FMO DATABASE

FMODB ID: LZLN9

Calculation Name: 5KH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KH1

Chain ID: A

ChEMBL ID:

UniProt ID: Q83R64

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	554
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10217146.738741
FMO2-HF: Nuclear repulsion	9997849.50507
FMO2-HF: Total energy	-219297.233672
FMO2-MP2: Total energy	-219941.8201

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:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-5.092	-1.94	0.138	-1.385	-1.905	-0.001

Interaction energy analysis for fragmet #1(A:22:THR)

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 : -0.016

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	24	ARG	1	0.926	0.970	3.319	-1.994	0.217	0.063	-1.069	-1.206	0.001
4	A	25	ALA	0	0.039	0.020	4.639	0.688	0.820	-0.001	-0.008	-0.122	0.000
5	A	26	TYR	0	-0.010	-0.019	5.963	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.798	-0.915	6.555	-0.579	-0.579	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.065	-0.055	3.376	-1.713	-0.904	0.076	-0.308	-0.577	-0.002
8	A	29	TYR	0	0.009	0.010	6.274	-0.159	-0.159	0.000	0.000	0.000	0.000
9	A	30	LEU	0	0.012	0.023	8.947	0.079	0.079	0.000	0.000	0.000	0.000
10	A	31	THR	0	0.013	-0.004	8.321	0.020	0.020	0.000	0.000	0.000	0.000
11	A	32	HIS	1	0.918	0.968	5.040	1.893	1.893	0.000	0.000	0.000	0.000
12	A	33	TRP	0	0.010	-0.009	10.496	0.111	0.111	0.000	0.000	0.000	0.000
13	A	34	THR	0	-0.081	-0.041	13.652	0.086	0.086	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.853	-0.929	10.678	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	36	TRP	0	-0.041	-0.008	15.031	0.037	0.037	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.931	0.991	16.580	0.340	0.340	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.053	-0.031	17.654	0.009	0.009	0.000	0.000	0.000	0.000
18	A	39	ASN	0	-0.023	-0.025	17.303	0.057	0.057	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.901	0.938	20.236	0.275	0.275	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.027	0.032	23.187	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	42	GLN	0	-0.053	-0.024	25.016	0.002	0.002	0.000	0.000	0.000	0.000
22	A	43	GLU	-1	-0.951	-0.991	28.179	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.884	-0.944	29.253	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	45	GLN	0	0.025	-0.010	27.002	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.811	0.941	19.607	0.398	0.398	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.899	-0.980	21.873	-0.266	-0.266	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.078	0.050	22.643	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.051	0.025	20.988	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	PHE	0	-0.014	-0.007	15.735	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.005	0.004	19.480	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.881	0.918	21.829	0.225	0.225	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.008	-0.008	15.012	0.010	0.010	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.012	0.010	17.167	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.011	0.010	18.483	0.014	0.014	0.000	0.000	0.000	0.000
35	A	56	CYS	0	-0.028	-0.002	19.280	0.007	0.007	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.009	-0.014	13.129	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	58	GLN	0	-0.076	-0.033	17.184	0.003	0.003	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.035	-0.030	19.413	0.032	0.032	0.000	0.000	0.000	0.000
39	A	60	GLN	0	-0.112	-0.054	18.411	0.014	0.014	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.869	-0.912	20.414	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	62	THR	0	0.003	-0.003	21.028	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	63	ASN	0	-0.046	-0.032	21.376	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.059	0.033	18.882	0.005	0.005	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.818	-0.899	23.434	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.020	-0.026	20.447	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.017	0.001	25.061	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.938	-0.957	27.438	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.003	0.014	24.308	0.003	0.003	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.035	0.011	26.479	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	71	LEU	0	-0.067	-0.046	21.484	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.029	0.022	22.656	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	73	THR	0	-0.002	-0.019	18.450	0.000	0.000	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.061	0.026	17.363	0.034	0.034	0.000	0.000	0.000	0.000
54	A	75	PRO	0	-0.011	0.011	13.881	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.917	-0.956	7.575	-2.365	-2.365	0.000	0.000	0.000	0.000
56	A	77	ILE	0	0.056	0.020	11.928	0.122	0.122	0.000	0.000	0.000	0.000
57	A	78	PRO	0	0.025	0.019	11.980	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.019	-0.021	11.261	0.067	0.067	0.000	0.000	0.000	0.000
59	A	80	GLY	0	-0.029	-0.009	13.822	0.060	0.060	0.000	0.000	0.000	0.000
