FMO DATABASE

FMODB ID: 94Y82

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10223214.216729
FMO2-HF: Nuclear repulsion	10003912.250906
FMO2-HF: Total energy	-219301.965823
FMO2-MP2: Total energy	-219945.970158

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.
-4.536	-1.588	0.233	-1.321	-1.861	-0.003

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 : -0.003 / q_NPA : -0.013

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	0.927	0.974	2.987	-1.990	0.386	0.217	-1.167	-1.427	-0.002
4	A	25	ALA	0	0.032	0.007	4.804	0.685	0.774	-0.001	-0.004	-0.084	0.000
5	A	26	TYR	0	-0.016	-0.029	6.272	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.765	-0.892	6.442	-0.583	-0.583	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.034	-0.016	3.691	-1.172	-0.689	0.017	-0.150	-0.350	-0.001
8	A	29	TYR	0	-0.011	-0.007	6.576	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	30	LEU	0	0.021	0.021	9.150	0.068	0.068	0.000	0.000	0.000	0.000
10	A	31	THR	0	-0.014	-0.027	8.568	0.013	0.013	0.000	0.000	0.000	0.000
11	A	32	HIS	1	0.876	0.935	4.817	1.715	1.715	0.000	0.000	0.000	0.000
12	A	33	TRP	0	-0.022	-0.023	10.356	0.101	0.101	0.000	0.000	0.000	0.000
13	A	34	THR	0	-0.085	-0.061	13.431	0.089	0.089	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.840	-0.911	10.319	-0.740	-0.740	0.000	0.000	0.000	0.000
15	A	36	TRP	0	-0.025	-0.004	14.464	0.053	0.053	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.930	0.980	16.217	0.328	0.328	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.059	-0.031	17.187	0.021	0.021	0.000	0.000	0.000	0.000
18	A	39	ASN	0	-0.005	-0.012	17.180	0.048	0.048	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.894	0.936	20.120	0.275	0.275	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.022	0.030	22.896	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	42	GLN	0	-0.005	-0.004	24.528	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	43	GLU	-1	-0.964	-0.989	27.881	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.857	-0.925	29.124	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	45	GLN	0	0.015	-0.005	26.883	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.791	0.911	19.156	0.388	0.388	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.897	-0.971	21.955	-0.253	-0.253	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.059	0.044	22.789	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.027	0.016	21.356	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.000	-0.006	15.760	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.004	0.003	19.499	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.867	0.924	21.968	0.218	0.218	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.004	0.004	15.129	0.007	0.007	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.001	-0.011	16.829	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.044	-0.026	18.392	0.022	0.022	0.000	0.000	0.000	0.000
35	A	56	CYS	0	-0.060	-0.020	19.019	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.038	-0.019	13.355	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	GLN	0	0.005	0.015	17.009	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.028	-0.017	19.495	0.035	0.035	0.000	0.000	0.000	0.000
39	A	60	GLN	0	-0.099	-0.049	18.730	0.014	0.014	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.849	-0.901	20.635	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.007	-0.003	21.049	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	63	ASN	0	-0.043	-0.028	22.123	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.065	0.037	18.711	0.002	0.002	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.804	-0.885	23.347	-0.216	-0.216	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.010	-0.025	20.511	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	67	SER	0	0.023	0.022	25.222	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.896	-0.943	27.586	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	69	LEU	0	0.022	0.027	24.162	0.003	0.003	0.000	0.000	0.000	0.000
49	A	70	GLY	0	-0.030	-0.027	26.408	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	71	LEU	0	-0.069	-0.035	21.623	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.049	0.018	21.597	0.010	0.010	0.000	0.000	0.000	0.000
52	A	73	THR	0	0.010	-0.005	18.169	0.010	0.010	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.036	0.020	16.992	0.034	0.034	0.000	0.000	0.000	0.000
54	A	75	PRO	0	0.010	0.012	13.425	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.890	-0.938	6.883	-2.389	-2.389	0.000	0.000	0.000	0.000
56	A	77	ILE	0	0.071	0.035	11.476	0.124	0.124	0.000	0.000	0.000	0.000
57	A	78	PRO	0	0.026	0.031	12.099	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.024	-0.025	11.461	0.062	0.062	0.000	0.000	0.000	0.000
59	A	80	GLY	0	0.002	0.003	13.952	0.067	0.067	0.000	0.000	0.000	0.000
60	A	81	ILE	0	-0.028	-0.002	17.093	0.046	0.046	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.890	0.943	19.133	0.204	0.204	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.049	-0.014	22.409	0.024	0.024	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.017	0.016	18.496	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	85	ASN	0	0.038	0.022	23.136	0.013	0.013	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.033	0.034	21.415	0.008	0.008	0.000	0.000	0.000	0.000
66	A	87	SER	0	-0.006	0.002	24.690	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.928	0.967	28.070	0.154	0.154	0.000	0.000	0.000	0.000
