FMO DATABASE

FMODB ID: QV4KY

Calculation Name: 1RH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH1

Chain ID: A

ChEMBL ID:

UniProt ID: P05819

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7922385.146213
FMO2-HF: Nuclear repulsion	7737660.211956
FMO2-HF: Total energy	-184724.934257
FMO2-MP2: Total energy	-185265.728259

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-4.933	0.78	5.057	-4.072	-6.7	-0.011

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.035

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	12	GLY	0	-0.008	-0.013	2.812	-0.648	2.061	0.215	-1.386	-1.537	-0.009
4	A	13	ILE	0	0.004	-0.003	3.809	-0.309	-0.171	0.015	-0.035	-0.118	0.000
5	A	14	ASP	-1	-0.825	-0.918	6.504	-0.714	-0.714	0.000	0.000	0.000	0.000
6	A	15	TYR	0	-0.050	-0.014	7.713	0.219	0.219	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.056	0.020	8.676	0.119	0.119	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.866	-0.947	10.083	-0.371	-0.371	0.000	0.000	0.000	0.000
9	A	18	THR	0	-0.007	-0.003	12.681	0.080	0.080	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.109	-0.030	12.316	0.049	0.049	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.026	0.017	12.659	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.012	-0.008	9.533	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	22	TRP	0	0.040	0.029	12.305	0.146	0.146	0.000	0.000	0.000	0.000
14	A	23	PRO	0	-0.045	-0.045	12.657	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.013	-0.035	12.615	0.152	0.152	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.031	-0.008	14.325	0.042	0.042	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.013	0.003	16.205	0.046	0.046	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.846	0.915	10.225	0.905	0.905	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.018	-0.004	17.068	0.023	0.023	0.000	0.000	0.000	0.000
20	A	29	PRO	0	-0.029	0.002	19.288	0.012	0.012	0.000	0.000	0.000	0.000
21	A	30	GLY	0	-0.029	0.006	22.453	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	44	SER	0	-0.020	-0.030	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	45	MET	0	-0.055	-0.004	29.563	0.002	0.002	0.000	0.000	0.000	0.000
24	A	46	PRO	0	0.022	0.007	29.265	0.002	0.002	0.000	0.000	0.000	0.000
25	A	47	PRO	0	-0.008	-0.015	25.093	0.002	0.002	0.000	0.000	0.000	0.000
26	A	48	GLY	0	0.015	0.015	27.949	0.010	0.010	0.000	0.000	0.000	0.000
27	A	49	TRP	0	-0.071	-0.029	29.706	0.003	0.003	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.007	0.009	31.919	0.000	0.000	0.000	0.000	0.000	0.000
29	A	51	ASP	-1	-0.989	-0.978	33.424	0.020	0.020	0.000	0.000	0.000	0.000
30	A	52	TYR	0	-0.004	-0.016	29.309	0.002	0.002	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.008	-0.003	29.196	0.004	0.004	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.009	-0.016	28.993	0.002	0.002	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.064	-0.041	26.843	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.052	0.029	25.077	0.017	0.017	0.000	0.000	0.000	0.000
35	A	57	ILE	0	-0.092	-0.030	21.361	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	58	ALA	0	0.064	0.046	21.561	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	59	LEU	0	-0.023	-0.018	23.519	0.020	0.020	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.045	-0.042	23.332	0.000	0.000	0.000	0.000	0.000	0.000
39	A	61	GLN	0	-0.032	-0.007	20.912	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	62	SER	0	0.031	0.009	22.045	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.049	-0.024	23.137	0.022	0.022	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.032	0.003	16.633	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	65	PHE	0	0.038	0.022	21.075	0.032	0.032	0.000	0.000	0.000	0.000
44	A	66	PRO	0	-0.036	-0.026	20.398	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	67	GLY	0	-0.011	-0.008	20.326	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	68	ILE	0	-0.054	-0.030	21.747	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	69	ILE	0	-0.019	-0.008	18.798	0.010	0.010	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.814	0.914	19.573	0.028	0.028	0.000	0.000	0.000	0.000
49	A	71	ARG	1	0.932	0.978	18.971	0.158	0.158	0.000	0.000	0.000	0.000
50	A	72	ILE	0	-0.040	-0.015	17.274	0.029	0.029	0.000	0.000	0.000	0.000
51	A	73	ILE	0	0.027	-0.002	18.345	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	74	LEU	0	-0.044	-0.007	15.527	0.032	0.032	0.000	0.000	0.000	0.000
53	A	75	ASP	-1	-0.791	-0.915	18.918	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	76	LYS	1	0.796	0.898	21.986	0.051	0.051	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.747	-0.860	24.052	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.011	0.015	23.578	0.009	0.009	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.879	-0.928	26.560	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.914	-0.952	29.495	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.014	-0.023	30.255	0.009	0.009	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.798	-0.877	25.697	0.012	0.012	0.000	0.000	0.000	0.000