60	A	81	ILE	0	0.022	0.027	17.022	0.038	0.038	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.882	0.951	18.967	0.174	0.174	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.030	-0.019	22.417	0.016	0.016	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.040	0.025	18.628	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	85	ASN	0	-0.029	-0.014	22.969	0.011	0.011	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.035	0.033	21.624	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	87	SER	0	0.021	0.010	25.098	0.004	0.004	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.942	0.951	28.386	0.148	0.148	0.000	0.000	0.000	0.000
68	A	89	ASN	0	0.049	0.046	26.021	0.000	0.000	0.000	0.000	0.000	0.000
69	A	90	ASN	0	-0.064	-0.033	27.898	0.011	0.011	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.022	0.000	21.050	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	92	SER	0	0.018	0.015	23.320	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.037	-0.003	19.814	0.015	0.015	0.000	0.000	0.000	0.000
73	A	94	ILE	0	-0.006	0.003	18.954	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	95	SER	0	-0.028	-0.002	14.225	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.019	-0.012	11.216	0.062	0.062	0.000	0.000	0.000	0.000
76	A	97	LEU	0	0.036	0.023	14.403	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	98	PRO	0	-0.026	0.005	14.997	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.069	0.009	16.014	0.048	0.048	0.000	0.000	0.000	0.000
79	A	100	SER	0	-0.105	-0.072	17.658	0.025	0.025	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.024	0.025	19.535	0.027	0.027	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.035	-0.055	21.281	0.023	0.023	0.000	0.000	0.000	0.000
82	A	103	GLN	0	0.028	0.014	25.118	0.006	0.006	0.000	0.000	0.000	0.000
83	A	104	LEU	0	0.008	-0.001	22.499	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.040	0.032	25.613	0.017	0.017	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.008	-0.009	24.095	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	107	SER	0	-0.021	-0.043	26.846	0.003	0.003	0.000	0.000	0.000	0.000
87	A	108	TYR	0	0.028	0.011	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.010	0.038	26.057	0.015	0.015	0.000	0.000	0.000	0.000
89	A	110	ARG	1	0.906	0.940	28.858	0.208	0.208	0.000	0.000	0.000	0.000
90	A	111	LEU	0	0.010	0.028	23.456	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	112	ILE	0	-0.004	-0.004	26.117	0.018	0.018	0.000	0.000	0.000	0.000
92	A	113	GLU	-1	-0.945	-0.980	21.398	-0.350	-0.350	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.030	0.014	23.607	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.034	0.029	18.667	0.006	0.006	0.000	0.000	0.000	0.000
95	A	116	ALA	0	-0.006	-0.015	17.788	0.037	0.037	0.000	0.000	0.000	0.000
96	A	117	LEU	0	0.016	0.007	19.204	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.024	0.008	19.860	0.015	0.015	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.012	-0.017	21.103	0.023	0.023	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.027	0.006	23.511	0.009	0.009	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.068	0.002	23.790	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	LYS	1	0.952	0.987	26.230	0.118	0.118	0.000	0.000	0.000	0.000
102	A	123	LEU	0	0.045	0.023	28.928	0.002	0.002	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.019	-0.002	26.104	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	125	ASN	0	0.008	0.013	28.679	0.008	0.008	0.000	0.000	0.000	0.000
105	A	126	ALA	0	0.017	0.012	28.101	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.021	0.009	29.990	0.014	0.014	0.000	0.000	0.000	0.000
107	A	128	HIS	0	-0.001	-0.007	32.414	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.109	-0.049	28.847	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	130	GLN	0	-0.041	-0.045	30.062	0.002	0.002	0.000	0.000	0.000	0.000
110	A	131	LEU	0	-0.026	0.004	26.931	0.008	0.008	0.000	0.000	0.000	0.000
111	A	132	ILE	0	0.037	0.001	30.211	0.009	0.009	0.000	0.000	0.000	0.000
112	A	133	THR	0	0.000	-0.006	27.550	0.013	0.013	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.064	0.029	28.313	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	135	PRO	0	-0.022	0.001	24.330	0.013	0.013	0.000	0.000	0.000	0.000
115	A	136	THR	0	-0.023	-0.028	24.583	0.011	0.011	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.035	0.026	25.473	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	138	PRO	0	-0.036	0.003	24.867	0.014	0.014	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.105	0.019	26.929	0.003	0.003	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.070	-0.037	27.874	0.002	0.002	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.065	-0.018	28.776	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	142	LYS	1	0.742	0.834	30.324	0.089	0.089	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.889	-0.940	32.256	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	144	LEU	0	0.001	0.006	30.903	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	145	HIS	0	-0.053	-0.029	32.926	0.007	0.007	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.074	-0.056	32.002	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.003	0.011	34.632	0.007	0.007	0.000	0.000	0.000	0.000
127	A	148	ASN	0	0.047	0.023	36.369	0.006	0.006	0.000	0.000	0.000	0.000
128	A	149	ASN	0	0.046	-0.014	31.753	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.009	-0.003	34.499	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.048	0.019	32.643	0.003	0.003	0.000	0.000	0.000	0.000
131	A	152	CYS	0	-0.019	-0.008	34.870	0.006	0.006	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.054	-0.021	33.389	0.007	0.007	0.000	0.000	0.000	0.000
