FMO DATABASE

FMODB ID: 52JYZ

Calculation Name: 1FX0-B-Xray372

Preferred Name: Chloroplast coupling factor 1

Target Type: PROTEIN COMPLEX

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FX0

Chain ID: B

ChEMBL ID: CHEMBL2366567

UniProt ID: P06450

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	467
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8191687.435586
FMO2-HF: Nuclear repulsion	8015123.134875
FMO2-HF: Total energy	-176564.300711
FMO2-MP2: Total energy	-177080.38582

3D Structure Molmil

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(B:19:ASN)

Summations of interaction energy for fragment #1(B:19:ASN)

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.
-33.34	-33.526	35.631	-13.839	-21.607	0.007

Interaction energy analysis for fragmet #1(B:19:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.001

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	B	21	GLY	0	0.012	0.027	3.799	-0.980	1.369	-0.031	-1.246	-1.072	-0.002
4	B	22	ARG	1	0.833	0.909	5.656	0.179	0.179	0.000	0.000	0.000	0.000
5	B	23	ILE	0	0.023	0.026	9.433	-0.034	-0.034	0.000	0.000	0.000	0.000
6	B	24	ALA	0	-0.003	-0.008	12.004	0.083	0.083	0.000	0.000	0.000	0.000
7	B	25	GLN	0	-0.068	-0.049	14.385	0.036	0.036	0.000	0.000	0.000	0.000
8	B	26	ILE	0	0.045	0.021	15.892	-0.054	-0.054	0.000	0.000	0.000	0.000
9	B	27	ILE	0	0.004	0.017	18.084	0.036	0.036	0.000	0.000	0.000	0.000
10	B	28	GLY	0	0.082	0.044	20.970	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	29	PRO	0	0.003	-0.009	19.483	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	30	VAL	0	0.011	0.014	16.746	-0.051	-0.051	0.000	0.000	0.000	0.000
13	B	31	LEU	0	-0.024	-0.023	12.509	0.039	0.039	0.000	0.000	0.000	0.000
14	B	32	ASN	0	-0.001	0.001	12.971	-0.083	-0.083	0.000	0.000	0.000	0.000
15	B	33	VAL	0	0.022	0.010	6.891	0.116	0.116	0.000	0.000	0.000	0.000
16	B	34	ALA	0	0.015	0.001	8.978	-0.047	-0.047	0.000	0.000	0.000	0.000
17	B	35	PHE	0	0.042	0.018	2.505	-1.471	-0.686	1.167	-0.463	-1.489	-0.003
18	B	36	PRO	0	0.000	-0.001	4.051	-0.023	0.095	-0.001	-0.019	-0.098	0.000
19	B	37	PRO	0	0.004	-0.014	6.932	-0.063	-0.063	0.000	0.000	0.000	0.000
20	B	38	GLY	0	-0.022	0.014	7.584	-0.145	-0.145	0.000	0.000	0.000	0.000
21	B	39	LYN	0	-0.026	-0.012	2.047	-7.822	-5.581	8.594	-3.687	-7.149	0.025
22	B	40	MET	0	-0.009	-0.011	3.844	-0.676	-0.423	0.003	-0.074	-0.183	0.000
23	B	41	PRO	0	0.001	0.031	3.489	-0.896	-0.519	0.004	-0.068	-0.313	0.000
24	B	42	ASN	0	0.010	-0.005	4.368	1.391	1.477	-0.001	-0.015	-0.069	0.000
25	B	43	ILE	0	0.018	-0.006	7.594	0.007	0.007	0.000	0.000	0.000	0.000
26	B	44	TYR	0	-0.029	-0.035	10.698	0.044	0.044	0.000	0.000	0.000	0.000
27	B	45	ASN	0	-0.009	0.012	5.433	0.848	0.848	0.000	0.000	0.000	0.000
28	B	46	ALA	0	-0.029	-0.020	8.500	-0.097	-0.097	0.000	0.000	0.000	0.000
29	B	47	LEU	0	-0.042	-0.014	4.875	-0.121	-0.121	0.000	0.000	0.000	0.000
30	B	48	ILE	0	0.026	0.013	7.375	0.036	0.036	0.000	0.000	0.000	0.000
31	B	49	VAL	0	-0.036	-0.038	8.170	0.014	0.014	0.000	0.000	0.000	0.000
32	B	50	LYS	1	0.888	0.924	7.565	0.528	0.528	0.000	0.000	0.000	0.000
33	B	51	GLY	0	0.007	0.021	11.946	0.033	0.033	0.000	0.000	0.000	0.000
34	B	52	ARG	1	0.787	0.847	15.647	0.181	0.181	0.000	0.000	0.000	0.000
35	B	53	ASP	-1	-0.836	-0.894	18.725	-0.161	-0.161	0.000	0.000	0.000	0.000
36	B	54	THR	0	-0.017	-0.023	22.233	0.004	0.004	0.000	0.000	0.000	0.000
37	B	55	ALA	0	-0.035	0.006	24.009	0.006	0.006	0.000	0.000	0.000	0.000
38	B	56	GLY	0	0.108	0.048	22.123	0.009	0.009	0.000	0.000	0.000	0.000
39	B	57	GLN	0	-0.058	-0.029	16.660	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	58	PRO	0	-0.009	0.023	17.223	0.002	0.002	0.000	0.000	0.000	0.000
41	B	59	MET	0	0.014	-0.009	10.181	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	60	ASN	0	0.059	0.025	13.675	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	61	VAL	0	-0.013	0.010	13.810	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	62	THR	0	0.079	0.057	11.933	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	63	CYS	0	-0.078	-0.028	10.920	0.048	0.048	0.000	0.000	0.000	0.000
46	B	64	GLU	-1	-0.714	-0.797	11.218	-0.735	-0.735	0.000	0.000	0.000	0.000
47	B	65	VAL	0	-0.007	0.005	7.194	0.147	0.147	0.000	0.000	0.000	0.000
48	B	66	GLN	0	-0.010	-0.020	10.421	0.108	0.108	0.000	0.000	0.000	0.000
49	B	67	GLN	0	0.009	-0.002	12.285	0.115	0.115	0.000	0.000	0.000	0.000
50	B	68	LEU	0	0.032	0.023	8.888	-0.101	-0.101	0.000	0.000	0.000	0.000
51	B	69	LEU	0	-0.027	-0.014	12.129	0.113	0.113	0.000	0.000	0.000	0.000