61	A	83	TRP	0	-0.098	-0.065	24.177	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	84	SER	0	-0.008	-0.019	20.649	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.044	-0.026	18.507	0.024	0.024	0.000	0.000	0.000	0.000
64	A	86	TRP	0	0.067	0.017	11.921	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	87	SER	0	-0.015	-0.002	18.365	0.045	0.045	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.011	0.017	17.320	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	89	SER	0	-0.017	-0.005	20.243	0.031	0.031	0.000	0.000	0.000	0.000
68	A	90	VAL	0	0.044	0.033	17.869	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	91	HIS	1	0.794	0.890	20.869	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.027	0.017	22.957	0.011	0.011	0.000	0.000	0.000	0.000
71	A	93	PRO	0	-0.010	-0.018	24.456	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	94	TRP	0	-0.053	-0.029	26.424	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	95	GLY	0	-0.014	0.008	27.673	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.068	-0.049	29.220	0.012	0.012	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.802	-0.888	24.642	0.002	0.002	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.929	0.957	25.148	0.045	0.045	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.010	0.017	20.370	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	100	SER	0	-0.019	-0.020	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	101	ALA	0	-0.006	0.008	25.779	0.001	0.001	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.029	0.003	23.770	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.940	0.979	20.487	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	104	THR	0	-0.005	0.015	24.184	0.003	0.003	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.032	-0.020	27.363	0.001	0.001	0.000	0.000	0.000	0.000
84	A	106	LEU	0	-0.009	0.007	20.188	0.001	0.001	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.828	-0.900	24.358	0.022	0.022	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.079	-0.060	26.103	0.004	0.004	0.000	0.000	0.000	0.000
87	A	109	GLY	0	0.012	0.002	28.214	0.002	0.002	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.022	0.022	22.037	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	111	ARG	1	0.836	0.930	26.601	0.022	0.022	0.000	0.000	0.000	0.000
90	A	112	GLY	0	-0.058	-0.022	29.755	0.005	0.005	0.000	0.000	0.000	0.000
91	A	113	GLY	0	-0.019	0.002	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	114	LEU	0	0.012	0.028	21.878	0.002	0.002	0.000	0.000	0.000	0.000
93	A	115	PRO	0	-0.040	-0.024	23.959	0.003	0.003	0.000	0.000	0.000	0.000
94	A	116	GLU	-1	-0.763	-0.866	23.451	-0.171	-0.171	0.000	0.000	0.000	0.000
95	A	117	PRO	0	-0.023	-0.013	22.919	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	118	SER	0	-0.056	-0.038	20.272	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.873	0.933	17.467	0.362	0.362	0.000	0.000	0.000	0.000
98	A	120	PRO	0	0.017	0.031	15.592	0.047	0.047	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.033	-0.020	18.464	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	122	ALA	0	-0.008	-0.013	19.822	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	123	VAL	0	0.012	0.016	21.313	0.012	0.012	0.000	0.000	0.000	0.000
102	A	124	SER	0	0.013	0.001	22.159	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	125	PHE	0	-0.043	-0.046	18.325	0.026	0.026	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.029	-0.015	21.998	0.018	0.018	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.848	0.909	22.514	0.120	0.120	0.000	0.000	0.000	0.000
106	A	128	LEU	0	-0.030	-0.021	18.980	0.013	0.013	0.000	0.000	0.000	0.000
107	A	129	GLU	-1	-0.948	-0.957	23.523	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	130	PRO	0	-0.025	-0.008	23.577	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.005	-0.002	21.793	0.021	0.021	0.000	0.000	0.000	0.000
110	A	132	SER	0	0.009	-0.017	23.868	0.002	0.002	0.000	0.000	0.000	0.000
111	A	133	GLY	0	-0.006	-0.003	23.963	0.005	0.005	0.000	0.000	0.000	0.000
112	A	134	ASN	0	-0.107	-0.065	25.013	0.006	0.006	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.852	-0.916	23.542	-0.202	-0.202	0.000	0.000	0.000	0.000
114	A	136	GLN	0	0.068	0.024	23.863	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	137	LYS	1	0.814	0.878	21.782	0.109	0.109	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.050	0.040	15.135	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	139	ILE	0	-0.013	0.002	18.079	0.028	0.028	0.000	0.000	0.000	0.000