133	A	154	LEU	0	0.015	0.013	33.682	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	155	PRO	0	-0.030	-0.007	29.845	0.009	0.009	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.003	-0.017	31.540	0.005	0.005	0.000	0.000	0.000	0.000
136	A	157	LEU	0	0.001	0.010	31.743	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	158	PRO	0	-0.032	0.014	31.258	0.008	0.008	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.862	-0.962	33.339	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.046	-0.040	32.336	0.003	0.003	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.056	-0.014	33.245	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.786	-0.869	35.943	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	163	THR	0	0.020	-0.008	36.863	0.000	0.000	0.000	0.000	0.000	0.000
143	A	164	LEU	0	0.009	0.007	36.292	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.774	-0.834	37.367	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.012	-0.025	36.397	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.038	-0.019	38.605	0.003	0.003	0.000	0.000	0.000	0.000
147	A	168	CYS	0	-0.054	-0.028	39.705	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.070	-0.023	37.018	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	170	GLY	0	0.023	0.012	39.741	0.003	0.003	0.000	0.000	0.000	0.000
150	A	171	LEU	0	0.027	0.008	37.699	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.030	0.014	41.206	0.004	0.004	0.000	0.000	0.000	0.000
152	A	173	VAL	0	-0.009	-0.016	38.907	0.004	0.004	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.051	0.018	39.866	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.031	-0.003	36.771	0.005	0.005	0.000	0.000	0.000	0.000
155	A	176	PRO	0	0.005	-0.013	38.617	0.002	0.002	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.031	0.021	39.236	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	178	PRO	0	-0.060	-0.005	37.022	0.005	0.005	0.000	0.000	0.000	0.000
158	A	179	PHE	0	0.025	-0.013	39.532	0.002	0.002	0.000	0.000	0.000	0.000
159	A	180	SER	0	-0.024	-0.009	39.290	0.004	0.004	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.021	0.016	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.008	-0.021	41.419	0.002	0.002	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.862	-0.924	41.740	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	184	ILE	0	0.020	0.004	41.742	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	185	SER	0	-0.013	-0.030	41.438	0.004	0.004	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.032	0.017	41.652	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	187	ILE	0	0.047	0.022	43.435	0.004	0.004	0.000	0.000	0.000	0.000
167	A	188	GLY	0	0.041	0.024	43.888	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	189	ASN	0	-0.111	-0.037	41.256	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	190	LEU	0	0.029	-0.008	43.446	0.003	0.003	0.000	0.000	0.000	0.000
170	A	191	LEU	0	-0.088	-0.026	44.080	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	SER	0	0.042	0.027	46.082	0.002	0.002	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.956	-0.984	48.250	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	194	LEU	0	0.010	0.003	46.638	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	195	PRO	0	-0.039	-0.004	43.856	0.003	0.003	0.000	0.000	0.000	0.000
175	A	196	PRO	0	0.008	-0.004	47.013	0.000	0.000	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.003	0.000	46.531	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	198	PRO	0	-0.011	-0.011	43.672	0.003	0.003	0.000	0.000	0.000	0.000
178	A	199	HIS	0	0.050	0.013	46.858	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	200	ASN	0	-0.075	-0.035	44.442	0.002	0.002	0.000	0.000	0.000	0.000
180	A	201	ILE	0	-0.018	0.011	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.027	-0.028	45.878	0.006	0.006	0.000	0.000	0.000	0.000
182	A	203	SER	0	0.006	-0.003	47.097	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.002	-0.029	46.909	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	205	TRP	0	-0.046	-0.028	45.696	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.004	0.005	46.722	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	207	ILE	0	0.030	0.001	48.298	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.873	-0.941	48.446	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	209	ASN	0	-0.004	-0.011	46.595	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	210	MET	0	-0.047	-0.022	49.435	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.009	-0.001	49.223	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	0.027	0.021	52.683	0.001	0.001	0.000	0.000	0.000	0.000
192	A	213	ASP	-1	-0.781	-0.891	54.212	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	214	ILE	0	-0.037	-0.022	53.780	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	215	PRO	0	-0.002	0.006	50.306	0.003	0.003	0.000	0.000	0.000	0.000
195	A	216	TYR	0	-0.067	-0.062	52.372	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.029	0.001	52.710	0.001	0.001	0.000	0.000	0.000	0.000
197	A	218	PRO	0	0.030	0.016	50.287	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.846	-0.936	53.422	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	220	ASN	0	-0.137	-0.065	50.666	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	LEU	0	-0.068	-0.022	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.889	0.959	50.303	0.049	0.049	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.043	0.038	50.251	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	GLY	0	0.058	0.053	51.183	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	225	TYR	0	-0.052	-0.044	50.966	0.002	0.002	0.000	0.000	0.000	0.000