68	A	89	ASN	0	0.054	0.050	26.208	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	90	ASN	0	-0.026	-0.032	27.709	0.018	0.018	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.048	-0.001	20.661	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	92	SER	0	0.028	0.013	22.854	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.026	-0.003	19.304	0.012	0.012	0.000	0.000	0.000	0.000
73	A	94	ILE	0	-0.028	-0.003	18.572	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	95	SER	0	-0.015	-0.012	13.839	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.002	-0.027	10.998	0.067	0.067	0.000	0.000	0.000	0.000
76	A	97	LEU	0	0.056	0.042	14.072	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	98	PRO	0	-0.033	0.000	14.355	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.033	-0.016	15.532	0.062	0.062	0.000	0.000	0.000	0.000
79	A	100	SER	0	-0.071	-0.039	17.287	0.030	0.030	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.005	0.012	19.100	0.035	0.035	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.055	-0.046	21.053	0.024	0.024	0.000	0.000	0.000	0.000
82	A	103	GLN	0	0.031	0.011	24.589	0.022	0.022	0.000	0.000	0.000	0.000
83	A	104	LEU	0	-0.002	-0.006	22.182	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.034	0.034	25.319	0.016	0.016	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.006	-0.005	24.081	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	107	SER	0	-0.020	-0.037	26.900	0.006	0.006	0.000	0.000	0.000	0.000
87	A	108	TYR	0	0.000	0.002	30.056	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.048	-0.007	25.428	0.015	0.015	0.000	0.000	0.000	0.000
89	A	110	ARG	1	0.915	0.949	28.886	0.212	0.212	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.026	0.008	23.105	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	112	ILE	0	0.006	-0.008	25.762	0.018	0.018	0.000	0.000	0.000	0.000
92	A	113	GLU	-1	-0.903	-0.957	21.312	-0.350	-0.350	0.000	0.000	0.000	0.000
93	A	114	LEU	0	-0.019	-0.018	23.108	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.024	0.021	18.197	0.010	0.010	0.000	0.000	0.000	0.000
95	A	116	ALA	0	-0.011	-0.020	17.745	0.032	0.032	0.000	0.000	0.000	0.000
96	A	117	LEU	0	0.037	0.027	19.219	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.032	-0.002	19.307	0.015	0.015	0.000	0.000	0.000	0.000
98	A	119	GLN	0	-0.001	-0.026	20.879	0.027	0.027	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.061	0.025	23.167	0.016	0.016	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.100	-0.033	23.635	0.003	0.003	0.000	0.000	0.000	0.000
101	A	122	LYS	1	0.956	0.974	26.066	0.148	0.148	0.000	0.000	0.000	0.000
102	A	123	LEU	0	0.023	0.023	28.750	0.005	0.005	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.016	-0.013	25.862	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	125	ASN	0	0.035	0.027	28.672	0.010	0.010	0.000	0.000	0.000	0.000
105	A	126	ALA	0	0.015	-0.004	28.064	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.029	0.018	29.845	0.008	0.008	0.000	0.000	0.000	0.000
107	A	128	HIS	0	-0.007	-0.006	32.576	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.096	-0.045	28.671	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	130	GLN	0	-0.030	-0.045	30.166	0.004	0.004	0.000	0.000	0.000	0.000
110	A	131	LEU	0	-0.034	0.015	27.051	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	ILE	0	0.032	-0.002	29.823	0.012	0.012	0.000	0.000	0.000	0.000
112	A	133	THR	0	-0.006	-0.006	27.572	0.015	0.015	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.047	0.018	27.773	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	135	PRO	0	-0.016	0.005	23.815	0.014	0.014	0.000	0.000	0.000	0.000
115	A	136	THR	0	-0.018	-0.025	24.401	0.011	0.011	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.045	0.028	25.517	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	138	PRO	0	-0.047	-0.004	24.742	0.014	0.014	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.067	0.002	26.865	0.002	0.002	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.041	-0.018	27.863	0.005	0.005	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.057	-0.017	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	142	LYS	1	0.793	0.870	30.572	0.096	0.096	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.807	-0.869	32.589	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	144	LEU	0	-0.035	-0.022	30.781	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	145	HIS	0	-0.026	-0.020	32.770	0.007	0.007	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.065	-0.057	31.762	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	147	SER	0	0.041	-0.008	34.434	0.006	0.006	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.018	-0.004	36.090	0.007	0.007	0.000	0.000	0.000	0.000
128	A	149	ASN	0	0.004	0.004	31.145	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	150	GLN	0	-0.010	-0.014	34.050	0.002	0.002	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.063	0.006	32.635	0.003	0.003	0.000	0.000	0.000	0.000
131	A	152	CYS	0	0.019	-0.003	34.901	0.005	0.005	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.010	-0.006	33.707	0.008	0.008	0.000	0.000	0.000	0.000
133	A	154	LEU	0	0.019	0.011	33.496	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	155	PRO	0	-0.039	-0.007	29.545	0.008	0.008	0.000	0.000	0.000	0.000
135	A	156	VAL	0	-0.002	-0.016	31.579	0.006	0.006	0.000	0.000	0.000	0.000