52	B	70	GLY	0	0.058	0.056	13.329	0.086	0.086	0.000	0.000	0.000	0.000
53	B	71	ASN	0	-0.046	-0.048	14.434	0.015	0.015	0.000	0.000	0.000	0.000
54	B	72	ASN	0	0.016	0.011	9.633	0.014	0.014	0.000	0.000	0.000	0.000
55	B	73	ARG	1	0.895	0.934	10.187	0.327	0.327	0.000	0.000	0.000	0.000
56	B	74	VAL	0	0.025	0.036	7.559	0.023	0.023	0.000	0.000	0.000	0.000
57	B	75	ARG	1	0.793	0.886	10.421	0.554	0.554	0.000	0.000	0.000	0.000
58	B	76	ALA	0	0.009	-0.009	10.998	-0.156	-0.156	0.000	0.000	0.000	0.000
59	B	77	VAL	0	0.032	0.037	13.185	0.094	0.094	0.000	0.000	0.000	0.000
60	B	78	ALA	0	0.008	-0.009	14.807	-0.056	-0.056	0.000	0.000	0.000	0.000
61	B	79	MET	0	-0.058	-0.025	15.521	0.006	0.006	0.000	0.000	0.000	0.000
62	B	80	SER	0	-0.012	-0.021	17.488	0.039	0.039	0.000	0.000	0.000	0.000
63	B	81	ALA	0	0.010	0.000	18.987	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	82	THR	0	-0.027	-0.025	16.991	0.007	0.007	0.000	0.000	0.000	0.000
65	B	83	ASP	-1	-0.823	-0.908	19.463	-0.195	-0.195	0.000	0.000	0.000	0.000
66	B	84	GLY	0	0.019	0.008	21.862	0.003	0.003	0.000	0.000	0.000	0.000
67	B	85	LEU	0	-0.054	-0.013	15.236	0.002	0.002	0.000	0.000	0.000	0.000
68	B	86	THR	0	0.017	-0.010	17.092	0.023	0.023	0.000	0.000	0.000	0.000
69	B	87	ARG	1	0.945	0.967	15.568	0.136	0.136	0.000	0.000	0.000	0.000
70	B	88	GLY	0	-0.008	-0.001	13.495	0.039	0.039	0.000	0.000	0.000	0.000
71	B	89	MET	0	-0.060	-0.007	12.504	0.010	0.010	0.000	0.000	0.000	0.000
72	B	90	GLU	-1	-0.803	-0.894	8.004	-0.261	-0.261	0.000	0.000	0.000	0.000
73	B	91	VAL	0	-0.031	-0.014	6.198	0.057	0.057	0.000	0.000	0.000	0.000
74	B	92	ILE	0	0.005	-0.007	1.947	-2.097	-1.706	2.926	-1.407	-1.910	0.005
75	B	93	ASP	-1	-0.848	-0.949	2.057	-21.326	-28.027	22.204	-7.602	-7.901	-0.010
76	B	94	THR	0	-0.018	-0.007	2.822	-1.204	-1.289	0.766	0.742	-1.423	-0.008
77	B	95	GLY	0	-0.007	0.005	5.205	0.048	0.048	0.000	0.000	0.000	0.000
78	B	96	ALA	0	-0.032	-0.014	6.003	0.324	0.324	0.000	0.000	0.000	0.000
79	B	97	PRO	0	-0.002	-0.004	8.889	-0.092	-0.092	0.000	0.000	0.000	0.000
80	B	98	LEU	0	0.012	0.001	11.356	0.081	0.081	0.000	0.000	0.000	0.000
81	B	99	SER	0	-0.044	-0.020	13.730	0.035	0.035	0.000	0.000	0.000	0.000
82	B	100	VAL	0	0.049	0.035	15.481	0.030	0.030	0.000	0.000	0.000	0.000
83	B	101	PRO	0	0.019	-0.003	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	102	VAL	0	-0.016	-0.013	20.930	0.005	0.005	0.000	0.000	0.000	0.000
85	B	103	GLY	0	0.050	0.015	24.039	0.010	0.010	0.000	0.000	0.000	0.000
86	B	104	GLY	0	0.038	0.022	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	105	PRO	0	-0.010	0.013	26.726	0.001	0.001	0.000	0.000	0.000	0.000
88	B	106	THR	0	-0.059	-0.052	25.774	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	107	LEU	0	0.013	-0.020	28.509	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	108	GLY	0	-0.018	-0.001	32.226	0.005	0.005	0.000	0.000	0.000	0.000
91	B	109	ARG	1	0.711	0.817	27.853	0.115	0.115	0.000	0.000	0.000	0.000
92	B	110	ILE	0	-0.019	-0.012	28.638	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	111	PHE	0	-0.058	-0.019	23.374	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	112	ASN	0	0.010	0.010	20.444	0.000	0.000	0.000	0.000	0.000	0.000
95	B	113	VAL	0	0.012	-0.022	20.203	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	114	LEU	0	-0.058	-0.036	15.792	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	115	GLY	0	-0.004	0.000	18.174	0.003	0.003	0.000	0.000	0.000	0.000
98	B	116	GLU	-1	-0.878	-0.930	18.060	-0.228	-0.228	0.000	0.000	0.000	0.000
99	B	117	PRO	0	-0.015	-0.009	21.495	0.000	0.000	0.000	0.000	0.000	0.000
100	B	118	VAL	0	0.011	-0.005	24.700	0.002	0.002	0.000	0.000	0.000	0.000
101	B	119	ASP	-1	-0.752	-0.844	27.066	-0.114	-0.114	0.000	0.000	0.000	0.000
102	B	120	ASN	0	-0.057	-0.027	29.000	0.003	0.003	0.000	0.000	0.000	0.000
103	B	121	LEU	0	0.032	0.023	29.677	0.009	0.009	0.000	0.000	0.000	0.000
104	B	122	ARG	1	0.933	0.968	28.333	0.063	0.063	0.000	0.000	0.000	0.000
105	B	123	PRO	0	0.021	0.011	23.521	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	124	VAL	0	0.034	0.022	23.434	0.006	0.006	0.000	0.000	0.000	0.000
107	B	125	ASP	-1	-0.933	-0.951	23.534	-0.089	-0.089	0.000	0.000	0.000	0.000
108	B	126	THR	0	-0.034	-0.027	22.143	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	127	ARG	1	0.922	0.970	23.731	0.085	0.085	0.000	0.000	0.000	0.000
110	B	128	THR	0	0.001	-0.017	19.871	0.010	0.010	0.000	0.000	0.000	0.000
111	B	129	THR	0	-0.002	0.027	15.887	0.002	0.002	0.000	0.000	0.000	0.000
112	B	130	SER	0	0.030	0.016	18.609	0.008	0.008	0.000	0.000	0.000	0.000
