FMO DATABASE

FMODB ID: 667VZ

Calculation Name: 2E00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E00

Chain ID: A

ChEMBL ID:

UniProt ID: Q01532

Base Structure: X-ray

Registration Date: 2023-03-13

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	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8685593.726093
FMO2-HF: Nuclear repulsion	8502533.629834
FMO2-HF: Total energy	-183060.096259
FMO2-MP2: Total energy	-183596.635426

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:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-7.639	-2.443	1.749	-2.086	-4.859	0.007

Interaction energy analysis for fragmet #1(A:-3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / 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	-1	GLY	0	0.039	0.032	3.274	-3.531	-1.567	0.012	-0.826	-1.151	0.004
4	A	0	ALA	0	0.032	0.018	2.840	-0.912	-0.109	0.174	-0.252	-0.724	0.000
5	A	1	MET	0	0.007	0.020	2.721	-2.673	-0.427	1.564	-0.996	-2.814	0.003
6	A	2	SER	0	-0.037	-0.034	5.490	-0.503	-0.320	-0.001	-0.012	-0.170	0.000
7	A	3	SER	0	-0.064	-0.040	7.536	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.049	-0.017	7.256	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.023	-0.011	9.523	0.099	0.099	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.851	-0.929	9.673	-0.637	-0.637	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.065	0.009	11.515	0.081	0.081	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.066	0.040	12.924	0.063	0.063	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.921	0.977	10.400	0.262	0.262	0.000	0.000	0.000	0.000
14	A	10	ILE	0	0.024	0.018	15.412	0.038	0.038	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.044	-0.027	17.367	0.048	0.048	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.051	-0.034	17.561	0.025	0.025	0.000	0.000	0.000	0.000
17	A	13	TRP	0	0.008	-0.008	16.060	0.004	0.004	0.000	0.000	0.000	0.000
18	A	14	ASN	0	-0.012	0.004	21.389	0.023	0.023	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.942	0.972	23.142	0.123	0.123	0.000	0.000	0.000	0.000
20	A	16	GLU	-1	-0.935	-0.963	23.514	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.021	0.008	23.256	0.006	0.006	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.034	-0.026	27.433	0.007	0.007	0.000	0.000	0.000	0.000
23	A	19	SER	0	-0.103	-0.048	29.186	0.006	0.006	0.000	0.000	0.000	0.000
24	A	20	ASP	-1	-0.777	-0.891	31.037	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	21	LEU	0	0.018	-0.003	32.736	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	22	THR	0	-0.030	-0.009	34.944	0.000	0.000	0.000	0.000	0.000	0.000
27	A	23	HIS	0	0.016	0.013	28.145	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	24	GLN	0	-0.002	0.000	32.822	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	25	LEU	0	-0.011	0.007	34.186	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.029	0.006	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	27	THR	0	0.037	0.011	30.380	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.070	-0.019	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	29	VAL	0	0.010	-0.001	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.013	-0.020	33.080	0.000	0.000	0.000	0.000	0.000	0.000
35	A	31	LYS	1	0.822	0.919	31.073	0.092	0.092	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.062	-0.022	34.880	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	33	TYR	0	-0.027	-0.015	38.517	0.002	0.002	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.004	-0.003	37.837	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.059	0.025	35.584	0.003	0.003	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.845	-0.903	37.742	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	37	ASP	-1	-0.909	-0.957	40.746	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.071	-0.035	39.639	0.003	0.003	0.000	0.000	0.000	0.000
43	A	39	LEU	0	-0.005	-0.005	36.978	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.007	0.025	41.669	0.004	0.004	0.000	0.000	0.000	0.000
45	A	41	ASN	0	0.032	0.006	44.914	0.000	0.000	0.000	0.000	0.000	0.000
46	A	42	LYS	1	1.014	0.983	46.672	0.033	0.033	0.000	0.000	0.000	0.000
47	A	43	THR	0	0.030	0.025	49.691	0.001	0.001	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.681	0.812	46.630	0.015	0.015	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.028	0.004	49.893	0.001	0.001	0.000	0.000	0.000	0.000
50	A	46	GLN	0	-0.036	-0.012	51.470	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	LYS	1	0.868	0.935	51.645	0.015	0.015	0.000	0.000	0.000	0.000