136	A	157	LEU	0	0.022	0.016	31.534	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	158	PRO	0	-0.039	0.001	31.205	0.008	0.008	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.857	-0.957	33.312	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.048	-0.038	32.806	0.004	0.004	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.057	-0.012	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.792	-0.869	36.070	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.010	-0.026	36.981	0.003	0.003	0.000	0.000	0.000	0.000
143	A	164	LEU	0	0.022	0.003	36.186	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.743	-0.789	37.384	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.025	-0.028	35.994	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	167	SER	0	0.026	0.001	38.205	0.006	0.006	0.000	0.000	0.000	0.000
147	A	168	CYS	0	-0.051	-0.021	39.191	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.022	-0.023	36.594	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	170	GLY	0	0.078	0.048	39.509	0.004	0.004	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.045	-0.020	37.678	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.029	0.018	40.538	0.005	0.005	0.000	0.000	0.000	0.000
152	A	173	VAL	0	-0.037	-0.021	39.018	0.005	0.005	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.045	0.019	39.885	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.023	-0.001	36.567	0.005	0.005	0.000	0.000	0.000	0.000
155	A	176	PRO	0	0.000	-0.015	38.830	0.002	0.002	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.029	0.016	39.234	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	178	PRO	0	-0.032	-0.006	36.890	0.005	0.005	0.000	0.000	0.000	0.000
158	A	179	PHE	0	0.017	-0.003	39.447	0.002	0.002	0.000	0.000	0.000	0.000
159	A	180	SER	0	-0.024	0.001	39.095	0.005	0.005	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.035	0.000	39.154	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.038	-0.032	41.538	0.004	0.004	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.821	-0.904	41.599	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	184	ILE	0	0.001	-0.006	41.601	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	185	SER	0	-0.014	-0.031	41.303	0.005	0.005	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.015	0.007	41.473	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	187	ILE	0	0.060	0.034	43.291	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	GLY	0	0.048	0.031	43.535	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	189	ASN	0	-0.127	-0.056	41.112	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	190	LEU	0	0.002	-0.005	42.929	0.004	0.004	0.000	0.000	0.000	0.000
170	A	191	LEU	0	-0.034	-0.009	43.716	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	SER	0	0.023	0.007	46.058	0.002	0.002	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.939	-0.974	48.099	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	194	LEU	0	-0.002	-0.008	46.040	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	195	PRO	0	-0.022	0.003	43.532	0.004	0.004	0.000	0.000	0.000	0.000
175	A	196	PRO	0	-0.003	-0.010	46.724	0.000	0.000	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.025	0.012	46.774	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	198	PRO	0	-0.027	-0.014	43.523	0.004	0.004	0.000	0.000	0.000	0.000
178	A	199	HIS	0	0.024	0.004	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	200	ASN	0	-0.048	-0.030	44.375	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	ILE	0	-0.038	0.000	44.356	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.053	-0.034	46.001	0.007	0.007	0.000	0.000	0.000	0.000
182	A	203	SER	0	-0.008	-0.017	46.900	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ILE	0	0.026	0.006	46.806	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	205	TRP	0	-0.050	-0.033	45.426	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	ALA	0	-0.001	0.009	46.408	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	207	ILE	0	0.012	-0.008	48.273	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.900	-0.944	47.938	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	209	ASN	0	-0.071	-0.057	46.177	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	210	MET	0	0.015	0.008	49.404	0.002	0.002	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.037	-0.005	48.833	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	0.059	0.029	52.271	0.001	0.001	0.000	0.000	0.000	0.000
192	A	213	ASP	-1	-0.794	-0.887	54.251	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	214	ILE	0	-0.027	-0.015	53.651	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	215	PRO	0	0.000	0.003	49.824	0.003	0.003	0.000	0.000	0.000	0.000
195	A	216	TYR	0	-0.073	-0.063	52.273	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.020	0.001	52.675	0.001	0.001	0.000	0.000	0.000	0.000
197	A	218	PRO	0	0.029	0.017	50.543	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.834	-0.924	53.639	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	220	ASN	0	-0.078	-0.036	50.311	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	LEU	0	-0.054	-0.016	51.123	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.855	0.939	49.687	0.055	0.055	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.043	0.026	49.916	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	GLY	0	0.032	0.006	51.539	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	225	TYR	0	-0.053	-0.014	51.018	0.002	0.002	0.000	0.000	0.000	0.000
