FMO DATABASE

FMODB ID: 729LK

Calculation Name: 2WXW-A-Xray372

Preferred Name: Angiotensinogen

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2WXW

Chain ID: A

ChEMBL ID: CHEMBL3596085

UniProt ID: P01019

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7872600.693421
FMO2-HF: Nuclear repulsion	7704051.906227
FMO2-HF: Total energy	-168548.787193
FMO2-MP2: Total energy	-169041.973185

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
1.009	3.925	0.583	-1.356	-2.144	-0.008

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.036

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	2	ARG	1	0.787	0.856	2.832	3.163	6.006	0.584	-1.353	-2.074	-0.008
4	A	3	VAL	0	-0.004	0.023	5.761	0.305	0.305	0.000	0.000	0.000	0.000
5	A	4	TYR	0	0.019	0.005	7.539	0.331	0.331	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.044	-0.013	11.437	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	6	HIS	0	-0.001	-0.011	13.649	0.113	0.113	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.054	0.028	13.270	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.047	0.003	14.145	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.035	-0.009	9.466	0.076	0.076	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.034	-0.012	10.713	-0.156	-0.156	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.032	0.006	12.812	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.015	0.038	9.565	0.071	0.071	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.009	-0.002	12.257	0.007	0.007	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.040	0.015	5.974	-0.699	-0.699	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.760	-0.858	4.779	-2.576	-2.503	-0.001	-0.003	-0.070	0.000
17	A	16	SER	0	0.040	0.025	7.923	0.291	0.291	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.003	-0.011	9.637	0.226	0.226	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.037	-0.032	11.614	0.202	0.202	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.879	-0.944	10.771	-0.776	-0.776	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.071	-0.035	13.925	0.107	0.107	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.014	0.004	15.668	0.076	0.076	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.003	-0.001	15.860	0.061	0.061	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.888	0.944	17.731	0.382	0.382	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.021	-0.014	20.431	0.037	0.037	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.007	0.013	20.253	0.012	0.012	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.044	-0.010	22.327	0.025	0.025	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.083	0.032	25.307	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.868	0.930	28.641	0.138	0.138	0.000	0.000	0.000	0.000
30	A	29	PRO	0	-0.010	0.002	26.613	0.014	0.014	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.981	0.993	29.356	0.113	0.113	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.823	-0.902	29.890	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.008	-0.005	31.595	0.008	0.008	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.017	-0.009	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.006	-0.009	34.889	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.019	0.021	39.056	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.015	0.019	40.318	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.026	0.015	42.263	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.070	0.038	45.530	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.052	0.014	46.035	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.065	-0.020	48.317	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.050	-0.012	48.276	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.968	0.966	49.454	0.058	0.058	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.011	0.021	44.335	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.026	-0.007	44.884	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.024	0.008	45.280	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.020	-0.011	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.878	-0.933	42.489	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.756	-0.864	41.104	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.966	0.981	40.427	0.064	0.064	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.023	0.007	39.955	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.039	-0.010	35.008	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	GLN	0	-0.001	-0.016	35.610	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.858	-0.931	35.469	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.068	-0.034	30.926	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.000	-0.001	31.107	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.049	0.035	30.664	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.058	-0.019	29.435	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.016	-0.013	26.056	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.003	0.017	26.270	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.069	-0.028	26.911	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.851	0.920	26.050	0.121	0.121	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.031	0.027	21.989	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.874	-0.933	18.039	-0.206	-0.206	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.052	-0.055	18.614	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.927	-0.962	12.679	-0.365	-0.365	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.777	-0.887	16.283	-0.421	-0.421	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.904	0.966	18.486	0.159	0.159	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.018	0.017	15.753	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.843	0.912	13.355	0.526	0.526	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.003	-0.002	17.915	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.043	0.023	20.895	0.010	0.010	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.093	-0.012	14.334	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.020	-0.029	19.858	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.053	0.030	21.601	0.018	0.018	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.014	0.004	22.402	0.021	0.021	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.077	-0.023	19.559	0.008	0.008	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.019	0.013	23.624	0.014	0.014	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.026	-0.039	26.841	0.020	0.020	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.017	-0.023	22.914	0.011	0.011	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.028	0.004	26.996	0.008	0.008	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.041	0.022	28.527	0.011	0.011	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.013	-0.015	29.486	0.008	0.008	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.825	0.910	25.332	0.235	0.235	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.015	0.012	31.232	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.035	-0.042	33.946	0.007	0.007	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.031	-0.011	34.972	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.045	-0.016	36.152	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.053	-0.022	37.629	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.043	-0.015	41.090	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.841	-0.927	42.434	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.072	-0.032	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.030	-0.035	41.585	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.022	0.015	44.830	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.030	-0.002	41.414	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.034	-0.010	44.736	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.011	-0.011	45.080	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.025	-0.002	46.224	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.010	-0.003	46.604	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.002	-0.003	44.784	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.023	-0.024	40.370	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.024	0.023	36.276	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.020	