FMO DATABASE

FMODB ID: VQMJ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6395203.794282
FMO2-HF: Nuclear repulsion	6224043.01072
FMO2-HF: Total energy	-171160.783563
FMO2-MP2: Total energy	-171658.807664

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.
-7.225	-0.683	5.059	-3.726	-7.878	-0.018

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 : 0.048 / q_NPA : 0.015

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	-0.880	-0.945	2.467	-8.093	-4.944	3.934	-2.567	-4.517	-0.023
4	A	37	VAL	0	0.039	0.035	2.545	-1.767	0.552	1.127	-0.970	-2.476	0.005
5	A	38	GLU	-1	-0.895	-0.949	4.028	-2.003	-1.491	-0.001	-0.092	-0.420	0.000
6	A	39	LYS	1	0.915	0.961	5.925	1.610	1.610	0.000	0.000	0.000	0.000
7	A	40	HIS	0	-0.016	-0.017	5.928	0.172	0.172	0.000	0.000	0.000	0.000
8	A	41	LEU	0	0.030	0.020	6.207	0.175	0.175	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.769	-0.883	9.670	-0.399	-0.399	0.000	0.000	0.000	0.000
10	A	43	LEU	0	-0.026	0.002	10.913	0.077	0.077	0.000	0.000	0.000	0.000
11	A	44	GLY	0	0.069	0.029	12.822	0.061	0.061	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.833	0.904	13.815	0.478	0.478	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.827	0.907	14.303	0.530	0.530	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.010	0.009	15.779	0.026	0.026	0.000	0.000	0.000	0.000
15	A	48	LEU	0	0.000	-0.002	18.006	0.024	0.024	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.051	-0.025	19.790	0.017	0.017	0.000	0.000	0.000	0.000
17	A	50	ALA	0	-0.026	-0.005	21.694	0.011	0.011	0.000	0.000	0.000	0.000
18	A	51	GLY	0	0.027	0.020	23.357	0.011	0.011	0.000	0.000	0.000	0.000
19	A	52	GLN	0	-0.054	-0.026	21.337	0.018	0.018	0.000	0.000	0.000	0.000
20	A	53	LEU	0	0.003	-0.016	20.687	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	54	ALA	0	0.030	0.009	20.382	0.010	0.010	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.832	-0.909	18.304	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	56	ALA	0	-0.005	-0.009	16.363	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	57	LEU	0	-0.018	-0.002	15.584	0.008	0.008	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.048	-0.017	15.429	0.054	0.054	0.000	0.000	0.000	0.000
26	A	59	GLN	0	0.011	0.011	11.384	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	60	PHE	0	0.003	-0.020	10.930	0.032	0.032	0.000	0.000	0.000	0.000
28	A	61	HIS	0	0.031	0.024	11.759	0.090	0.090	0.000	0.000	0.000	0.000
29	A	62	ALA	0	0.036	0.036	8.738	0.118	0.118	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.037	-0.025	6.994	0.325	0.325	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.037	-0.019	7.110	0.285	0.285	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.929	-0.969	8.932	0.780	0.780	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.050	-0.015	4.658	0.182	0.267	-0.001	-0.009	-0.075	0.000
34	A	67	ASP	-1	-0.884	-0.945	4.169	0.269	0.746	0.000	-0.088	-0.390	0.000
35	A	68	PRO	0	0.056	0.033	6.084	-0.559	-0.559	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.816	-0.884	8.687	0.234	0.234	0.000	0.000	0.000	0.000
37	A	70	ASN	0	-0.011	-0.019	5.290	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	71	TYR	0	0.027	-0.005	8.705	0.007	0.007	0.000	0.000	0.000	0.000
39	A	72	ILE	0	-0.008	0.000	9.731	0.027	0.027	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.040	0.020	8.470	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	74	TYR	0	-0.023	-0.034	10.569	0.002	0.002	0.000	0.000	0.000	0.000
42	A	75	TYR	0	0.012	0.005	13.809	0.001	0.001	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.838	0.918	11.265	0.466	0.466	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.844	0.881	14.285	-0.242	-0.242	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.014	0.009	16.025	0.001	0.001	0.000	0.000	0.000	0.000
46	A	79	THR	0	-0.036	-0.025	18.437	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	80	VAL	0	0.002	0.001	18.027	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	81	PHE	0	-0.019	-0.022	18.682	0.002	0.002	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.023	-0.014	22.193	0.003	0.003	0.000	0.000	0.000	0.000