205	A	226	PHE	0	0.056	0.010	51.020	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	227	ASH	0	-0.042	-0.033	53.406	0.002	0.002	0.000	0.000	0.000	0.000
207	A	228	ILE	0	-0.064	-0.038	50.894	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	229	ASN	0	-0.035	-0.011	53.863	0.000	0.000	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.030	-0.027	54.835	0.003	0.003	0.000	0.000	0.000	0.000
210	A	231	ILE	0	-0.022	0.014	55.548	0.001	0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	0.018	-0.001	58.008	0.000	0.000	0.000	0.000	0.000	0.000
212	A	233	HIS	0	-0.069	-0.041	60.198	0.002	0.002	0.000	0.000	0.000	0.000
213	A	234	ILE	0	0.049	0.031	60.706	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	235	PRO	0	0.023	0.017	57.841	0.002	0.002	0.000	0.000	0.000	0.000
215	A	236	GLU	-1	-0.731	-0.830	60.795	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	237	SER	0	-0.044	-0.045	59.769	0.001	0.001	0.000	0.000	0.000	0.000
217	A	238	ILE	0	0.015	0.001	59.100	0.000	0.000	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.028	-0.018	60.861	0.000	0.000	0.000	0.000	0.000	0.000
219	A	240	ASN	0	-0.066	-0.029	60.331	0.001	0.001	0.000	0.000	0.000	0.000
220	A	241	LEU	0	-0.016	0.013	56.911	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.920	0.945	59.188	0.035	0.035	0.000	0.000	0.000	0.000
222	A	243	ASN	0	-0.006	-0.007	61.045	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	GLU	-1	-0.957	-0.968	58.456	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	245	CYS	0	-0.090	-0.036	56.525	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	246	SER	0	-0.029	-0.012	56.541	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ILE	0	0.005	0.006	55.331	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	248	ASP	-1	-0.797	-0.857	55.632	-0.054	-0.054	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.015	0.003	56.446	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.046	-0.055	58.169	0.002	0.002	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.894	-0.962	56.943	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	252	ASN	0	0.004	-0.003	56.869	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	PRO	0	-0.026	0.022	59.988	0.002	0.002	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.021	-0.014	61.919	0.001	0.001	0.000	0.000	0.000	0.000
234	A	255	SER	0	0.060	0.036	64.815	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	SER	0	-0.045	-0.062	68.365	0.000	0.000	0.000	0.000	0.000	0.000
236	A	257	HIS	0	-0.027	-0.004	71.123	0.000	0.000	0.000	0.000	0.000	0.000
237	A	258	ALA	0	-0.005	0.007	67.190	0.000	0.000	0.000	0.000	0.000	0.000
238	A	259	LEU	0	0.007	0.002	65.246	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	GLN	0	-0.012	-0.015	68.822	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.036	-0.037	71.359	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	LEU	0	-0.015	-0.012	64.676	0.001	0.001	0.000	0.000	0.000	0.000
242	A	263	GLN	0	-0.021	-0.010	69.397	0.001	0.001	0.000	0.000	0.000	0.000
243	A	264	ARG	1	0.884	0.937	70.938	0.030	0.030	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.060	-0.021	68.880	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	THR	0	-0.026	-0.021	67.846	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.051	-0.020	70.458	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	SER	0	-0.030	-0.026	72.757	0.002	0.002	0.000	0.000	0.000	0.000
248	A	269	PRO	0	-0.072	-0.043	74.349	0.000	0.000	0.000	0.000	0.000	0.000
249	A	270	ASP	-1	-0.906	-0.944	72.653	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	271	TYR	0	-0.060	-0.031	65.003	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	HIS	0	0.030	0.035	66.124	0.000	0.000	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.043	0.025	65.411	0.000	0.000	0.000	0.000	0.000	0.000
253	A	274	PRO	0	-0.022	0.001	60.306	0.000	0.000	0.000	0.000	0.000	0.000
254	A	275	GLN	0	0.004	0.006	61.949	0.001	0.001	0.000	0.000	0.000	0.000
255	A	276	ILE	0	-0.022	-0.005	60.738	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	277	TYR	0	-0.063	-0.030	57.803	0.001	0.001	0.000	0.000	0.000	0.000
257	A	278	PHE	0	0.054	0.008	61.104	0.000	0.000	0.000	0.000	0.000	0.000
258	A	279	SER	0	0.017	0.016	62.402	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	280	MET	0	-0.077	-0.031	63.903	0.002	0.002	0.000	0.000	0.000	0.000
260	A	281	SER	0	0.002	-0.028	65.704	0.001	0.001	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.886	-0.921	66.713	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	283	GLY	0	-0.035	-0.027	69.683	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	GLN	0	-0.019	-0.017	72.508	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	GLN	0	0.009	-0.003	74.322	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	ASN	0	0.089	0.032	73.828	0.002	0.002	0.000	0.000	0.000	0.000
266	A	287	THR	0	0.055	0.038	74.568	0.001	0.001	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.036	0.013	77.292	0.001	0.001	0.000	0.000	0.000	0.000
268	A	289	HIS	0	0.056	0.010	79.810	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.832	0.903	83.126	0.026	0.026	0.000	0.000	0.000	0.000
270	A	291	PRO	0	-0.003	0.041	78.670	0.000	0.000	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.028	-0.029	76.105	0.000	0.000	0.000	0.000	0.000	0.000
272	A	293	ALA	0	-0.009	-0.006	80.395	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.931	-0.946	76.345	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	295	ALA	0	-0.001	-0.005	78.917	0.001	0.001	0.000	0.000	0.000	0.000
