FMO DATABASE

FMODB ID: R8KQ8

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	OptH
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	-7920798.341062
FMO2-HF: Nuclear repulsion	7736078.034683
FMO2-HF: Total energy	-184720.306379
FMO2-MP2: Total energy	-185261.227608

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.
-5.593	-3.394	9.153	-4.325	-7.026	-0.009

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 : -0.025

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	-0.015	-0.019	2.921	-1.712	0.692	0.446	-1.198	-1.652	-0.007
4	A	13	ILE	0	0.003	-0.007	3.583	0.187	0.263	0.032	0.018	-0.126	0.000
5	A	14	ASP	-1	-0.891	-0.953	5.936	-0.803	-0.803	0.000	0.000	0.000	0.000
6	A	15	TYR	0	-0.045	-0.009	7.298	0.252	0.252	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.075	0.027	8.236	0.159	0.159	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.854	-0.942	9.905	-0.218	-0.218	0.000	0.000	0.000	0.000
9	A	18	THR	0	-0.019	-0.009	12.430	0.088	0.088	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.102	-0.032	12.620	0.055	0.055	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.021	0.016	12.660	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.000	-0.006	9.420	0.013	0.013	0.000	0.000	0.000	0.000
13	A	22	TRP	0	0.027	0.024	12.493	0.039	0.039	0.000	0.000	0.000	0.000
14	A	23	PRO	0	-0.034	-0.046	12.699	0.003	0.003	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.029	-0.038	12.690	0.013	0.013	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.024	-0.003	14.391	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.008	0.002	16.201	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.877	0.946	10.870	-0.218	-0.218	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.016	0.003	17.042	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	29	PRO	0	-0.043	-0.012	19.279	0.007	0.007	0.000	0.000	0.000	0.000
21	A	30	GLY	0	-0.028	0.008	22.384	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	44	SER	0	-0.036	-0.028	32.898	0.001	0.001	0.000	0.000	0.000	0.000
23	A	45	MET	0	-0.040	-0.009	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	46	PRO	0	0.001	-0.003	29.251	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	47	PRO	0	0.008	-0.009	25.241	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	48	GLY	0	0.017	0.016	28.075	0.002	0.002	0.000	0.000	0.000	0.000
27	A	49	TRP	0	-0.053	-0.011	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	50	GLY	0	-0.009	-0.002	31.991	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	51	ASP	-1	-0.986	-0.978	33.484	0.074	0.074	0.000	0.000	0.000	0.000
30	A	52	TYR	0	0.015	0.011	29.366	0.002	0.002	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.012	-0.014	29.193	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.012	-0.011	28.936	0.009	0.009	0.000	0.000	0.000	0.000
33	A	55	GLN	0	0.000	-0.002	26.569	0.011	0.011	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.002	0.007	24.999	0.007	0.007	0.000	0.000	0.000	0.000
35	A	57	ILE	0	-0.084	-0.018	21.449	0.014	0.014	0.000	0.000	0.000	0.000
36	A	58	ALA	0	0.087	0.054	21.576	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	59	LEU	0	-0.004	0.011	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.038	-0.035	23.374	0.016	0.016	0.000	0.000	0.000	0.000
39	A	61	GLN	0	-0.015	-0.007	20.664	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	62	SER	0	0.019	0.000	22.151	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.049	-0.019	23.153	0.006	0.006	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.032	-0.006	16.915	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	65	PHE	0	0.050	0.027	21.313	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	66	PRO	0	-0.059	-0.041	20.482	0.009	0.009	0.000	0.000	0.000	0.000
45	A	67	GLY	0	-0.010	-0.006	20.350	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	68	ILE	0	-0.043	-0.023	21.776	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	69	ILE	0	-0.012	0.000	19.250	0.016	0.016	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.857	0.940	19.856	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	71	ARG	1	0.996	1.025	19.202	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	72	ILE	0	-0.037	-0.008	17.179	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	73	ILE	0	0.017	-0.002	18.443	0.013	0.013	0.000	0.000	0.000	0.000
52	A	74	LEU	0	-0.022	0.004	15.463	0.006	0.006	0.000	0.000	0.000	0.000
53	A	75	ASP	-1	-0.834	-0.941	18.875	0.197	0.197	0.000	0.000	0.000	0.000
54	A	76	LYS	1	0.865	0.928	21.918	-0.140	-0.140	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.792	-0.903	24.025	0.101	0.101	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.003	0.023	23.623	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.890	-0.941	26.576	0.121	0.121	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.958	-0.973	29.621	0.093	0.093	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.020	-0.018	30.296	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.834	-0.918	25.387	0.151	0.151	0.000	0.000	0.000	0.000