-0.015	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.026	0.016	31.123	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.023	0.006	28.482	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.056	0.040	29.557	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.036	-0.013	30.865	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.023	-0.003	22.282	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.049	0.001	27.274	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.021	0.013	28.326	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.037	-0.009	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.014	-0.016	24.230	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.043	-0.026	25.440	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.008	-0.007	27.910	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	TYR	0	-0.094	-0.058	18.753	0.008	0.008	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.018	0.003	23.609	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.060	-0.033	25.504	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.049	0.030	25.335	0.016	0.016	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.028	0.015	24.569	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.867	-0.940	22.948	-0.230	-0.230	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.040	-0.029	24.105	0.024	0.024	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.052	0.003	25.966	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.041	0.017	22.562	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.819	-0.894	20.896	-0.345	-0.345	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.813	0.902	22.708	0.167	0.167	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.066	0.027	25.266	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.028	-0.006	16.878	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.031	-0.016	21.739	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.022	0.017	23.130	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.020	0.014	22.603	0.008	0.008	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.029	0.006	22.861	0.007	0.007	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.061	-0.011	16.360	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.018	0.020	17.509	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	TRP	0	0.001	-0.001	15.606	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.908	0.912	12.285	0.410	0.410	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.868	-0.914	12.760	-0.448	-0.448	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.963	0.991	15.739	0.230	0.230	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.006	0.017	12.058	0.046	0.046	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.014	-0.006	6.828	0.085	0.085	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.021	-0.019	10.238	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.827	0.910	12.426	0.465	0.465	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.003	0.009	14.382	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.792	-0.879	14.935	-0.641	-0.641	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.073	0.025	17.031	0.030	0.030	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.048	0.016	19.253	0.028	0.028	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.785	0.898	12.148	0.968	0.968	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.024	0.009	18.328	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.015	-0.014	20.397	0.032	0.032	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.013	-0.008	20.908	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.026	-0.012	19.599	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.030	0.006	21.659	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.022	0.018	24.954	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.013	-0.009	23.505	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.004	-0.004	24.603	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.003	0.024	26.816	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.023	0.009	29.152	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.074	-0.047	24.851	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.029	0.010	29.230	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.027	-0.012	32.300	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.030	0.019	31.779	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.018	-0.028	33.778	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.026	0.018	33.335	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.815	0.877	34.230	0.069	0.069	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.041	-0.008	36.748	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.916	-0.935	38.092	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.003	-0.009	39.351	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.018	-0.030	41.024	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.045	0.032	38.894	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.077	-0.044	40.867	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.038	0.010	36.345	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.012	0.005	38.733	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.010	-0.005	33.170	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.036	-0.041	36.018	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.001	-0.031	32.861	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.032	0.004	35.121	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.015	0.011	32.660	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.007	0.013	36.017	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.034	-0.027	34.564	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.005	0.000	37.928	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.007	0.010	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.071	0.040	41.427	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.024	-0.023	44.039	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.027	-0.012	45.157	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.024	-0.002	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.051	-0.038	39.151	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.001	0.009	35.206	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.839	0.906	30.884	0.170	0.170	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.041	0.016	31.022	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.028	-0.026	26.596	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.028	0.014	27.267	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.053	0.020	28.853	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.022	-0.006	27.118	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.025	0.013	25.379	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.003	-0.008	26.315	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.017	-0.001	28.992	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.067	-0.025	22.219	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.010	0.004	26.320	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.017	-0.034	27.617	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.001	0.005	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.014	-0.001	33.089	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	0.022	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.040	-0.030	35.490	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.011	0.023	36.732	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.830	0.882	39.131	0.107	0.107	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.028	-0.017	42.844	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.019	-0.016	44.834	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.867	-0.928	47.221	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.008	-0.007	43.809	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.064	-0.039	48.850	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.924	-0.960	51.750	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.044	0.014	48.598	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.906	-0.945	51.929	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.008	-0.013	54.606	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.019	-0.010	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.064	