118	A	140	ARG	1	0.773	0.864	11.262	0.573	0.573	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.026	0.019	15.875	0.065	0.065	0.000	0.000	0.000	0.000
120	A	142	MET	0	-0.031	-0.014	12.948	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.006	0.004	15.012	0.026	0.026	0.000	0.000	0.000	0.000
122	A	144	THR	0	0.034	0.019	15.194	0.053	0.053	0.000	0.000	0.000	0.000
123	A	145	GLN	0	0.018	-0.003	16.255	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	146	GLN	0	0.022	0.003	16.568	0.055	0.055	0.000	0.000	0.000	0.000
125	A	147	LEU	0	0.013	0.017	14.151	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.845	-0.935	16.816	0.263	0.263	0.000	0.000	0.000	0.000
127	A	149	GLN	0	-0.051	-0.016	19.196	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	150	VAL	0	0.004	0.001	13.679	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	151	THR	0	-0.018	-0.034	13.963	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	152	ASP	-1	-0.811	-0.881	16.483	0.171	0.171	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.032	0.003	14.288	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	154	PRO	0	0.010	-0.001	17.661	0.021	0.021	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.083	0.035	17.058	0.054	0.054	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.022	-0.028	17.029	0.073	0.073	0.000	0.000	0.000	0.000
135	A	157	GLN	0	-0.073	-0.046	17.589	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.018	0.034	12.275	0.007	0.007	0.000	0.000	0.000	0.000
137	A	159	PRO	0	0.007	-0.003	9.398	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.039	-0.020	11.032	0.023	0.023	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.015	0.010	8.085	0.163	0.163	0.000	0.000	0.000	0.000
140	A	162	GLY	0	-0.010	0.000	4.409	-0.362	-0.263	-0.001	-0.007	-0.092	0.000
141	A	163	ASN	0	-0.070	-0.043	4.974	-1.087	-0.981	-0.001	-0.003	-0.101	0.000
142	A	164	ASN	0	0.001	0.015	3.834	0.805	1.267	0.007	-0.128	-0.342	-0.001
143	A	165	VAL	0	0.011	0.010	6.353	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	166	PRO	0	-0.021	-0.004	9.739	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	167	VAL	0	-0.028	0.002	10.589	0.056	0.056	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.814	0.887	13.168	-0.207	-0.207	0.000	0.000	0.000	0.000
147	A	169	TYR	0	-0.118	-0.090	15.509	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.804	0.880	7.621	0.767	0.767	0.000	0.000	0.000	0.000
149	A	171	LEU	0	-0.021	-0.013	13.565	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	172	THR	0	0.039	0.040	11.107	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.790	-0.872	13.767	-0.590	-0.590	0.000	0.000	0.000	0.000
152	A	174	LEU	0	-0.012	-0.016	16.009	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	175	MET	0	-0.003	0.035	18.727	0.020	0.020	0.000	0.000	0.000	0.000
154	A	176	GLN	0	0.001	-0.007	20.410	0.017	0.017	0.000	0.000	0.000	0.000
155	A	177	ASN	0	-0.009	-0.016	24.017	0.017	0.017	0.000	0.000	0.000	0.000
156	A	178	GLY	0	0.035	0.015	24.500	0.015	0.015	0.000	0.000	0.000	0.000
157	A	179	THR	0	-0.021	-0.010	24.614	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.006	-0.022	16.403	0.033	0.033	0.000	0.000	0.000	0.000
159	A	181	TYR	0	-0.009	-0.009	20.620	0.039	0.039	0.000	0.000	0.000	0.000
160	A	182	MET	0	0.015	0.010	15.496	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	183	ALA	0	-0.006	-0.012	17.899	0.044	0.044	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.029	-0.007	17.606	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	185	ILE	0	0.032	0.005	13.213	0.010	0.010	0.000	0.000	0.000	0.000
164	A	186	GLY	0	0.088	0.002	17.115	0.047	0.047	0.000	0.000	0.000	0.000
165	A	187	GLY	0	0.007	0.011	18.097	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	188	ILE	0	-0.032	-0.001	15.549	0.022	0.022	0.000	0.000	0.000	0.000
167	A	189	PRO	0	-0.049	-0.050	15.580	0.015	0.015	0.000	0.000	0.000	0.000
168	A	190	MET	0	-0.005	0.060	11.644	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	191	THR	0	-0.042	-0.037	7.176	0.208	0.208	0.000	0.000	0.000	0.000
170	A	192	VAL	0	0.048	0.027	6.397	-0.224	-0.224	0.000	0.000	0.000	0.000
171	A	193	PRO	0	-0.010	0.002	2.294	-1.518	0.003	1.480	-1.069	-1.933	0.001
172	A	194	VAL	0	0.002	0.004	4.382	-0.661	-0.580	-0.001	-0.025	-0.056	0.000
173	A	195	VAL	0	-0.026	-0.020	4.307	1.157	1.304	-0.001	-0.008	-0.137	0.000
174	A	196	ASP	-1	-0.892	-0.975	6.948	0.705	0.705	0.000	0.000	0.000	0.000
175	A	197	ALA	0	-0.019	0.013	10.239	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	198	VAL	0	0.046	0.026	13.034	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	199	PRO	0	-0.047	-0.025	15.526	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	200	VAL	0	0.044	0.033	18.117	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	201	PRO	0	0.045	0.022	20.350	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.758	-0.839	23.635	0.099	0.099	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.868	0.908	22.182	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	204	SER	0	-0.078	-0.044	28.156	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	205	ARG	1	0.873	0.939	30.506	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	206	PRO	0	0.066	0.022	29.599	0.012	0.012	0.000	0.000	0.000	0.000
