FMO DATABASE

FMODB ID: 4LNVN

Calculation Name: 1UFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SH28

Base Structure: X-ray

Registration Date: 2023-09-26

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	509
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11003116.202186
FMO2-HF: Nuclear repulsion	10802423.667729
FMO2-HF: Total energy	-200692.534457
FMO2-MP2: Total energy	-201290.677398

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-21.078	-13.438	9.295	-6.616	-10.322	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	0	0.053	0.042	3.758	0.828	3.133	-0.005	-1.046	-1.254	0.005
4	A	4	PHE	0	0.002	-0.010	5.799	0.068	0.068	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.030	0.010	8.759	0.342	0.342	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.013	0.017	11.901	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.018	-0.016	14.828	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.022	0.018	17.945	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.831	0.899	21.190	0.128	0.128	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.025	0.019	24.519	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.036	-0.050	27.523	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.023	30.725	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.001	0.022	34.443	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.017	-0.036	37.228	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.009	0.004	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.780	0.863	41.828	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.057	-0.028	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.050	-0.022	45.321	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.029	0.028	47.157	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.042	-0.017	45.160	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.065	0.031	41.853	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.010	-0.013	44.505	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.003	0.000	38.135	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.028	0.005	41.813	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.714	-0.818	41.193	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.831	-0.881	40.938	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.006	0.009	37.167	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.020	0.011	35.464	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.030	-0.040	36.332	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.808	-0.908	36.420	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.003	0.011	32.466	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.022	-0.011	32.075	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.002	33.025	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.832	-0.881	32.333	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.036	-0.026	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.088	-0.077	27.916	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.019	0.012	28.375	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.014	-0.009	28.033	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.037	0.021	21.730	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.006	-0.001	24.003	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.882	0.929	25.488	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.025	0.001	20.348	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.011	-0.009	19.675	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.875	-0.936	21.946	0.127	0.127	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.850	0.919	22.025	-0.089	-0.089	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.020	0.011	16.802	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.870	0.943	18.423	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.076	-0.038	20.545	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.847	-0.896	19.411	0.206	0.206	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.023	0.003	17.296	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.037	-0.019	14.071	0.065	0.065	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.946	-0.973	10.794	0.954	0.954	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.028	-0.016	10.387	0.205	0.205	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.008	0.009	10.157	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.014	0.001	12.071	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.032	-0.034	14.576	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	-0.001	17.378	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.009	0.000	21.144	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	-0.007	23.836	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.023	-0.020	27.467	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.025	0.002	30.099	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.021	0.016	32.558	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.027	0.022	30.366	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.006	-0.008	31.177	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.719	-0.844	33.074	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.010	-0.014	36.689	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.013	31.770	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.022	0.015	35.730	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.783	-0.877	37.152	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.018	0.005	40.781	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.842	0.897	43.410	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.011	