52	A	48	GLN	0	0.006	-0.005	49.653	0.001	0.001	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.867	-0.878	52.989	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	50	ASN	0	-0.019	-0.018	54.932	0.001	0.001	0.000	0.000	0.000	0.000
55	A	51	ARG	1	0.779	0.838	54.827	0.018	0.018	0.000	0.000	0.000	0.000
56	A	52	VAL	0	0.008	0.020	59.866	0.000	0.000	0.000	0.000	0.000	0.000
57	A	53	PHE	0	-0.006	-0.020	56.768	0.000	0.000	0.000	0.000	0.000	0.000
58	A	54	ASN	0	0.019	0.014	61.964	0.000	0.000	0.000	0.000	0.000	0.000
59	A	55	THR	0	-0.012	0.006	61.500	0.001	0.001	0.000	0.000	0.000	0.000
60	A	56	VAL	0	-0.024	-0.017	61.892	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	57	VAL	0	-0.011	0.011	62.582	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	SER	0	-0.024	-0.052	65.251	0.000	0.000	0.000	0.000	0.000	0.000
63	A	59	THR	0	-0.064	-0.021	67.496	0.000	0.000	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.890	-0.941	65.917	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.054	-0.059	61.369	0.000	0.000	0.000	0.000	0.000	0.000
66	A	62	THR	0	-0.067	0.002	63.970	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	PRO	0	0.042	-0.003	64.577	0.001	0.001	0.000	0.000	0.000	0.000
68	A	64	VAL	0	0.045	0.017	58.944	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.028	0.028	58.422	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	66	ASN	0	-0.011	-0.039	55.150	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.050	0.045	49.482	0.001	0.001	0.000	0.000	0.000	0.000
72	A	68	LYS	1	0.910	0.966	53.595	0.026	0.026	0.000	0.000	0.000	0.000
73	A	69	SER	0	-0.024	-0.007	49.518	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	SER	0	0.005	0.012	49.694	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.016	-0.004	47.537	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.787	0.845	48.445	0.025	0.025	0.000	0.000	0.000	0.000
77	A	73	CYS	0	-0.026	0.035	48.092	0.002	0.002	0.000	0.000	0.000	0.000
78	A	74	TRP	0	0.022	-0.014	49.753	0.002	0.002	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.026	0.027	51.745	0.001	0.001	0.000	0.000	0.000	0.000
80	A	76	PHE	0	-0.005	0.003	54.619	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.015	0.019	53.533	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.002	-0.004	55.322	0.001	0.001	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.029	-0.039	56.899	0.001	0.001	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.008	-0.027	57.321	0.001	0.001	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.006	0.000	58.627	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	LEU	0	0.004	0.004	60.647	0.001	0.001	0.000	0.000	0.000	0.000
87	A	83	ARG	1	0.802	0.902	61.734	0.015	0.015	0.000	0.000	0.000	0.000
88	A	84	LEU	0	0.019	0.005	63.084	0.000	0.000	0.000	0.000	0.000	0.000
89	A	85	ASN	0	-0.026	-0.021	65.667	0.001	0.001	0.000	0.000	0.000	0.000
90	A	86	VAL	0	0.005	0.005	68.326	0.000	0.000	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.039	-0.012	66.804	0.000	0.000	0.000	0.000	0.000	0.000
92	A	88	SER	0	-0.010	-0.007	70.518	0.000	0.000	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.874	-0.911	72.332	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.045	-0.024	73.843	0.000	0.000	0.000	0.000	0.000	0.000
95	A	91	ASN	0	-0.002	0.008	75.304	0.000	0.000	0.000	0.000	0.000	0.000
96	A	92	LEU	0	0.027	0.019	71.952	0.000	0.000	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.872	0.930	72.355	0.014	0.014	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.896	-0.941	68.851	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	95	PHE	0	0.061	0.020	67.434	0.000	0.000	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.789	-0.859	62.369	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	97	LEU	0	0.034	0.030	63.170	0.000	0.000	0.000	0.000	0.000	0.000
102	A	98	SER	0	-0.030	-0.053	63.162	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	99	GLN	0	0.003	-0.017	57.895	0.000	0.000	0.000	0.000	0.000	0.000
104	A	100	ALA	0	-0.012	-0.003	58.506	0.000	0.000	0.000	0.000	0.000	0.000
105	A	101	TYR	0	-0.009	-0.029	59.622	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	102	LEU	0	0.014	0.000	57.605	0.000	0.000	0.000	0.000	0.000	0.000
107	A	103	PHE	0	-0.018	-0.014	51.684	0.000	0.000	0.000	0.000	0.000	0.000