50	A	83	ALA	0	-0.009	0.006	23.445	0.001	0.001	0.000	0.000	0.000	0.000
51	A	84	MET	0	-0.049	-0.017	22.980	0.002	0.002	0.000	0.000	0.000	0.000
52	A	85	GLY	0	0.011	0.014	25.973	0.007	0.007	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.899	0.967	23.931	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	87	SER	0	0.032	-0.003	25.217	0.010	0.010	0.000	0.000	0.000	0.000
55	A	88	LYS	1	0.831	0.895	26.380	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	89	ALA	0	-0.008	0.000	21.769	0.009	0.009	0.000	0.000	0.000	0.000
57	A	90	ALA	0	0.027	0.008	21.276	0.010	0.010	0.000	0.000	0.000	0.000
58	A	91	LEU	0	0.013	0.019	21.648	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	92	PRO	0	0.011	0.009	20.887	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.718	-0.822	17.061	0.162	0.162	0.000	0.000	0.000	0.000
61	A	94	LEU	0	0.021	0.002	17.968	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	95	THR	0	-0.087	-0.056	20.246	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	96	LYS	1	0.885	0.952	14.010	-0.274	-0.274	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.031	-0.027	15.437	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	98	ILE	0	-0.036	-0.015	16.896	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	99	GLN	0	-0.041	-0.029	18.500	0.012	0.012	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.055	-0.004	12.694	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.867	0.933	13.093	0.131	0.131	0.000	0.000	0.000	0.000
69	A	102	MET	0	0.027	0.024	18.169	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.863	-0.927	21.162	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	104	PHE	0	-0.068	-0.028	17.862	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	105	THR	0	-0.011	-0.041	21.098	0.006	0.006	0.000	0.000	0.000	0.000
73	A	106	ALA	0	0.049	0.035	21.637	0.008	0.008	0.000	0.000	0.000	0.000
74	A	107	ALA	0	0.003	-0.001	19.623	0.006	0.006	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.844	0.917	21.757	0.014	0.014	0.000	0.000	0.000	0.000
76	A	109	LEU	0	0.017	0.011	24.882	0.008	0.008	0.000	0.000	0.000	0.000
77	A	110	GLN	0	0.015	0.007	22.799	0.012	0.012	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.849	0.907	24.193	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	112	GLY	0	0.041	0.026	25.869	0.006	0.006	0.000	0.000	0.000	0.000
80	A	113	HIS	0	0.018	-0.004	28.037	0.010	0.010	0.000	0.000	0.000	0.000
81	A	114	LEU	0	-0.068	-0.015	25.036	0.002	0.002	0.000	0.000	0.000	0.000
82	A	115	LEU	0	-0.024	-0.012	28.518	0.005	0.005	0.000	0.000	0.000	0.000
83	A	116	LEU	0	0.046	0.025	30.887	0.002	0.002	0.000	0.000	0.000	0.000
84	A	117	LYS	1	0.939	0.979	30.376	0.012	0.012	0.000	0.000	0.000	0.000
85	A	118	GLN	0	-0.046	-0.025	28.301	0.005	0.005	0.000	0.000	0.000	0.000
86	A	119	GLY	0	0.022	0.007	33.399	0.003	0.003	0.000	0.000	0.000	0.000
87	A	120	LYS	1	0.839	0.932	31.440	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	121	LEU	0	0.012	0.007	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	ASP	-1	-0.803	-0.884	36.194	0.019	0.019	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.877	-0.964	31.385	0.034	0.034	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.028	-0.017	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.844	-0.925	32.757	0.004	0.004	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.861	-0.922	32.775	0.019	0.019	0.000	0.000	0.000	0.000
94	A	127	ASP	-1	-0.801	-0.886	28.035	0.015	0.015	0.000	0.000	0.000	0.000
95	A	128	PHE	0	0.006	-0.002	30.585	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.877	0.923	32.561	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.802	0.908	29.748	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	131	VAL	0	0.011	0.015	27.817	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	132	LEU	0	-0.019	-0.011	30.151	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.880	0.949	32.458	0.001	0.001	0.000	0.000	0.000	0.000
101	A	134	SER	0	-0.044	-0.030	27.801	0.003	0.003	0.000	0.000	0.000	0.000
102	A	135	ASN	0	-0.063	-0.032	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	136	PRO	0	0.033	0.038	29.049	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	137	SER	0	0.022	0.001	28.560	0.002	0.002	0.000	0.000	0.000	0.000
