FMO DATABASE

FMODB ID: Q124Y

Calculation Name: 3U0R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BZZ5

Base Structure: X-ray

Registration Date: 2023-06-20

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7067800.545856
FMO2-HF: Nuclear repulsion	6898010.139387
FMO2-HF: Total energy	-169790.406469
FMO2-MP2: Total energy	-170291.338345

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-13.349	-4.591	1.664	-4.077	-6.347	-0.001

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.020

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	4	VAL	0	0.001	-0.014	3.776	-2.485	0.907	-0.044	-1.823	-1.525	0.009
4	A	5	GLU	-1	-0.965	-0.968	6.903	0.505	0.505	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.922	-0.963	4.123	-0.109	0.200	0.000	-0.073	-0.236	0.000
6	A	7	LEU	0	0.016	0.015	3.344	-1.569	-0.817	0.032	-0.244	-0.540	0.002
7	A	8	TYR	0	-0.010	-0.009	6.839	-0.552	-0.552	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.980	0.994	8.128	-0.725	-0.725	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.011	-0.034	7.093	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.025	0.019	9.971	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.008	-0.004	12.012	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.004	0.014	11.367	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.047	-0.023	11.783	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.042	-0.022	15.111	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.915	-0.967	17.611	0.198	0.198	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.043	-0.012	18.225	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.017	-0.003	19.967	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.933	-0.984	21.758	0.048	0.048	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.071	-0.040	21.944	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.003	0.022	16.753	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.036	0.010	17.479	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.133	-0.054	18.803	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.009	-0.004	14.291	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.936	0.964	13.516	0.195	0.195	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.908	-0.945	11.321	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.041	0.012	9.261	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.047	-0.042	8.482	0.063	0.063	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.008	-0.007	7.190	0.178	0.178	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.003	0.006	3.614	-0.444	-0.235	0.002	-0.033	-0.178	0.000
30	A	31	ILE	0	-0.041	-0.032	4.212	-0.050	0.171	0.000	-0.027	-0.194	0.000
31	A	32	LEU	0	-0.017	-0.006	6.260	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.867	-0.932	2.371	-2.964	-2.537	0.725	-0.420	-0.732	-0.001
33	A	34	GLY	0	-0.034	-0.015	2.466	-3.323	-1.598	0.733	-1.102	-1.355	-0.009
34	A	35	VAL	0	-0.030	-0.019	3.494	-0.100	0.046	-0.001	0.043	-0.188	-0.001
35	A	36	LYS	1	0.897	0.943	4.061	1.300	1.494	-0.001	-0.020	-0.174	0.000
36	A	37	GLY	0	-0.034	0.004	2.994	-0.192	0.336	0.176	-0.251	-0.454	0.000
37	A	38	GLY	0	0.055	0.029	3.537	-0.087	0.035	0.016	0.004	-0.142	-0.001
38	A	39	THR	0	0.025	-0.005	6.359	0.075	0.075	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.922	0.946	8.598	-0.520	-0.520	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.862	-0.931	3.491	0.111	0.844	0.026	-0.131	-0.629	0.000
41	A	42	LYS	1	0.918	0.967	5.626	0.169	0.169	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.894	0.937	7.227	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.028	0.001	7.262	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.063	0.046	6.064	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.023	0.005	8.070	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.074	-0.045	11.290	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.031	-0.046	9.030	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.042	0.029	8.572	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.006	0.030	12.070	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.856	0.949	15.034	-0.222	-0.222	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.005	-0.022	13.245	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.037	0.050	15.992	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.907	0.947	16.823	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.026	-0.016	17.819	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.008	0.008	15.479	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.052	0.044	17.763	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.852	-0.953	17.205	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.032	-0.036	12.292	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.019	0.021	15.105	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.859	-0.937	16.805	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.041	-0.035	11.923	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.023	0.006	12.494	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.011	-0.002	13.570	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.032	0.010	14.402	0.037	0.037	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.043	0.044	9.653	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.004	-0.011	11.535	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.038	-0.047	13.547	0.033	0.033	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.849	-0.904	11.759	-0.373	-0.373	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.081	-0.039	8.737	0.046	0.046	0.000	0.000	0.000	0.000
70	A	71	CYS	0	-0.108	-0.063	12.823	0.050	0.050	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.932	-0.960	15.802	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.788	-0.863	11.866	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.839	-0.906	13.283	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.916	-0.973	14.254	0.118	0.118	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.064	0.029	16.052	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.120	-0.058	16.431	0.019	0.019	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.047	-0.012	10.718	0.043	0.043	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.847	0.928	14.126	0.024	0.024	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.849	0.916	16.713	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.077	-0.036	13.787	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.040	0.017	13.803	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.056	0.010	15.447	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.848	0.938	19.027	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.840	-0.931	16.643	0.103	0.103	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.035	0.019	18.471	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.010	-0.011	20.209	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.088	-0.044	19.122	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.021	0.005	14.781	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.048	0.002	20.678	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.011	-0.020	23.156	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.012	-0.003	25.206	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.900	-0.955	26.717	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.014	-0.008	21.955	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.037	0.002	24.998	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.063	0.023	27.059	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.964	0.986	19.105	0.129	0.129	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.019	-0.017	22.008	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.008	-0.015	24.511	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.913	-0.947	26.749	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.004	0.000	21.164	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.032	-0.022	23.065	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.012	-0.020	25.583	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.019	0.008	25.995	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.019	0.011	21.361	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.068	-0.026	25.462	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.033	-0.018	27.074	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.017	0.021	24.304	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.833	-0.926	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.875	-0.921	24.250	0.044	0.044	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.005	-0.013	26.612	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.018	-0.017	24.598	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.796	-0.921	21.782	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.040	0.039	24.025	