205	A	226	PHE	0	-0.002	-0.002	50.743	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	ASH	0	-0.022	-0.045	53.048	0.002	0.002	0.000	0.000	0.000	0.000
207	A	228	ILE	0	-0.069	0.003	50.679	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	229	ASN	0	0.012	0.025	53.952	0.001	0.001	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.111	-0.080	55.400	0.003	0.003	0.000	0.000	0.000	0.000
210	A	231	ILE	0	0.067	0.028	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	-0.011	-0.007	58.045	0.000	0.000	0.000	0.000	0.000	0.000
212	A	233	HIS	0	-0.041	-0.024	60.191	0.002	0.002	0.000	0.000	0.000	0.000
213	A	234	ILE	0	0.031	0.024	60.690	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	235	PRO	0	0.048	0.031	58.261	0.002	0.002	0.000	0.000	0.000	0.000
215	A	236	GLU	-1	-0.810	-0.911	61.016	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	237	SER	0	-0.030	-0.023	59.522	0.001	0.001	0.000	0.000	0.000	0.000
217	A	238	ILE	0	0.013	0.001	59.077	0.000	0.000	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.031	-0.017	60.952	0.000	0.000	0.000	0.000	0.000	0.000
219	A	240	ASN	0	-0.042	-0.009	60.492	0.001	0.001	0.000	0.000	0.000	0.000
220	A	241	LEU	0	0.010	0.013	56.826	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.925	0.954	58.850	0.032	0.032	0.000	0.000	0.000	0.000
222	A	243	ASN	0	-0.006	-0.012	60.824	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	GLU	-1	-0.938	-0.954	58.632	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	245	CYS	0	-0.102	-0.060	56.714	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	246	SER	0	-0.013	0.011	56.677	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ILE	0	0.007	0.006	55.628	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	248	ASP	-1	-0.826	-0.862	55.682	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.041	0.009	56.673	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.064	-0.046	58.715	0.002	0.002	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.926	-0.978	57.708	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	252	ASN	0	0.024	0.011	57.193	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	PRO	0	-0.076	0.008	59.711	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LEU	0	0.002	-0.016	62.163	0.001	0.001	0.000	0.000	0.000	0.000
234	A	255	SER	0	0.066	0.045	65.261	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	SER	0	-0.023	-0.040	68.719	0.000	0.000	0.000	0.000	0.000	0.000
236	A	257	HIS	0	-0.023	0.001	71.265	0.000	0.000	0.000	0.000	0.000	0.000
237	A	258	ALA	0	0.011	0.011	66.950	0.000	0.000	0.000	0.000	0.000	0.000
238	A	259	LEU	0	0.039	0.011	65.487	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	GLN	0	-0.006	0.006	68.954	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.048	-0.056	70.960	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	LEU	0	0.000	0.008	64.792	0.001	0.001	0.000	0.000	0.000	0.000
242	A	263	GLN	0	-0.006	-0.003	69.520	0.001	0.001	0.000	0.000	0.000	0.000
243	A	264	ARG	1	0.907	0.957	71.404	0.028	0.028	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.053	-0.025	69.000	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	THR	0	-0.058	-0.045	68.189	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.106	-0.042	70.819	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.010	-0.014	73.124	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	PRO	0	-0.083	-0.041	74.686	0.000	0.000	0.000	0.000	0.000	0.000
249	A	270	ASP	-1	-0.888	-0.954	73.022	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	271	TYR	0	-0.081	-0.029	65.303	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	HIS	0	0.021	0.033	65.930	0.000	0.000	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.038	0.022	65.783	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	-0.063	-0.003	60.629	0.000	0.000	0.000	0.000	0.000	0.000
254	A	275	GLN	0	0.013	0.000	62.077	0.000	0.000	0.000	0.000	0.000	0.000
255	A	276	ILE	0	0.012	0.003	61.032	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	277	TYR	0	-0.073	-0.048	58.090	0.001	0.001	0.000	0.000	0.000	0.000
257	A	278	PHE	0	0.054	0.013	61.015	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	279	SER	0	0.047	0.026	62.870	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	280	MET	0	-0.096	-0.034	64.539	0.002	0.002	0.000	0.000	0.000	0.000
260	A	281	SER	0	0.008	-0.010	66.225	0.001	0.001	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.892	-0.933	67.165	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	283	GLY	0	-0.025	-0.020	69.867	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	GLN	0	-0.047	-0.037	72.338	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	GLN	0	-0.019	-0.007	74.354	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	ASN	0	0.113	0.031	73.914	0.002	0.002	0.000	0.000	0.000	0.000
266	A	287	THR	0	0.066	0.037	75.298	0.000	0.000	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.083	-0.012	77.554	0.001	0.001	0.000	0.000	0.000	0.000
268	A	289	HIS	0	0.062	0.010	79.852	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.846	0.909	83.157	0.024	0.024	0.000	0.000	0.000	0.000
270	A	291	PRO	0	0.002	0.037	78.835	0.000	0.000	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.030	-0.024	76.121	0.000	0.000	0.000	0.000	0.000	0.000