108	A	104	PHE	0	0.004	0.008	55.515	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	105	TYR	0	0.060	0.015	56.950	0.000	0.000	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.759	-0.876	51.734	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.798	0.897	49.826	0.027	0.027	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.029	0.009	52.597	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	109	GLU	-1	-0.778	-0.862	54.242	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.793	0.877	48.175	0.022	0.022	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.014	0.002	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	ASN	0	0.015	0.009	50.376	0.000	0.000	0.000	0.000	0.000	0.000
117	A	113	TYR	0	-0.076	-0.051	46.532	0.001	0.001	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.001	-0.017	42.874	0.001	0.001	0.000	0.000	0.000	0.000
119	A	115	LEU	0	0.010	0.006	46.796	0.000	0.000	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.807	-0.883	48.740	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	117	GLN	0	-0.003	0.015	44.225	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	ILE	0	-0.020	0.011	42.622	0.000	0.000	0.000	0.000	0.000	0.000
123	A	119	VAL	0	-0.008	-0.006	44.891	0.001	0.001	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.034	-0.023	46.152	0.001	0.001	0.000	0.000	0.000	0.000
125	A	121	SER	0	-0.048	-0.029	40.759	0.001	0.001	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.031	-0.024	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	123	ASP	-1	-0.893	-0.939	41.078	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.027	-0.005	37.024	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	125	ASP	-1	-0.816	-0.892	34.312	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	126	ILE	0	-0.018	-0.020	35.372	0.000	0.000	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.918	-0.950	31.089	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	128	SER	0	-0.005	-0.001	31.564	0.000	0.000	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.951	0.961	28.789	0.018	0.018	0.000	0.000	0.000	0.000
134	A	130	LEU	0	-0.007	-0.001	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.056	0.032	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	132	GLN	0	-0.025	-0.021	32.746	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.009	-0.011	34.959	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.024	-0.010	36.622	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	LEU	0	-0.002	0.003	38.217	0.000	0.000	0.000	0.000	0.000	0.000
140	A	136	ALA	0	0.004	0.021	36.658	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.036	-0.037	38.522	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	138	PRO	0	0.039	0.035	41.683	0.002	0.002	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.006	-0.017	44.661	0.001	0.001	0.000	0.000	0.000	0.000
144	A	140	GLU	-1	-0.938	-0.963	42.765	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.721	-0.832	45.858	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	142	GLY	0	0.054	0.034	46.202	0.002	0.002	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.030	0.014	47.244	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	GLN	0	0.035	0.006	45.664	0.001	0.001	0.000	0.000	0.000	0.000
149	A	145	TYR	0	0.069	0.018	49.130	0.000	0.000	0.000	0.000	0.000	0.000
150	A	146	SER	0	0.038	0.015	50.404	0.000	0.000	0.000	0.000	0.000	0.000
151	A	147	MET	0	0.003	0.032	47.929	0.000	0.000	0.000	0.000	0.000	0.000
152	A	148	PHE	0	0.016	0.012	52.493	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.018	0.002	55.223	0.000	0.000	0.000	0.000	0.000	0.000
154	A	150	ASN	0	-0.013	0.012	53.083	0.001	0.001	0.000	0.000	0.000	0.000
155	A	151	LEU	0	-0.049	-0.009	54.666	0.000	0.000	0.000	0.000	0.000	0.000
156	A	152	VAL	0	0.023	0.008	58.358	0.000	0.000	0.000	0.000	0.000	0.000
157	A	153	LYS	1	0.828	0.897	58.185	0.004	0.004	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.830	0.914	59.069	0.011	0.011	0.000	0.000	0.000	0.000
159	A	155	TYR	0	-0.047	-0.076	59.051	0.000	0.000	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.014	0.040	63.700	0.000	0.000	0.000	0.000	0.000	0.000
161	A	157	LEU	0	-0.058	-0.047	61.841	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	ILE	0	0.034	0.024	65.481	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	PRO	0	0.029	0.019	66.422	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	LYS	1	0.815	0.891	62.087	0.018	0.018	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.877	-0.922	66.708	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	162	LEU	0	-0.041	-0.016	69.489	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	TYR	0	-0.037	-0.045	61.761	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	GLY	0	0.062	0.058	64.159	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.835	-0.907	58.864	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.025	-0.006	61.184	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.060	0.038	59.718	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	168	TYR	0	0.046	0.021	53.387	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.015	-0.011	54.724	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	170	THR	0	-0.016	-0.010	54.357	0.000	0.000	0.000	0.000	0.000	0.000