185	A	207	GLY	0	-0.016	0.007	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.065	-0.029	28.053	0.015	0.015	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.018	-0.001	23.062	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	210	ILE	0	-0.040	-0.034	23.220	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.840	0.901	23.950	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.868	-0.919	23.241	0.195	0.195	0.000	0.000	0.000	0.000
191	A	213	VAL	0	0.019	0.014	20.604	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.015	0.000	16.568	0.017	0.017	0.000	0.000	0.000	0.000
193	A	215	SER	0	0.014	0.010	14.502	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	216	ALA	0	0.021	0.005	10.326	0.112	0.112	0.000	0.000	0.000	0.000
195	A	217	PRO	0	0.038	0.028	6.609	-0.190	-0.190	0.000	0.000	0.000	0.000
196	A	218	VAL	0	-0.028	-0.019	6.491	0.212	0.212	0.000	0.000	0.000	0.000
197	A	219	SER	0	-0.027	-0.001	6.148	-0.422	-0.422	0.000	0.000	0.000	0.000
198	A	220	PRO	0	0.058	0.041	4.847	0.093	0.093	0.000	0.000	0.000	0.000
199	A	221	ASN	0	-0.022	-0.022	6.748	0.204	0.204	0.000	0.000	0.000	0.000
200	A	222	LEU	0	-0.014	0.010	9.436	0.200	0.200	0.000	0.000	0.000	0.000
201	A	223	PRO	0	0.003	-0.009	10.507	0.002	0.002	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.887	-0.952	10.995	0.341	0.341	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.043	-0.003	12.131	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	226	VAL	0	0.018	0.004	14.124	0.100	0.100	0.000	0.000	0.000	0.000
205	A	227	LEU	0	-0.016	-0.010	13.533	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	228	SER	0	0.030	0.004	17.842	0.018	0.018	0.000	0.000	0.000	0.000
207	A	229	VAL	0	-0.011	-0.025	18.869	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	230	GLY	0	0.037	0.030	21.952	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	231	GLN	0	-0.040	-0.031	25.554	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	232	MET	0	0.051	0.042	21.474	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	233	ASN	0	0.004	-0.026	25.941	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	234	THR	0	-0.010	0.018	29.275	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	235	PRO	0	-0.012	-0.025	31.381	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	236	VAL	0	0.074	0.064	29.411	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.870	0.920	32.842	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	238	SER	0	0.014	0.001	32.013	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	239	ASN	0	0.019	-0.008	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	240	PRO	0	0.029	0.017	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	241	GLU	-1	-0.875	-0.915	30.817	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	242	ILE	0	-0.054	-0.015	25.818	0.000	0.000	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.006	0.012	27.636	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	244	GLU	-1	-0.772	-0.880	23.449	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	245	ASP	-1	-0.898	-0.940	26.513	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	246	GLY	0	-0.005	-0.014	25.301	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	247	VAL	0	-0.054	-0.030	22.173	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	248	ILE	0	0.033	0.037	24.805	0.021	0.021	0.000	0.000	0.000	0.000
227	A	249	SER	0	0.008	-0.005	26.229	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.836	-0.887	26.675	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.037	-0.030	26.782	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	252	GLY	0	-0.031	-0.026	26.916	0.001	0.001	0.000	0.000	0.000	0.000
231	A	253	ASN	0	-0.006	-0.014	26.707	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	254	TYR	0	-0.002	-0.010	24.937	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	255	VAL	0	0.010	0.026	23.468	0.004	0.004	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.760	-0.850	22.036	-0.265	-0.265	0.000	0.000	0.000	0.000
235	A	257	ALA	0	-0.003	0.003	17.735	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.032	0.012	17.585	0.011	0.011	0.000	0.000	0.000	0.000
237	A	259	TYR	0	-0.015	-0.044	17.167	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	260	THR	0	-0.048	-0.042	14.734	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	261	MET	0	0.006	0.018	8.564	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.049	0.015	11.131	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.011	-0.003	8.697	-0.115	-0.115	0.000	0.000	0.000	0.000