105	A	138	GLU	-1	-0.892	-0.948	30.468	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	139	ASN	0	-0.001	-0.014	31.036	0.007	0.007	0.000	0.000	0.000	0.000
107	A	140	GLU	-1	-0.782	-0.872	26.535	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.864	-0.918	30.720	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.842	0.906	34.051	0.041	0.041	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.868	-0.916	30.257	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	144	ALA	0	0.013	-0.006	32.192	0.005	0.005	0.000	0.000	0.000	0.000
112	A	145	GLN	0	-0.009	-0.007	33.928	0.003	0.003	0.000	0.000	0.000	0.000
113	A	146	SER	0	-0.013	-0.023	36.767	0.003	0.003	0.000	0.000	0.000	0.000
114	A	147	GLN	0	-0.061	-0.016	32.733	0.002	0.002	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.012	0.003	36.349	0.004	0.004	0.000	0.000	0.000	0.000
116	A	149	ILE	0	0.040	0.027	38.431	0.002	0.002	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.838	0.912	37.272	0.020	0.020	0.000	0.000	0.000	0.000
118	A	151	SER	0	0.018	0.006	37.967	0.002	0.002	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.872	-0.932	39.931	0.001	0.001	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.809	-0.897	43.400	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	154	MET	0	-0.033	-0.001	39.699	0.002	0.002	0.000	0.000	0.000	0.000
122	A	155	GLN	0	-0.022	-0.021	40.314	0.003	0.003	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.815	0.889	43.527	0.001	0.001	0.000	0.000	0.000	0.000
124	A	157	LEU	0	-0.020	-0.011	45.504	0.001	0.001	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.874	0.928	39.200	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	159	SER	0	0.004	0.001	45.360	0.002	0.002	0.000	0.000	0.000	0.000
127	A	160	GLN	0	-0.041	-0.017	48.279	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.036	0.018	47.237	0.000	0.000	0.000	0.000	0.000	0.000
129	A	162	LEU	0	-0.004	-0.006	45.504	0.001	0.001	0.000	0.000	0.000	0.000
130	A	163	ASN	0	-0.055	-0.014	49.488	0.000	0.000	0.000	0.000	0.000	0.000
131	A	164	ALA	0	0.040	0.036	52.762	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	PHE	0	0.009	-0.014	50.614	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	GLY	0	-0.060	-0.029	52.776	0.001	0.001	0.000	0.000	0.000	0.000
134	A	167	SER	0	-0.075	-0.049	54.142	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	GLY	0	0.003	0.009	56.283	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	ASP	-1	-0.823	-0.879	57.089	0.006	0.006	0.000	0.000	0.000	0.000
137	A	170	TYR	0	0.034	-0.017	53.185	0.000	0.000	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.024	-0.006	53.613	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	172	ALA	0	0.001	-0.003	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	ALA	0	-0.028	-0.021	50.872	0.000	0.000	0.000	0.000	0.000	0.000
141	A	174	ILE	0	-0.015	-0.011	49.689	0.000	0.000	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.034	0.030	49.365	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	176	PHE	0	-0.047	-0.036	48.983	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	LEU	0	0.005	-0.015	44.894	0.000	0.000	0.000	0.000	0.000	0.000
145	A	178	ASP	-1	-0.848	-0.914	44.733	0.002	0.002	0.000	0.000	0.000	0.000
146	A	179	LYS	1	0.858	0.923	44.758	0.002	0.002	0.000	0.000	0.000	0.000
147	A	180	ILE	0	-0.002	-0.003	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	LEU	0	-0.050	-0.032	40.133	0.000	0.000	0.000	0.000	0.000	0.000
149	A	182	GLU	-1	-0.905	-0.938	39.996	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	183	VAL	0	-0.071	-0.036	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	184	CYS	0	-0.069	-0.019	36.326	0.000	0.000	0.000	0.000	0.000	0.000
152	A	185	VAL	0	-0.017	-0.009	34.152	0.003	0.003	0.000	0.000	0.000	0.000
153	A	186	TRP	0	-0.022	-0.041	28.413	0.001	0.001	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.699	-0.825	34.173	0.029	0.029	0.000	0.000	0.000	0.000
155	A	188	ALA	0	-0.005	-0.016	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.864	-0.921	36.392	0.041	0.041	0.000	0.000	0.000	0.000