61	A	83	TRP	0	-0.079	-0.044	24.143	0.002	0.002	0.000	0.000	0.000	0.000
62	A	84	SER	0	-0.013	-0.023	20.680	0.001	0.001	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.036	-0.013	18.609	0.012	0.012	0.000	0.000	0.000	0.000
64	A	86	TRP	0	0.064	0.017	12.280	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	87	SER	0	-0.039	-0.015	18.362	0.018	0.018	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.020	0.015	17.231	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	89	SER	0	-0.012	-0.008	20.244	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	90	VAL	0	0.038	0.028	18.063	0.003	0.003	0.000	0.000	0.000	0.000
69	A	91	HIS	1	0.815	0.897	21.227	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.032	0.011	23.225	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	PRO	0	-0.020	-0.015	24.171	0.006	0.006	0.000	0.000	0.000	0.000
72	A	94	TRP	0	-0.036	-0.020	26.588	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	95	GLY	0	-0.025	0.005	27.899	0.005	0.005	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.046	-0.040	29.254	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.857	-0.920	24.778	0.024	0.024	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.937	0.968	25.489	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.013	0.013	20.249	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	100	SER	0	-0.012	-0.012	23.394	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	101	ALA	0	0.011	0.014	25.633	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.029	0.007	23.570	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.929	0.975	20.689	0.017	0.017	0.000	0.000	0.000	0.000
82	A	104	THR	0	-0.005	0.018	24.101	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.052	-0.028	27.298	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	106	LEU	0	0.007	0.002	20.309	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.910	-0.964	24.535	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.055	-0.043	26.093	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	109	GLY	0	0.003	-0.005	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.017	0.019	22.343	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	111	ARG	1	0.868	0.945	26.655	0.052	0.052	0.000	0.000	0.000	0.000
90	A	112	GLY	0	-0.063	-0.022	29.815	0.003	0.003	0.000	0.000	0.000	0.000
91	A	113	GLY	0	-0.019	0.002	27.935	0.001	0.001	0.000	0.000	0.000	0.000
92	A	114	LEU	0	0.004	0.020	21.458	0.006	0.006	0.000	0.000	0.000	0.000
93	A	115	PRO	0	-0.064	-0.035	24.109	0.004	0.004	0.000	0.000	0.000	0.000
94	A	116	GLU	-1	-0.847	-0.918	23.245	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	117	PRO	0	-0.060	-0.033	22.804	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	118	SER	0	-0.045	-0.037	19.823	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.883	0.931	17.312	0.156	0.156	0.000	0.000	0.000	0.000
98	A	120	PRO	0	0.003	0.025	15.943	0.024	0.024	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.016	-0.011	18.567	0.017	0.017	0.000	0.000	0.000	0.000
100	A	122	ALA	0	-0.003	-0.016	19.956	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.007	0.007	21.315	0.004	0.004	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.024	-0.009	22.511	0.008	0.008	0.000	0.000	0.000	0.000
103	A	125	PHE	0	-0.003	-0.033	18.638	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.003	-0.004	22.353	0.004	0.004	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.894	0.969	22.907	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	128	LEU	0	-0.021	-0.019	19.388	0.007	0.007	0.000	0.000	0.000	0.000
107	A	129	GLU	-1	-0.939	-0.950	23.841	0.040	0.040	0.000	0.000	0.000	0.000
108	A	130	PRO	0	-0.031	-0.014	23.805	0.008	0.008	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.025	0.010	21.984	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	SER	0	0.017	-0.001	24.036	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	133	GLY	0	0.005	0.005	24.027	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	134	ASN	0	-0.063	-0.037	25.079	0.001	0.001	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.926	-0.966	23.521	0.106	0.106	0.000	0.000	0.000	0.000
114	A	136	GLN	0	0.053	0.014	23.843	0.001	0.001	0.000	0.000	0.000	0.000
115	A	137	LYS	1	0.838	0.911	21.706	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.045	0.037	15.143	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	139	ILE	0	-0.008	0.009	18.091	0.020	0.020	0.000	0.000	0.000	0.000