175	A	171	THR	0	-0.038	-0.024	54.948	0.000	0.000	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.009	-0.007	51.713	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	173	SER	0	-0.016	-0.010	49.943	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	174	ARG	1	0.949	0.977	44.250	0.049	0.049	0.000	0.000	0.000	0.000
179	A	175	LYS	1	0.986	0.992	47.606	0.044	0.044	0.000	0.000	0.000	0.000
180	A	176	TRP	0	0.080	0.033	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	ASN	0	0.067	0.028	46.906	0.002	0.002	0.000	0.000	0.000	0.000
182	A	178	SER	0	-0.036	-0.006	45.303	0.000	0.000	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.017	-0.012	46.582	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	180	LEU	0	0.040	0.028	49.461	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	THR	0	0.023	0.008	43.195	0.001	0.001	0.000	0.000	0.000	0.000
186	A	182	THR	0	-0.064	-0.045	45.013	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.825	0.898	46.060	0.030	0.030	0.000	0.000	0.000	0.000
188	A	184	LEU	0	0.004	0.013	46.738	0.001	0.001	0.000	0.000	0.000	0.000
189	A	185	ARG	1	0.845	0.915	39.972	0.047	0.047	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.786	-0.861	44.437	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	187	PHE	0	-0.003	-0.026	46.739	0.001	0.001	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.022	0.011	43.754	0.002	0.002	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.943	-0.962	43.237	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.043	-0.030	44.968	0.002	0.002	0.000	0.000	0.000	0.000
195	A	191	LEU	0	-0.006	-0.009	47.687	0.002	0.002	0.000	0.000	0.000	0.000
196	A	192	ARG	1	0.884	0.926	39.412	0.025	0.025	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.024	-0.016	45.594	0.001	0.001	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.014	0.014	46.843	0.001	0.001	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.007	-0.015	47.426	0.001	0.001	0.000	0.000	0.000	0.000
200	A	196	LYS	1	0.858	0.951	42.778	0.026	0.026	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.898	-0.936	47.192	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.758	0.880	50.625	0.013	0.013	0.000	0.000	0.000	0.000
203	A	199	SER	0	0.012	-0.011	51.022	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.013	-0.023	50.985	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	201	ASP	-1	-0.891	-0.925	52.853	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.759	-0.861	55.724	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.011	0.003	57.475	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	204	ILE	0	-0.021	-0.007	55.904	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	205	ILE	0	-0.007	0.000	52.102	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	206	VAL	0	0.004	-0.002	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	207	THR	0	-0.015	-0.016	57.961	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	LEU	0	-0.020	-0.001	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.868	0.893	52.346	0.011	0.011	0.000	0.000	0.000	0.000
214	A	210	GLU	-1	-0.935	-0.950	55.438	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	211	GLN	0	-0.026	-0.024	57.774	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	MET	0	-0.027	0.001	51.086	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	213	GLN	0	-0.009	-0.013	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	214	ARG	1	0.965	0.991	56.964	0.017	0.017	0.000	0.000	0.000	0.000
219	A	215	GLU	-1	-0.822	-0.902	55.485	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.016	-0.011	52.234	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	PHE	0	0.019	-0.001	55.587	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.867	0.929	58.198	0.024	0.024	0.000	0.000	0.000	0.000
223	A	219	LEU	0	-0.012	-0.007	53.825	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	220	MET	0	-0.080	-0.032	55.296	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	221	SER	0	-0.056	-0.028	57.533	0.000	0.000	0.000	0.000	0.000	0.000