157	A	190	LEU	0	-0.004	-0.008	39.868	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.789	0.902	37.914	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.832	-0.924	39.294	0.035	0.035	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.012	0.010	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	ARG	1	0.858	0.891	43.705	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.004	-0.011	44.876	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.821	-0.896	46.820	0.021	0.021	0.000	0.000	0.000	0.000
164	A	197	CYS	0	-0.038	-0.013	49.051	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	198	PHE	0	0.039	0.008	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	199	ILE	0	-0.060	-0.030	48.408	0.000	0.000	0.000	0.000	0.000	0.000
167	A	200	LYS	1	0.802	0.902	52.293	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	201	GLU	-1	-0.862	-0.941	54.957	0.008	0.008	0.000	0.000	0.000	0.000
169	A	202	GLY	0	-0.001	0.015	56.313	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.815	-0.887	54.067	0.002	0.002	0.000	0.000	0.000	0.000
171	A	204	PRO	0	0.038	-0.002	51.419	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.832	0.870	48.810	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	206	LYS	1	0.819	0.895	48.987	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	207	ALA	0	-0.004	0.016	46.915	0.000	0.000	0.000	0.000	0.000	0.000
175	A	208	ILE	0	-0.015	0.000	44.272	0.002	0.002	0.000	0.000	0.000	0.000
176	A	209	SER	0	0.025	0.000	42.354	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.773	-0.846	40.884	0.009	0.009	0.000	0.000	0.000	0.000
178	A	211	LEU	0	0.029	0.016	40.423	0.003	0.003	0.000	0.000	0.000	0.000
179	A	212	LYS	1	0.848	0.916	36.892	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	213	ALA	0	-0.047	-0.019	36.613	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	ALA	0	0.019	0.005	35.606	0.003	0.003	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.006	-0.021	35.492	0.004	0.004	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.934	0.973	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.067	-0.024	31.216	0.004	0.004	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.803	0.875	30.745	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.077	-0.029	26.663	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	ASP	-1	-0.794	-0.902	28.216	0.092	0.092	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.026	0.017	31.019	0.000	0.000	0.000	0.000	0.000	0.000
189	A	222	THR	0	0.057	0.018	34.441	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	223	GLU	-1	-0.741	-0.830	36.595	0.040	0.040	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.019	0.014	37.040	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	225	PHE	0	0.010	-0.004	33.051	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	226	TYR	0	0.018	-0.004	38.801	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.881	0.945	42.027	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	228	ILE	0	-0.009	0.013	39.723	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	229	SER	0	-0.015	-0.018	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	230	THR	0	-0.016	-0.016	43.791	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.014	0.021	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	232	TYR	0	0.001	-0.017	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	TYR	0	-0.010	-0.001	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	234	GLN	0	-0.012	-0.006	49.671	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	LEU	0	-0.031	-0.012	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.093	0.057	52.410	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	ASP	-1	-0.786	-0.839	47.295	0.007	0.007	0.000	0.000	0.000	0.000
205	A	238	HIS	0	-0.015	-0.045	47.364	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.911	-0.949	43.687	0.007	0.007	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.031	0.021	42.269	0.002	0.002	0.000	0.000	0.000	0.000
208	A	241	SER	0	0.005	0.001	42.420	0.004	0.004	0.000	0.000	0.000	0.000
209	A	242	LEU	0	-0.006	-0.011	42.676	0.004	0.004	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.078	-0.053	38.916	0.003	0.003	0.000	0.000	0.000	0.000