118	A	140	ARG	1	0.859	0.911	11.170	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.017	0.017	16.026	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	142	MET	0	-0.030	-0.013	12.774	0.026	0.026	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.022	0.011	15.331	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	144	THR	0	0.026	0.019	15.408	0.050	0.050	0.000	0.000	0.000	0.000
123	A	145	GLN	0	0.034	-0.002	16.031	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	146	GLN	0	0.020	0.010	16.488	0.009	0.009	0.000	0.000	0.000	0.000
125	A	147	LEU	0	0.023	0.022	14.022	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.846	-0.935	16.671	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	149	GLN	0	-0.062	-0.029	19.050	0.005	0.005	0.000	0.000	0.000	0.000
128	A	150	VAL	0	-0.003	0.006	13.426	0.001	0.001	0.000	0.000	0.000	0.000
129	A	151	THR	0	-0.047	-0.048	13.938	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	152	ASP	-1	-0.844	-0.915	16.414	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.074	-0.009	14.431	0.008	0.008	0.000	0.000	0.000	0.000
132	A	154	PRO	0	0.015	0.000	17.571	0.013	0.013	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.086	0.033	16.427	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.023	-0.029	16.349	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	157	GLN	0	-0.062	-0.044	17.476	0.027	0.027	0.000	0.000	0.000	0.000
136	A	158	LEU	0	-0.003	0.029	11.993	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	159	PRO	0	0.005	-0.002	9.498	0.059	0.059	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.028	-0.025	10.935	0.054	0.054	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.008	0.004	7.286	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	162	GLY	0	-0.024	-0.004	4.036	0.207	0.315	-0.001	-0.009	-0.098	0.000
141	A	163	ASN	0	-0.061	-0.042	5.024	0.225	0.225	0.000	0.000	0.000	0.000
142	A	164	ASN	0	0.032	0.022	3.491	-1.998	-1.298	0.024	-0.228	-0.496	-0.001
143	A	165	VAL	0	-0.011	-0.002	6.371	0.335	0.335	0.000	0.000	0.000	0.000
144	A	166	PRO	0	-0.013	-0.014	9.766	0.014	0.014	0.000	0.000	0.000	0.000
145	A	167	VAL	0	-0.028	0.013	10.676	0.057	0.057	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.891	0.941	13.169	0.119	0.119	0.000	0.000	0.000	0.000
147	A	169	TYR	0	-0.068	-0.029	15.449	0.015	0.015	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.878	0.915	9.009	0.140	0.140	0.000	0.000	0.000	0.000
149	A	171	LEU	0	-0.027	-0.019	13.442	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	172	THR	0	0.022	0.037	11.523	0.054	0.054	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.809	-0.918	14.211	0.045	0.045	0.000	0.000	0.000	0.000
152	A	174	LEU	0	-0.002	-0.003	16.418	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	175	MET	0	0.018	0.037	19.169	0.018	0.018	0.000	0.000	0.000	0.000
154	A	176	GLN	0	-0.026	-0.011	20.772	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	177	ASN	0	-0.004	-0.013	24.396	0.004	0.004	0.000	0.000	0.000	0.000
156	A	178	GLY	0	0.026	0.008	24.790	0.004	0.004	0.000	0.000	0.000	0.000
157	A	179	THR	0	-0.046	-0.014	24.901	0.009	0.009	0.000	0.000	0.000	0.000
158	A	180	GLN	0	0.018	-0.017	17.098	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	181	TYR	0	-0.005	-0.005	20.986	0.008	0.008	0.000	0.000	0.000	0.000
160	A	182	MET	0	0.009	0.008	15.547	0.014	0.014	0.000	0.000	0.000	0.000
161	A	183	ALA	0	0.002	-0.008	18.334	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.037	-0.010	17.880	0.014	0.014	0.000	0.000	0.000	0.000
163	A	185	ILE	0	0.014	-0.002	13.192	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	186	GLY	0	0.072	-0.015	17.096	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	187	GLY	0	0.004	0.014	18.125	0.003	0.003	0.000	0.000	0.000	0.000
166	A	188	ILE	0	-0.018	0.013	15.466	0.011	0.011	0.000	0.000	0.000	0.000
167	A	189	PRO	0	-0.068	-0.063	15.399	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	190	MET	0	0.019	0.066	11.715	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	191	THR	0	-0.021	-0.026	6.675	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	192	VAL	0	0.045	0.030	6.381	0.027	0.027	0.000	0.000	0.000	0.000
171	A	193	PRO	0	0.002	0.005	2.188	-1.826	-0.958	1.905	-1.010	-1.764	-0.003
172	A	194	VAL	0	-0.007	0.006	4.254	0.999	1.106	-0.001	-0.040	-0.067	0.000
173	A	195	VAL	0	-0.018	-0.011	4.191	-0.810	-0.678	-0.001	-0.006	-0.124	0.000
174	A	196	ASP	-1	-0.906	-0.987	6.405	0.017	0.017	0.000	0.000	0.000	0.000
175	A	197	ALA	0	-0.023	0.013	9.713	0.119	0.119	0.000	0.000	0.000	0.000
176	A	198	VAL	0	0.057	0.031	12.814	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	199	PRO	0	-0.049	-0.025	15.261	0.012	0.012	0.000	0.000	0.000	0.000
178	A	200	VAL	0	0.045	0.031	18.255	0.014	0.014	0.000	0.000	0.000	0.000