272	A	293	ALA	0	-0.003	0.004	80.703	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.933	-0.940	76.003	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	295	ALA	0	0.012	-0.008	79.188	0.001	0.001	0.000	0.000	0.000	0.000
275	A	296	VAL	0	-0.078	-0.037	79.253	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	THR	0	0.057	0.032	74.572	0.000	0.000	0.000	0.000	0.000	0.000
277	A	298	ALA	0	-0.020	-0.004	74.325	0.001	0.001	0.000	0.000	0.000	0.000
278	A	299	TRP	0	0.004	0.000	71.639	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	PHE	0	0.006	-0.022	71.851	0.000	0.000	0.000	0.000	0.000	0.000
280	A	301	PRO	0	-0.020	-0.020	71.257	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.902	-0.936	65.697	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	303	ASN	0	0.039	0.012	67.642	0.001	0.001	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.852	0.925	70.170	0.033	0.033	0.000	0.000	0.000	0.000
284	A	305	GLN	0	0.116	0.050	72.006	0.001	0.001	0.000	0.000	0.000	0.000
285	A	306	SER	0	-0.107	-0.056	75.042	0.001	0.001	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.859	-0.923	77.012	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	308	VAL	0	0.013	0.008	77.140	0.001	0.001	0.000	0.000	0.000	0.000
288	A	309	SER	0	-0.002	-0.012	78.321	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	GLN	0	-0.017	-0.005	81.088	0.000	0.000	0.000	0.000	0.000	0.000
290	A	311	ILE	0	-0.061	-0.033	82.548	0.001	0.001	0.000	0.000	0.000	0.000
291	A	312	TRP	0	0.029	-0.006	82.849	0.001	0.001	0.000	0.000	0.000	0.000
292	A	313	HIS	0	0.007	0.018	84.932	0.000	0.000	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.052	-0.024	86.178	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	PHE	0	-0.035	-0.013	86.633	0.001	0.001	0.000	0.000	0.000	0.000
295	A	316	GLU	-1	-0.881	-0.943	84.190	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	317	HIS	0	-0.113	-0.050	88.027	0.000	0.000	0.000	0.000	0.000	0.000
297	A	318	GLU	-1	-0.901	-0.951	90.699	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	319	GLU	-1	-0.964	-0.978	92.622	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	320	HIS	0	-0.007	-0.034	91.723	0.000	0.000	0.000	0.000	0.000	0.000
300	A	321	ALA	0	0.048	0.031	87.829	0.000	0.000	0.000	0.000	0.000	0.000
301	A	322	ASN	0	0.012	-0.002	86.399	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	323	THR	0	0.020	0.016	85.710	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	324	PHE	0	0.015	-0.003	82.544	0.000	0.000	0.000	0.000	0.000	0.000
304	A	325	SER	0	-0.001	-0.007	82.368	0.000	0.000	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.022	0.024	81.021	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	327	PHE	0	-0.007	-0.031	80.346	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	328	LEU	0	-0.058	-0.008	78.211	0.000	0.000	0.000	0.000	0.000	0.000
308	A	329	ASP	-1	-0.748	-0.889	75.936	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.778	0.899	75.085	0.026	0.026	0.000	0.000	0.000	0.000
310	A	331	LEU	0	-0.036	-0.023	75.178	0.000	0.000	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.002	0.013	72.746	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	333	ASP	-1	-0.816	-0.913	70.703	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.002	0.005	69.389	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	VAL	0	-0.023	-0.010	68.148	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	SER	0	0.027	-0.001	68.632	0.000	0.000	0.000	0.000	0.000	0.000
316	A	337	ALA	0	-0.042	-0.007	64.165	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	338	ARG	1	0.831	0.946	61.217	0.039	0.039	0.000	0.000	0.000	0.000
318	A	339	ASN	0	0.040	-0.003	62.077	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	340	THR	0	0.008	0.005	63.716	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	SER	0	-0.060	-0.034	64.251	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	GLY	0	-0.026	-0.020	65.400	0.000	0.000	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.100	0.054	66.075	0.000	0.000	0.000	0.000	0.000	0.000
323	A	344	ARG	1	0.846	0.923	69.535	0.028	0.028	0.000	0.000	0.000	0.000
324	A	345	GLU	-1	-0.801	-0.898	69.465	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	346	GLN	0	-0.051	-0.035	71.285	0.002	0.002	0.000	0.000	0.000	0.000
326	A	347	VAL	0	-0.028	-0.003	72.267	0.001	0.001	0.000	0.000	0.000	0.000
327	A	348	ALA	0	0.037	0.002	74.218	0.001	0.001	0.000	0.000	0.000	0.000
328	A	349	ALA	0	-0.004	0.006	76.088	0.000	0.000	0.000	0.000	0.000	0.000
329	A	350	TRP	0	0.063	0.019	78.417	0.001	0.001	0.000	0.000	0.000	0.000
330	A	351	LEU	0	0.092	0.045	79.207	0.001	0.001	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.881	-0.937	78.767	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	353	LYS	1	0.819	0.915	81.805	0.023	0.023	0.000	0.000	0.000	0.000
333	A	354	LEU	0	0.054	0.046	84.598	0.001	0.001	0.000	0.000	0.000	0.000
334	A	355	SER	0	-0.081	-0.043	84.637	0.000	0.000	0.000	0.000	0.000	0.000
335	A	356	ALA	0	0.035	0.009	86.732	0.000	0.000	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.057	-0.033	89.343	0.001	0.001	0.000	0.000	0.000	0.000
337	A	358	ALA	0	0.037	0.026	91.301	0.000	0.000	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.847	-0.918	94.594	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	360	LEU	0	-0.018	0.008	87.499	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	ARG	1	0.885	0.947	88.243	0.021	0.021	0.000	0.000	0.000	0.000