211	A	244	GLU	-1	-0.726	-0.856	38.134	0.028	0.028	0.000	0.000	0.000	0.000
212	A	245	VAL	0	-0.027	-0.016	38.729	0.005	0.005	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.928	0.961	36.583	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.837	-0.878	33.360	0.043	0.043	0.000	0.000	0.000	0.000
215	A	248	CYS	0	-0.024	0.005	34.574	0.003	0.003	0.000	0.000	0.000	0.000
216	A	249	LEU	0	-0.004	-0.025	35.903	0.005	0.005	0.000	0.000	0.000	0.000
217	A	250	LYS	1	0.769	0.867	31.036	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	251	LEU	0	-0.073	-0.006	30.085	0.008	0.008	0.000	0.000	0.000	0.000
219	A	252	ASP	-1	-0.858	-0.952	32.507	0.078	0.078	0.000	0.000	0.000	0.000
220	A	253	GLN	0	-0.074	-0.038	35.050	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.878	-0.927	36.767	0.066	0.066	0.000	0.000	0.000	0.000
222	A	255	HIS	0	0.046	0.033	38.905	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.946	0.953	40.690	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	257	ARG	1	0.789	0.874	43.343	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	259	PHE	0	0.038	0.015	41.285	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	260	ALA	0	-0.050	-0.031	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	261	HIS	0	0.035	0.014	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	262	TYR	0	0.030	0.023	40.751	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	263	LYS	1	0.875	0.928	44.982	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	264	GLN	0	0.000	0.010	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.058	0.027	45.744	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.905	0.963	43.354	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	267	LYS	1	0.823	0.909	47.259	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	268	LEU	0	0.042	0.026	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	269	ASN	0	0.067	0.045	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.899	0.944	47.954	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	271	LEU	0	-0.054	-0.022	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	272	ILE	0	0.068	0.037	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	GLU	-1	-0.891	-0.949	48.622	0.003	0.003	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.081	-0.030	52.101	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	275	ALA	0	0.027	0.012	54.340	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.695	-0.803	54.270	0.000	0.000	0.000	0.000	0.000	0.000
243	A	277	GLU	-1	-0.877	-0.903	51.728	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	278	LEU	0	-0.057	-0.032	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	279	ILE	0	-0.002	0.003	58.726	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	ARG	1	0.800	0.878	51.661	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.906	-0.945	58.196	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	282	GLY	0	0.005	0.013	59.743	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ARG	1	0.754	0.869	59.419	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	284	TYR	0	0.096	0.031	63.311	0.001	0.001	0.000	0.000	0.000	0.000
251	A	285	THR	0	0.036	0.026	65.052	0.000	0.000	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.859	-0.923	62.007	0.004	0.004	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.018	0.002	60.581	0.001	0.001	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.017	0.005	61.581	0.001	0.001	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.012	-0.001	63.509	0.001	0.001	0.000	0.000	0.000	0.000
256	A	290	LYS	1	0.836	0.934	56.169	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	291	TYR	0	0.042	-0.024	57.252	0.002	0.002	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.845	-0.924	60.947	0.009	0.009	0.000	0.000	0.000	0.000
259	A	293	SER	0	-0.066	-0.048	59.345	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	VAL	0	-0.039	-0.002	56.316	0.001	0.001	0.000	0.000	0.000	0.000