179	A	201	PRO	0	0.005	-0.010	20.428	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.798	-0.867	23.693	0.110	0.110	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.932	0.929	21.619	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	204	SER	0	-0.089	-0.042	28.075	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	205	ARG	1	0.872	0.938	30.533	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	206	PRO	0	0.069	0.017	29.608	0.002	0.002	0.000	0.000	0.000	0.000
185	A	207	GLY	0	-0.019	0.006	28.750	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.067	-0.019	27.788	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.015	-0.007	22.750	0.015	0.015	0.000	0.000	0.000	0.000
188	A	210	ILE	0	-0.024	-0.020	23.401	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.931	0.957	23.930	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.928	-0.966	23.179	0.077	0.077	0.000	0.000	0.000	0.000
191	A	213	VAL	0	0.004	0.007	21.015	0.005	0.005	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.020	0.002	16.386	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	215	SER	0	0.019	0.009	14.119	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	216	ALA	0	0.022	0.006	10.411	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	217	PRO	0	0.011	0.009	6.517	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	218	VAL	0	-0.007	-0.006	6.475	0.463	0.463	0.000	0.000	0.000	0.000
197	A	219	SER	0	-0.020	0.013	6.069	0.284	0.284	0.000	0.000	0.000	0.000
198	A	220	PRO	0	0.065	0.036	4.679	-0.162	-0.117	-0.001	-0.002	-0.041	0.000
199	A	221	ASN	0	-0.040	-0.039	6.649	-0.247	-0.247	0.000	0.000	0.000	0.000
200	A	222	LEU	0	-0.033	-0.005	9.190	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	223	PRO	0	-0.014	-0.021	10.660	0.101	0.101	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.892	-0.952	10.800	0.744	0.744	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.035	0.000	12.026	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	226	VAL	0	0.015	0.005	14.016	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	227	LEU	0	-0.017	-0.017	13.819	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	228	SER	0	0.007	-0.006	18.100	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	229	VAL	0	0.025	-0.007	19.006	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	230	GLY	0	0.015	0.029	22.064	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	231	GLN	0	-0.046	-0.039	25.627	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	232	MET	0	0.041	0.045	21.328	0.000	0.000	0.000	0.000	0.000	0.000
211	A	233	ASN	0	0.006	-0.029	26.075	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	234	THR	0	-0.021	0.013	29.377	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	235	PRO	0	-0.020	-0.035	31.669	0.000	0.000	0.000	0.000	0.000	0.000
214	A	236	VAL	0	0.083	0.072	29.965	0.003	0.003	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.868	0.917	33.195	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	238	SER	0	0.024	0.007	32.080	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	239	ASN	0	0.017	-0.013	33.009	0.004	0.004	0.000	0.000	0.000	0.000
218	A	240	PRO	0	0.015	0.007	32.277	0.004	0.004	0.000	0.000	0.000	0.000
219	A	241	GLU	-1	-0.848	-0.901	31.105	0.037	0.037	0.000	0.000	0.000	0.000
220	A	242	ILE	0	-0.068	-0.020	26.159	0.004	0.004	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.007	0.009	27.942	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	244	GLU	-1	-0.851	-0.941	23.531	0.115	0.115	0.000	0.000	0.000	0.000
223	A	245	ASP	-1	-0.927	-0.955	26.775	0.062	0.062	0.000	0.000	0.000	0.000
224	A	246	GLY	0	-0.010	-0.014	25.535	0.010	0.010	0.000	0.000	0.000	0.000
225	A	247	VAL	0	-0.062	-0.035	22.281	0.003	0.003	0.000	0.000	0.000	0.000
226	A	248	ILE	0	0.015	0.027	25.114	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	249	SER	0	0.032	-0.003	26.614	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.906	-0.956	27.072	0.012	0.012	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.045	-0.022	27.204	0.000	0.000	0.000	0.000	0.000	0.000
230	A	252	GLY	0	-0.012	-0.014	27.213	0.000	0.000	0.000	0.000	0.000	0.000
231	A	253	ASN	0	-0.018	-0.031	27.076	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	254	TYR	0	0.015	-0.005	24.731	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	255	VAL	0	0.007	0.027	23.648	0.000	0.000	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.809	-0.904	22.201	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	257	ALA	0	-0.016	0.002	17.875	0.012	0.012	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.057	0.022	17.988	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	259	TYR	0	0.003	-0.011	17.573	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	260	THR	0	0.002	0.010	15.005	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	261	MET	0	0.000	0.023	9.271	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.000	-0.004	11.375	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.012	-0.009	8.823	0.026	0.026	0.000	0.000	0.000	0.000