-0.007	38.677	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.787	0.881	37.438	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.897	-0.951	41.026	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.028	-0.014	44.384	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.004	-0.008	36.851	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.046	-0.018	41.407	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.011	-0.010	42.870	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.000	0.001	38.896	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.022	0.003	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.819	0.907	41.805	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.762	-0.858	45.132	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.706	0.813	41.086	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	0.019	42.422	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.815	-0.895	44.086	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.786	0.875	45.486	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.014	0.018	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.032	-0.029	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.001	0.001	47.278	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.737	-0.843	45.905	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.073	-0.045	45.312	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.010	-0.013	47.300	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.749	0.857	48.830	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.029	-0.026	46.555	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.909	0.964	48.246	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.030	-0.006	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.051	-0.043	48.254	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.003	-0.017	44.883	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.017	0.022	43.245	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.759	-0.842	43.556	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.010	0.004	39.308	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.060	0.008	38.928	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.020	0.014	40.005	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.831	0.888	40.939	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.007	0.027	32.611	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.011	-0.001	37.498	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.026	-0.006	39.389	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.047	0.025	37.231	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.001	0.008	32.101	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.010	-0.005	36.363	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.841	-0.933	39.058	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.023	-0.004	31.638	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.032	-0.030	35.035	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.002	0.002	36.035	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.866	-0.927	35.547	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.044	-0.024	29.556	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.013	0.019	34.650	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.028	0.009	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.802	0.902	30.694	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.061	-0.025	30.645	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.028	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.040	0.015	37.396	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.868	-0.919	33.988	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.060	0.011	30.996	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.007	0.022	29.831	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.038	0.003	29.416	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.034	-0.011	29.069	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.038	-0.002	24.705	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.784	0.878	24.644	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.945	0.976	25.161	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.020	0.016	21.697	0.022	0.022	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.754	-0.848	20.545	0.193	0.193	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.874	-0.908	20.836	0.169	0.169	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.035	-0.041	20.671	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.033	0.001	16.839	0.044	0.044	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.037	-0.023	15.677	0.039	0.039	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.003	-0.001	16.536	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.752	-0.841	16.367	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.037	0.023	18.555	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.048	0.004	20.029	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.003	-0.012	23.003	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.017	-0.035	25.686	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.034	-0.025	28.367	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.005	0.003	31.872	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.030	-0.054	34.464	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.016	0.003	29.773	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.054	0.040	33.124	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.047	-0.024	32.833	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.024	-0.004	