242	A	264	ASN	0	-0.105	-0.056	7.593	-0.584	-0.584	0.000	0.000	0.000	0.000
243	A	265	ASN	0	0.013	0.016	8.904	0.260	0.260	0.000	0.000	0.000	0.000
244	A	266	HIS	0	-0.026	-0.029	2.450	-1.041	-0.646	3.345	-1.407	-2.334	-0.002
245	A	267	ASP	-1	-0.730	-0.805	6.572	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	268	VAL	0	0.003	0.016	4.737	0.278	0.333	-0.001	-0.004	-0.050	0.000
247	A	269	ILE	0	-0.008	-0.018	7.291	-0.461	-0.461	0.000	0.000	0.000	0.000
248	A	270	VAL	0	-0.017	-0.006	9.063	0.349	0.349	0.000	0.000	0.000	0.000
249	A	271	ARG	1	0.955	0.983	10.774	-1.190	-1.190	0.000	0.000	0.000	0.000
250	A	272	PHE	0	-0.015	-0.006	12.859	0.028	0.028	0.000	0.000	0.000	0.000
251	A	273	PRO	0	0.001	-0.012	15.850	0.012	0.012	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.940	-0.954	17.869	0.333	0.333	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.040	0.029	20.203	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	276	SER	0	-0.075	-0.054	19.592	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	277	GLY	0	-0.014	-0.006	22.120	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.053	-0.021	18.902	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.024	0.009	18.659	0.052	0.052	0.000	0.000	0.000	0.000
258	A	280	PRO	0	-0.049	-0.036	14.268	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	281	LEU	0	0.008	0.012	14.172	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	282	TYR	0	-0.027	-0.024	10.524	0.142	0.142	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.037	-0.032	10.575	-0.116	-0.116	0.000	0.000	0.000	0.000
262	A	284	SER	0	-0.017	-0.023	10.597	0.012	0.012	0.000	0.000	0.000	0.000
263	A	285	ALA	0	0.022	-0.001	9.792	0.046	0.046	0.000	0.000	0.000	0.000
264	A	286	VAL	0	0.003	-0.003	10.524	-0.202	-0.202	0.000	0.000	0.000	0.000
265	A	287	GLU	-1	-0.758	-0.848	13.091	-0.709	-0.709	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.030	0.006	14.719	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	289	LEU	0	-0.042	-0.007	15.733	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.824	-0.924	19.386	-0.315	-0.315	0.000	0.000	0.000	0.000
269	A	291	SER	0	0.040	-0.016	22.882	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.038	-0.007	25.110	0.014	0.014	0.000	0.000	0.000	0.000
271	A	293	SER	0	-0.021	0.001	19.006	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.011	0.000	20.915	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	295	SER	0	0.048	0.012	22.452	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	296	GLN	0	-0.041	-0.015	20.960	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	297	ARG	1	0.789	0.882	14.494	0.654	0.654	0.000	0.000	0.000	0.000
276	A	298	GLN	0	0.019	0.002	20.030	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	299	GLU	-1	-0.838	-0.911	22.928	-0.262	-0.262	0.000	0.000	0.000	0.000
278	A	300	ALA	0	-0.039	-0.007	18.824	0.001	0.001	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.789	-0.867	17.674	-0.539	-0.539	0.000	0.000	0.000	0.000
280	A	302	ASN	0	-0.036	-0.025	20.997	0.009	0.009	0.000	0.000	0.000	0.000
281	A	303	ASN	0	-0.012	-0.016	23.016	0.037	0.037	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.015	0.012	19.323	0.010	0.010	0.000	0.000	0.000	0.000
283	A	305	LYS	1	0.864	0.932	21.337	0.263	0.263	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.905	-0.964	23.558	-0.208	-0.208	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.895	-0.940	23.660	-0.280	-0.280	0.000	0.000	0.000	0.000
286	A	308	PHE	0	-0.064	-0.030	21.008	0.016	0.016	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.835	0.913	23.997	0.196	0.196	0.000	0.000	0.000	0.000
288	A	310	VAL	0	0.015	0.011	27.460	0.022	0.022	0.000	0.000	0.000	0.000
289	A	311	LYS	1	0.809	0.887	21.513	0.250	0.250	0.000	0.000	0.000	0.000
290	A	312	LYS	1	0.828	0.912	25.973	0.189	0.189	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.893	-0.956	27.227	-0.125	-0.125	0.000	0.000	0.000	0.000
292	A	314	GLN	0	-0.002	0.010	28.354	0.008	0.008	0.000	0.000	0.000	0.000
293	A	315	GLU	-1	-0.791	-0.888	24.830	-0.180	-0.180	0.000	0.000	0.000	0.000
294	A	316	ASN	0	-0.059	-0.025	29.518	0.017	0.017	0.000	0.000	0.000	0.000
295	A	317	ASP	-1	-0.807	-0.914	31.167	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.846	-0.930	31.686	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.935	0.960	28.487	0.091	0.091	0.000	0.000	0.000	0.000
298	A	320	THR	0	-0.057	-0.021	33.295	0.010	0.010	0.000	0.000	0.000	0.000
299	A	321	VAL	0	-0.003	0.001	36.456	0.007	0.007	0.000	0.000	0.000	0.000
300	A	322	LEU	0	-0.005	0.041	33.767	0.006	0.006	0.000	0.000	0.000	0.000
301	A	323	THR	0	-0.055	-0.035	35.469	0.006	0.006	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.848	0.906	38.162	0.044	0.044	0.000	0.000	0.000	0.000
303	A	325	THR	0	-0.009	-0.033	40.791	0.004	0.004	0.000	0.000	0.000	0.000