341	A	362	GLN	0	-0.005	-0.007	90.219	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	GLN	0	0.040	0.021	91.547	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	SER	0	-0.053	-0.049	86.805	0.000	0.000	0.000	0.000	0.000	0.000
344	A	365	PHE	0	-0.082	-0.055	86.270	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	ALA	0	0.000	0.002	89.625	0.000	0.000	0.000	0.000	0.000	0.000
346	A	367	VAL	0	-0.009	0.008	87.788	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	ALA	0	-0.039	-0.023	85.970	0.000	0.000	0.000	0.000	0.000	0.000
348	A	369	ALA	0	-0.010	-0.006	87.177	0.000	0.000	0.000	0.000	0.000	0.000
349	A	370	ASP	-1	-0.892	-0.957	89.593	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	371	ALA	0	-0.074	-0.031	84.564	0.000	0.000	0.000	0.000	0.000	0.000
351	A	372	THR	0	-0.087	-0.040	85.146	0.000	0.000	0.000	0.000	0.000	0.000
352	A	373	GLU	-1	-0.911	-0.919	87.323	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	374	SER	0	0.022	-0.021	89.323	0.000	0.000	0.000	0.000	0.000	0.000
354	A	375	CYS	0	-0.094	-0.037	86.930	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	GLU	-1	-1.003	-1.005	86.480	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	377	ASP	-1	-0.875	-0.924	81.225	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	378	ARG	1	0.811	0.875	79.703	0.022	0.022	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.032	0.027	77.962	0.000	0.000	0.000	0.000	0.000	0.000
359	A	380	ALA	0	-0.003	0.004	78.058	0.001	0.001	0.000	0.000	0.000	0.000
360	A	381	LEU	0	0.087	0.061	79.861	0.000	0.000	0.000	0.000	0.000	0.000
361	A	382	THR	0	0.008	0.010	81.737	0.000	0.000	0.000	0.000	0.000	0.000
362	A	383	TRP	0	0.036	0.014	77.263	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	ASN	0	0.016	0.004	80.694	0.000	0.000	0.000	0.000	0.000	0.000
364	A	385	ASN	0	-0.016	-0.039	82.699	0.001	0.001	0.000	0.000	0.000	0.000
365	A	386	LEU	0	0.013	0.040	82.325	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	ARG	1	0.893	0.952	78.844	0.022	0.022	0.000	0.000	0.000	0.000
367	A	388	LYS	1	0.919	0.971	84.372	0.017	0.017	0.000	0.000	0.000	0.000
368	A	389	THR	0	0.033	0.001	87.697	0.001	0.001	0.000	0.000	0.000	0.000
369	A	390	LEU	0	-0.025	0.004	84.363	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	LEU	0	-0.006	0.002	85.683	0.000	0.000	0.000	0.000	0.000	0.000
371	A	392	VAL	0	0.026	0.014	89.328	0.000	0.000	0.000	0.000	0.000	0.000
372	A	393	HIS	0	0.014	0.023	90.947	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLN	0	-0.027	-0.021	85.932	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	ALA	0	-0.030	-0.034	91.373	0.000	0.000	0.000	0.000	0.000	0.000
375	A	396	SER	0	-0.028	-0.027	93.840	0.001	0.001	0.000	0.000	0.000	0.000
376	A	397	GLU	-1	-0.993	-0.989	93.693	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	398	GLY	0	0.001	-0.017	95.958	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	LEU	0	-0.088	-0.026	88.683	0.000	0.000	0.000	0.000	0.000	0.000
379	A	400	PHE	0	0.007	-0.006	89.032	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	ASP	-1	-0.882	-0.954	94.555	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	402	ASN	0	-0.008	0.012	97.097	0.001	0.001	0.000	0.000	0.000	0.000
382	A	403	ASP	-1	-0.881	-0.954	90.424	-0.014	-0.014	0.000	0.000	0.000	0.000
383	A	404	THR	0	-0.001	-0.007	92.683	0.000	0.000	0.000	0.000	0.000	0.000
384	A	405	GLY	0	0.039	0.024	90.095	0.000	0.000	0.000	0.000	0.000	0.000
385	A	406	ALA	0	0.009	0.007	87.016	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	LEU	0	0.005	0.004	87.059	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	LEU	0	-0.017	0.001	88.979	0.000	0.000	0.000	0.000	0.000	0.000
388	A	409	SER	0	-0.069	-0.039	83.467	0.000	0.000	0.000	0.000	0.000	0.000
389	A	410	LEU	0	0.019	0.012	83.155	0.000	0.000	0.000	0.000	0.000	0.000
390	A	411	GLY	0	0.082	0.058	84.554	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	ARG	1	0.906	0.932	83.486	0.014	0.014	0.000	0.000	0.000	0.000
392	A	413	GLU	-1	-0.818	-0.896	79.003	-0.020	-0.020	0.000	0.000	0.000	0.000
393	A	414	MET	0	-0.026	-0.025	81.514	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	415	PHE	0	0.016	0.017	83.504	0.000	0.000	0.000	0.000	0.000	0.000
395	A	416	ARG	1	0.808	0.887	78.926	0.017	0.017	0.000	0.000	0.000	0.000
396	A	417	LEU	0	-0.014	-0.015	78.020	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	GLU	-1	-0.918	-0.960	79.827	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	419	ILE	0	0.001	-0.004	80.496	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.036	-0.027	75.008	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	GLU	-1	-0.770	-0.873	77.579	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	422	ASP	-1	-0.820	-0.896	79.394	-0.018	-0.018	0.000	0.000	0.000	0.000
402	A	423	ILE	0	-0.048	-0.032	75.217	0.000	0.000	0.000	0.000	0.000	0.000
403	A	424	ALA	0	-0.008	-0.002	74.878	0.000	0.000	0.000	0.000	0.000	0.000
404	A	425	ARG	1	0.797	0.897	75.866	0.021	0.021	0.000	0.000	0.000	0.000
405	A	426	ASP	-1	-0.871	-0.910	78.163	-0.019	-0.019	0.000	0.000	0.000	0.000
406	A	427	LYS	1	0.894	0.935	70.555	0.022	0.022	0.000	0.000	0.000	0.000
407	A	428	VAL	0	-0.009	0.013	72.770	0.000	0.000	0.000	0.000	0.000	0.000
408	A	429	ARG	1	0.835	0.911	74.509	0.019	0.019	0.000	0.000	0.000	0.000
409	A	430	THR	0	-0.168	-0.095	72.760	0.000	0.000	0.000	0.000	0.000	0.000
410	A	431	LEU	0	-0.034	-0.005	68.308	0.000	0.000	0.000	0.000	0.000	0.000
411	A	432	HIS	1	0.886	0.943	68.061	0.029	0.029	0.000	0.000	0.000	0.000
412	A	433	PHE	0	-0.002	-0.016	65.362	0.000	0.000	0.000	0.000	0.000	0.000