261	A	295	MET	0	0.008	0.026	58.526	0.001	0.001	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.850	0.922	61.492	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	297	THR	0	-0.115	-0.083	56.132	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	GLU	-1	-0.852	-0.904	55.001	0.018	0.018	0.000	0.000	0.000	0.000
265	A	299	PRO	0	0.013	0.024	57.783	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	300	SER	0	-0.070	-0.044	58.165	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	-0.063	-0.034	54.551	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	ALA	0	0.057	0.021	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	303	GLU	-1	-0.775	-0.858	55.928	0.005	0.005	0.000	0.000	0.000	0.000
270	A	304	TYR	0	-0.074	-0.057	51.984	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	305	THR	0	-0.038	-0.009	58.451	0.000	0.000	0.000	0.000	0.000	0.000
272	A	306	VAL	0	0.030	0.008	61.779	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.793	0.859	57.386	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	308	SER	0	-0.047	-0.057	59.900	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	309	LYS	1	0.821	0.890	61.312	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.757	-0.841	61.321	0.000	0.000	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.818	0.878	58.831	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	312	ILE	0	-0.005	-0.007	62.478	0.000	0.000	0.000	0.000	0.000	0.000
279	A	313	CYS	0	-0.047	-0.010	65.477	0.000	0.000	0.000	0.000	0.000	0.000
280	A	314	HIS	0	-0.018	-0.020	62.437	0.000	0.000	0.000	0.000	0.000	0.000
281	A	315	CYS	0	-0.067	-0.028	63.892	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	316	PHE	0	0.004	-0.007	66.109	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	SER	0	-0.015	-0.019	68.823	0.000	0.000	0.000	0.000	0.000	0.000
284	A	318	LYS	1	0.761	0.868	65.250	0.003	0.003	0.000	0.000	0.000	0.000
285	A	319	ASP	-1	-0.870	-0.920	68.384	0.000	0.000	0.000	0.000	0.000	0.000
286	A	320	GLU	-1	-0.963	-0.975	70.053	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	321	LYS	1	0.745	0.876	72.147	0.000	0.000	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.078	0.042	74.346	0.000	0.000	0.000	0.000	0.000	0.000
289	A	323	VAL	0	0.034	0.021	76.178	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	GLU	-1	-0.938	-0.987	73.484	0.002	0.002	0.000	0.000	0.000	0.000
291	A	325	ALA	0	0.028	0.014	71.699	0.000	0.000	0.000	0.000	0.000	0.000
292	A	326	ILE	0	0.036	0.016	72.617	0.000	0.000	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.911	0.980	72.191	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.023	-0.018	68.312	0.000	0.000	0.000	0.000	0.000	0.000
295	A	330	SER	0	0.026	-0.004	70.726	0.000	0.000	0.000	0.000	0.000	0.000
296	A	331	GLU	-1	-0.877	-0.917	70.676	0.006	0.006	0.000	0.000	0.000	0.000
297	A	332	VAL	0	-0.008	-0.005	65.816	0.000	0.000	0.000	0.000	0.000	0.000
298	A	333	LEU	0	0.019	0.016	68.270	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLN	0	-0.069	-0.030	70.411	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	MET	0	-0.135	-0.055	66.605	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	GLU	-1	-0.785	-0.863	62.114	0.003	0.003	0.000	0.000	0.000	0.000
302	A	337	PRO	0	-0.017	-0.012	66.796	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ASP	-1	-0.888	-0.935	64.351	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	ASN	0	-0.052	-0.047	63.198	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	340	VAL	0	0.063	0.019	63.610	0.000	0.000	0.000	0.000	0.000	0.000
306	A	341	ASN	0	-0.088	-0.045	60.129	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	342	ALA	0	0.035	-0.004	64.669	0.000	0.000	0.000	0.000	0.000	0.000
308	A	343	LEU	0	-0.002	0.012	67.530	0.000	0.000	0.000	0.000	0.000	0.000
309	A	344	LYS	1	0.797	0.879	63.659	0.006	0.006	0.000	0.000	0.000	0.000
310	A	345	ASP	-1	-0.775	-0.883	65.961	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	346	ARG	1	0.832	0.883	69.361	0.001	0.001	0.000	0.000	0.000	0.000
312	A	347	ALA	0	0.008	0.009	72.387	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.910	-0.943	70.084	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	349	ALA	0	0.004	-0.005	73.290	0.000	0.000	0.000	0.000	0.000	0.000