275	A	296	VAL	0	-0.080	-0.042	78.921	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	THR	0	0.034	0.023	74.513	0.000	0.000	0.000	0.000	0.000	0.000
277	A	298	ALA	0	-0.032	-0.013	73.865	0.000	0.000	0.000	0.000	0.000	0.000
278	A	299	TRP	0	0.048	0.014	70.814	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	PHE	0	-0.005	-0.009	72.093	0.000	0.000	0.000	0.000	0.000	0.000
280	A	301	PRO	0	-0.044	-0.035	70.705	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.838	-0.895	65.392	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	303	ASN	0	-0.040	-0.034	66.541	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.903	0.948	69.928	0.034	0.034	0.000	0.000	0.000	0.000
284	A	305	GLN	0	0.065	0.021	71.633	0.001	0.001	0.000	0.000	0.000	0.000
285	A	306	SER	0	-0.084	-0.048	74.629	0.001	0.001	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.879	-0.939	76.903	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	308	VAL	0	0.028	0.029	77.060	0.001	0.001	0.000	0.000	0.000	0.000
288	A	309	SER	0	0.013	0.004	78.188	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	GLN	0	-0.037	-0.022	80.633	0.001	0.001	0.000	0.000	0.000	0.000
290	A	311	ILE	0	-0.052	-0.041	82.435	0.001	0.001	0.000	0.000	0.000	0.000
291	A	312	TRP	0	0.048	0.012	82.773	0.001	0.001	0.000	0.000	0.000	0.000
292	A	313	HIS	0	0.001	0.015	84.595	0.000	0.000	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.059	-0.032	85.906	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	PHE	0	-0.039	-0.026	86.633	0.001	0.001	0.000	0.000	0.000	0.000
295	A	316	GLU	-1	-0.824	-0.912	83.501	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	317	HIS	0	-0.122	-0.061	87.648	0.000	0.000	0.000	0.000	0.000	0.000
297	A	318	GLU	-1	-0.921	-0.956	90.308	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	319	GLU	-1	-0.936	-0.967	91.891	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	320	HIS	0	-0.007	-0.019	90.981	0.000	0.000	0.000	0.000	0.000	0.000
300	A	321	ALA	0	0.023	0.024	87.410	0.000	0.000	0.000	0.000	0.000	0.000
301	A	322	ASN	0	0.000	-0.006	86.135	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	323	THR	0	0.022	0.012	85.457	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	324	PHE	0	0.010	0.000	82.184	0.000	0.000	0.000	0.000	0.000	0.000
304	A	325	SER	0	-0.015	-0.011	81.796	0.000	0.000	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.021	0.016	80.605	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	327	PHE	0	0.016	-0.010	80.267	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	328	LEU	0	-0.069	-0.012	77.865	0.000	0.000	0.000	0.000	0.000	0.000
308	A	329	ASP	-1	-0.770	-0.903	76.045	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.786	0.876	75.136	0.028	0.028	0.000	0.000	0.000	0.000
310	A	331	LEU	0	-0.040	-0.018	75.034	0.000	0.000	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.001	0.013	72.516	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	333	ASP	-1	-0.805	-0.880	70.947	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.019	-0.002	69.016	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	VAL	0	-0.014	-0.006	68.052	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	SER	0	-0.003	-0.023	68.167	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	337	ALA	0	0.011	0.024	64.304	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	338	ARG	1	0.856	0.927	61.235	0.041	0.041	0.000	0.000	0.000	0.000
318	A	339	ASN	0	0.027	0.018	61.490	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	340	THR	0	0.005	0.009	63.261	0.002	0.002	0.000	0.000	0.000	0.000
320	A	341	SER	0	-0.049	-0.039	63.823	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	GLY	0	-0.026	-0.015	64.874	0.001	0.001	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.080	0.043	65.754	0.000	0.000	0.000	0.000	0.000	0.000
323	A	344	ARG	1	0.834	0.915	69.065	0.029	0.029	0.000	0.000	0.000	0.000
324	A	345	GLU	-1	-0.712	-0.857	69.269	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	346	GLN	0	-0.101	-0.042	71.126	0.002	0.002	0.000	0.000	0.000	0.000
326	A	347	VAL	0	-0.001	0.005	72.132	0.001	0.001	0.000	0.000	0.000	0.000
327	A	348	ALA	0	0.022	0.002	74.422	0.001	0.001	0.000	0.000	0.000	0.000
328	A	349	ALA	0	-0.001	0.006	76.235	0.001	0.001	0.000	0.000	0.000	0.000
329	A	350	TRP	0	0.059	0.024	78.272	0.001	0.001	0.000	0.000	0.000	0.000
330	A	351	LEU	0	0.072	0.027	78.518	0.001	0.001	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.874	-0.928	78.125	-0.026	-0.026	0.000	0.000	0.000	0.000
332	A	353	LYS	1	0.812	0.917	81.198	0.025	0.025	0.000	0.000	0.000	0.000
333	A	354	LEU	0	0.040	0.029	84.289	0.001	0.001	0.000	0.000	0.000	0.000
334	A	355	SER	0	-0.061	-0.030	84.598	0.000	0.000	0.000	0.000	0.000	0.000
335	A	356	ALA	0	0.016	0.001	86.593	0.000	0.000	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.023	-0.007	89.180	0.001	0.001	0.000	0.000	0.000	0.000
337	A	358	ALA	0	0.021	0.009	90.968	0.000	0.000	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.844	-0.915	94.258	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	360	LEU	0	-0.021	0.008	86.899	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	ARG	1	0.854	0.933	88.044	0.022	0.022	0.000	0.000	0.000	0.000
341	A	362	GLN	0	-0.004	-0.008	90.024	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	GLN	0	0.030	0.014	91.507	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	SER	0	-0.042	-0.045	86.539	0.000	0.000	0.000	0.000	0.000	0.000