0.022	49.584	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.810	-0.875	50.663	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.876	0.930	51.475	0.065	0.065	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.011	0.006	44.879	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.785	-0.893	47.342	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.716	0.830	49.428	0.062	0.062	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.006	0.001	43.469	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	0.083	0.056	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.070	-0.007	46.103	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.055	-0.017	48.644	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.033	-0.024	43.500	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.040	-0.056	42.355	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.014	0.017	44.916	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.009	-0.010	41.208	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.902	0.953	47.461	0.064	0.064	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.053	0.040	44.351	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.004	-0.011	46.688	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.072	-0.030	47.754	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.037	0.008	45.350	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.045	-0.021	45.288	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.046	-0.006	46.595	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.044	0.017	46.137	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.013	0.020	45.299	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.000	-0.018	45.630	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.041	0.014	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.935	-0.945	46.838	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.031	-0.024	43.464	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.057	-0.044	40.956	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.029	-0.006	35.849	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.064	0.024	39.859	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.051	-0.028	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.033	0.003	37.029	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.020	0.003	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.024	-0.015	36.681	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.015	-0.010	36.062	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.821	0.923	38.427	0.094	0.094	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.015	-0.006	37.456	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.002	-0.001	40.526	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.062	0.016	41.188	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.773	0.896	42.988	0.065	0.065	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.018	-0.004	44.383	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.864	0.933	46.264	0.057	0.057	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.003	0.002	48.271	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.037	0.010	48.100	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.030	-0.028	52.254	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.005	0.016	55.138	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.028	-0.007	56.447	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.015	-0.016	59.728	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.924	-0.955	62.786	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.055	-0.018	61.036	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.033	-0.024	59.373	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.913	-0.939	60.495	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.044	-0.019	54.556	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.006	0.000	58.087	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.007	0.003	54.664	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.756	-0.837	56.057	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.060	-0.046	58.651	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.131	-0.072	61.415	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.042	-0.047	60.751	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.045	-0.035	61.820	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.010	-0.010	58.371	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.010	0.015	60.909	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.002	-0.013	55.857	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.027	0.018	55.493	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.005	-0.001	55.343	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.004	0.000	50.229	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.000	0.007	53.201	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.040	0.007	51.648	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.044	-0.010	52.603	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.034	0.010	49.857	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.041	-0.021	47.832	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.044	0.037	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.012	-0.005	41.051	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.001	-0.008	43.465	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	TRP	0	-0.030	-0.018	38.267	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.011	0.007	43.800	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.835	-0.918	42.502	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.004	-0.012	44.652	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.072	-0.025	43.168	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.879	-0.937	42.340	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.139	-0.065	45.710	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.060	0.016	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.038	-0.031	45.495	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.018	0.028	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.007	0.014	43.624	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.003	-0.014	38.845	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.002	-0.003	42.350	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.060	-0.038	38.868	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.056	0.030	38.149	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.039	-0.038	36.537	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.825	-0.879	34.295	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.013	0.003	31.441	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.065	0.063	32.726	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.043	-0.022	35.038	0.011	0.011	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.043	0.032	37.278	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.009	-0.005	35.918	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.019	-0.004	40.329	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.025	-0.023	39.525	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.049	0.019	43.740	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.009	0.007	47.202	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.042	-0.033	48.553	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.005	-0.004	50.631	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.019	-0.013	51.533	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.067	-0.030	52.549	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.820	-0.894	50.219	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.001	-0.005	47.832	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.761	-0.881	45.912	-0.066	-0.066	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.849	0.925	44.646	0.048	0.048	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.013	0.006	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.823	-0.919	41.452	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.115	0.092	40.531	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.090	-0.053	38.792	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.085	-0.089	38.329	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.047	0.019	35.457	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.003	0.016	33.857	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.081	0.017	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.018	-0.011	28.397	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.041	-0.025	30.065	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.003	0.028	33.131	0.006	0.006	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.010	-0.008	28.846	0.005	0.005	0.000	0.000	0.000	0.000