413	A	434	VAL	0	0.014	0.016	67.335	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	435	ASP	-1	-0.757	-0.891	69.856	-0.026	-0.026	0.000	0.000	0.000	0.000
415	A	436	GLU	-1	-0.741	-0.883	72.492	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	437	ILE	0	0.001	-0.015	73.095	0.001	0.001	0.000	0.000	0.000	0.000
417	A	438	GLU	-1	-0.776	-0.883	68.617	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	439	VAL	0	-0.017	0.000	69.547	0.000	0.000	0.000	0.000	0.000	0.000
419	A	440	TYR	0	-0.041	-0.035	71.122	0.000	0.000	0.000	0.000	0.000	0.000
420	A	441	LEU	0	-0.017	-0.014	70.092	0.000	0.000	0.000	0.000	0.000	0.000
421	A	442	ALA	0	-0.014	0.044	67.387	0.000	0.000	0.000	0.000	0.000	0.000
422	A	443	PHE	0	-0.009	-0.020	68.711	0.000	0.000	0.000	0.000	0.000	0.000
423	A	444	GLN	0	-0.010	0.000	71.082	0.000	0.000	0.000	0.000	0.000	0.000
424	A	445	THR	0	0.005	-0.023	66.937	0.001	0.001	0.000	0.000	0.000	0.000
425	A	446	MET	0	-0.019	0.009	63.273	0.000	0.000	0.000	0.000	0.000	0.000
426	A	447	LEU	0	-0.069	-0.048	67.921	0.001	0.001	0.000	0.000	0.000	0.000
427	A	448	ALA	0	0.031	0.020	69.638	0.001	0.001	0.000	0.000	0.000	0.000
428	A	449	GLU	-1	-0.941	-0.963	66.953	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	450	LYS	1	0.820	0.920	66.718	0.022	0.022	0.000	0.000	0.000	0.000
430	A	451	LEU	0	0.005	0.014	72.468	0.001	0.001	0.000	0.000	0.000	0.000
431	A	452	GLN	0	-0.010	-0.012	73.925	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	LEU	0	0.051	0.026	73.619	0.000	0.000	0.000	0.000	0.000	0.000
433	A	454	SER	0	-0.048	-0.034	74.388	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	455	THR	0	-0.059	-0.052	75.523	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	456	ALA	0	0.004	0.031	71.395	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	457	VAL	0	0.045	0.020	67.813	0.000	0.000	0.000	0.000	0.000	0.000
437	A	458	LYS	1	0.787	0.882	68.178	0.023	0.023	0.000	0.000	0.000	0.000
438	A	459	GLU	-1	-0.925	-0.973	62.364	-0.031	-0.031	0.000	0.000	0.000	0.000
439	A	460	MET	0	0.011	0.017	58.491	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	461	ARG	1	0.968	0.999	54.319	0.037	0.037	0.000	0.000	0.000	0.000
441	A	462	PHE	0	0.009	-0.012	57.265	0.001	0.001	0.000	0.000	0.000	0.000
442	A	463	TYR	0	-0.001	0.010	60.044	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	464	GLY	0	-0.022	-0.027	62.363	0.001	0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	0.015	-0.005	63.511	0.001	0.001	0.000	0.000	0.000	0.000
445	A	466	SER	0	0.020	0.037	63.399	0.000	0.000	0.000	0.000	0.000	0.000
446	A	467	GLY	0	0.004	-0.010	65.048	0.001	0.001	0.000	0.000	0.000	0.000
447	A	468	VAL	0	-0.026	-0.014	65.805	0.000	0.000	0.000	0.000	0.000	0.000
448	A	469	THR	0	-0.017	-0.012	65.133	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	470	ALA	0	0.038	0.008	62.759	0.000	0.000	0.000	0.000	0.000	0.000
450	A	471	ASN	0	-0.043	-0.032	64.881	0.001	0.001	0.000	0.000	0.000	0.000
451	A	472	ASP	-1	-0.762	-0.878	67.983	-0.021	-0.021	0.000	0.000	0.000	0.000
452	A	473	LEU	0	0.015	0.022	65.719	0.001	0.001	0.000	0.000	0.000	0.000
453	A	474	ARG	1	0.841	0.896	68.454	0.018	0.018	0.000	0.000	0.000	0.000
454	A	475	THR	0	-0.019	-0.005	71.134	0.001	0.001	0.000	0.000	0.000	0.000
455	A	476	ALA	0	0.034	0.034	73.144	0.001	0.001	0.000	0.000	0.000	0.000
456	A	477	GLU	-1	-0.808	-0.884	72.915	-0.017	-0.017	0.000	0.000	0.000	0.000
457	A	478	ALA	0	-0.020	-0.013	75.113	0.001	0.001	0.000	0.000	0.000	0.000
458	A	479	MET	0	0.050	0.027	77.119	0.001	0.001	0.000	0.000	0.000	0.000
459	A	480	VAL	0	0.018	0.008	78.140	0.001	0.001	0.000	0.000	0.000	0.000
460	A	481	ARG	1	0.785	0.866	75.436	0.016	0.016	0.000	0.000	0.000	0.000
461	A	482	SER	0	-0.019	0.001	80.572	0.001	0.001	0.000	0.000	0.000	0.000
462	A	483	ARG	1	0.845	0.904	83.367	0.016	0.016	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.798	-0.879	81.618	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-1.003	-0.981	85.562	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	486	ASN	0	-0.011	-0.014	87.616	0.000	0.000	0.000	0.000	0.000	0.000
466	A	487	GLU	-1	-0.866	-0.930	88.253	-0.014	-0.014	0.000	0.000	0.000	0.000
467	A	488	PHE	0	0.005	0.013	87.576	0.000	0.000	0.000	0.000	0.000	0.000
468	A	489	THR	0	-0.035	-0.021	89.757	0.000	0.000	0.000	0.000	0.000	0.000
469	A	490	ASP	-1	-0.832	-0.907	93.023	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	491	TRP	0	-0.015	0.020	87.348	0.000	0.000	0.000	0.000	0.000	0.000
471	A	492	PHE	0	-0.011	0.000	90.903	0.000	0.000	0.000	0.000	0.000	0.000
472	A	493	SER	0	-0.024	-0.018	92.833	0.000	0.000	0.000	0.000	0.000	0.000
473	A	494	LEU	0	0.026	0.017	94.894	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	TRP	0	0.011	-0.005	86.893	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	496	GLY	0	0.019	0.010	92.892	0.000	0.000	0.000	0.000	0.000	0.000
476	A	497	PRO	0	0.016	-0.012	90.240	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	TRP	0	-0.009	0.002	93.516	0.000	0.000	0.000	0.000	0.000	0.000
478	A	499	HIS	0	0.016	-0.006	95.258	0.000	0.000	0.000	0.000	0.000	0.000
479	A	500	ALA	0	-0.074	-0.032	95.638	0.000	0.000	0.000	0.000	0.000	0.000
480	A	501	VAL	0	-0.021	-0.014	94.877	0.000	0.000	0.000	0.000	0.000	0.000
481	A	502	LEU	0	-0.020	0.003	97.906	0.000	0.000	0.000	0.000	0.000	0.000
482	A	503	LYS	1	0.923	0.966	99.770	0.014	0.014	0.000	0.000	0.000	0.000
483	A	504	ARG	1	0.836	0.933	98.371	0.014	0.014	0.000	0.000	0.000	0.000
484	A	505	THR	0	-0.042	-0.018	99.923	0.000	0.000	0.000	0.000	0.000	0.000