242	A	264	ASN	0	-0.097	-0.039	7.659	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	265	ASN	0	0.059	0.041	9.098	0.138	0.138	0.000	0.000	0.000	0.000
244	A	266	HIS	0	-0.026	-0.032	2.468	-1.830	-4.071	6.750	-1.850	-2.658	0.002
245	A	267	ASP	-1	-0.732	-0.802	6.957	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	268	VAL	0	-0.018	0.010	4.969	0.240	0.240	0.000	0.000	0.000	0.000
247	A	269	ILE	0	-0.010	-0.020	7.375	-0.147	-0.147	0.000	0.000	0.000	0.000
248	A	270	VAL	0	-0.023	-0.011	8.657	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	271	ARG	1	0.974	0.996	10.431	0.175	0.175	0.000	0.000	0.000	0.000
250	A	272	PHE	0	0.004	0.000	12.282	0.048	0.048	0.000	0.000	0.000	0.000
251	A	273	PRO	0	-0.009	-0.019	15.359	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.940	-0.955	17.205	0.028	0.028	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.039	0.023	19.477	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	276	SER	0	-0.071	-0.043	18.945	0.005	0.005	0.000	0.000	0.000	0.000
255	A	277	GLY	0	-0.013	-0.005	21.544	0.004	0.004	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.056	-0.019	18.548	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.021	0.004	18.152	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	280	PRO	0	-0.049	-0.039	13.741	0.019	0.019	0.000	0.000	0.000	0.000
259	A	281	LEU	0	0.003	0.014	13.952	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	282	TYR	0	-0.017	-0.008	10.291	0.024	0.024	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.041	-0.033	10.805	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	284	SER	0	0.005	-0.010	10.759	0.170	0.170	0.000	0.000	0.000	0.000
263	A	285	ALA	0	0.011	-0.005	10.034	-0.091	-0.091	0.000	0.000	0.000	0.000
264	A	286	VAL	0	0.005	-0.003	10.789	0.046	0.046	0.000	0.000	0.000	0.000
265	A	287	GLU	-1	-0.819	-0.913	13.313	0.149	0.149	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.015	0.006	14.919	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	289	LEU	0	-0.047	-0.016	15.991	0.000	0.000	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.851	-0.928	19.581	0.055	0.055	0.000	0.000	0.000	0.000
269	A	291	SER	0	0.048	-0.023	23.043	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.028	0.003	25.312	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	293	SER	0	-0.001	0.001	19.138	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.003	0.011	21.113	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	295	SER	0	0.054	0.012	22.678	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	296	GLN	0	-0.032	-0.009	20.621	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	297	ARG	1	0.799	0.901	14.740	0.011	0.011	0.000	0.000	0.000	0.000
276	A	298	GLN	0	0.032	0.018	20.257	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	299	GLU	-1	-0.872	-0.937	23.199	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	300	ALA	0	-0.039	-0.009	19.009	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.866	-0.940	18.661	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	302	ASN	0	-0.030	-0.017	21.291	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	303	ASN	0	0.009	-0.004	23.201	0.001	0.001	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.007	0.011	19.694	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	305	LYS	1	0.909	0.967	21.607	0.070	0.070	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.907	-0.964	23.880	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.889	-0.944	23.744	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	308	PHE	0	-0.084	-0.035	20.952	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.898	0.949	23.701	0.083	0.083	0.000	0.000	0.000	0.000
288	A	310	VAL	0	0.042	0.025	27.114	0.003	0.003	0.000	0.000	0.000	0.000
289	A	311	LYS	1	0.928	0.971	20.222	0.177	0.177	0.000	0.000	0.000	0.000
290	A	312	LYS	1	0.957	0.983	25.137	0.106	0.106	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.975	-0.997	26.876	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	314	GLN	0	0.006	0.013	28.170	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	315	GLU	-1	-0.887	-0.955	24.972	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	316	ASN	0	-0.056	-0.017	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	317	ASP	-1	-0.900	-0.972	30.797	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.899	-0.956	31.672	-0.078	-0.078	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.971	0.978	28.971	0.110	0.110	0.000	0.000	0.000	0.000
298	A	320	THR	0	-0.082	-0.032	32.968	0.005	0.005	0.000	0.000	0.000	0.000
299	A	321	VAL	0	-0.013	-0.004	36.084	0.004	0.004	0.000	0.000	0.000	0.000
300	A	322	LEU	0	-0.004	0.033	33.541	0.004	0.004	0.000	0.000	0.000	0.000
301	A	323	THR	0	-0.006	0.001	35.183	0.002	0.002	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.966	0.985	37.815	0.051	0.051	0.000	0.000	0.000	0.000