226	A	222	LEU	0	-0.019	0.001	58.422	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	PHE	0	-0.088	-0.053	55.100	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	224	MET	0	-0.076	-0.036	58.024	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.845	-0.897	60.810	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	226	ILE	0	-0.015	0.014	63.317	0.000	0.000	0.000	0.000	0.000	0.000
231	A	227	PRO	0	-0.035	-0.028	62.987	0.000	0.000	0.000	0.000	0.000	0.000
232	A	228	PRO	0	-0.003	-0.001	66.055	0.000	0.000	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.019	0.010	69.170	0.000	0.000	0.000	0.000	0.000	0.000
234	A	230	GLN	0	-0.029	-0.034	68.370	0.000	0.000	0.000	0.000	0.000	0.000
235	A	231	PRO	0	0.039	0.012	65.724	0.000	0.000	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.020	-0.021	68.359	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	GLU	-1	-0.858	-0.900	71.717	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	234	GLN	0	0.016	-0.014	73.183	0.000	0.000	0.000	0.000	0.000	0.000
239	A	235	PHE	0	0.036	0.023	71.225	0.000	0.000	0.000	0.000	0.000	0.000
240	A	236	THR	0	-0.022	-0.030	75.234	0.001	0.001	0.000	0.000	0.000	0.000
241	A	237	TRP	0	-0.045	-0.046	72.748	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.923	-0.951	76.249	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	239	TYR	0	0.001	-0.005	75.705	0.000	0.000	0.000	0.000	0.000	0.000
244	A	240	VAL	0	0.010	-0.003	77.141	0.000	0.000	0.000	0.000	0.000	0.000
245	A	241	ASP	-1	-0.772	-0.850	77.078	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	242	LYS	1	0.871	0.912	74.712	0.009	0.009	0.000	0.000	0.000	0.000
247	A	243	ASP	-1	-0.912	-0.945	78.617	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.796	0.896	80.139	0.011	0.011	0.000	0.000	0.000	0.000
249	A	245	LYN	0	0.021	0.038	82.576	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	ILE	0	0.027	-0.004	81.774	0.000	0.000	0.000	0.000	0.000	0.000
251	A	247	HIS	1	0.778	0.875	80.047	0.009	0.009	0.000	0.000	0.000	0.000
252	A	248	THR	0	0.077	0.032	80.167	0.000	0.000	0.000	0.000	0.000	0.000
253	A	249	ILE	0	-0.043	-0.004	75.604	0.000	0.000	0.000	0.000	0.000	0.000
254	A	250	LYS	1	0.894	0.944	77.667	0.007	0.007	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.026	-0.045	74.212	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	THR	0	0.037	0.039	72.434	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	PRO	0	0.031	0.024	67.436	0.000	0.000	0.000	0.000	0.000	0.000
258	A	254	LEU	0	0.006	0.006	65.617	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-0.839	-0.867	68.783	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	256	PHE	0	0.008	-0.002	68.542	0.000	0.000	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.015	0.003	65.597	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.011	0.012	67.436	0.000	0.000	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.839	0.914	69.303	0.006	0.006	0.000	0.000	0.000	0.000
264	A	260	TYR	0	0.030	0.003	71.413	0.000	0.000	0.000	0.000	0.000	0.000
265	A	261	ALA	0	-0.019	-0.001	65.977	0.000	0.000	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.769	0.880	66.789	0.006	0.006	0.000	0.000	0.000	0.000
267	A	263	LEU	0	-0.020	-0.006	61.185	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	ASP	-1	-0.764	-0.874	64.817	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	265	PRO	0	-0.045	-0.052	61.263	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.055	-0.032	60.432	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	THR	0	-0.062	-0.044	61.340	0.001	0.001	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.042	0.003	57.143	0.001	0.001	0.000	0.000	0.000	0.000
273	A	269	VAL	0	0.025	0.018	54.556	0.000	0.000	0.000	0.000	0.000	0.000
274	A	270	SER	0	-0.017	-0.005	49.904	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	271	LEU	0	-0.009	0.004	49.859	0.001	0.001	0.000	0.000	0.000	0.000
276	A	272	ILE	0	-0.011	-0.023	43.079	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	273	ASN	0	0.003	0.014	43.019	0.001	0.001	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.709	-0.850	38.473	0.003	0.003	0.000	0.000	0.000	0.000
279	A	275	PRO	0	-0.038	-0.034	37.913	0.002	0.002	0.000	0.000	0.000	0.000
280	A	276	ARG	1	0.667	0.793	34.483	0.002	0.002	0.000	0.000	0.000	0.000
281	A	277	HIS	0	-0.040	-0.027	36.656	0.006	0.006	0.000	0.000	0.000	0.000