30.570	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.061	-0.015	32.040	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.012	0.013	34.574	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.037	0.049	35.980	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.026	0.014	39.175	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.064	-0.031	42.071	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.761	-0.860	37.380	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.821	-0.909	38.003	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.023	0.020	39.963	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.002	0.017	32.642	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.029	-0.020	32.969	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.019	35.714	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.001	-0.020	34.599	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.020	0.015	29.950	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.825	0.931	32.090	0.049	0.049	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.013	0.009	34.115	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.050	0.032	31.842	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.021	-0.017	28.536	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.054	-0.044	30.652	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.024	-0.017	33.155	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.045	-0.039	23.193	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.786	0.857	30.083	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.693	0.811	31.286	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.012	-0.012	31.159	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.007	-0.017	27.053	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.028	-0.002	28.594	0.014	0.014	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.793	0.877	22.854	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.777	-0.866	26.354	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.021	0.018	23.914	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.019	-0.037	19.618	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.057	0.031	20.170	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.003	-0.017	21.019	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.034	0.040	20.997	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.008	0.016	24.192	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.014	0.015	26.540	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.812	-0.893	28.521	-0.137	-0.137	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.072	-0.034	22.254	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.012	-0.003	26.058	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.053	-0.065	27.044	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.834	0.903	29.202	0.121	0.121	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.010	0.018	30.415	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.863	0.923	31.577	0.144	0.144	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.004	-0.003	33.892	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.057	-0.036	37.176	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.054	0.039	38.136	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.841	0.884	41.032	0.082	0.082	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.005	0.015	43.064	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.029	-0.009	41.856	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.002	0.003	44.747	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.946	-0.975	47.475	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.021	0.006	49.351	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.038	-0.004	44.729	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.007	-0.008	45.605	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.805	-0.882	45.006	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.018	-0.008	44.111	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.062	-0.030	39.064	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.809	0.880	38.040	0.099	0.099	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.020	-0.010	34.334	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.039	0.029	31.122	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.002	-0.014	29.055	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.776	-0.847	25.862	-0.184	-0.184	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.793	-0.888	27.532	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.027	-0.010	30.200	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.025	0.008	25.226	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.005	0.004	24.739	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.847	0.912	27.557	0.105	0.105	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.024	-0.020	29.242	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.001	0.004	27.758	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.075	-0.014	23.279	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.937	0.949	20.469	0.025	0.025	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.008	-0.003	17.836	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.030	-0.037	20.002	0.039	0.039	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.002	-0.011	16.337	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.035	0.020	20.301	0.039	0.039	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.700	-0.860	20.867	-0.373	-0.373	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.024	0.008	20.130	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.008	0.012	21.290	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.046	-0.018	24.132	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.035	-0.032	18.601	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.048	-0.024	19.852	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.009	0.014	22.017	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.023	-0.026	25.078	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.906	-0.960	27.408	-0.210	-0.210	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.019	0.021	26.334	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.029	-0.006	21.492	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.070	-0.030	26.146	0.020	0.020	0.000	0.000	0.000	0.000
