045	0.030	104.200	0.000	0.000	0.000	0.000	0.000	0.000
401	A	436	GLU	-1	-0.890	-0.949	106.459	0.004	0.004	0.000	0.000	0.000	0.000
402	A	437	LYS	1	0.862	0.927	102.370	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	438	LYS	1	0.979	0.997	98.935	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	439	PHE	0	-0.010	0.004	103.898	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	ILE	0	-0.002	-0.007	105.959	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	ASP	-1	-0.880	-0.916	101.221	0.004	0.004	0.000	0.000	0.000	0.000
407	A	442	ILE	0	-0.045	-0.026	103.636	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	ALA	0	-0.069	-0.042	105.037	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	ALA	0	0.035	0.012	104.387	0.000	0.000	0.000	0.000	0.000	0.000
410	A	445	ALA	0	-0.034	-0.018	102.552	0.000	0.000	0.000	0.000	0.000	0.000
411	A	446	LYS	1	0.879	0.916	103.885	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	447	GLU	-1	-0.963	-0.970	106.883	0.002	0.002	0.000	0.000	0.000	0.000
413	A	448	VAL	0	0.033	0.042	101.798	0.000	0.000	0.000	0.000	0.000	0.000
414	A	449	LEU	0	-0.142	-0.067	100.401	0.000	0.000	0.000	0.000	0.000	0.000
415	A	450	SER	0	-0.033	-0.017	104.431	0.000	0.000	0.000	0.000	0.000	0.000
416	A	451	ASP	-1	-0.895	-0.956	106.904	0.001	0.001	0.000	0.000	0.000	0.000
417	A	452	PRO	0	-0.016	-0.001	104.687	0.000	0.000	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.888	-0.951	102.864	0.002	0.002	0.000	0.000	0.000	0.000
419	A	454	MET	0	-0.038	-0.005	99.748	0.000	0.000	0.000	0.000	0.000	0.000
420	A	455	ARG	1	0.890	0.953	92.285	-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:34:MET)