303	A	325	THR	0	-0.011	-0.035	40.468	0.004	0.004	0.000	0.000	0.000	0.000
304	A	326	SER	0	0.021	0.017	39.080	0.004	0.004	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.914	-0.957	41.310	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	328	VAL	0	-0.045	-0.025	43.540	0.003	0.003	0.000	0.000	0.000	0.000
307	A	329	ILE	0	0.010	-0.007	44.125	0.003	0.003	0.000	0.000	0.000	0.000
308	A	330	ILE	0	0.011	-0.001	42.527	0.002	0.002	0.000	0.000	0.000	0.000
309	A	331	SER	0	-0.033	0.006	46.549	0.002	0.002	0.000	0.000	0.000	0.000
310	A	332	VAL	0	0.001	-0.002	49.414	0.002	0.002	0.000	0.000	0.000	0.000
311	A	333	GLY	0	0.042	0.021	49.501	0.002	0.002	0.000	0.000	0.000	0.000
312	A	334	ASP	-1	-0.932	-0.967	49.978	-0.040	-0.040	0.000	0.000	0.000	0.000
313	A	335	LYS	1	0.832	0.916	52.178	0.032	0.032	0.000	0.000	0.000	0.000
314	A	336	VAL	0	-0.041	-0.015	54.157	0.001	0.001	0.000	0.000	0.000	0.000
315	A	337	GLY	0	0.101	0.045	54.217	0.001	0.001	0.000	0.000	0.000	0.000
316	A	338	GLU	-1	-1.040	-1.004	55.059	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	339	TYR	0	-0.088	-0.047	57.984	0.001	0.001	0.000	0.000	0.000	0.000
318	A	340	LEU	0	-0.022	-0.019	56.325	0.001	0.001	0.000	0.000	0.000	0.000
319	A	341	GLY	0	-0.010	0.005	57.133	0.000	0.000	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.838	-0.948	53.328	-0.035	-0.035	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.866	0.922	51.830	0.030	0.030	0.000	0.000	0.000	0.000
322	A	344	TYR	0	-0.023	-0.004	51.259	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	345	LYS	1	0.897	0.937	50.125	0.034	0.034	0.000	0.000	0.000	0.000
324	A	346	ALA	0	-0.045	-0.023	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	347	LEU	0	0.047	0.049	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	348	SER	0	0.022	0.002	45.674	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	349	ARG	1	0.876	0.964	43.187	0.044	0.044	0.000	0.000	0.000	0.000
328	A	350	GLU	-1	-0.805	-0.894	41.439	-0.056	-0.056	0.000	0.000	0.000	0.000
329	A	351	ILE	0	-0.051	-0.016	41.131	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	352	ALA	0	0.009	-0.004	41.100	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	353	GLU	-1	-0.956	-0.981	37.919	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	354	ASN	0	-0.058	-0.045	36.729	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	355	ILE	0	-0.005	0.002	36.712	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	356	ASN	0	-0.015	-0.020	34.446	0.000	0.000	0.000	0.000	0.000	0.000
335	A	357	ASN	0	0.000	-0.011	32.165	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	358	PHE	0	-0.066	-0.038	31.937	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	359	GLN	0	0.026	0.026	28.942	0.002	0.002	0.000	0.000	0.000	0.000
338	A	360	GLY	0	0.006	0.018	28.950	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.861	0.933	29.871	0.082	0.082	0.000	0.000	0.000	0.000
340	A	362	THR	0	0.004	-0.007	32.795	0.001	0.001	0.000	0.000	0.000	0.000
341	A	363	ILE	0	-0.041	-0.015	35.673	0.000	0.000	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.852	0.916	39.402	0.039	0.039	0.000	0.000	0.000	0.000
343	A	365	SER	0	0.031	0.036	41.538	0.001	0.001	0.000	0.000	0.000	0.000
344	A	366	TYR	0	0.117	0.043	43.239	0.000	0.000	0.000	0.000	0.000	0.000
345	A	367	ASP	-1	-0.959	-0.978	46.870	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	368	ASP	-1	-0.909	-0.961	43.803	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	369	ALA	0	-0.022	0.004	46.180	0.000	0.000	0.000	0.000	0.000	0.000
348	A	370	MET	0	0.016	-0.009	47.682	0.001	0.001	0.000	0.000	0.000	0.000
349	A	371	SER	0	-0.071	-0.032	49.255	0.001	0.001	0.000	0.000	0.000	0.000
350	A	372	SER	0	-0.002	-0.012	48.730	0.000	0.000	0.000	0.000	0.000	0.000
351	A	373	ILE	0	0.008	-0.002	50.830	0.001	0.001	0.000	0.000	0.000	0.000
352	A	374	ASN	0	-0.016	-0.018	53.009	0.001	0.001	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.857	0.942	50.451	0.032	0.032	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.012	0.003	53.367	0.001	0.001	0.000	0.000	0.000	0.000
355	A	377	MET	0	-0.029	-0.024	55.916	0.000	0.000	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.006	0.025	58.478	0.001	0.001	0.000	0.000	0.000	0.000
357	A	379	ASN	0	-0.011	-0.002	58.505	0.002	0.002	0.000	0.000	0.000	0.000
358	A	380	PRO	0	-0.011	-0.013	60.941	0.000	0.000	0.000	0.000	0.000	0.000
359	A	381	SER	0	-0.072	-0.046	62.741	0.000	0.000	0.000	0.000	0.000	0.000
360	A	382	LEU	0	0.028	0.025	58.382	0.000	0.000	0.000	0.000	0.000	0.000
361	A	383	LYS	1	0.889	0.947	62.296	0.020	0.020	0.000	0.000	0.000	0.000
362	A	384	ILE	0	0.062	0.049	63.443	0.000	0.000	0.000	0.000	0.000	0.000
363	A	385	ASN	0	0.003	-0.013	66.403	0.000	0.000	0.000	0.000	0.000	0.000
364	A	386	ALA	0	-0.013	-0.040	69.180	0.000	0.000	0.000	0.000	0.000	0.000