344	A	365	PHE	0	-0.029	-0.032	86.065	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	366	ALA	0	-0.004	0.008	89.357	0.000	0.000	0.000	0.000	0.000	0.000
346	A	367	VAL	0	0.013	0.011	87.472	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	ALA	0	-0.038	-0.023	85.743	0.000	0.000	0.000	0.000	0.000	0.000
348	A	369	ALA	0	-0.008	-0.001	87.074	0.000	0.000	0.000	0.000	0.000	0.000
349	A	370	ASP	-1	-0.849	-0.927	89.609	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	371	ALA	0	-0.073	-0.028	84.609	0.000	0.000	0.000	0.000	0.000	0.000
351	A	372	THR	0	-0.123	-0.063	85.328	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	373	GLU	-1	-0.882	-0.912	87.560	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	374	SER	0	-0.037	-0.037	89.531	0.000	0.000	0.000	0.000	0.000	0.000
354	A	375	CYS	0	-0.049	-0.036	86.834	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	GLU	-1	-1.006	-0.996	86.438	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	377	ASP	-1	-0.880	-0.925	80.631	-0.027	-0.027	0.000	0.000	0.000	0.000
357	A	378	ARG	1	0.795	0.881	79.393	0.024	0.024	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.049	0.028	77.205	0.000	0.000	0.000	0.000	0.000	0.000
359	A	380	ALA	0	-0.008	0.005	77.811	0.001	0.001	0.000	0.000	0.000	0.000
360	A	381	LEU	0	0.057	0.028	79.368	0.000	0.000	0.000	0.000	0.000	0.000
361	A	382	THR	0	0.018	0.021	81.102	0.000	0.000	0.000	0.000	0.000	0.000
362	A	383	TRP	0	0.055	0.029	76.841	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	ASN	0	0.026	0.001	80.064	0.000	0.000	0.000	0.000	0.000	0.000
364	A	385	ASN	0	0.010	-0.019	82.629	0.001	0.001	0.000	0.000	0.000	0.000
365	A	386	LEU	0	0.022	0.043	82.400	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	ARG	1	0.801	0.899	78.139	0.024	0.024	0.000	0.000	0.000	0.000
367	A	388	LYS	1	0.872	0.949	84.244	0.019	0.019	0.000	0.000	0.000	0.000
368	A	389	THR	0	0.016	-0.005	87.481	0.001	0.001	0.000	0.000	0.000	0.000
369	A	390	LEU	0	-0.028	-0.011	83.703	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	LEU	0	-0.020	-0.011	85.138	0.000	0.000	0.000	0.000	0.000	0.000
371	A	392	VAL	0	0.027	0.014	88.891	0.001	0.001	0.000	0.000	0.000	0.000
372	A	393	HIS	0	-0.024	0.003	90.613	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLN	0	0.000	-0.011	86.126	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	ALA	0	-0.032	-0.012	91.434	0.000	0.000	0.000	0.000	0.000	0.000
375	A	396	SER	0	-0.050	-0.039	93.803	0.001	0.001	0.000	0.000	0.000	0.000
376	A	397	GLU	-1	-0.948	-0.970	93.022	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	398	GLY	0	0.008	-0.004	95.108	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	LEU	0	-0.082	-0.033	88.022	0.000	0.000	0.000	0.000	0.000	0.000
379	A	400	PHE	0	-0.015	-0.010	88.562	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	ASP	-1	-0.825	-0.910	93.931	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	402	ASN	0	-0.004	0.007	96.302	0.001	0.001	0.000	0.000	0.000	0.000
382	A	403	ASP	-1	-0.841	-0.900	90.210	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	404	THR	0	0.008	-0.013	92.785	0.000	0.000	0.000	0.000	0.000	0.000
384	A	405	GLY	0	-0.009	0.002	89.428	0.000	0.000	0.000	0.000	0.000	0.000
385	A	406	ALA	0	0.000	-0.002	86.433	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	LEU	0	0.025	0.020	86.759	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	LEU	0	0.013	0.007	88.651	0.000	0.000	0.000	0.000	0.000	0.000
388	A	409	SER	0	-0.087	-0.047	83.373	0.000	0.000	0.000	0.000	0.000	0.000
389	A	410	LEU	0	0.027	0.002	82.700	0.000	0.000	0.000	0.000	0.000	0.000
390	A	411	GLY	0	0.046	0.033	84.684	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	ARG	1	0.828	0.897	83.348	0.016	0.016	0.000	0.000	0.000	0.000
392	A	413	GLU	-1	-0.781	-0.850	79.033	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	414	MET	0	0.003	-0.007	81.146	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	415	PHE	0	0.010	0.019	83.270	0.000	0.000	0.000	0.000	0.000	0.000
395	A	416	ARG	1	0.783	0.858	78.438	0.018	0.018	0.000	0.000	0.000	0.000
396	A	417	LEU	0	-0.018	-0.006	77.841	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	GLU	-1	-0.819	-0.926	79.771	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	419	ILE	0	-0.025	-0.007	80.315	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.042	-0.037	74.814	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	GLU	-1	-0.747	-0.845	77.183	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	422	ASP	-1	-0.805	-0.881	79.446	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	423	ILE	0	-0.057	-0.032	74.905	0.000	0.000	0.000	0.000	0.000	0.000
403	A	424	ALA	0	-0.007	0.001	74.854	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	425	ARG	1	0.768	0.866	75.865	0.022	0.022	0.000	0.000	0.000	0.000
405	A	426	ASP	-1	-0.858	-0.906	78.204	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	427	LYS	1	0.868	0.924	70.602	0.024	0.024	0.000	0.000	0.000	0.000
407	A	428	VAL	0	0.038	0.022	72.666	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	429	ARG	1	0.794	0.893	74.283	0.021	0.021	0.000	0.000	0.000	0.000
409	A	430	THR	0	-0.144	-0.081	72.982	0.000	0.000	0.000	0.000	0.000	0.000
410	A	431	LEU	0	-0.035	0.001	68.302	0.000	0.000	0.000	0.000	0.000	0.000
411	A	432	HIS	1	0.833	0.891	67.628	0.032	0.032	0.000	0.000	0.000	0.000
412	A	433	PHE	0	-0.007	0.001	65.266	0.000	0.000	0.000	0.000	0.000	0.000