235	A	243	PRO	0	-0.045	-0.022	24.649	0.007	0.007	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.016	0.004	22.426	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.893	-0.956	20.232	-0.441	-0.441	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.051	-0.032	15.730	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.072	0.029	16.446	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.844	-0.913	12.189	-1.089	-1.089	0.000	0.000	0.000	0.000
241	A	249	ALA	0	-0.015	-0.004	13.768	-0.117	-0.117	0.000	0.000	0.000	0.000
242	A	250	THR	0	-0.060	-0.039	15.626	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	251	TYR	0	-0.041	-0.018	10.122	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	252	HIS	0	-0.030	-0.021	10.828	-0.318	-0.318	0.000	0.000	0.000	0.000
245	A	253	VAL	0	0.010	0.018	11.201	0.155	0.155	0.000	0.000	0.000	0.000
246	A	254	HIS	1	0.814	0.895	13.893	0.699	0.699	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.831	-0.909	17.661	-0.307	-0.307	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.018	0.016	20.189	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.866	-0.927	24.001	-0.147	-0.147	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.062	-0.065	26.300	0.011	0.011	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.001	0.001	23.660	0.021	0.021	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.051	-0.002	22.076	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.751	0.840	14.442	0.427	0.427	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.016	-0.016	18.336	0.041	0.041	0.000	0.000	0.000	0.000
255	A	263	LEU	0	0.002	0.009	12.752	-0.068	-0.068	0.000	0.000	0.000	0.000
256	A	264	ALA	0	0.023	0.000	16.115	0.091	0.091	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.860	0.930	16.546	0.213	0.213	0.000	0.000	0.000	0.000
258	A	266	ASN	0	0.070	0.054	14.422	0.059	0.059	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.024	0.016	16.541	0.055	0.055	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.728	-0.813	15.886	-0.642	-0.642	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.019	-0.029	13.566	0.078	0.078	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.004	0.021	16.960	0.071	0.071	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.014	0.001	20.295	0.046	0.046	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.055	-0.030	18.728	0.022	0.022	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.022	-0.009	19.608	0.032	0.032	0.000	0.000	0.000	0.000
266	A	274	TRP	0	-0.010	-0.013	22.352	0.023	0.023	0.000	0.000	0.000	0.000
267	A	275	SER	0	-0.049	-0.002	25.005	0.020	0.020	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.070	0.031	27.003	0.010	0.010	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.922	-0.950	29.836	-0.130	-0.130	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.041	-0.038	23.345	0.003	0.003	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.013	0.029	24.259	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	280	TYR	0	-0.008	-0.034	19.007	0.012	0.012	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.030	0.010	24.822	0.014	0.014	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.023	0.019	27.835	0.010	0.010	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.916	-0.969	28.144	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.026	0.020	30.028	0.005	0.005	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.041	-0.039	30.188	0.007	0.007	0.000	0.000	0.000	0.000
278	A	286	TYR	0	-0.030	-0.021	25.044	0.011	0.011	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.819	0.890	31.602	0.019	0.019	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.840	-0.922	33.773	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	289	PHE	0	-0.002	0.012	34.379	0.005	0.005	0.000	0.000	0.000	0.000
282	A	290	HIS	0	-0.017	-0.025	35.767	0.007	0.007	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.820	0.920	39.614	0.032	0.032	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.900	0.963	39.873	0.030	0.030	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.750	-0.853	43.040	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	294	PRO	0	-0.023	-0.027	46.056	0.001	0.001	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.052	-0.016	49.315	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.014	-0.033	46.147	0.001	0.001	0.000	0.000	0.000	0.000
289	A	297	GLY	0	0.002	0.007	45.165	0.001	0.001	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.027	0.002	41.265	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	299	HIS	0	-0.040	-0.029	37.912	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	HIS	0	-0.005	0.003	39.684	0.004	0.004	0.000	0.000	0.000	0.000
293	A	301	TRP	0	-0.008	-0.015	39.743	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	ARG	1	0.909	0.967	35.329	0.034	0.034	0.000	0.000	0.000	0.000