365	A	387	THR	0	0.010	0.023	70.660	0.000	0.000	0.000	0.000	0.000	0.000
366	A	388	ASP	-1	-0.850	-0.925	66.180	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	389	LYS	1	0.890	0.946	65.193	0.019	0.019	0.000	0.000	0.000	0.000
368	A	390	GLU	-1	-0.909	-0.957	65.554	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	391	ALA	0	-0.003	0.004	66.133	0.000	0.000	0.000	0.000	0.000	0.000
370	A	392	ILE	0	0.000	-0.011	60.339	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	393	VAL	0	0.008	0.015	61.840	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	394	ASN	0	-0.009	-0.027	63.069	0.000	0.000	0.000	0.000	0.000	0.000
373	A	395	ALA	0	-0.031	0.011	61.202	0.000	0.000	0.000	0.000	0.000	0.000
374	A	396	TRP	0	0.051	0.022	53.599	0.000	0.000	0.000	0.000	0.000	0.000
375	A	397	LYS	1	0.866	0.932	59.986	0.020	0.020	0.000	0.000	0.000	0.000
376	A	398	ALA	0	-0.003	0.009	62.364	0.000	0.000	0.000	0.000	0.000	0.000
377	A	399	PHE	0	-0.009	0.018	52.436	0.000	0.000	0.000	0.000	0.000	0.000
378	A	400	ASN	0	0.045	0.029	56.338	0.000	0.000	0.000	0.000	0.000	0.000
379	A	401	ALA	0	0.027	0.001	53.904	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	402	GLU	-1	-0.909	-0.969	52.630	-0.029	-0.029	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.971	-0.984	52.291	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	404	MET	0	-0.026	-0.015	49.379	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	405	GLY	0	-0.003	-0.001	48.328	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.003	0.000	47.208	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	407	LYS	1	0.810	0.920	46.416	0.036	0.036	0.000	0.000	0.000	0.000
386	A	408	PHE	0	0.070	0.009	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.050	0.006	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.018	-0.013	45.742	0.000	0.000	0.000	0.000	0.000	0.000
389	A	411	LEU	0	-0.033	-0.025	44.465	0.001	0.001	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.051	0.016	41.940	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	413	LYS	1	0.862	0.926	37.356	0.060	0.060	0.000	0.000	0.000	0.000
392	A	414	THR	0	0.047	0.034	38.907	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	415	PHE	0	0.071	0.050	39.130	0.002	0.002	0.000	0.000	0.000	0.000
394	A	416	LYS	1	0.970	0.996	36.622	0.057	0.057	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.048	0.014	40.620	0.001	0.001	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.003	0.008	43.804	0.000	0.000	0.000	0.000	0.000	0.000
397	A	419	ASP	-1	-0.852	-0.927	45.392	-0.033	-0.033	0.000	0.000	0.000	0.000
398	A	420	TYR	0	-0.039	-0.037	40.431	0.000	0.000	0.000	0.000	0.000	0.000
399	A	421	ALA	0	0.046	0.019	47.167	0.000	0.000	0.000	0.000	0.000	0.000
400	A	422	ILE	0	0.005	0.012	50.072	0.001	0.001	0.000	0.000	0.000	0.000
401	A	423	LYS	1	0.935	0.978	44.577	0.039	0.039	0.000	0.000	0.000	0.000
402	A	424	ALA	0	0.049	0.025	49.525	0.000	0.000	0.000	0.000	0.000	0.000
403	A	425	ASN	0	0.002	-0.027	50.894	0.001	0.001	0.000	0.000	0.000	0.000
404	A	426	ASN	0	-0.013	0.013	51.359	0.002	0.002	0.000	0.000	0.000	0.000
405	A	427	ILE	0	-0.009	-0.005	48.857	0.001	0.001	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.838	0.923	52.767	0.026	0.026	0.000	0.000	0.000	0.000
407	A	429	GLU	-1	-0.916	-0.974	55.999	-0.023	-0.023	0.000	0.000	0.000	0.000
408	A	430	LYS	1	0.899	0.952	53.531	0.028	0.028	0.000	0.000	0.000	0.000
409	A	431	SER	0	-0.018	0.003	54.551	0.000	0.000	0.000	0.000	0.000	0.000
410	A	432	ILE	0	-0.092	-0.037	56.844	0.001	0.001	0.000	0.000	0.000	0.000
411	A	433	GLU	-1	-0.914	-0.958	59.573	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.030	0.025	58.912	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	435	TYR	0	-0.031	-0.030	57.332	0.000	0.000	0.000	0.000	0.000	0.000
414	A	436	GLN	0	-0.059	-0.051	61.913	0.001	0.001	0.000	0.000	0.000	0.000
415	A	437	THR	0	-0.035	-0.015	62.358	0.000	0.000	0.000	0.000	0.000	0.000
416	A	438	GLY	0	-0.001	0.012	61.349	0.000	0.000	0.000	0.000	0.000	0.000
417	A	439	ASN	0	-0.036	-0.015	58.326	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	440	TRP	0	0.106	0.032	54.453	0.000	0.000	0.000	0.000	0.000	0.000
419	A	441	GLY	0	0.026	0.034	53.921	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	442	PRO	0	0.003	-0.024	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	443	LEU	0	0.004	0.017	51.036	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	444	MET	0	-0.024	-0.016	48.681	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	445	LEU	0	0.035	0.015	48.325	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.848	-0.921	48.634	-0.031	-0.031	0.000	0.000	0.000	0.000
425	A	447	VAL	0	-0.002	0.000	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	448	GLU	-1	-0.810	-0.929	43.311	-0.041	-0.041	0.000	0.000	0.000	0.000