282	A	278	PRO	0	0.030	0.021	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	279	TYR	0	0.046	0.016	42.268	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	280	GLY	0	-0.001	-0.003	45.510	0.002	0.002	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.826	0.911	44.484	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	282	LEU	0	0.054	0.028	46.774	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	283	ILE	0	-0.042	-0.011	41.596	0.001	0.001	0.000	0.000	0.000	0.000
288	A	284	LYS	1	0.945	0.977	43.824	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	285	ILE	0	-0.033	-0.004	40.900	0.001	0.001	0.000	0.000	0.000	0.000
290	A	286	ASP	-1	-0.885	-0.960	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	287	ARG	1	0.896	0.923	41.516	0.007	0.007	0.000	0.000	0.000	0.000
292	A	288	LEU	0	-0.004	0.032	43.025	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	289	GLY	0	0.029	0.009	45.075	0.002	0.002	0.000	0.000	0.000	0.000
294	A	290	ASN	0	-0.044	-0.034	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	291	VAL	0	0.006	0.015	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	292	LEU	0	-0.009	-0.008	51.612	0.001	0.001	0.000	0.000	0.000	0.000
297	A	293	GLY	0	-0.009	-0.005	52.946	0.000	0.000	0.000	0.000	0.000	0.000
298	A	294	GLY	0	-0.009	0.014	53.926	0.001	0.001	0.000	0.000	0.000	0.000
299	A	295	ASP	-1	-0.861	-0.913	53.494	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	296	ALA	0	0.023	0.005	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	VAL	0	-0.028	-0.011	45.767	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	ILE	0	-0.024	-0.018	46.914	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	TYR	0	-0.046	-0.053	43.417	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.004	0.019	47.667	0.002	0.002	0.000	0.000	0.000	0.000
305	A	301	ASN	0	-0.005	-0.009	42.240	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	302	VAL	0	0.009	0.009	46.339	0.002	0.002	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.758	-0.857	45.888	0.009	0.009	0.000	0.000	0.000	0.000
308	A	304	ASN	0	0.056	-0.004	43.832	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	305	GLU	-1	-0.860	-0.877	47.670	0.008	0.008	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.026	-0.040	50.608	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	307	LEU	0	-0.032	-0.013	47.313	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	308	SER	0	0.017	-0.021	50.409	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	309	LYS	1	0.854	0.915	52.738	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	310	LEU	0	-0.017	-0.006	53.855	0.000	0.000	0.000	0.000	0.000	0.000
315	A	311	VAL	0	-0.002	0.011	52.978	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	312	VAL	0	0.018	0.002	56.161	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	313	LYS	1	0.896	0.960	58.772	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	314	ARG	1	0.807	0.903	57.965	0.004	0.004	0.000	0.000	0.000	0.000
319	A	315	LEU	0	-0.009	-0.008	57.888	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	316	GLN	0	-0.023	-0.009	61.763	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	ASN	0	-0.118	-0.050	63.099	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	ASN	0	0.004	0.022	65.351	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	319	LYS	1	0.909	0.963	62.088	0.003	0.003	0.000	0.000	0.000	0.000
324	A	320	ALA	0	0.049	0.025	59.408	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	VAL	0	-0.001	-0.016	54.546	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	PHE	0	0.005	0.017	50.457	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	323	PHE	0	0.014	-0.018	48.490	0.001	0.001	0.000	0.000	0.000	0.000
328	A	324	GLY	0	0.045	0.033	46.764	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	325	SER	0	-0.013	-0.026	44.058	0.001	0.001	0.000	0.000	0.000	0.000
330	A	326	HIS	0	0.074	0.069	35.830	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	THR	0	-0.034	0.023	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	328	PRO	0	0.026	-0.017	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	329	LYS	1	0.872	0.925	34.037	0.034	0.034	0.000	0.000	0.000	0.000
334	A	330	PHE	0	0.014	0.010	36.822	0.003	0.003	0.000	0.000	0.000	0.000
335	A	331	MET	0	0.015	0.007	42.121	0.002	0.002	0.000	0.000	0.000	0.000
336	A	332	ASP	-1	-0.778	-0.859	44.947	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	333	LYS	1	0.905	0.949	45.567	0.036	0.036	0.000	0.000	0.000	0.000
338	A	334	LYS	1	0.913	0.977	49.254	0.032	0.032	0.000	0.000	0.000	0.000
339	A	335	THR	0	-0.034	-0.053	50.377	0.002	0.002	0.000	0.000	0.000	0.000
340	A	336	GLY	0	0.050	0.032	51.242	0.002	0.002	0.000	0.000	0.000	0.000
341	A	337	VAL	0	-0.025	-0.006	49.034	0.002	0.002	0.000	0.000	0.000	0.000