304	A	326	SER	0	0.000	0.007	39.332	0.005	0.005	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.818	-0.886	41.601	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	328	VAL	0	-0.004	-0.005	43.889	0.003	0.003	0.000	0.000	0.000	0.000
307	A	329	ILE	0	-0.004	-0.005	44.430	0.002	0.002	0.000	0.000	0.000	0.000
308	A	330	ILE	0	0.012	0.005	42.609	0.003	0.003	0.000	0.000	0.000	0.000
309	A	331	SER	0	-0.030	-0.004	46.851	0.002	0.002	0.000	0.000	0.000	0.000
310	A	332	VAL	0	-0.008	-0.008	49.737	0.002	0.002	0.000	0.000	0.000	0.000
311	A	333	GLY	0	0.044	0.019	49.779	0.001	0.001	0.000	0.000	0.000	0.000
312	A	334	ASP	-1	-0.837	-0.896	49.977	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	335	LYS	1	0.850	0.918	52.493	0.023	0.023	0.000	0.000	0.000	0.000
314	A	336	VAL	0	-0.030	-0.010	54.427	0.001	0.001	0.000	0.000	0.000	0.000
315	A	337	GLY	0	0.096	0.044	54.498	0.001	0.001	0.000	0.000	0.000	0.000
316	A	338	GLU	-1	-0.930	-0.933	55.321	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	339	TYR	0	-0.099	-0.060	58.279	0.001	0.001	0.000	0.000	0.000	0.000
318	A	340	LEU	0	-0.043	-0.020	56.644	0.000	0.000	0.000	0.000	0.000	0.000
319	A	341	GLY	0	-0.010	0.003	57.354	0.001	0.001	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.810	-0.918	53.514	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.856	0.912	52.050	0.007	0.007	0.000	0.000	0.000	0.000
322	A	344	TYR	0	-0.040	-0.021	51.423	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	345	LYS	1	0.811	0.871	50.494	0.007	0.007	0.000	0.000	0.000	0.000
324	A	346	ALA	0	-0.025	-0.007	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	347	LEU	0	0.028	0.041	46.216	0.000	0.000	0.000	0.000	0.000	0.000
326	A	348	SER	0	0.022	0.002	45.845	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	349	ARG	1	0.756	0.878	43.501	0.012	0.012	0.000	0.000	0.000	0.000
328	A	350	GLU	-1	-0.767	-0.887	41.332	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	351	ILE	0	-0.053	-0.005	41.289	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	352	ALA	0	0.000	-0.005	41.274	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	353	GLU	-1	-0.924	-0.968	38.161	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	354	ASN	0	-0.048	-0.042	36.927	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	355	ILE	0	0.004	0.004	36.849	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	356	ASN	0	-0.041	-0.034	34.524	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	357	ASN	0	-0.035	-0.034	32.428	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	358	PHE	0	-0.049	-0.015	32.082	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	359	GLN	0	0.003	0.013	28.839	0.002	0.002	0.000	0.000	0.000	0.000
338	A	360	GLY	0	-0.004	0.011	29.010	0.001	0.001	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.860	0.938	29.931	0.058	0.058	0.000	0.000	0.000	0.000
340	A	362	THR	0	0.028	-0.001	32.803	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	363	ILE	0	-0.047	-0.019	35.636	0.005	0.005	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.797	0.885	39.382	0.038	0.038	0.000	0.000	0.000	0.000
343	A	365	SER	0	-0.004	-0.013	41.459	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	366	TYR	0	0.104	0.039	43.367	0.002	0.002	0.000	0.000	0.000	0.000
345	A	367	ASP	-1	-0.931	-0.968	46.758	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	368	ASP	-1	-0.894	-0.919	44.251	-0.042	-0.042	0.000	0.000	0.000	0.000
347	A	369	ALA	0	-0.005	0.001	45.929	0.003	0.003	0.000	0.000	0.000	0.000
348	A	370	MET	0	0.013	-0.003	47.610	0.003	0.003	0.000	0.000	0.000	0.000
349	A	371	SER	0	-0.069	-0.027	49.178	0.003	0.003	0.000	0.000	0.000	0.000
350	A	372	SER	0	-0.012	-0.030	48.542	0.001	0.001	0.000	0.000	0.000	0.000
351	A	373	ILE	0	0.009	-0.004	50.650	0.002	0.002	0.000	0.000	0.000	0.000
352	A	374	ASN	0	-0.019	-0.021	52.982	0.001	0.001	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.820	0.914	50.183	0.025	0.025	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.023	0.000	53.423	0.002	0.002	0.000	0.000	0.000	0.000
355	A	377	MET	0	-0.029	-0.015	55.905	0.001	0.001	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.004	0.017	58.442	0.001	0.001	0.000	0.000	0.000	0.000
357	A	379	ASN	0	-0.022	-0.006	58.491	0.002	0.002	0.000	0.000	0.000	0.000
358	A	380	PRO	0	-0.012	-0.009	60.925	0.000	0.000	0.000	0.000	0.000	0.000
359	A	381	SER	0	0.004	-0.005	63.209	0.000	0.000	0.000	0.000	0.000	0.000
360	A	382	LEU	0	0.015	0.017	58.847	0.000	0.000	0.000	0.000	0.000	0.000
361	A	383	LYS	1	0.856	0.925	62.351	0.016	0.016	0.000	0.000	0.000	0.000
362	A	384	ILE	0	0.029	0.024	63.746	0.000	0.000	0.000	0.000	0.000	0.000
363	A	385	ASN	0	-0.047	-0.031	66.507	0.000	0.000	0.000	0.000	0.000	0.000