413	A	434	VAL	0	0.039	0.024	66.937	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	435	ASP	-1	-0.772	-0.895	69.489	-0.028	-0.028	0.000	0.000	0.000	0.000
415	A	436	GLU	-1	-0.722	-0.859	72.325	-0.024	-0.024	0.000	0.000	0.000	0.000
416	A	437	ILE	0	-0.009	-0.015	73.211	0.001	0.001	0.000	0.000	0.000	0.000
417	A	438	GLU	-1	-0.806	-0.898	67.965	-0.035	-0.035	0.000	0.000	0.000	0.000
418	A	439	VAL	0	-0.003	0.002	69.585	0.000	0.000	0.000	0.000	0.000	0.000
419	A	440	TYR	0	-0.057	-0.049	71.137	0.000	0.000	0.000	0.000	0.000	0.000
420	A	441	LEU	0	0.015	0.000	69.844	0.000	0.000	0.000	0.000	0.000	0.000
421	A	442	ALA	0	-0.013	0.034	67.289	0.000	0.000	0.000	0.000	0.000	0.000
422	A	443	PHE	0	-0.012	-0.022	68.407	0.000	0.000	0.000	0.000	0.000	0.000
423	A	444	GLN	0	-0.003	-0.003	70.992	0.000	0.000	0.000	0.000	0.000	0.000
424	A	445	THR	0	-0.020	-0.026	66.681	0.001	0.001	0.000	0.000	0.000	0.000
425	A	446	MET	0	0.010	0.016	62.885	0.001	0.001	0.000	0.000	0.000	0.000
426	A	447	LEU	0	-0.025	-0.028	67.581	0.001	0.001	0.000	0.000	0.000	0.000
427	A	448	ALA	0	0.002	0.014	69.812	0.001	0.001	0.000	0.000	0.000	0.000
428	A	449	GLU	-1	-0.900	-0.927	66.551	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	450	LYS	1	0.830	0.904	66.408	0.025	0.025	0.000	0.000	0.000	0.000
430	A	451	LEU	0	0.003	0.010	72.409	0.001	0.001	0.000	0.000	0.000	0.000
431	A	452	GLN	0	-0.034	-0.018	73.057	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	453	LEU	0	0.058	0.039	73.787	0.001	0.001	0.000	0.000	0.000	0.000
433	A	454	SER	0	-0.048	-0.043	74.522	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	455	THR	0	-0.059	-0.069	75.256	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	456	ALA	0	-0.016	0.027	71.507	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	457	VAL	0	0.041	0.013	67.643	0.000	0.000	0.000	0.000	0.000	0.000
437	A	458	LYS	1	0.771	0.862	68.081	0.025	0.025	0.000	0.000	0.000	0.000
438	A	459	GLU	-1	-0.825	-0.901	61.135	-0.035	-0.035	0.000	0.000	0.000	0.000
439	A	460	MET	0	-0.041	-0.012	58.285	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	461	ARG	1	0.944	0.958	54.320	0.039	0.039	0.000	0.000	0.000	0.000
441	A	462	PHE	0	-0.045	-0.034	57.794	0.001	0.001	0.000	0.000	0.000	0.000
442	A	463	TYR	0	0.020	0.023	59.923	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	464	GLY	0	-0.025	-0.013	62.134	0.001	0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	0.024	0.006	63.728	0.001	0.001	0.000	0.000	0.000	0.000
445	A	466	SER	0	-0.019	-0.013	63.707	0.000	0.000	0.000	0.000	0.000	0.000
446	A	467	GLY	0	0.011	-0.007	65.032	0.001	0.001	0.000	0.000	0.000	0.000
447	A	468	VAL	0	-0.030	-0.020	65.473	0.000	0.000	0.000	0.000	0.000	0.000
448	A	469	THR	0	0.010	0.002	64.659	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	470	ALA	0	0.015	-0.006	62.670	0.001	0.001	0.000	0.000	0.000	0.000
450	A	471	ASN	0	-0.047	-0.026	64.825	0.001	0.001	0.000	0.000	0.000	0.000
451	A	472	ASP	-1	-0.770	-0.866	67.896	-0.023	-0.023	0.000	0.000	0.000	0.000
452	A	473	LEU	0	0.037	0.037	65.759	0.001	0.001	0.000	0.000	0.000	0.000
453	A	474	ARG	1	0.868	0.904	68.594	0.021	0.021	0.000	0.000	0.000	0.000
454	A	475	THR	0	-0.007	-0.008	71.227	0.001	0.001	0.000	0.000	0.000	0.000
455	A	476	ALA	0	0.044	0.033	73.069	0.001	0.001	0.000	0.000	0.000	0.000
456	A	477	GLU	-1	-0.797	-0.875	72.343	-0.019	-0.019	0.000	0.000	0.000	0.000
457	A	478	ALA	0	-0.036	-0.023	75.050	0.001	0.001	0.000	0.000	0.000	0.000
458	A	479	MET	0	0.021	0.016	77.218	0.001	0.001	0.000	0.000	0.000	0.000
459	A	480	VAL	0	0.027	0.011	77.589	0.001	0.001	0.000	0.000	0.000	0.000
460	A	481	ARG	1	0.772	0.859	74.837	0.019	0.019	0.000	0.000	0.000	0.000
461	A	482	SER	0	-0.012	0.001	80.638	0.001	0.001	0.000	0.000	0.000	0.000
462	A	483	ARG	1	0.834	0.891	83.117	0.018	0.018	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.793	-0.871	81.020	-0.017	-0.017	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-0.958	-0.957	85.016	-0.013	-0.013	0.000	0.000	0.000	0.000
465	A	486	ASN	0	-0.026	-0.022	87.434	0.000	0.000	0.000	0.000	0.000	0.000
466	A	487	GLU	-1	-0.845	-0.909	88.094	-0.015	-0.015	0.000	0.000	0.000	0.000
467	A	488	PHE	0	0.004	0.014	87.289	0.000	0.000	0.000	0.000	0.000	0.000
468	A	489	THR	0	0.001	-0.012	89.486	0.000	0.000	0.000	0.000	0.000	0.000
469	A	490	ASP	-1	-0.821	-0.892	93.017	-0.013	-0.013	0.000	0.000	0.000	0.000
470	A	491	TRP	0	-0.022	0.005	86.809	0.000	0.000	0.000	0.000	0.000	0.000
471	A	492	PHE	0	-0.008	-0.007	90.387	0.000	0.000	0.000	0.000	0.000	0.000
472	A	493	SER	0	-0.040	-0.030	92.567	0.000	0.000	0.000	0.000	0.000	0.000
473	A	494	LEU	0	-0.014	-0.003	94.769	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	TRP	0	0.002	0.017	86.544	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	496	GLY	0	0.042	0.010	92.816	0.000	0.000	0.000	0.000	0.000	0.000
476	A	497	PRO	0	-0.006	-0.014	89.972	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	TRP	0	0.003	-0.006	93.229	0.000	0.000	0.000	0.000	0.000	0.000
478	A	499	HIS	0	-0.010	-0.016	95.182	0.000	0.000	0.000	0.000	0.000	0.000
479	A	500	ALA	0	-0.030	-0.003	95.723	0.000	0.000	0.000	0.000	0.000	0.000
480	A	501	VAL	0	-0.009	-0.006	94.894	0.000	0.000	0.000	0.000	0.000	0.000
481	A	502	LEU	0	-0.016	-0.009	97.922	0.000	0.000	0.000	0.000	0.000	0.000
482	A	503	LYS	1	0.904	0.963	99.870	0.015	0.015	0.000	0.000	0.000	0.000
483	A	504	ARG	1	0.797	0.897	97.485	0.015	0.015	0.000	0.000	0.000	0.000
484	A	505	THR	0	-0.057	-0.029	99.593	0.000	0.000	0.000	0.000	0.000	0.000