342	A	338	MET	0	-0.016	0.008	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	339	ASP	-1	-0.725	-0.870	45.995	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	340	ILE	0	0.018	0.002	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	341	GLU	-1	-0.865	-0.913	41.220	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	342	LEU	0	-0.058	-0.013	43.372	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	TRP	0	0.037	0.028	40.785	0.000	0.000	0.000	0.000	0.000	0.000
348	A	344	ASN	0	-0.022	-0.025	41.135	0.003	0.003	0.000	0.000	0.000	0.000
349	A	345	TYR	0	-0.001	-0.038	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	346	PRO	0	0.020	0.012	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	347	ALA	0	-0.032	-0.001	36.872	0.000	0.000	0.000	0.000	0.000	0.000
352	A	348	ILE	0	-0.031	-0.010	33.415	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	349	GLY	0	-0.008	-0.001	32.741	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	350	TYR	0	-0.033	-0.007	29.674	0.002	0.002	0.000	0.000	0.000	0.000
355	A	351	ASN	0	-0.009	-0.022	31.712	0.004	0.004	0.000	0.000	0.000	0.000
356	A	352	LEU	0	0.017	-0.002	30.565	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	353	PRO	0	0.021	0.014	29.507	0.002	0.002	0.000	0.000	0.000	0.000
358	A	354	GLN	0	-0.002	0.008	27.658	0.001	0.001	0.000	0.000	0.000	0.000
359	A	355	GLN	0	0.059	0.019	31.254	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	356	LYS	1	0.852	0.918	33.628	0.001	0.001	0.000	0.000	0.000	0.000
361	A	357	ALA	0	0.031	0.018	34.297	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	358	SER	0	0.008	-0.015	29.678	0.000	0.000	0.000	0.000	0.000	0.000
363	A	359	ARG	1	0.846	0.923	30.498	0.005	0.005	0.000	0.000	0.000	0.000
364	A	360	ILE	0	-0.037	0.002	32.175	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	361	ARG	1	0.889	0.939	29.641	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	362	TYR	0	-0.067	-0.039	23.680	0.001	0.001	0.000	0.000	0.000	0.000
367	A	363	HIS	0	-0.041	-0.010	28.041	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.821	-0.884	30.154	-0.041	-0.041	0.000	0.000	0.000	0.000
369	A	365	SER	0	-0.078	-0.073	31.700	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	366	LEU	0	0.022	0.000	35.351	0.002	0.002	0.000	0.000	0.000	0.000
371	A	367	MET	0	-0.025	0.005	37.859	0.000	0.000	0.000	0.000	0.000	0.000
372	A	368	THR	0	-0.016	-0.019	39.521	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	369	HIS	0	0.030	-0.015	42.369	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	370	ALA	0	0.048	0.026	46.023	0.002	0.002	0.000	0.000	0.000	0.000
375	A	371	MET	0	-0.094	-0.036	47.603	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	372	LEU	0	0.028	0.010	51.879	0.001	0.001	0.000	0.000	0.000	0.000
377	A	373	ILE	0	0.008	0.026	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	374	THR	0	0.054	0.022	55.854	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	GLY	0	0.058	0.018	58.343	0.000	0.000	0.000	0.000	0.000	0.000
380	A	376	CYS	0	-0.051	0.002	56.862	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	HIS	0	0.048	0.016	57.640	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	VAL	0	-0.003	0.006	57.928	0.000	0.000	0.000	0.000	0.000	0.000
383	A	379	ASP	-1	-0.845	-0.916	58.329	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	380	GLU	-1	-0.899	-0.950	60.124	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	381	THR	0	0.001	0.020	60.847	0.001	0.001	0.000	0.000	0.000	0.000
386	A	382	SER	0	-0.100	-0.079	61.187	0.001	0.001	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.874	0.948	56.497	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	384	LEU	0	0.038	0.020	53.049	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	PRO	0	-0.003	-0.008	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	386	LEU	0	-0.018	-0.004	53.706	0.000	0.000	0.000	0.000	0.000	0.000
391	A	387	ARG	1	0.868	0.935	52.812	0.008	0.008	0.000	0.000	0.000	0.000
392	A	388	TYR	0	-0.023	-0.035	51.207	0.001	0.001	0.000	0.000	0.000	0.000
393	A	389	ARG	1	0.905	0.952	54.484	0.009	0.009	0.000	0.000	0.000	0.000
394	A	390	VAL	0	-0.011	-0.026	51.574	0.001	0.001	0.000	0.000	0.000	0.000
395	A	391	GLU	-1	-0.827	-0.888	54.865	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	392	LEU	0	-0.021	-0.013	49.941	0.000	0.000	0.000	0.000	0.000	0.000
397	A	393	SER	0	-0.006	0.003	53.037	0.001	0.001	0.000	0.000	0.000	0.000
398	A	394	TRP	0	-0.041	-0.037	47.126	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	395	GLY	0	0.002	-0.004	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	396	LYS	1	0.908	0.916	57.069	0.023	0.023	0.000	0.000	0.000	0.000