295	A	303	VAL	0	0.047	0.045	32.830	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	THR	0	-0.071	-0.030	35.866	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	HIS	0	-0.011	-0.035	35.792	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.841	0.921	27.742	0.125	0.125	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.931	0.957	35.487	0.084	0.084	0.000	0.000	0.000	0.000
300	A	308	ALA	0	-0.037	0.013	39.035	0.002	0.002	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.791	-0.909	40.861	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.010	-0.005	41.618	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.034	-0.016	43.790	0.003	0.003	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.903	-0.954	43.635	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.724	0.891	38.122	0.059	0.059	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.032	0.013	39.979	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.022	-0.031	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	316	TYR	0	-0.072	-0.056	32.361	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.871	-0.930	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.022	0.005	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.863	-0.938	32.147	0.014	0.014	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.006	-0.001	31.181	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.026	-0.005	30.043	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	322	PHE	0	0.040	-0.002	27.080	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	323	ALA	0	-0.029	0.012	26.340	0.002	0.002	0.000	0.000	0.000	0.000
316	A	324	LYS	1	0.790	0.896	25.717	0.063	0.063	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.022	-0.024	22.801	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.839	-0.934	20.013	0.045	0.045	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.948	-0.954	20.298	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.049	0.018	20.349	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.050	0.048	17.247	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.940	0.967	15.741	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	331	HIS	0	-0.064	0.003	15.701	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	332	PHE	0	0.033	0.023	13.825	-0.061	-0.061	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.060	0.023	10.236	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.013	0.005	11.265	-0.108	-0.108	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.071	-0.047	12.989	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.039	0.019	9.112	-0.114	-0.114	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.820	-0.889	7.831	-0.608	-0.608	0.000	0.000	0.000	0.000
330	A	338	ARG	1	0.886	0.961	8.626	0.323	0.323	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.021	-0.005	9.921	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	340	ALA	0	0.038	0.014	4.560	-0.212	-0.188	-0.001	-0.004	-0.019	0.000
333	A	341	GLY	0	-0.052	-0.027	6.163	-0.195	-0.195	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.751	0.869	8.169	0.998	0.998	0.000	0.000	0.000	0.000
335	A	343	HIS	0	0.018	0.015	7.981	0.379	0.379	0.000	0.000	0.000	0.000
336	A	344	PRO	0	0.016	0.007	4.000	-0.821	-0.575	0.000	-0.083	-0.163	0.000
337	A	345	GLU	-1	-0.943	-0.969	2.141	-11.331	-10.724	3.322	-1.702	-2.228	-0.026
338	A	346	GLY	0	-0.032	0.000	4.146	1.168	1.334	-0.001	-0.027	-0.138	0.000
339	A	347	VAL	0	-0.030	-0.029	6.714	-0.816	-0.816	0.000	0.000	0.000	0.000
340	A	348	ILE	0	0.002	-0.008	7.954	0.424	0.424	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.007	0.005	10.975	0.179	0.179	0.000	0.000	0.000	0.000
342	A	350	SER	0	0.001	-0.018	13.939	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	351	PRO	0	-0.011	0.009	15.976	0.070	0.070	0.000	0.000	0.000	0.000
344	A	352	TYR	0	-0.017	-0.057	17.672	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	353	ASP	-1	-0.774	-0.881	21.931	-0.121	-0.121	0.000	0.000	0.000	0.000
346	A	354	ALA	0	-0.039	-0.022	24.274	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	GLU	-1	-0.741	-0.863	25.288	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	356	LEU	0	-0.035	-0.004	23.659	0.006	0.006	0.000	0.000	0.000	0.000
349	A	357	PHE	0	0.000	-0.006	21.113	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	GLY	0	0.038	0.026	25.918	0.011	0.011	0.000	0.000	0.000	0.000
351	A	359	HIS	1	0.808	0.891	28.956	0.038	0.038	0.000	0.000	0.000	0.000
352	A	360	TRP	0	-0.010	0.003	28.796	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	TRP	0	0.013	0.005	22.198	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	362	TYR	0	-0.026	-0.015	27.649	0.003	0.003	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.708	-0.850	27.183	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.044	0.012	23.992	0.006	0.006	0.000	0.000	0.000	0.000
357	A	365	VAL	0	0.000	-0.008	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.006	0.007	22.567	0.016	0.016	0.000	0.000	0.000	0.000
359	A	367	TRP	0	-0.041	-0.016	17.915	0.018	0.018	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.009	-0.001	18.347	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.754	-0.844	17.454	0.152	0.152	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.025	0.014	17.613	0.040	0.040	0.000	0.000	0.000	0.000
363	A	371	VAL	0	-0.027	-0.017	13.463	0.018	0.018	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.025	-0.006	13.149	0.024	0.024	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.737	0.805	12.909	-0.088	-0.088	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.044	-0.023	13.020	0.050	0.050	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.026	-0.024	8.023	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.005	0.016	8.272	0.288	0.288	0.000	0.000	0.000	0.000