113	B	131	PRO	0	-0.012	0.007	15.490	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	132	ILE	0	0.071	0.028	16.662	0.027	0.027	0.000	0.000	0.000	0.000
115	B	133	HIS	0	-0.085	-0.032	14.479	0.056	0.056	0.000	0.000	0.000	0.000
116	B	134	ARG	1	0.920	0.951	17.518	0.258	0.258	0.000	0.000	0.000	0.000
117	B	135	SER	0	-0.029	-0.018	20.250	0.003	0.003	0.000	0.000	0.000	0.000
118	B	136	ALA	0	0.008	0.004	22.430	0.014	0.014	0.000	0.000	0.000	0.000
119	B	137	PRO	0	0.015	0.020	26.001	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	138	ALA	0	0.024	0.013	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	139	PHE	0	0.048	0.006	30.067	0.008	0.008	0.000	0.000	0.000	0.000
122	B	140	THR	0	-0.042	-0.026	33.294	0.005	0.005	0.000	0.000	0.000	0.000
123	B	141	GLN	0	-0.053	-0.027	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	142	LEU	0	0.044	0.039	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	143	ASP	-1	-0.808	-0.925	35.962	-0.085	-0.085	0.000	0.000	0.000	0.000
126	B	144	THR	0	-0.015	-0.007	39.482	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	145	LYS	1	0.832	0.921	41.369	0.091	0.091	0.000	0.000	0.000	0.000
128	B	146	LEU	0	0.000	0.004	43.587	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	147	SER	0	0.042	0.026	45.359	0.005	0.005	0.000	0.000	0.000	0.000
130	B	148	ILE	0	0.039	0.012	46.218	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	149	PHE	0	0.022	-0.010	41.911	0.000	0.000	0.000	0.000	0.000	0.000
132	B	150	GLU	-1	-0.890	-0.950	47.194	-0.063	-0.063	0.000	0.000	0.000	0.000
133	B	151	THR	0	-0.004	-0.005	46.567	0.000	0.000	0.000	0.000	0.000	0.000
134	B	152	GLY	0	0.041	0.032	49.100	0.000	0.000	0.000	0.000	0.000	0.000
135	B	153	ILE	0	0.026	0.024	48.436	0.001	0.001	0.000	0.000	0.000	0.000
136	B	154	LYS	1	0.869	0.941	52.524	0.054	0.054	0.000	0.000	0.000	0.000
137	B	155	VAL	0	-0.012	-0.015	52.087	0.001	0.001	0.000	0.000	0.000	0.000
138	B	156	VAL	0	0.036	0.018	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	157	ASN	0	-0.011	0.001	49.210	0.001	0.001	0.000	0.000	0.000	0.000
140	B	158	LEU	0	0.051	0.029	51.731	0.001	0.001	0.000	0.000	0.000	0.000
141	B	159	LEU	0	-0.042	-0.013	52.865	0.001	0.001	0.000	0.000	0.000	0.000
142	B	160	ALA	0	0.022	-0.010	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	161	PRO	0	-0.028	0.000	48.001	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	162	TYR	0	0.069	0.027	44.023	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	163	ARG	1	0.937	0.942	42.806	0.095	0.095	0.000	0.000	0.000	0.000
146	B	164	ARG	1	0.909	0.960	41.965	0.074	0.074	0.000	0.000	0.000	0.000
147	B	165	GLY	0	-0.013	-0.014	38.042	0.002	0.002	0.000	0.000	0.000	0.000
148	B	166	GLY	0	0.013	-0.006	37.458	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	167	LYS	1	0.784	0.894	32.440	0.166	0.166	0.000	0.000	0.000	0.000
150	B	168	ILE	0	0.019	0.010	37.459	0.002	0.002	0.000	0.000	0.000	0.000
151	B	169	GLY	0	0.057	0.030	38.302	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	170	LEU	0	-0.051	-0.024	39.373	0.007	0.007	0.000	0.000	0.000	0.000
153	B	171	PHE	0	0.032	0.006	38.200	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	172	GLY	0	0.093	0.038	41.617	0.006	0.006	0.000	0.000	0.000	0.000
155	B	173	GLY	0	0.055	0.043	41.664	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	174	ALA	0	-0.038	-0.035	42.033	0.001	0.001	0.000	0.000	0.000	0.000
157	B	175	GLY	0	-0.019	0.003	42.936	0.005	0.005	0.000	0.000	0.000	0.000
158	B	176	VAL	0	0.033	0.015	44.375	0.003	0.003	0.000	0.000	0.000	0.000
159	B	177	GLY	0	0.055	0.021	45.188	0.003	0.003	0.000	0.000	0.000	0.000
160	B	178	LYS	1	0.872	0.938	39.087	0.119	0.119	0.000	0.000	0.000	0.000
161	B	179	THR	0	0.052	0.035	40.063	0.000	0.000	0.000	0.000	0.000	0.000
162	B	180	VAL	0	0.020	-0.005	41.756	0.001	0.001	0.000	0.000	0.000	0.000
163	B	181	LEU	0	-0.002	0.009	44.084	0.003	0.003	0.000	0.000	0.000	0.000
164	B	182	ILE	0	-0.017	-0.006	38.191	0.001	0.001	0.000	0.000	0.000	0.000
165	B	183	MET	0	-0.016	-0.004	40.493	0.000	0.000	0.000	0.000	0.000	0.000
166	B	184	GLU	-1	-0.704	-0.850	43.466	-0.070	-0.070	0.000	0.000	0.000	0.000
167	B	185	LEU	0	-0.005	0.008	42.930	0.002	0.002	0.000	0.000	0.000	0.000
168	B	186	ILE	0	0.009	-0.001	38.833	0.000	0.000	0.000	0.000	0.000	0.000
169	B	187	ASN	0	-0.074	-0.029	42.844	0.003	0.003	0.000	0.000	0.000	0.000
170	B	188	ASN	0	-0.015	-0.036	46.338	0.003	0.003	0.000	0.000	0.000	0.000
171	B	189	ILE	0	-0.047	-0.017	43.883	0.002	0.002	0.000	0.000	0.000	0.000