401	A	397	ASP	-1	-0.856	-0.908	56.987	-0.025	-0.025	0.000	0.000	0.000	0.000
402	A	398	SER	0	-0.026	0.019	52.721	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	399	GLY	0	0.038	0.017	53.100	0.001	0.001	0.000	0.000	0.000	0.000
404	A	400	LYS	1	0.936	0.972	54.158	0.017	0.017	0.000	0.000	0.000	0.000
405	A	401	ASP	-1	-0.884	-0.948	57.647	-0.018	-0.018	0.000	0.000	0.000	0.000
406	A	402	GLY	0	-0.001	-0.002	56.545	0.001	0.001	0.000	0.000	0.000	0.000
407	A	403	LEU	0	-0.048	-0.028	56.146	0.000	0.000	0.000	0.000	0.000	0.000
408	A	404	TYR	0	-0.029	-0.039	49.409	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	405	VAL	0	-0.034	0.000	52.892	0.002	0.002	0.000	0.000	0.000	0.000
410	A	406	MET	0	-0.026	0.005	48.406	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	407	THR	0	0.039	0.012	47.617	0.002	0.002	0.000	0.000	0.000	0.000
412	A	408	GLN	0	0.054	0.022	48.929	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	409	LYS	1	0.862	0.916	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	410	TYR	0	-0.012	-0.024	43.621	0.001	0.001	0.000	0.000	0.000	0.000
415	A	411	PHE	0	0.000	-0.013	44.559	0.000	0.000	0.000	0.000	0.000	0.000
416	A	412	GLU	-1	-0.832	-0.907	44.309	0.002	0.002	0.000	0.000	0.000	0.000
417	A	413	GLU	-1	-0.825	-0.894	39.485	0.002	0.002	0.000	0.000	0.000	0.000
418	A	414	TYR	0	0.003	-0.015	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	415	CYS	0	-0.031	0.027	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	416	PHE	0	0.002	-0.005	38.890	0.002	0.002	0.000	0.000	0.000	0.000
421	A	417	GLN	0	0.051	0.019	44.268	0.001	0.001	0.000	0.000	0.000	0.000
422	A	418	ILE	0	-0.001	0.010	47.431	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	419	VAL	0	-0.031	-0.013	51.186	0.001	0.001	0.000	0.000	0.000	0.000
424	A	420	VAL	0	-0.014	-0.007	54.060	0.000	0.000	0.000	0.000	0.000	0.000
425	A	421	ASP	-1	-0.790	-0.874	57.151	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	422	ILE	0	0.031	-0.002	58.745	0.001	0.001	0.000	0.000	0.000	0.000
427	A	423	ASN	0	-0.024	-0.015	59.989	0.001	0.001	0.000	0.000	0.000	0.000
428	A	424	GLU	-1	-0.820	-0.900	59.945	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	425	LEU	0	0.008	0.008	55.691	0.000	0.000	0.000	0.000	0.000	0.000
430	A	426	PRO	0	0.012	0.020	57.105	0.000	0.000	0.000	0.000	0.000	0.000
431	A	427	LYS	1	1.001	0.989	58.865	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	428	GLU	-1	-0.865	-0.940	56.439	0.010	0.010	0.000	0.000	0.000	0.000
433	A	429	LEU	0	-0.010	-0.015	52.603	0.001	0.001	0.000	0.000	0.000	0.000
434	A	430	ALA	0	0.010	0.002	55.483	0.000	0.000	0.000	0.000	0.000	0.000
435	A	431	SER	0	-0.016	-0.003	57.382	0.000	0.000	0.000	0.000	0.000	0.000
436	A	432	LYS	1	0.810	0.903	50.337	-0.014	-0.014	0.000	0.000	0.000	0.000
437	A	433	PHE	0	0.001	-0.008	52.150	0.000	0.000	0.000	0.000	0.000	0.000
438	A	434	THR	0	-0.010	-0.003	55.818	0.000	0.000	0.000	0.000	0.000	0.000
439	A	435	SER	0	-0.048	-0.012	56.403	0.000	0.000	0.000	0.000	0.000	0.000
440	A	436	GLY	0	0.076	0.032	56.345	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	437	LYS	1	0.888	0.937	50.848	-0.017	-0.017	0.000	0.000	0.000	0.000
442	A	438	GLU	-1	-0.819	-0.909	49.666	0.017	0.017	0.000	0.000	0.000	0.000
443	A	439	GLU	-1	-0.949	-0.947	46.100	0.019	0.019	0.000	0.000	0.000	0.000
444	A	440	PRO	0	-0.009	-0.013	46.174	0.001	0.001	0.000	0.000	0.000	0.000
445	A	441	ILE	0	0.013	0.002	40.028	0.001	0.001	0.000	0.000	0.000	0.000
446	A	442	VAL	0	-0.026	-0.019	41.219	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	443	LEU	0	-0.011	0.000	37.282	0.002	0.002	0.000	0.000	0.000	0.000
448	A	444	PRO	0	0.020	-0.003	34.532	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	445	ILE	0	0.028	0.023	37.677	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	446	TRP	0	-0.003	-0.013	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	447	ASP	-1	-0.795	-0.865	35.672	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	448	PRO	0	0.034	0.011	34.287	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	449	MET	0	-0.064	-0.013	37.039	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	450	GLY	0	0.097	0.050	40.370	0.002	0.002	0.000	0.000	0.000	0.000
455	A	451	ALA	0	-0.007	-0.001	42.362	0.001	0.001	0.000	0.000	0.000	0.000
456	A	452	LEU	0	-0.067	-0.013	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	453	ALA	0	0.024	0.014	42.844	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)