485	A	506	GLU	-1	-0.897	-0.944	102.923	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.038	0.021	105.179	0.000	0.000	0.000	0.000	0.000	0.000
487	A	508	ASP	-1	-0.918	-0.948	107.419	-0.010	-0.010	0.000	0.000	0.000	0.000
488	A	509	ARG	1	0.917	0.952	105.113	0.010	0.010	0.000	0.000	0.000	0.000
489	A	510	TRP	0	0.019	0.001	101.358	0.000	0.000	0.000	0.000	0.000	0.000
490	A	511	ALA	0	0.003	-0.011	106.416	0.000	0.000	0.000	0.000	0.000	0.000
491	A	512	GLN	0	0.009	-0.019	109.661	0.000	0.000	0.000	0.000	0.000	0.000
492	A	513	ALA	0	-0.015	0.004	106.134	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	GLU	-1	-0.954	-0.982	108.175	-0.011	-0.011	0.000	0.000	0.000	0.000
494	A	515	GLU	-1	-0.971	-0.969	109.291	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	516	GLN	0	0.024	0.001	109.817	0.000	0.000	0.000	0.000	0.000	0.000
496	A	517	LYS	1	0.781	0.886	103.727	0.012	0.012	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.066	-0.037	109.463	0.000	0.000	0.000	0.000	0.000	0.000
498	A	519	GLU	-1	-0.897	-0.946	112.506	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	520	MET	0	-0.009	-0.006	109.787	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	LEU	0	-0.032	-0.034	108.213	0.000	0.000	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.930	-0.954	112.151	-0.010	-0.010	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.117	-0.060	115.329	0.000	0.000	0.000	0.000	0.000	0.000
503	A	524	GLU	-1	-0.877	-0.936	112.581	-0.009	-0.009	0.000	0.000	0.000	0.000
504	A	525	TYR	0	0.023	0.036	107.115	0.000	0.000	0.000	0.000	0.000	0.000
505	A	526	PRO	0	0.035	0.013	111.313	0.000	0.000	0.000	0.000	0.000	0.000
506	A	527	GLN	0	-0.045	-0.041	112.756	0.000	0.000	0.000	0.000	0.000	0.000
507	A	528	ARG	1	0.831	0.887	106.843	0.010	0.010	0.000	0.000	0.000	0.000
508	A	529	VAL	0	-0.005	0.009	107.696	0.000	0.000	0.000	0.000	0.000	0.000
509	A	530	ALA	0	0.015	0.016	108.853	0.000	0.000	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.848	-0.916	110.329	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.886	0.949	100.587	0.011	0.011	0.000	0.000	0.000	0.000
512	A	533	LEU	0	0.026	0.008	105.715	0.000	0.000	0.000	0.000	0.000	0.000
513	A	534	LYS	1	0.804	0.889	107.430	0.009	0.009	0.000	0.000	0.000	0.000
514	A	535	ALA	0	-0.046	-0.020	105.413	0.000	0.000	0.000	0.000	0.000	0.000
515	A	536	SER	0	-0.009	-0.003	102.935	0.000	0.000	0.000	0.000	0.000	0.000
516	A	537	GLY	0	-0.055	-0.019	103.803	0.000	0.000	0.000	0.000	0.000	0.000
517	A	538	LEU	0	0.005	-0.006	100.731	0.000	0.000	0.000	0.000	0.000	0.000
518	A	539	SER	0	-0.040	-0.030	105.465	0.000	0.000	0.000	0.000	0.000	0.000
519	A	540	GLY	0	-0.040	-0.008	108.837	0.000	0.000	0.000	0.000	0.000	0.000
520	A	541	ASP	-1	-0.916	-0.943	102.815	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	542	ALA	0	0.033	0.006	106.150	0.000	0.000	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.827	-0.920	101.180	-0.014	-0.014	0.000	0.000	0.000	0.000
523	A	544	ALA	0	0.010	0.004	102.184	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	GLU	-1	-0.930	-0.968	103.186	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	546	ARG	1	0.802	0.892	100.726	0.014	0.014	0.000	0.000	0.000	0.000
526	A	547	GLU	-1	-0.865	-0.923	98.145	-0.014	-0.014	0.000	0.000	0.000	0.000
527	A	548	ALA	0	-0.023	-0.011	101.662	0.000	0.000	0.000	0.000	0.000	0.000
528	A	549	GLY	0	0.039	0.010	104.470	0.000	0.000	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.022	0.027	100.267	0.000	0.000	0.000	0.000	0.000	0.000
530	A	551	GLN	0	-0.016	-0.014	96.973	0.000	0.000	0.000	0.000	0.000	0.000
531	A	552	VAL	0	-0.006	0.006	101.330	0.000	0.000	0.000	0.000	0.000	0.000
532	A	553	MET	0	-0.013	-0.015	103.623	0.000	0.000	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.929	0.981	95.186	0.013	0.013	0.000	0.000	0.000	0.000
534	A	555	GLU	-1	-0.880	-0.942	100.812	-0.011	-0.011	0.000	0.000	0.000	0.000
535	A	556	THR	0	-0.034	-0.029	101.766	0.000	0.000	0.000	0.000	0.000	0.000
536	A	557	GLU	-1	-0.754	-0.857	101.413	-0.013	-0.013	0.000	0.000	0.000	0.000
537	A	558	GLN	0	-0.053	-0.016	96.278	0.000	0.000	0.000	0.000	0.000	0.000
538	A	559	GLN	0	-0.016	-0.032	100.229	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	ILE	0	-0.013	0.002	103.069	0.000	0.000	0.000	0.000	0.000	0.000
540	A	561	TYR	0	0.003	-0.013	100.392	0.000	0.000	0.000	0.000	0.000	0.000
541	A	562	ARG	1	0.786	0.879	96.340	0.011	0.011	0.000	0.000	0.000	0.000
542	A	563	GLN	0	0.039	0.026	100.724	0.000	0.000	0.000	0.000	0.000	0.000
543	A	564	LEU	0	0.015	0.007	102.583	0.000	0.000	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.023	-0.012	96.944	0.000	0.000	0.000	0.000	0.000	0.000
545	A	566	ASP	-1	-0.879	-0.933	99.235	-0.011	-0.011	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.954	-0.969	100.957	-0.010	-0.010	0.000	0.000	0.000	0.000
547	A	568	VAL	0	-0.036	-0.009	99.948	0.000	0.000	0.000	0.000	0.000	0.000
548	A	569	LEU	0	-0.055	-0.010	95.544	0.000	0.000	0.000	0.000	0.000	0.000
549	A	570	ALA	0	0.013	0.012	99.632	0.000	0.000	0.000	0.000	0.000	0.000
550	A	571	LEU	0	-0.020	-0.030	97.102	0.000	0.000	0.000	0.000	0.000	0.000
551	A	572	ARG	1	0.891	0.951	101.346	0.009	0.009	0.000	0.000	0.000	0.000
552	A	573	LEU	0	0.059	0.009	103.624	0.000	0.000	0.000	0.000	0.000	0.000
553	A	574	PRO	0	-0.076	-0.028	105.611	0.000	0.000	0.000	0.000	0.000	0.000
554	A	575	GLU	-1	-0.942	-0.944	108.802	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:THR)