315	A	350	TYR	0	0.007	-0.024	74.961	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	LEU	0	-0.042	-0.023	74.951	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.048	-0.005	74.164	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.942	-0.974	78.601	0.000	0.000	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-0.956	-0.953	81.320	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.040	0.010	81.017	0.000	0.000	0.000	0.000	0.000	0.000
321	A	356	TYR	0	-0.076	-0.096	80.796	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ASP	-1	-0.916	-0.960	80.705	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	358	GLU	-1	-0.850	-0.943	79.647	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	359	ALA	0	0.005	0.007	76.716	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	ILE	0	-0.107	-0.052	76.011	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	-0.002	0.009	76.519	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	ASP	-1	-0.761	-0.850	73.345	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	363	TYR	0	-0.025	-0.025	70.643	0.000	0.000	0.000	0.000	0.000	0.000
329	A	364	GLU	-1	-0.929	-0.985	71.862	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.021	-0.031	72.251	0.000	0.000	0.000	0.000	0.000	0.000
331	A	366	ALA	0	-0.010	-0.010	68.287	0.000	0.000	0.000	0.000	0.000	0.000
332	A	367	GLN	0	-0.083	-0.049	67.807	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	368	GLU	-1	-0.903	-0.925	68.420	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	369	HIS	0	0.002	0.010	65.286	0.000	0.000	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.088	-0.051	61.928	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	GLU	-1	-0.903	-0.945	64.663	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	372	ASN	0	-0.064	-0.034	61.906	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	ASP	-1	-0.754	-0.858	63.859	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	374	GLN	0	-0.059	-0.046	64.213	0.000	0.000	0.000	0.000	0.000	0.000
340	A	375	GLN	0	0.012	0.006	62.976	0.001	0.001	0.000	0.000	0.000	0.000
341	A	376	ILE	0	0.029	0.035	66.231	0.000	0.000	0.000	0.000	0.000	0.000
342	A	377	ARG	1	0.839	0.895	68.672	0.010	0.010	0.000	0.000	0.000	0.000
343	A	378	GLU	-1	-0.852	-0.927	68.719	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	379	GLY	0	0.006	0.012	71.073	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	LEU	0	0.047	0.027	72.746	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.829	-0.884	73.689	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	382	LYS	1	0.773	0.868	71.013	0.008	0.008	0.000	0.000	0.000	0.000
348	A	383	ALA	0	0.084	0.053	76.865	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	GLN	0	0.054	0.027	78.734	0.000	0.000	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.883	0.944	77.725	0.007	0.007	0.000	0.000	0.000	0.000
351	A	386	LEU	0	-0.001	-0.010	79.976	0.000	0.000	0.000	0.000	0.000	0.000
352	A	387	LEU	0	0.086	0.071	82.863	0.000	0.000	0.000	0.000	0.000	0.000
353	A	388	LYS	1	0.908	0.962	83.709	0.006	0.006	0.000	0.000	0.000	0.000
354	A	389	GLN	0	-0.107	-0.059	84.519	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	SER	0	-0.051	-0.023	86.907	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	GLN	0	0.045	0.027	88.439	0.000	0.000	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.806	0.893	90.779	0.005	0.005	0.000	0.000	0.000	0.000
358	A	393	ARG	1	0.892	0.920	92.665	0.003	0.003	0.000	0.000	0.000	0.000
359	A	394	ASP	-1	-0.781	-0.866	92.931	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	395	TYR	0	0.088	0.051	95.772	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	TYR	0	-0.005	-0.013	95.150	0.000	0.000	0.000	0.000	0.000	0.000
362	A	397	LYS	1	0.877	0.931	90.413	0.004	0.004	0.000	0.000	0.000	0.000
363	A	398	ILE	0	0.015	0.014	95.291	0.000	0.000	0.000	0.000	0.000	0.000
364	A	399	LEU	0	-0.013	-0.001	97.665	0.000	0.000	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.018	-0.005	98.001	0.000	0.000	0.000	0.000	0.000	0.000
366	A	401	VAL	0	0.031	0.018	94.788	0.000	0.000	0.000	0.000	0.000	0.000
367	A	402	LYS	1	0.889	0.931	90.092	0.005	0.005	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.898	0.922	90.791	0.005	0.005	0.000	0.000	0.000	0.000