172	B	190	ALA	0	-0.019	-0.002	40.536	0.000	0.000	0.000	0.000	0.000	0.000
173	B	191	LYS	1	0.861	0.935	42.540	0.076	0.076	0.000	0.000	0.000	0.000
174	B	192	ALA	0	-0.004	0.004	44.494	0.002	0.002	0.000	0.000	0.000	0.000
175	B	193	HIS	0	-0.030	-0.002	39.669	0.006	0.006	0.000	0.000	0.000	0.000
176	B	194	GLY	0	-0.030	-0.010	43.214	0.001	0.001	0.000	0.000	0.000	0.000
177	B	195	GLY	0	-0.006	-0.018	39.954	0.000	0.000	0.000	0.000	0.000	0.000
178	B	196	VAL	0	-0.001	0.013	33.557	0.001	0.001	0.000	0.000	0.000	0.000
179	B	197	SER	0	-0.002	-0.013	35.967	0.000	0.000	0.000	0.000	0.000	0.000
180	B	198	VAL	0	-0.030	-0.015	29.924	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	199	PHE	0	0.013	0.019	32.684	0.002	0.002	0.000	0.000	0.000	0.000
182	B	200	GLY	0	-0.011	-0.018	30.012	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	201	GLY	0	0.008	-0.002	29.795	0.009	0.009	0.000	0.000	0.000	0.000
184	B	202	VAL	0	-0.035	-0.030	27.681	-0.016	-0.016	0.000	0.000	0.000	0.000
185	B	203	GLY	0	0.028	0.009	29.397	0.006	0.006	0.000	0.000	0.000	0.000
186	B	204	GLU	-1	-0.743	-0.872	30.814	-0.130	-0.130	0.000	0.000	0.000	0.000
187	B	205	ARG	1	0.876	0.916	33.550	0.109	0.109	0.000	0.000	0.000	0.000
188	B	206	THR	0	0.057	0.016	33.469	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	207	ARG	1	0.866	0.930	35.269	0.096	0.096	0.000	0.000	0.000	0.000
190	B	208	GLU	-1	-0.786	-0.873	37.974	-0.107	-0.107	0.000	0.000	0.000	0.000
191	B	209	GLY	0	-0.024	0.000	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	210	ASN	0	-0.042	-0.040	36.009	0.003	0.003	0.000	0.000	0.000	0.000
193	B	211	ASP	-1	-0.818	-0.901	37.850	-0.088	-0.088	0.000	0.000	0.000	0.000
194	B	212	LEU	0	0.042	0.018	36.470	0.003	0.003	0.000	0.000	0.000	0.000
195	B	213	TYR	0	-0.018	-0.013	34.474	0.004	0.004	0.000	0.000	0.000	0.000
196	B	214	MET	0	-0.020	-0.036	38.285	0.004	0.004	0.000	0.000	0.000	0.000
197	B	215	GLU	-1	-0.853	-0.918	41.391	-0.076	-0.076	0.000	0.000	0.000	0.000
198	B	216	MET	0	-0.072	-0.024	39.002	0.004	0.004	0.000	0.000	0.000	0.000
199	B	217	LYS	1	0.899	0.959	37.149	0.084	0.084	0.000	0.000	0.000	0.000
200	B	218	GLU	-1	-0.892	-0.933	41.757	-0.058	-0.058	0.000	0.000	0.000	0.000
201	B	219	SER	0	-0.121	-0.070	44.561	0.001	0.001	0.000	0.000	0.000	0.000
202	B	220	GLY	0	0.058	0.027	43.642	0.001	0.001	0.000	0.000	0.000	0.000
203	B	221	VAL	0	-0.058	-0.022	39.294	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	222	ILE	0	-0.074	-0.036	35.907	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	223	ASN	0	0.022	0.019	35.345	0.003	0.003	0.000	0.000	0.000	0.000
206	B	224	GLU	-1	-0.874	-0.920	39.101	-0.057	-0.057	0.000	0.000	0.000	0.000
207	B	225	GLN	0	0.001	-0.011	41.061	0.003	0.003	0.000	0.000	0.000	0.000
208	B	226	ASN	0	-0.057	-0.021	35.584	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	227	ILE	0	-0.025	-0.012	38.114	0.001	0.001	0.000	0.000	0.000	0.000
210	B	228	ALA	0	-0.081	-0.053	35.670	0.000	0.000	0.000	0.000	0.000	0.000
211	B	229	GLU	-1	-0.888	-0.937	37.606	-0.058	-0.058	0.000	0.000	0.000	0.000
212	B	230	SER	0	-0.004	-0.020	36.013	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	231	LYS	1	0.881	0.945	37.123	0.077	0.077	0.000	0.000	0.000	0.000
214	B	232	VAL	0	0.028	0.010	34.969	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	233	ALA	0	0.022	0.027	29.842	0.003	0.003	0.000	0.000	0.000	0.000
216	B	234	LEU	0	0.017	0.016	30.902	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	235	VAL	0	0.013	0.008	25.141	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	236	TYR	0	0.005	0.006	27.767	0.000	0.000	0.000	0.000	0.000	0.000
219	B	237	GLY	0	0.031	0.026	26.423	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	238	GLN	0	0.010	0.004	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	239	MET	0	-0.061	-0.037	28.721	-0.008	-0.008	0.000	0.000	0.000	0.000
222	B	240	ASN	0	-0.051	-0.032	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	241	GLU	-1	-0.872	-0.905	24.574	-0.212	-0.212	0.000	0.000	0.000	0.000
224	B	242	PRO	0	0.051	0.016	21.497	0.003	0.003	0.000	0.000	0.000	0.000
225	B	243	PRO	0	0.042	0.022	22.022	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	244	GLY	0	0.002	-0.008	19.316	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	245	ALA	0	0.006	0.001	19.384	-0.025	-0.025	0.000	0.000	0.000	0.000
228	B	246	ARG	1	0.893	0.950	21.926	0.218	0.218	0.000	0.000	0.000	0.000
229	B	247	MET	0	-0.011	0.031	19.372	0.006	0.006	0.000	0.000	0.000	0.000
230	B	248	ARG	1	0.783	0.828	17.158	0.483	0.483	0.000	0.000	0.000	0.000