364	A	386	ALA	0	0.016	-0.028	69.311	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	387	THR	0	0.019	0.023	70.798	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	388	ASP	-1	-0.826	-0.910	66.411	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	389	LYS	1	0.869	0.933	65.314	0.023	0.023	0.000	0.000	0.000	0.000
368	A	390	GLU	-1	-0.888	-0.950	65.705	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	391	ALA	0	0.001	0.012	66.484	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	392	ILE	0	0.003	0.001	60.483	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	393	VAL	0	0.005	0.011	62.028	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	394	ASN	0	-0.064	-0.064	63.252	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	395	ALA	0	-0.019	0.016	61.535	0.000	0.000	0.000	0.000	0.000	0.000
374	A	396	TRP	0	0.045	0.020	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	397	LYS	1	0.889	0.944	60.198	0.028	0.028	0.000	0.000	0.000	0.000
376	A	398	ALA	0	-0.002	0.010	62.621	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	399	PHE	0	-0.003	0.014	52.669	0.000	0.000	0.000	0.000	0.000	0.000
378	A	400	ASN	0	0.027	0.012	56.826	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	401	ALA	0	0.031	0.012	54.161	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	402	GLU	-1	-0.862	-0.950	52.891	-0.053	-0.053	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.866	-0.909	52.595	-0.044	-0.044	0.000	0.000	0.000	0.000
382	A	404	MET	0	-0.014	-0.007	49.513	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	405	GLY	0	-0.004	0.002	48.615	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.053	-0.039	47.506	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	407	LYS	1	0.761	0.884	46.772	0.042	0.042	0.000	0.000	0.000	0.000
386	A	408	PHE	0	0.066	-0.001	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.060	-0.006	43.362	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.032	-0.017	46.169	0.002	0.002	0.000	0.000	0.000	0.000
389	A	411	LEU	0	0.006	-0.003	44.881	0.003	0.003	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.045	0.014	42.392	0.002	0.002	0.000	0.000	0.000	0.000
391	A	413	LYS	1	0.847	0.917	38.186	0.067	0.067	0.000	0.000	0.000	0.000
392	A	414	THR	0	0.040	0.039	39.285	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	415	PHE	0	0.063	0.039	39.452	0.003	0.003	0.000	0.000	0.000	0.000
394	A	416	LYS	1	0.890	0.943	36.006	0.104	0.104	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.039	0.012	40.912	0.000	0.000	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.010	0.018	44.076	0.001	0.001	0.000	0.000	0.000	0.000
397	A	419	ASP	-1	-0.832	-0.923	45.494	-0.075	-0.075	0.000	0.000	0.000	0.000
398	A	420	TYR	0	0.007	-0.007	40.454	0.002	0.002	0.000	0.000	0.000	0.000
399	A	421	ALA	0	0.033	0.021	47.373	0.002	0.002	0.000	0.000	0.000	0.000
400	A	422	ILE	0	0.008	0.013	50.220	0.003	0.003	0.000	0.000	0.000	0.000
401	A	423	LYS	1	0.880	0.948	44.533	0.076	0.076	0.000	0.000	0.000	0.000
402	A	424	ALA	0	0.043	0.020	49.668	0.002	0.002	0.000	0.000	0.000	0.000
403	A	425	ASN	0	-0.017	-0.040	51.081	0.004	0.004	0.000	0.000	0.000	0.000
404	A	426	ASN	0	-0.059	-0.024	51.308	0.004	0.004	0.000	0.000	0.000	0.000
405	A	427	ILE	0	0.003	0.001	49.102	0.002	0.002	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.852	0.937	52.892	0.041	0.041	0.000	0.000	0.000	0.000
407	A	429	GLU	-1	-0.907	-0.957	56.154	-0.040	-0.040	0.000	0.000	0.000	0.000
408	A	430	LYS	1	0.849	0.911	53.152	0.051	0.051	0.000	0.000	0.000	0.000
409	A	431	SER	0	-0.009	0.001	54.791	0.001	0.001	0.000	0.000	0.000	0.000
410	A	432	ILE	0	-0.077	-0.034	56.949	0.002	0.002	0.000	0.000	0.000	0.000
411	A	433	GLU	-1	-0.838	-0.918	59.583	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.038	0.025	58.959	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	435	TYR	0	0.007	-0.007	56.806	0.002	0.002	0.000	0.000	0.000	0.000
414	A	436	GLN	0	-0.020	-0.033	61.996	0.002	0.002	0.000	0.000	0.000	0.000
415	A	437	THR	0	-0.059	-0.024	62.201	0.001	0.001	0.000	0.000	0.000	0.000
416	A	438	GLY	0	-0.015	0.005	61.361	0.001	0.001	0.000	0.000	0.000	0.000
417	A	439	ASN	0	-0.065	-0.038	58.444	0.000	0.000	0.000	0.000	0.000	0.000
418	A	440	TRP	0	0.064	0.011	54.504	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	441	GLY	0	0.044	0.040	53.914	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	442	PRO	0	-0.020	-0.030	53.216	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	443	LEU	0	-0.030	0.000	51.186	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	444	MET	0	0.000	-0.006	48.362	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	445	LEU	0	0.047	0.020	48.305	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.770	-0.841	48.602	-0.060	-0.060	0.000	0.000	0.000	0.000
425	A	447	VAL	0	0.000	0.002	44.338	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	448	GLU	-1	-0.819	-0.930	43.330	-0.066	-0.066	0.000	0.000	0.000	0.000