369	A	404	ASN	0	0.045	0.028	94.244	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	ALA	0	-0.034	0.006	96.791	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	LYS	1	0.990	0.988	96.274	0.005	0.005	0.000	0.000	0.000	0.000
372	A	407	LYS	1	0.956	0.969	101.420	0.005	0.005	0.000	0.000	0.000	0.000
373	A	408	GLN	0	0.081	0.038	105.268	0.000	0.000	0.000	0.000	0.000	0.000
374	A	409	GLU	-1	-0.888	-0.941	100.125	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	410	ILE	0	0.098	0.044	101.581	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	ILE	0	0.013	0.013	104.308	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	LYS	1	0.872	0.925	105.946	0.003	0.003	0.000	0.000	0.000	0.000
378	A	413	ALA	0	-0.007	0.011	102.990	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TYR	0	0.071	0.024	104.945	0.000	0.000	0.000	0.000	0.000	0.000
380	A	415	ARG	1	0.931	0.968	107.090	0.003	0.003	0.000	0.000	0.000	0.000
381	A	416	LYS	1	0.943	0.988	104.124	0.002	0.002	0.000	0.000	0.000	0.000
382	A	417	LEU	0	0.046	0.017	102.288	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	ALA	0	0.019	0.007	106.650	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	LEU	0	-0.002	-0.004	109.459	0.000	0.000	0.000	0.000	0.000	0.000
385	A	420	GLN	0	-0.027	-0.020	105.291	0.000	0.000	0.000	0.000	0.000	0.000
386	A	421	TRP	0	0.028	-0.003	101.975	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	HIS	0	0.005	0.015	108.005	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	PRO	0	0.023	0.000	110.330	0.000	0.000	0.000	0.000	0.000	0.000
389	A	424	ASP	-1	-0.839	-0.916	112.191	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	425	ASN	0	-0.086	-0.046	111.388	0.000	0.000	0.000	0.000	0.000	0.000
391	A	426	PHE	0	-0.045	-0.015	106.732	0.000	0.000	0.000	0.000	0.000	0.000
392	A	427	GLN	0	-0.035	-0.031	111.644	0.000	0.000	0.000	0.000	0.000	0.000
393	A	428	ASN	0	-0.021	-0.011	107.266	0.000	0.000	0.000	0.000	0.000	0.000
394	A	429	GLU	-1	-0.795	-0.895	110.125	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	430	GLU	-1	-0.823	-0.891	104.122	0.000	0.000	0.000	0.000	0.000	0.000
396	A	431	GLU	-1	-0.841	-0.917	105.190	0.000	0.000	0.000	0.000	0.000	0.000
397	A	432	LYS	1	0.847	0.921	106.584	0.000	0.000	0.000	0.000	0.000	0.000
398	A	433	LYS	1	0.876	0.920	106.907	0.001	0.001	0.000	0.000	0.000	0.000
399	A	434	LYS	1	0.768	0.881	101.576	0.000	0.000	0.000	0.000	0.000	0.000
400	A	435	ALA	0	0.000	0.006	104.321	0.000	0.000	0.000	0.000	0.000	0.000
401	A	436	GLU	-1	-0.769	-0.874	106.490	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	437	LYS	1	0.845	0.913	102.730	0.001	0.001	0.000	0.000	0.000	0.000
403	A	438	LYS	1	0.984	1.006	98.644	0.001	0.001	0.000	0.000	0.000	0.000
404	A	439	PHE	0	-0.007	0.006	103.940	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	ILE	0	0.013	0.006	105.901	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	ASP	-1	-0.822	-0.888	101.295	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	442	ILE	0	-0.060	-0.034	103.762	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	ALA	0	-0.029	-0.017	105.227	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	ALA	0	0.025	0.011	104.560	0.000	0.000	0.000	0.000	0.000	0.000
410	A	445	ALA	0	-0.016	-0.015	102.428	0.000	0.000	0.000	0.000	0.000	0.000
411	A	446	LYS	1	0.807	0.890	103.736	0.004	0.004	0.000	0.000	0.000	0.000
412	A	447	GLU	-1	-0.938	-0.963	106.682	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	448	VAL	0	0.040	0.041	101.605	0.000	0.000	0.000	0.000	0.000	0.000
414	A	449	LEU	0	-0.091	-0.032	100.248	0.000	0.000	0.000	0.000	0.000	0.000
415	A	450	SER	0	-0.044	-0.051	104.263	0.000	0.000	0.000	0.000	0.000	0.000
416	A	451	ASP	-1	-0.914	-0.961	105.822	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	452	PRO	0	-0.014	0.007	105.091	0.000	0.000	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.892	-0.951	103.140	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	454	MET	0	-0.043	-0.005	99.209	0.000	0.000	0.000	0.000	0.000	0.000
420	A	455	ARG	1	0.912	0.967	92.323	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:MET)