427	A	449	SER	0	-0.072	-0.042	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	450	TRP	0	-0.065	-0.041	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.020	0.028	38.406	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	452	ILE	0	0.009	0.011	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	453	SER	0	-0.097	-0.058	40.961	0.001	0.001	0.000	0.000	0.000	0.000
432	A	454	GLY	0	-0.002	-0.003	38.166	0.000	0.000	0.000	0.000	0.000	0.000
433	A	455	MET	0	-0.113	-0.016	37.298	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	456	ALA	0	0.096	0.038	34.114	0.000	0.000	0.000	0.000	0.000	0.000
435	A	457	SER	0	0.015	0.008	35.685	0.003	0.003	0.000	0.000	0.000	0.000
436	A	458	ALA	0	0.042	0.037	34.336	0.003	0.003	0.000	0.000	0.000	0.000
437	A	459	VAL	0	0.020	0.005	35.611	0.002	0.002	0.000	0.000	0.000	0.000
438	A	460	ALA	0	0.019	-0.013	38.125	0.003	0.003	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.037	0.017	38.663	0.003	0.003	0.000	0.000	0.000	0.000
440	A	462	SER	0	-0.006	0.014	39.040	0.002	0.002	0.000	0.000	0.000	0.000
441	A	463	LEU	0	-0.009	0.015	41.538	0.002	0.002	0.000	0.000	0.000	0.000
442	A	464	PHE	0	0.016	0.017	44.303	0.002	0.002	0.000	0.000	0.000	0.000
443	A	465	SER	0	0.041	0.002	43.737	0.002	0.002	0.000	0.000	0.000	0.000
444	A	466	LEU	0	-0.034	-0.019	43.018	0.002	0.002	0.000	0.000	0.000	0.000
445	A	467	THR	0	-0.047	-0.008	46.469	0.002	0.002	0.000	0.000	0.000	0.000
446	A	468	LEU	0	-0.011	-0.007	49.228	0.002	0.002	0.000	0.000	0.000	0.000
447	A	469	GLY	0	0.023	0.008	49.291	0.001	0.001	0.000	0.000	0.000	0.000
448	A	470	SER	0	-0.093	-0.096	49.083	0.001	0.001	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.035	0.039	50.996	0.001	0.001	0.000	0.000	0.000	0.000
450	A	472	LEU	0	0.045	0.020	53.521	0.001	0.001	0.000	0.000	0.000	0.000
451	A	473	ILE	0	-0.100	-0.055	50.817	0.001	0.001	0.000	0.000	0.000	0.000
452	A	474	ALA	0	-0.011	-0.005	54.779	0.000	0.000	0.000	0.000	0.000	0.000
453	A	475	PHE	0	-0.009	0.003	56.902	0.001	0.001	0.000	0.000	0.000	0.000
454	A	476	GLY	0	0.012	0.015	59.668	0.000	0.000	0.000	0.000	0.000	0.000
455	A	477	LEU	0	-0.044	-0.034	60.070	0.001	0.001	0.000	0.000	0.000	0.000
456	A	478	SER	0	0.009	0.003	63.472	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	479	ALA	0	0.077	0.019	62.848	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	480	THR	0	0.009	0.013	62.702	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	481	VAL	0	0.028	0.023	62.110	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	482	VAL	0	-0.009	-0.015	57.950	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	483	GLY	0	0.067	0.038	58.147	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	484	PHE	0	0.008	0.004	58.232	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	485	VAL	0	0.004	-0.007	55.862	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	486	GLY	0	0.058	0.024	54.461	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	487	VAL	0	0.010	0.021	53.495	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	488	VAL	0	-0.025	-0.010	53.676	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	489	ILE	0	0.011	-0.006	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	490	ALA	0	-0.021	0.014	49.393	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	491	GLY	0	0.030	-0.008	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	492	ALA	0	-0.030	-0.012	49.701	0.000	0.000	0.000	0.000	0.000	0.000
471	A	493	ILE	0	-0.008	-0.027	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	494	GLY	0	0.013	0.008	44.762	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	495	ALA	0	0.048	0.036	44.762	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	496	PHE	0	-0.028	-0.006	42.634	0.000	0.000	0.000	0.000	0.000	0.000
475	A	497	ILE	0	-0.062	-0.027	39.318	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	498	ASP	-1	-0.822	-0.941	40.719	-0.048	-0.048	0.000	0.000	0.000	0.000
477	A	499	ASP	-1	-0.861	-0.905	43.033	-0.032	-0.032	0.000	0.000	0.000	0.000
478	A	500	LYS	1	0.939	0.969	42.674	0.044	0.044	0.000	0.000	0.000	0.000
479	A	501	PHE	0	0.043	0.016	41.400	0.002	0.002	0.000	0.000	0.000	0.000
480	A	502	VAL	0	-0.022	-0.010	47.150	0.001	0.001	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.886	-0.935	49.421	-0.030	-0.030	0.000	0.000	0.000	0.000
482	A	504	GLU	-1	-1.003	-1.026	46.851	-0.038	-0.038	0.000	0.000	0.000	0.000
483	A	505	LEU	0	-0.002	-0.003	50.810	0.001	0.001	0.000	0.000	0.000	0.000
484	A	506	ASN	0	0.016	-0.003	53.516	0.001	0.001	0.000	0.000	0.000	0.000
485	A	507	HIS	0	0.006	0.017	53.407	0.001	0.001	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.912	0.954	49.876	0.037	0.037	0.000	0.000	0.000	0.000
487	A	509	ILE	0	-0.097	-0.031	52.303	0.000	0.000	0.000	0.000	0.000	0.000
488	A	510	ILE	0	-0.007	0.016	56.718	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)