485	A	506	GLU	-1	-0.888	-0.949	102.714	-0.011	-0.011	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.024	0.014	104.973	0.000	0.000	0.000	0.000	0.000	0.000
487	A	508	ASP	-1	-0.921	-0.956	106.982	-0.011	-0.011	0.000	0.000	0.000	0.000
488	A	509	ARG	1	0.847	0.909	104.777	0.011	0.011	0.000	0.000	0.000	0.000
489	A	510	TRP	0	-0.018	-0.017	101.221	0.000	0.000	0.000	0.000	0.000	0.000
490	A	511	ALA	0	-0.002	-0.003	106.360	0.000	0.000	0.000	0.000	0.000	0.000
491	A	512	GLN	0	0.044	0.013	109.806	0.000	0.000	0.000	0.000	0.000	0.000
492	A	513	ALA	0	-0.009	0.007	105.794	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	GLU	-1	-0.944	-0.974	107.404	-0.013	-0.013	0.000	0.000	0.000	0.000
494	A	515	GLU	-1	-0.926	-0.969	108.784	-0.011	-0.011	0.000	0.000	0.000	0.000
495	A	516	GLN	0	0.007	0.004	109.823	0.000	0.000	0.000	0.000	0.000	0.000
496	A	517	LYS	1	0.794	0.882	103.809	0.013	0.013	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.034	-0.013	109.291	0.000	0.000	0.000	0.000	0.000	0.000
498	A	519	GLU	-1	-0.910	-0.957	112.417	-0.010	-0.010	0.000	0.000	0.000	0.000
499	A	520	MET	0	-0.016	-0.011	109.362	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	LEU	0	-0.022	-0.030	107.934	0.000	0.000	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.943	-0.962	111.958	-0.010	-0.010	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.132	-0.061	115.267	0.000	0.000	0.000	0.000	0.000	0.000
503	A	524	GLU	-1	-0.885	-0.943	111.965	-0.010	-0.010	0.000	0.000	0.000	0.000
504	A	525	TYR	0	0.011	0.020	106.625	0.000	0.000	0.000	0.000	0.000	0.000
505	A	526	PRO	0	0.044	0.013	110.762	0.000	0.000	0.000	0.000	0.000	0.000
506	A	527	GLN	0	-0.066	-0.039	112.724	0.000	0.000	0.000	0.000	0.000	0.000
507	A	528	ARG	1	0.839	0.887	106.400	0.011	0.011	0.000	0.000	0.000	0.000
508	A	529	VAL	0	0.010	0.014	107.290	0.000	0.000	0.000	0.000	0.000	0.000
509	A	530	ALA	0	0.023	0.014	108.702	0.000	0.000	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.839	-0.905	110.018	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.828	0.908	100.978	0.012	0.012	0.000	0.000	0.000	0.000
512	A	533	LEU	0	0.036	0.022	105.632	0.000	0.000	0.000	0.000	0.000	0.000
513	A	534	LYS	1	0.797	0.896	107.466	0.010	0.010	0.000	0.000	0.000	0.000
514	A	535	ALA	0	-0.041	-0.022	105.208	0.000	0.000	0.000	0.000	0.000	0.000
515	A	536	SER	0	-0.015	-0.014	103.087	0.000	0.000	0.000	0.000	0.000	0.000
516	A	537	GLY	0	-0.043	-0.001	103.562	0.000	0.000	0.000	0.000	0.000	0.000
517	A	538	LEU	0	-0.002	-0.013	100.517	0.000	0.000	0.000	0.000	0.000	0.000
518	A	539	SER	0	-0.067	-0.056	105.252	0.000	0.000	0.000	0.000	0.000	0.000
519	A	540	GLY	0	-0.025	-0.005	108.241	0.000	0.000	0.000	0.000	0.000	0.000
520	A	541	ASP	-1	-0.912	-0.947	103.017	-0.013	-0.013	0.000	0.000	0.000	0.000
521	A	542	ALA	0	0.016	0.000	106.009	0.000	0.000	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.849	-0.911	100.899	-0.015	-0.015	0.000	0.000	0.000	0.000
523	A	544	ALA	0	0.035	0.009	102.170	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	GLU	-1	-0.943	-0.973	103.162	-0.013	-0.013	0.000	0.000	0.000	0.000
525	A	546	ARG	1	0.797	0.889	100.613	0.015	0.015	0.000	0.000	0.000	0.000
526	A	547	GLU	-1	-0.834	-0.900	98.053	-0.015	-0.015	0.000	0.000	0.000	0.000
527	A	548	ALA	0	-0.021	-0.016	101.385	0.000	0.000	0.000	0.000	0.000	0.000
528	A	549	GLY	0	0.019	0.007	104.112	0.000	0.000	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.024	0.011	99.885	0.000	0.000	0.000	0.000	0.000	0.000
530	A	551	GLN	0	-0.055	-0.038	97.286	0.000	0.000	0.000	0.000	0.000	0.000
531	A	552	VAL	0	0.001	0.006	101.325	0.000	0.000	0.000	0.000	0.000	0.000
532	A	553	MET	0	0.011	0.024	102.875	0.000	0.000	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.918	0.956	94.484	0.014	0.014	0.000	0.000	0.000	0.000
534	A	555	GLU	-1	-0.820	-0.888	100.287	-0.012	-0.012	0.000	0.000	0.000	0.000
535	A	556	THR	0	-0.029	-0.035	101.874	0.000	0.000	0.000	0.000	0.000	0.000
536	A	557	GLU	-1	-0.802	-0.893	100.873	-0.013	-0.013	0.000	0.000	0.000	0.000
537	A	558	GLN	0	-0.019	0.002	96.261	0.000	0.000	0.000	0.000	0.000	0.000
538	A	559	GLN	0	-0.011	-0.012	100.154	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	ILE	0	-0.008	0.007	103.071	0.000	0.000	0.000	0.000	0.000	0.000
540	A	561	TYR	0	0.055	0.020	100.214	0.000	0.000	0.000	0.000	0.000	0.000
541	A	562	ARG	1	0.754	0.860	96.258	0.012	0.012	0.000	0.000	0.000	0.000
542	A	563	GLN	0	0.018	0.013	100.249	0.000	0.000	0.000	0.000	0.000	0.000
543	A	564	LEU	0	0.019	0.010	102.437	0.000	0.000	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.020	-0.017	96.554	0.000	0.000	0.000	0.000	0.000	0.000
545	A	566	ASP	-1	-0.866	-0.932	99.235	-0.012	-0.012	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.922	-0.945	100.740	-0.010	-0.010	0.000	0.000	0.000	0.000
547	A	568	VAL	0	-0.013	-0.005	99.805	0.000	0.000	0.000	0.000	0.000	0.000
548	A	569	LEU	0	-0.032	-0.005	95.219	0.000	0.000	0.000	0.000	0.000	0.000
549	A	570	ALA	0	-0.017	0.008	98.670	0.000	0.000	0.000	0.000	0.000	0.000
550	A	571	LEU	0	-0.017	-0.020	96.829	0.000	0.000	0.000	0.000	0.000	0.000
551	A	572	ARG	1	0.873	0.945	100.901	0.010	0.010	0.000	0.000	0.000	0.000
552	A	573	LEU	0	0.060	0.013	103.290	0.000	0.000	0.000	0.000	0.000	0.000
553	A	574	PRO	0	-0.082	-0.048	105.146	0.000	0.000	0.000	0.000	0.000	0.000
554	A	575	GLU	-1	-0.949	-0.942	108.290	-0.008	-0.008	0.000	0.000	0.000	0.000

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