369	A	377	GLN	0	-0.056	-0.020	7.859	0.098	0.098	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.023	-0.010	6.295	-0.329	-0.329	0.000	0.000	0.000	0.000
371	A	379	PRO	0	-0.032	-0.015	3.234	-0.060	0.390	0.030	-0.079	-0.402	0.000
372	A	380	LYS	1	0.820	0.888	2.642	-3.116	-0.688	0.852	-1.342	-1.939	-0.016
373	A	381	VAL	0	-0.010	-0.006	3.094	-3.711	-2.069	0.324	-0.982	-0.984	-0.009
374	A	382	ARG	1	0.841	0.883	2.858	-3.764	-4.098	4.771	-1.279	-3.158	0.005
375	A	383	PRO	0	-0.015	0.004	4.763	-1.404	-1.298	0.003	-0.072	-0.037	0.000
376	A	384	VAL	0	-0.006	-0.005	6.668	0.424	0.424	0.000	0.000	0.000	0.000
377	A	385	THR	0	0.010	0.017	9.549	-0.238	-0.238	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.044	-0.002	11.710	-0.089	-0.089	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.861	0.922	13.696	-0.169	-0.169	0.000	0.000	0.000	0.000
380	A	388	GLU	-1	-0.829	-0.889	8.470	1.260	1.260	0.000	0.000	0.000	0.000
381	A	389	ALA	0	0.002	0.001	9.152	-0.167	-0.167	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.004	0.005	10.227	-0.232	-0.232	0.000	0.000	0.000	0.000
383	A	391	GLN	0	-0.035	-0.012	10.461	0.136	0.136	0.000	0.000	0.000	0.000
384	A	392	GLY	0	0.038	0.026	10.218	-0.216	-0.216	0.000	0.000	0.000	0.000
385	A	393	PRO	0	-0.016	-0.020	10.145	0.146	0.146	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.028	0.020	12.629	-0.113	-0.113	0.000	0.000	0.000	0.000
387	A	395	VAL	0	-0.005	0.007	15.180	0.085	0.085	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.955	0.983	17.651	0.311	0.311	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.033	-0.019	20.404	-0.024	-0.024	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.005	0.002	22.949	0.023	0.023	0.000	0.000	0.000	0.000
391	A	399	LEU	0	0.012	0.017	22.824	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	400	PRO	0	-0.001	0.004	26.445	0.024	0.024	0.000	0.000	0.000	0.000
393	A	401	GLU	-1	-0.825	-0.924	29.042	-0.150	-0.150	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.042	-0.014	30.338	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.035	-0.033	28.450	0.003	0.003	0.000	0.000	0.000	0.000
396	A	404	TRP	0	-0.032	-0.018	23.410	-0.024	-0.024	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.016	0.018	27.399	0.003	0.003	0.000	0.000	0.000	0.000
398	A	406	ARG	1	0.804	0.841	30.801	0.111	0.111	0.000	0.000	0.000	0.000
399	A	407	GLY	0	-0.016	-0.021	31.791	0.013	0.013	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.021	0.016	29.591	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.753	-0.862	30.412	-0.163	-0.163	0.000	0.000	0.000	0.000
402	A	410	HIS	0	0.010	-0.001	32.804	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	411	ARG	1	0.852	0.928	35.380	0.159	0.159	0.000	0.000	0.000	0.000
404	A	412	VAL	0	-0.037	0.009	34.533	0.007	0.007	0.000	0.000	0.000	0.000
405	A	413	TRP	0	0.062	0.014	31.673	0.004	0.004	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.025	0.017	38.401	0.007	0.007	0.000	0.000	0.000	0.000
407	A	415	ASN	0	0.005	-0.016	40.848	0.002	0.002	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.869	-0.942	43.736	-0.071	-0.071	0.000	0.000	0.000	0.000
409	A	417	LYS	1	0.783	0.889	44.500	0.077	0.077	0.000	0.000	0.000	0.000
410	A	418	THR	0	-0.053	-0.045	41.868	0.003	0.003	0.000	0.000	0.000	0.000
411	A	419	LEU	0	0.027	0.026	45.044	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.751	-0.851	47.152	-0.052	-0.052	0.000	0.000	0.000	0.000
413	A	421	TYR	0	-0.027	-0.023	40.959	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	TRP	0	-0.003	-0.025	38.418	0.002	0.002	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.956	-0.960	45.039	-0.053	-0.053	0.000	0.000	0.000	0.000
416	A	424	LYS	1	0.768	0.846	48.625	0.052	0.052	0.000	0.000	0.000	0.000
417	A	425	VAL	0	0.020	0.020	42.021	0.003	0.003	0.000	0.000	0.000	0.000
418	A	426	TYR	0	-0.043	-0.031	41.500	0.002	0.002	0.000	0.000	0.000	0.000
419	A	427	ARG	1	0.904	0.965	46.349	0.044	0.044	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.001	-0.005	46.864	0.003	0.003	0.000	0.000	0.000	0.000
421	A	429	GLU	-1	-0.758	-0.890	41.701	-0.069	-0.069	0.000	0.000	0.000	0.000
422	A	430	GLY	0	0.003	0.001	45.569	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	ALA	0	-0.024	-0.011	48.356	0.003	0.003	0.000	0.000	0.000	0.000
424	A	432	MET	0	-0.006	0.012	45.727	0.004	0.004	0.000	0.000	0.000	0.000
425	A	433	ARG	1	0.806	0.894	45.369	0.053	0.053	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.814	-0.889	47.551	-0.032	-0.032	0.000	0.000	0.000	0.000
427	A	435	ALA	0	-0.028	-0.020	50.769	0.003	0.003	0.000	0.000	0.000	0.000
428	A	436	ALA	0	-0.023	-0.014	47.575	0.003	0.003	0.000	0.000	0.000	0.000
429	A	437	ARG	0	-0.014	0.007	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	438	ARG	1	0.785	0.873	51.279	0.032	0.032	0.000	0.000	0.000	0.000
431	A	439	GLY	0	0.006	0.009	53.141	0.002	0.002	0.000	0.000	0.000	0.000
432	A	440	VAL	0	-0.036	-0.021	53.994	0.002	0.002	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.023	0.008	54.076	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	PRO	0	0.027	-0.001	54.929	0.001	0.001	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.808	-0.874	49.507	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	444	GLY	0	0.076	0.030	50.566	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	445	VAL	0	0.003	0.005	50.789	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	446	LEU	0	0.008	0.012	49.509	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.792	0.860	44.498	0.006	0.006	0.000	0.000	0.000	0.000