231	B	249	VAL	0	0.066	0.051	21.819	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	250	GLY	0	0.039	0.019	24.222	0.015	0.015	0.000	0.000	0.000	0.000
233	B	251	LEU	0	-0.007	-0.016	19.917	0.011	0.011	0.000	0.000	0.000	0.000
234	B	252	THR	0	-0.050	0.016	21.399	-0.017	-0.017	0.000	0.000	0.000	0.000
235	B	253	ALA	0	0.014	-0.003	23.182	0.014	0.014	0.000	0.000	0.000	0.000
236	B	254	LEU	0	0.013	0.001	25.050	0.015	0.015	0.000	0.000	0.000	0.000
237	B	255	THR	0	0.003	-0.012	20.515	0.000	0.000	0.000	0.000	0.000	0.000
238	B	256	MET	0	-0.024	-0.019	23.767	0.005	0.005	0.000	0.000	0.000	0.000
239	B	257	ALA	0	0.029	0.016	26.249	0.016	0.016	0.000	0.000	0.000	0.000
240	B	258	GLU	-1	-0.854	-0.899	22.683	-0.288	-0.288	0.000	0.000	0.000	0.000
241	B	259	TYR	0	0.002	0.005	25.374	0.002	0.002	0.000	0.000	0.000	0.000
242	B	260	PHE	0	-0.002	-0.019	27.886	0.011	0.011	0.000	0.000	0.000	0.000
243	B	261	ARG	1	0.741	0.854	28.035	0.185	0.185	0.000	0.000	0.000	0.000
244	B	262	ASP	-1	-0.769	-0.860	28.973	-0.161	-0.161	0.000	0.000	0.000	0.000
245	B	263	VAL	0	-0.056	-0.023	26.987	0.006	0.006	0.000	0.000	0.000	0.000
246	B	264	ASN	0	-0.115	-0.063	30.416	0.006	0.006	0.000	0.000	0.000	0.000
247	B	265	GLU	-1	-0.913	-0.938	33.447	-0.081	-0.081	0.000	0.000	0.000	0.000
248	B	266	GLN	0	-0.018	-0.007	34.696	0.008	0.008	0.000	0.000	0.000	0.000
249	B	267	ASP	-1	-0.844	-0.909	36.123	-0.103	-0.103	0.000	0.000	0.000	0.000
250	B	268	VAL	0	-0.036	-0.007	32.752	0.003	0.003	0.000	0.000	0.000	0.000
251	B	269	LEU	0	-0.004	0.004	35.968	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	270	LEU	0	-0.003	-0.015	29.577	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	271	PHE	0	0.036	-0.002	33.912	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	272	ILE	0	0.002	0.007	29.733	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	273	ASP	-1	-0.868	-0.939	33.401	-0.123	-0.123	0.000	0.000	0.000	0.000
256	B	274	ASN	0	-0.015	-0.050	33.741	-0.008	-0.008	0.000	0.000	0.000	0.000
257	B	275	ILE	0	0.051	0.025	28.533	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	276	PHE	0	0.039	0.017	30.575	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	277	ARG	1	0.759	0.895	30.781	0.141	0.141	0.000	0.000	0.000	0.000
260	B	278	PHE	0	-0.021	0.005	23.629	-0.010	-0.010	0.000	0.000	0.000	0.000
261	B	279	VAL	0	0.030	0.011	26.336	-0.021	-0.021	0.000	0.000	0.000	0.000
262	B	280	GLN	0	-0.045	-0.024	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	281	ALA	0	0.007	-0.004	25.367	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	282	GLY	0	0.029	-0.011	23.881	-0.023	-0.023	0.000	0.000	0.000	0.000
265	B	283	SER	0	-0.026	-0.016	24.571	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	284	GLU	-1	-0.885	-0.953	25.687	-0.223	-0.223	0.000	0.000	0.000	0.000
267	B	285	VAL	0	0.014	0.006	20.383	-0.005	-0.005	0.000	0.000	0.000	0.000
268	B	286	SER	0	0.040	0.013	21.856	-0.021	-0.021	0.000	0.000	0.000	0.000
269	B	287	ALA	0	0.039	0.023	23.019	-0.013	-0.013	0.000	0.000	0.000	0.000
270	B	288	LEU	0	-0.019	-0.007	21.425	0.005	0.005	0.000	0.000	0.000	0.000
271	B	289	LEU	0	-0.060	-0.033	16.999	-0.023	-0.023	0.000	0.000	0.000	0.000
272	B	290	GLY	0	-0.033	0.009	19.914	-0.021	-0.021	0.000	0.000	0.000	0.000
273	B	291	ARG	1	0.851	0.950	18.863	0.420	0.420	0.000	0.000	0.000	0.000
274	B	292	MET	0	0.004	-0.007	24.283	0.018	0.018	0.000	0.000	0.000	0.000
275	B	293	PRO	0	-0.002	-0.003	28.039	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	294	SER	0	0.009	0.006	30.077	0.010	0.010	0.000	0.000	0.000	0.000
277	B	295	ALA	0	-0.022	-0.012	32.259	0.007	0.007	0.000	0.000	0.000	0.000
278	B	296	VAL	0	0.056	0.015	34.855	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	297	GLY	0	-0.011	0.006	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	298	TYR	0	-0.043	-0.042	30.502	-0.017	-0.017	0.000	0.000	0.000	0.000
281	B	299	GLN	0	-0.029	-0.027	25.488	0.021	0.021	0.000	0.000	0.000	0.000
282	B	300	PRO	0	-0.012	-0.006	25.100	0.007	0.007	0.000	0.000	0.000	0.000
283	B	301	THR	0	-0.078	-0.072	22.287	0.010	0.010	0.000	0.000	0.000	0.000
284	B	302	LEU	0	0.010	0.012	25.511	-0.013	-0.013	0.000	0.000	0.000	0.000
285	B	303	SER	0	0.039	0.008	28.144	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	304	THR	0	0.000	0.002	23.366	0.003	0.003	0.000	0.000	0.000	0.000
287	B	305	GLU	-1	-0.816	-0.880	22.241	-0.367	-0.367	0.000	0.000	0.000	0.000
288	B	306	MET	0	-0.019	-0.003	24.572	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	307	GLY	0	0.045	0.030	27.000	0.015	0.015	0.000	0.000	0.000	0.000