335	A	335	TRP	0	-0.035	-0.013	27.897	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.031	0.005	32.420	0.011	0.011	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.885	0.926	30.840	0.099	0.099	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.950	0.986	35.691	0.042	0.042	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.007	-0.002	36.067	0.004	0.004	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.053	-0.022	39.367	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.030	0.012	43.050	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.923	0.952	45.196	0.038	0.038	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.044	0.017	48.750	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.068	-0.029	48.398	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	HIS	0	-0.022	-0.015	51.636	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.015	0.008	47.119	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.029	0.015	51.759	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	MET	0	0.024	0.018	47.014	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.045	0.022	51.134	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLN	0	-0.042	-0.020	50.889	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.013	-0.003	46.367	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.019	-0.004	48.589	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.041	-0.011	47.661	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	GLN	0	0.025	0.019	46.013	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.051	0.016	44.193	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.069	-0.019	42.687	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.083	0.049	35.902	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.716	-0.860	39.149	-0.124	-0.124	0.000	0.000	0.000	0.000
359	A	359	LEU	0	0.002	-0.010	33.321	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.118	-0.069	36.199	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.894	-0.935	37.572	-0.096	-0.096	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.115	-0.049	35.197	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.007	-0.004	31.505	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.045	-0.003	35.563	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.052	-0.023	36.195	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.008	0.012	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.893	-0.960	29.521	-0.171	-0.171	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.113	-0.044	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.044	0.013	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.082	0.036	33.505	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.016	-0.008	35.913	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.060	-0.017	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	HIS	0	0.001	-0.002	32.359	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.046	-0.011	34.761	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.892	-0.916	32.263	-0.131	-0.131	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.023	-0.018	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	377	ASN	0	-0.060	-0.032	28.526	0.007	0.007	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.069	0.028	29.903	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.010	-0.012	29.085	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.849	0.922	22.215	0.326	0.326	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.001	0.025	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	SER	0	0.014	-0.015	31.559	0.007	0.007	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.024	0.001	33.918	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.812	-0.905	35.842	-0.109	-0.109	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.931	0.954	37.556	0.085	0.085	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.030	0.010	35.145	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.876	0.929	38.291	0.092	0.092	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.004	0.005	36.727	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.036	0.033	39.484	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.753	-0.873	40.710	-0.096	-0.096	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.084	-0.038	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.008	0.006	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.039	-0.002	34.276	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.006	-0.004	38.219	0.007	0.007	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.041	-0.014	38.622	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.029	-0.025	41.142	0.005	0.005	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.010	0.002	39.744	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.909	-0.962	43.452	-0.069	-0.069	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.026	-0.008	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.783	-0.897	46.626	-0.062	-0.062	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.017	-0.011	48.345	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.859	-0.928	47.731	-0.058	-0.058	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.974	-0.977	51.189	-0.039	-0.039	0.000	0.000	0.000	0.000
404	A	416	PRO	0	-0.040	-0.030	57.673	0.000	0.000	0.000	0.000	0.000	0.000
405	A	417	GLU	-1	-0.935	-0.967	56.153	-0.024	-0.024	0.000	0.000	0.000	0.000
406	A	418	VAL	0	-0.005	-0.001	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	419	LEU	0	-0.013	-0.010	51.158	0.001	0.001	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.919	-0.963	53.908	-0.035	-0.035	0.000	0.000	0.000	0.000
409	A	421	VAL	0	-0.032	-0.005	49.655	0.000	0.000	0.000	0.000	0.000	0.000
410	A	422	THR	0	0.018	0.002	52.786	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	LEU	0	-0.061	-0.031	48.702	0.000	0.000	0.000	0.000	0.000	0.000
412	A	424	ASN	0	0.039	0.009	52.947	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	425	ARG	1	0.970	1.001	54.638	0.042	0.042	0.000	0.000	0.000	0.000
414	A	426	PRO	0	-0.003	0.001	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	427	PHE	0	-0.032	-0.008	46.540	0.001	0.001	0.000	0.000	0.000	0.000
416	A	428	LEU	0	0.019	0.001	42.360	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	429	PHE	0	-0.033	-0.007	41.586	0.003	0.003	0.000	0.000	0.000	0.000
418	A	430	ALA	0	0.045	0.015	36.733	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	431	VAL	0	-0.049	0.003	35.777	0.003	0.003	0.000	0.000	0.000	0.000
420	A	432	TYR	0	0.014	-0.017	28.565	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.755	-0.878	29.533	-0.136	-0.136	0.000	0.000	0.000	0.000
422	A	434	GLN	0	-0.034	-0.036	29.528	-0.007	-0.007	0.000	0.000	0.000	0.000
423	A	435	SER	0	-0.109	-0.064	27.231	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	436	ALA	0	0.047	0.023	24.978	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	437	THR	0	-0.052	-0.028	24.331	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	438	ALA	0	0.009	0.035	26.598	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	439	LEU	0	0.002	0.004	28.382	0.012	0.012	0.000	0.000	0.000	0.000
428	A	440	HIS	0	0.010	0.009	30.038	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	441	PHE	0	-0.011	-0.008	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	442	LEU	0	0.017	0.015	34.514	0.001	0.001	0.000	0.000	0.000	0.000
431	A	443	GLY	0	0.021	0.008	38.226	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	444	ARG	1	0.828	0.929	41.892	0.070	0.070	0.000	0.000	0.000	0.000
433	A	445	VAL	0	0.011	0.006	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	446	ALA	0	-0.010	0.003	48.693	0.002	0.002	0.000	0.000	0.000	0.000
435	A	447	ASN	0	0.057	-0.006	51.834	0.002	0.002	0.000	0.000	0.000	0.000
436	A	448	PRO	0	-0.007	0.006	52.377	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	449	LEU	0	0.004	0.019	53.595	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)