440	A	448	GLN	0	0.038	0.035	46.328	0.000	0.000	0.000	0.000	0.000	0.000
441	A	449	ALA	0	-0.003	-0.004	47.719	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	450	MET	0	0.013	0.012	40.462	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	451	ARG	1	0.754	0.859	43.094	0.009	0.009	0.000	0.000	0.000	0.000
444	A	452	GLH	0	-0.028	-0.055	43.584	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	453	LEU	0	-0.003	0.011	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	454	LEU	0	-0.013	-0.003	38.333	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	455	LEU	0	-0.039	0.000	40.163	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	456	LEU	0	-0.018	0.015	42.070	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	457	GLU	-1	-0.778	-0.913	39.074	-0.063	-0.063	0.000	0.000	0.000	0.000
450	A	458	ALA	0	-0.003	0.016	37.196	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	459	SER	0	-0.027	-0.031	33.536	0.003	0.003	0.000	0.000	0.000	0.000
452	A	460	ASP	-1	-0.772	-0.897	35.756	-0.076	-0.076	0.000	0.000	0.000	0.000
453	A	461	TRP	0	-0.031	-0.015	37.665	0.000	0.000	0.000	0.000	0.000	0.000
454	A	462	PRO	0	0.032	0.013	38.932	0.000	0.000	0.000	0.000	0.000	0.000
455	A	463	PHE	0	0.016	0.017	33.752	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	464	LEU	0	0.009	0.003	38.289	0.000	0.000	0.000	0.000	0.000	0.000
457	A	465	MET	0	-0.027	0.006	40.426	0.005	0.005	0.000	0.000	0.000	0.000
458	A	466	GLU	-1	-0.826	-0.866	38.347	-0.108	-0.108	0.000	0.000	0.000	0.000
459	A	467	THR	0	-0.019	-0.022	36.745	0.003	0.003	0.000	0.000	0.000	0.000
460	A	468	GLY	0	-0.035	-0.010	40.036	0.002	0.002	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.037	-0.027	35.870	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	470	ALA	0	0.010	0.000	41.171	0.005	0.005	0.000	0.000	0.000	0.000
463	A	471	GLU	-1	-0.805	-0.853	43.665	-0.060	-0.060	0.000	0.000	0.000	0.000
464	A	472	ALA	0	0.017	-0.002	45.679	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	TYR	0	-0.002	-0.008	43.505	0.001	0.001	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.020	0.000	43.218	0.002	0.002	0.000	0.000	0.000	0.000
467	A	475	ARG	1	0.869	0.915	44.957	0.055	0.055	0.000	0.000	0.000	0.000
468	A	476	GLU	-1	-0.912	-0.964	47.950	-0.040	-0.040	0.000	0.000	0.000	0.000
469	A	477	ARG	1	0.755	0.871	42.928	0.039	0.039	0.000	0.000	0.000	0.000
470	A	478	TYR	0	-0.043	-0.045	44.968	0.001	0.001	0.000	0.000	0.000	0.000
471	A	479	GLU	-1	-0.803	-0.882	46.631	-0.044	-0.044	0.000	0.000	0.000	0.000
472	A	480	GLU	-1	-0.764	-0.862	50.300	-0.025	-0.025	0.000	0.000	0.000	0.000
473	A	481	HIS	0	-0.005	0.007	45.217	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.045	0.021	48.398	0.001	0.001	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.851	0.921	49.869	0.027	0.027	0.000	0.000	0.000	0.000
476	A	484	ALA	0	-0.032	-0.020	50.598	0.002	0.002	0.000	0.000	0.000	0.000
477	A	485	PHE	0	0.003	0.001	48.112	0.002	0.002	0.000	0.000	0.000	0.000
478	A	486	PHE	0	-0.007	-0.021	50.720	0.002	0.002	0.000	0.000	0.000	0.000
479	A	487	HIS	0	-0.089	-0.058	53.906	0.000	0.000	0.000	0.000	0.000	0.000
480	A	488	LEU	0	-0.012	-0.013	51.286	0.002	0.002	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.040	-0.018	50.999	0.001	0.001	0.000	0.000	0.000	0.000
482	A	490	LYS	1	0.892	0.963	55.073	0.025	0.025	0.000	0.000	0.000	0.000
483	A	491	GLY	0	-0.033	-0.025	58.407	0.001	0.001	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.013	0.021	57.199	0.000	0.000	0.000	0.000	0.000	0.000
485	A	493	SER	0	-0.036	-0.035	59.159	0.001	0.001	0.000	0.000	0.000	0.000
486	A	494	PRO	0	0.047	0.004	58.843	0.000	0.000	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.797	-0.890	58.058	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	496	GLU	-1	-0.829	-0.888	57.404	-0.018	-0.018	0.000	0.000	0.000	0.000
489	A	497	LEU	0	-0.004	0.008	52.432	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	498	ARG	1	0.845	0.906	53.388	0.006	0.006	0.000	0.000	0.000	0.000
491	A	499	ALA	0	-0.014	-0.002	53.350	0.001	0.001	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.022	-0.011	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.909	-0.950	49.070	-0.009	-0.009	0.000	0.000	0.000	0.000
494	A	502	GLU	-1	-0.879	-0.913	48.269	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	503	ARG	1	0.753	0.843	48.372	0.024	0.024	0.000	0.000	0.000	0.000
496	A	504	ASP	-1	-0.757	-0.796	45.724	-0.026	-0.026	0.000	0.000	0.000	0.000
497	A	505	ASN	0	0.054	0.022	43.590	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	506	PRO	0	-0.037	-0.002	39.505	0.002	0.002	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.018	-0.020	35.669	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	508	PRO	0	0.037	0.029	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.821	-0.899	40.224	0.004	0.004	0.000	0.000	0.000	0.000
502	A	510	ALA	0	-0.009	0.002	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	511	ASP	-1	-0.774	-0.861	41.295	-0.015	-0.015	0.000	0.000	0.000	0.000
504	A	512	PRO	0	0.048	0.004	42.650	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	513	ARG	1	0.842	0.888	43.002	0.010	0.010	0.000	0.000	0.000	0.000
506	A	514	LEU	0	-0.024	-0.007	37.930	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	515	TYR	0	0.004	0.000	40.759	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	516	LEU	0	-0.028	-0.009	43.150	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.036	-0.012	38.941	-0.001	-0.001	0.000	0.000	0.000	0.000

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