427	A	449	SER	0	-0.082	-0.048	43.748	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	450	TRP	0	-0.062	-0.050	43.126	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.028	0.028	38.270	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	452	ILE	0	0.010	0.013	39.764	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	453	SER	0	-0.106	-0.063	40.884	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	454	GLY	0	-0.001	-0.005	38.143	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	455	MET	0	-0.106	-0.022	37.332	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	456	ALA	0	0.082	0.036	34.069	0.001	0.001	0.000	0.000	0.000	0.000
435	A	457	SER	0	0.004	-0.004	35.755	0.005	0.005	0.000	0.000	0.000	0.000
436	A	458	ALA	0	0.048	0.045	34.501	0.006	0.006	0.000	0.000	0.000	0.000
437	A	459	VAL	0	0.022	0.004	35.756	0.006	0.006	0.000	0.000	0.000	0.000
438	A	460	ALA	0	0.008	-0.010	38.292	0.005	0.005	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.041	0.020	38.990	0.005	0.005	0.000	0.000	0.000	0.000
440	A	462	SER	0	-0.018	0.009	39.089	0.005	0.005	0.000	0.000	0.000	0.000
441	A	463	LEU	0	0.002	0.019	41.740	0.004	0.004	0.000	0.000	0.000	0.000
442	A	464	PHE	0	0.020	0.022	44.491	0.004	0.004	0.000	0.000	0.000	0.000
443	A	465	SER	0	0.031	-0.011	43.791	0.004	0.004	0.000	0.000	0.000	0.000
444	A	466	LEU	0	-0.037	-0.023	42.895	0.003	0.003	0.000	0.000	0.000	0.000
445	A	467	THR	0	-0.045	-0.021	46.717	0.003	0.003	0.000	0.000	0.000	0.000
446	A	468	LEU	0	-0.002	-0.001	49.422	0.003	0.003	0.000	0.000	0.000	0.000
447	A	469	GLY	0	0.018	0.003	49.515	0.002	0.002	0.000	0.000	0.000	0.000
448	A	470	SER	0	-0.073	-0.077	49.416	0.002	0.002	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.024	0.033	51.291	0.001	0.001	0.000	0.000	0.000	0.000
450	A	472	LEU	0	0.039	0.022	53.965	0.002	0.002	0.000	0.000	0.000	0.000
451	A	473	ILE	0	-0.107	-0.056	50.942	0.002	0.002	0.000	0.000	0.000	0.000
452	A	474	ALA	0	-0.010	-0.006	55.092	0.001	0.001	0.000	0.000	0.000	0.000
453	A	475	PHE	0	-0.010	0.006	57.228	0.000	0.000	0.000	0.000	0.000	0.000
454	A	476	GLY	0	0.009	0.014	59.959	0.001	0.001	0.000	0.000	0.000	0.000
455	A	477	LEU	0	-0.057	-0.034	60.645	0.000	0.000	0.000	0.000	0.000	0.000
456	A	478	SER	0	0.011	0.005	63.754	0.000	0.000	0.000	0.000	0.000	0.000
457	A	479	ALA	0	0.067	0.013	63.104	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	480	THR	0	-0.013	0.007	62.928	0.000	0.000	0.000	0.000	0.000	0.000
459	A	481	VAL	0	0.043	0.027	62.173	0.000	0.000	0.000	0.000	0.000	0.000
460	A	482	VAL	0	-0.015	-0.019	58.124	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	483	GLY	0	0.068	0.039	58.359	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	484	PHE	0	0.009	0.002	58.399	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	485	VAL	0	0.015	-0.001	56.011	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	486	GLY	0	0.059	0.022	54.655	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	487	VAL	0	0.010	0.024	53.658	0.000	0.000	0.000	0.000	0.000	0.000
466	A	488	VAL	0	-0.013	-0.008	53.784	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	489	ILE	0	0.014	-0.001	51.361	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	490	ALA	0	-0.018	0.012	49.529	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	491	GLY	0	0.036	-0.004	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	492	ALA	0	-0.025	-0.009	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	493	ILE	0	-0.015	-0.026	44.524	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	494	GLY	0	0.018	0.011	44.835	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	495	ALA	0	0.038	0.034	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	496	PHE	0	0.011	0.008	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	497	ILE	0	-0.056	-0.021	39.348	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	498	ASP	-1	-0.822	-0.929	40.699	-0.029	-0.029	0.000	0.000	0.000	0.000
477	A	499	ASP	-1	-0.805	-0.863	43.014	-0.026	-0.026	0.000	0.000	0.000	0.000
478	A	500	LYS	1	0.897	0.949	42.585	0.021	0.021	0.000	0.000	0.000	0.000
479	A	501	PHE	0	0.054	0.021	41.394	0.002	0.002	0.000	0.000	0.000	0.000
480	A	502	VAL	0	-0.024	-0.006	47.192	0.001	0.001	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.833	-0.907	49.407	-0.018	-0.018	0.000	0.000	0.000	0.000
482	A	504	GLU	-1	-0.885	-0.942	47.255	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	505	LEU	0	-0.010	-0.004	51.183	0.002	0.002	0.000	0.000	0.000	0.000
484	A	506	ASN	0	0.032	0.003	53.581	0.001	0.001	0.000	0.000	0.000	0.000
485	A	507	HIS	0	-0.041	-0.006	52.972	0.002	0.002	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.792	0.876	49.697	0.011	0.011	0.000	0.000	0.000	0.000
487	A	509	ILE	0	-0.076	-0.017	52.423	0.001	0.001	0.000	0.000	0.000	0.000
488	A	510	ILE	0	-0.018	0.017	56.821	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)