290	B	308	SER	0	0.008	-0.020	22.978	0.006	0.006	0.000	0.000	0.000	0.000
291	B	309	LEU	0	-0.090	-0.039	21.675	-0.010	-0.010	0.000	0.000	0.000	0.000
292	B	310	GLN	0	0.068	0.028	25.716	0.012	0.012	0.000	0.000	0.000	0.000
293	B	311	GLU	-1	-0.901	-0.934	28.194	-0.178	-0.178	0.000	0.000	0.000	0.000
294	B	312	ARG	1	0.767	0.855	20.887	0.335	0.335	0.000	0.000	0.000	0.000
295	B	313	ILE	0	-0.050	-0.013	27.790	0.007	0.007	0.000	0.000	0.000	0.000
296	B	314	THR	0	0.023	-0.009	30.395	0.010	0.010	0.000	0.000	0.000	0.000
297	B	315	SER	0	0.043	0.052	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	316	THR	0	-0.029	-0.003	31.257	0.001	0.001	0.000	0.000	0.000	0.000
299	B	317	LYS	1	0.865	0.924	34.716	0.105	0.105	0.000	0.000	0.000	0.000
300	B	318	GLU	-1	-0.870	-0.935	31.739	-0.128	-0.128	0.000	0.000	0.000	0.000
301	B	319	GLY	0	0.054	0.038	35.294	0.004	0.004	0.000	0.000	0.000	0.000
302	B	320	SER	0	-0.127	-0.071	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	321	ILE	0	0.027	0.001	31.751	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	322	THR	0	-0.014	0.019	35.203	0.001	0.001	0.000	0.000	0.000	0.000
305	B	323	SER	0	-0.024	-0.014	33.891	0.000	0.000	0.000	0.000	0.000	0.000
306	B	324	ILE	0	0.018	0.025	35.928	0.001	0.001	0.000	0.000	0.000	0.000
307	B	325	GLN	0	0.008	-0.003	32.002	0.001	0.001	0.000	0.000	0.000	0.000
308	B	326	ALA	0	0.043	0.039	35.963	0.007	0.007	0.000	0.000	0.000	0.000
309	B	327	VAL	0	-0.022	-0.005	35.076	-0.011	-0.011	0.000	0.000	0.000	0.000
310	B	328	TYR	0	-0.051	-0.030	36.019	0.012	0.012	0.000	0.000	0.000	0.000
311	B	329	VAL	0	0.031	0.018	37.262	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	330	PRO	0	-0.045	-0.034	36.581	0.007	0.007	0.000	0.000	0.000	0.000
313	B	331	ALA	0	-0.005	-0.002	39.567	0.002	0.002	0.000	0.000	0.000	0.000
314	B	332	ASP	-1	-0.817	-0.874	43.126	-0.089	-0.089	0.000	0.000	0.000	0.000
315	B	333	ASP	-1	-0.808	-0.873	42.513	-0.104	-0.104	0.000	0.000	0.000	0.000
316	B	334	LEU	0	-0.006	-0.008	41.735	-0.006	-0.006	0.000	0.000	0.000	0.000
317	B	335	THR	0	-0.113	-0.083	41.214	-0.005	-0.005	0.000	0.000	0.000	0.000
318	B	336	ASP	-1	-0.750	-0.864	36.946	-0.151	-0.151	0.000	0.000	0.000	0.000
319	B	337	PRO	0	0.020	-0.009	34.498	-0.003	-0.003	0.000	0.000	0.000	0.000
320	B	338	ALA	0	-0.027	0.014	32.847	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	339	PRO	0	-0.001	0.007	34.017	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	340	ALA	0	0.054	0.040	36.723	0.001	0.001	0.000	0.000	0.000	0.000
323	B	341	THR	0	-0.062	-0.053	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	342	THR	0	-0.056	-0.053	33.854	-0.006	-0.006	0.000	0.000	0.000	0.000
325	B	343	PHE	0	0.029	0.016	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	344	ALA	0	0.007	0.012	35.820	0.004	0.004	0.000	0.000	0.000	0.000
327	B	345	HIS	0	-0.072	-0.027	31.240	0.002	0.002	0.000	0.000	0.000	0.000
328	B	346	LEU	0	0.004	0.013	35.662	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	347	ASP	-1	-0.848	-0.904	38.803	-0.105	-0.105	0.000	0.000	0.000	0.000
330	B	348	ALA	0	-0.006	-0.027	41.688	0.007	0.007	0.000	0.000	0.000	0.000
331	B	349	THR	0	-0.031	-0.003	41.869	-0.005	-0.005	0.000	0.000	0.000	0.000
332	B	350	THR	0	-0.037	-0.030	43.641	0.004	0.004	0.000	0.000	0.000	0.000
333	B	351	VAL	0	0.005	0.017	44.205	-0.004	-0.004	0.000	0.000	0.000	0.000
334	B	352	LEU	0	-0.012	-0.002	44.945	0.004	0.004	0.000	0.000	0.000	0.000
335	B	353	SER	0	0.009	0.001	47.080	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	354	ARG	1	0.815	0.858	45.324	0.091	0.091	0.000	0.000	0.000	0.000
337	B	355	GLY	0	0.002	-0.002	50.456	0.002	0.002	0.000	0.000	0.000	0.000
338	B	356	LEU	0	-0.021	-0.019	53.210	0.003	0.003	0.000	0.000	0.000	0.000
339	B	357	ALA	0	0.067	0.032	51.015	0.001	0.001	0.000	0.000	0.000	0.000
340	B	358	ALA	0	-0.085	-0.029	53.154	0.001	0.001	0.000	0.000	0.000	0.000
341	B	359	LYS	1	0.915	0.964	55.484	0.060	0.060	0.000	0.000	0.000	0.000
342	B	360	GLY	0	0.006	0.011	56.589	0.002	0.002	0.000	0.000	0.000	0.000
343	B	361	ILE	0	-0.032	-0.013	55.542	0.001	0.001	0.000	0.000	0.000	0.000
344	B	362	TYR	0	-0.032	-0.011	50.765	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	363	PRO	0	0.053	0.019	49.722	0.002	0.002	0.000	0.000	0.000	0.000
346	B	364	ALA	0	0.040	0.033	50.281	0.001	0.001	0.000	0.000	0.000	0.000
347	B	365	VAL	0	-0.029	-0.019	48.680	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	366	ASP	-1	-0.800	-0.914	50.325	-0.069	-0.069	0.000	0.000	0.000	0.000
349	B	367	PRO	0	-0.030	-0.010	51.599	-0.002	-0.002	0.000	0.000	0.000	0.000
350	B	368	LEU	0	-0.060	-0.034	53.729	0.000	0.000	0.000	0.000	0.000	0.000
351	B	369	ASP	-1	-0.928	-0.956	47.731	-0.092	-0.092	0.000	0.000	0.000	0.000
352	B	370	SER	0	0.016	-0.017	47.256	-0.004	-0.004	0.000	0.000	0.000	0.000
353	B	371	THR	0	-0.004	0.013	45.966	0.003	0.003	0.000	0.000	0.000	0.000
354	B	372	SER	0	0.031	-0.016	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	373	THR	0	-0.014	-0.004	43.534	0.004	0.004	0.000	0.000	0.000	0.000
356	B	374	MET	0	-0.112	-0.020	46.711	0.003	0.003	0.000	0.000	0.000	0.000
357	B	375	LEU	0	-0.015	0.028	48.771	0.003	0.003	0.000	0.000	0.000	0.000
358	B	376	GLN	0	-0.024	-0.031	49.683	0.002	0.002	0.000	0.000	0.000	0.000
359	B	377	PRO	0	0.054	0.025	53.460	0.000	0.000	0.000	0.000	0.000	0.000
360	B	378	ARG	1	0.911	0.946	53.744	0.059	0.059	0.000	0.000	0.000	0.000
361	B	379	ILE	0	-0.058	-0.032	49.266	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	380	VAL	0	-0.049	-0.004	52.177	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	381	GLY	0	0.091	0.052	54.686	0.002	0.002	0.000	0.000	0.000	0.000
364	B	382	GLU	-1	-0.889	-0.965	58.401	-0.052	-0.052	0.000	0.000	0.000	0.000
365	B	383	GLU	-1	-0.877	-0.918	61.078	-0.045	-0.045	0.000	0.000	0.000	0.000
366	B	384	HIS	0	-0.004	-0.008	53.637	0.001	0.001	0.000	0.000	0.000	0.000
367	B	385	TYR	0	-0.003	-0.016	55.427	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	386	GLU	-1	-0.876	-0.934	58.300	-0.047	-0.047	0.000	0.000	0.000	0.000
369	B	387	ILE	0	0.000	0.017	60.855	0.000	0.000	0.000	0.000	0.000	0.000
370	B	388	ALA	0	0.032	0.029	56.226	0.000	0.000	0.000	0.000	0.000	0.000
371	B	389	GLN	0	-0.031	-0.022	57.650	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	390	ARG	1	0.873	0.922	59.456	0.046	0.046	0.000	0.000	0.000	0.000
373	B	391	VAL	0	-0.002	-0.011	58.756	0.001	0.001	0.000	0.000	0.000	0.000
374	B	392	LYS	1	0.881	0.934	52.649	0.071	0.071	0.000	0.000	0.000	0.000
375	B	393	GLU	-1	-0.865	-0.919	59.235	-0.049	-0.049	0.000	0.000	0.000	0.000
376	B	394	THR	0	-0.016	-0.007	62.151	0.001	0.001	0.000	0.000	0.000	0.000
377	B	395	LEU	0	-0.039	-0.016	58.166	0.000	0.000	0.000	0.000	0.000	0.000
378	B	396	GLN	0	-0.061	-0.027	58.506	-0.003	-0.003	0.000	0.000	0.000	0.000
379	B	397	ARG	1	0.900	0.929	61.005	0.046	0.046	0.000	0.000	0.000	0.000
380	B	398	TYR	0	0.054	0.019	63.014	0.001	0.001	0.000	0.000	0.000	0.000
381	B	399	LYS	1	0.883	0.950	54.853	0.067	0.067	0.000	0.000	0.000	0.000
382	B	400	GLU	-1	-0.877	-0.922	61.766	-0.055	-0.055	0.000	0.000	0.000	0.000
383	B	401	LEU	0	-0.017	-0.011	63.800	0.001	0.001	0.000	0.000	0.000	0.000
384	B	402	GLN	0	-0.059	-0.020	60.433	0.001	0.001	0.000	0.000	0.000	0.000
385	B	403	ASP	-1	-0.907	-0.954	62.689	-0.053	-0.053	0.000	0.000	0.000	0.000
386	B	404	ILE	0	-0.023	0.003	65.663	0.001	0.001	0.000	0.000	0.000	0.000
387	B	405	ILE	0	0.069	0.023	68.411	0.001	0.001	0.000	0.000	0.000	0.000
388	B	406	ALA	0	-0.122	-0.049	67.171	0.001	0.001	0.000	0.000	0.000	0.000
389	B	407	ILE	0	-0.067	-0.044	69.037	0.000	0.000	0.000	0.000	0.000	0.000
390	B	408	LEU	0	-0.067	-0.031	71.689	0.001	0.001	0.000	0.000	0.000	0.000
391	B	409	GLY	0	-0.004	0.022	73.493	0.001	0.001	0.000	0.000	0.000	0.000
392	B	410	LEU	0	0.010	-0.026	72.367	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	411	ASP	-1	-0.937	-0.976	76.012	-0.034	-0.034	0.000	0.000	0.000	0.000
394	B	412	GLU	-1	-0.909	-0.949	78.530	-0.031	-0.031	0.000	0.000	0.000	0.000
395	B	413	LEU	0	-0.067	-0.028	72.283	0.000	0.000	0.000	0.000	0.000	0.000
396	B	414	SER	0	0.005	-0.028	75.859	0.001	0.001	0.000	0.000	0.000	0.000
397	B	415	GLU	-1	-0.863	-0.941	76.731	-0.034	-0.034	0.000	0.000	0.000	0.000
398	B	416	GLU	-1	-0.947	-0.978	75.691	-0.036	-0.036	0.000	0.000	0.000	0.000
399	B	417	ASP	-1	-0.885	-0.905	72.191	-0.041	-0.041	0.000	0.000	0.000	0.000
400	B	418	ARG	1	0.792	0.904	72.011	0.033	0.033	0.000	0.000	0.000	0.000
401	B	419	LEU	0	-0.007	0.001	72.765	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	420	THR	0	-0.037	-0.037	68.177	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	421	VAL	0	0.015	0.014	68.136	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	422	ALA	0	0.014	0.016	68.122	-0.001	-0.001	0.000	0.000	0.000	0.000
405	B	423	ARG	1	0.914	0.946	68.277	0.039	0.039	0.000	0.000	0.000	0.000
406	B	424	ALA	0	0.060	0.028	64.201	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	425	ARG	1	0.813	0.906	63.942	0.044	0.044	0.000	0.000	0.000	0.000
408	B	426	LYS	1	0.862	0.956	65.106	0.039	0.039	0.000	0.000	0.000	0.000
409	B	427	ILE	0	-0.004	0.002	60.909	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	428	GLU	-1	-0.898	-0.990	59.922	-0.056	-0.056	0.000	0.000	0.000	0.000
411	B	429	ARG	1	0.783	0.895	59.921	0.047	0.047	0.000	0.000	0.000	0.000
412	B	430	PHE	0	0.016	0.023	61.385	0.000	0.000	0.000	0.000	0.000	0.000
413	B	431	LEU	0	-0.071	-0.029	56.364	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	432	SER	0	-0.029	-0.001	56.442	-0.003	-0.003	0.000	0.000	0.000	0.000
415	B	433	GLN	0	-0.012	-0.022	53.726	0.003	0.003	0.000	0.000	0.000	0.000
416	B	434	PRO	0	0.028	0.022	54.672	-0.003	-0.003	0.000	0.000	0.000	0.000
417	B	435	PHE	0	-0.049	-0.042	47.661	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	436	PHE	0	-0.014	-0.017	51.133	0.002	0.002	0.000	0.000	0.000	0.000
419	B	437	VAL	0	-0.011	0.003	46.193	0.000	0.000	0.000	0.000	0.000	0.000
420	B	438	ALA	0	-0.017	-0.017	49.539	0.000	0.000	0.000	0.000	0.000	0.000
421	B	439	GLU	-1	-0.876	-0.930	51.572	-0.055	-0.055	0.000	0.000	0.000	0.000
422	B	440	VAL	0	-0.034	-0.026	50.644	0.002	0.002	0.000	0.000	0.000	0.000
423	B	441	PHE	0	-0.100	-0.054	48.480	0.000	0.000	0.000	0.000	0.000	0.000
424	B	442	THR	0	-0.007	0.005	54.380	0.001	0.001	0.000	0.000	0.000	0.000
425	B	443	GLY	0	0.022	0.022	57.245	0.002	0.002	0.000	0.000	0.000	0.000
426	B	444	SER	0	-0.035	-0.017	58.766	0.002	0.002	0.000	0.000	0.000	0.000
427	B	445	PRO	0	0.011	0.004	58.160	-0.002	-0.002	0.000	0.000	0.000	0.000
428	B	446	GLY	0	0.017	0.014	55.695	0.000	0.000	0.000	0.000	0.000	0.000
429	B	447	LYS	1	0.833	0.896	56.262	0.051	0.051	0.000	0.000	0.000	0.000
430	B	448	TYR	0	-0.028	0.001	51.163	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	449	VAL	0	-0.002	0.001	55.183	0.002	0.002	0.000	0.000	0.000	0.000
432	B	450	GLY	0	0.010	0.015	54.714	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	451	LEU	0	0.018	0.009	53.285	0.001	0.001	0.000	0.000	0.000	0.000
434	B	452	ALA	0	-0.005	0.011	56.582	0.001	0.001	0.000	0.000	0.000	0.000
435	B	453	GLU	-1	-0.833	-0.918	59.964	-0.045	-0.045	0.000	0.000	0.000	0.000
436	B	454	THR	0	-0.018	-0.014	56.982	0.001	0.001	0.000	0.000	0.000	0.000
437	B	455	ILE	0	-0.041	-0.037	57.526	0.001	0.001	0.000	0.000	0.000	0.000
438	B	456	ARG	1	0.905	0.947	60.885	0.045	0.045	0.000	0.000	0.000	0.000
439	B	457	GLY	0	0.039	0.018	63.560	0.001	0.001	0.000	0.000	0.000	0.000
440	B	458	PHE	0	0.040	0.001	58.992	0.001	0.001	0.000	0.000	0.000	0.000
441	B	459	GLN	0	-0.058	-0.015	63.945	0.000	0.000	0.000	0.000	0.000	0.000
442	B	460	LEU	0	-0.003	-0.001	66.236	0.001	0.001	0.000	0.000	0.000	0.000
443	B	461	ILE	0	-0.021	-0.006	64.587	0.001	0.001	0.000	0.000	0.000	0.000
444	B	462	LEU	0	-0.079	-0.046	63.597	0.001	0.001	0.000	0.000	0.000	0.000
445	B	463	SER	0	-0.041	-0.051	67.973	0.000	0.000	0.000	0.000	0.000	0.000
446	B	464	GLY	0	-0.015	-0.022	71.181	0.001	0.001	0.000	0.000	0.000	0.000
447	B	465	GLU	-1	-0.904	-0.906	72.324	-0.036	-0.036	0.000	0.000	0.000	0.000
448	B	466	LEU	0	0.012	-0.007	69.292	0.000	0.000	0.000	0.000	0.000	0.000
449	B	467	ASP	-1	-0.797	-0.900	72.695	-0.039	-0.039	0.000	0.000	0.000	0.000
450	B	468	SER	0	-0.068	-0.028	74.384	0.000	0.000	0.000	0.000	0.000	0.000
451	B	469	LEU	0	0.011	0.018	71.248	0.000	0.000	0.000	0.000	0.000	0.000
452	B	470	PRO	0	0.028	0.003	72.014	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	471	GLU	-1	-0.731	-0.870	67.628	-0.045	-0.045	0.000	0.000	0.000	0.000
454	B	472	GLN	0	-0.061	-0.036	64.775	-0.001	-0.001	0.000	0.000	0.000	0.000
455	B	473	ALA	0	-0.002	0.009	67.594	0.000	0.000	0.000	0.000	0.000	0.000
456	B	474	PHE	0	0.027	0.008	64.427	0.000	0.000	0.000	0.000	0.000	0.000
457	B	475	TYR	0	-0.056	-0.027	59.432	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	476	LEU	0	-0.042	-0.020	57.823	0.001	0.001	0.000	0.000	0.000	0.000
459	B	477	VAL	0	0.029	0.035	60.923	0.001	0.001	0.000	0.000	0.000	0.000
460	B	478	GLY	0	-0.007	-0.015	60.083	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	479	ASN	0	0.030	0.002	60.686	-0.003	-0.003	0.000	0.000	0.000	0.000
462	B	480	ILE	0	0.055	0.017	63.116	0.000	0.000	0.000	0.000	0.000	0.000
463	B	481	ASP	-1	-0.878	-0.935	66.031	-0.040	-0.040	0.000	0.000	0.000	0.000
464	B	482	GLU	-1	-0.867	-0.931	63.053	-0.047	-0.047	0.000	0.000	0.000	0.000
465	B	483	ALA	0	-0.019	-0.012	65.911	0.000	0.000	0.000	0.000	0.000	0.000
466	B	484	THR	0	-0.048	-0.016	67.722	0.001	0.001	0.000	0.000	0.000	0.000
467	B	485	ALA	0	-0.057	-0.016	69.752	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:19:ASN)