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.049	-0.023	27.480	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.054	-0.028	21.317	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.053	0.037	24.039	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.047	-0.042	25.754	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.026	-0.028	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.030	0.030	24.096	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.058	0.031	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.017	-0.015	28.968	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.079	-0.043	26.935	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.052	0.013	26.017	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.022	-0.010	28.901	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.888	0.932	31.980	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.093	-0.018	26.089	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.826	-0.911	31.568	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.040	0.026	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.872	0.911	35.763	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.040	0.037	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.016	-0.020	31.115	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.051	-0.028	32.566	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.028	0.020	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.021	0.018	31.411	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.016	-0.027	32.306	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.001	-0.027	34.056	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.003	0.012	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.040	0.018	29.364	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.079	-0.029	34.204	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.054	-0.026	37.542	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.057	-0.031	35.639	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.036	0.042	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.948	-0.979	30.582	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.835	-0.922	34.555	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.010	-0.003	32.448	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.015	0.006	30.210	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.874	0.928	32.946	0.021	0.021	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.953	-0.979	36.430	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.779	0.875	30.712	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.050	0.026	33.857	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.047	0.033	35.003	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.927	0.959	36.632	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.027	0.013	32.090	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.050	0.018	35.790	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.020	0.002	38.561	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.146	-0.088	37.573	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.935	0.963	33.900	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.075	0.065	37.451	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.902	0.957	39.508	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.145	-0.084	36.774	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.004	0.016	35.032	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.010	0.007	37.472	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.874	-0.952	40.652	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.999	-0.989	40.282	0.013	0.013	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.016	-0.010	36.727	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.047	-0.015	39.579	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.044	0.028	41.742	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.871	0.899	44.238	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.817	-0.897	43.982	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.006	0.007	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.762	-0.842	42.438	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.837	-0.903	45.180	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.011	0.008	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.035	0.011	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.022	0.017	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.047	-0.033	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.849	-0.930	40.573	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.000	-0.042	43.628	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.897	0.953	45.069	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.897	0.965	43.027	0.021	0.021	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.003	-0.006	42.002	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.066	-0.048	44.815	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.965	-0.965	48.119	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.999	-0.993	46.521	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.071	-0.019	45.391	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.071	0.025	45.560	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.067	0.024	48.177	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.925	-0.985	46.064	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.793	-0.877	42.596	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.046	0.033	45.600	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.038	-0.016	48.080	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.058	-0.036	41.971	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.064	0.009	41.743	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.007	0.022	46.263	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.846	0.939	43.455	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.019	-0.014	41.775	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.009	0.008	45.219	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.068	-0.030	47.926	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.010	-0.011	47.325	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.017	0.000	44.407	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.966	0.977	46.857	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.128	-0.108	49.131	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.023	-0.016	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.007	0.011	50.606	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.030	-0.010	54.620	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.012	-0.005	57.507	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.020	0.004	58.506	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.027	0.020	55.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.901	0.939	55.748	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.008	0.002	57.448	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.014	-0.019	54.624	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.014	0.020	51.555	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.012	-0.007	55.268	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.856	-0.940	58.378	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.045	0.044	51.394	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.021	-0.005	54.989	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.065	-0.039	56.440	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.967	-0.985	55.320	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.035	-0.010	51.508	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.015	-0.048	55.650	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.927	-0.952	58.551	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.067	-0.048	60.473	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.936	-0.977	63.838	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	GLN	0	0.011	0.039	62.290	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.099	-0.048	65.073	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.061	0.011	64.565	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.025	-0.019	65.321	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	PRO	0	-0.004	0.003	65.648	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.067	-0.037	66.060	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.863	-0.917	61.136	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.023	-0.034	59.568	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.861	-0.910	56.854	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.032	-0.021	58.282	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.073	-0.020	60.229	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.913	-0.961	55.908	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	ARG	1	1.001	1.013	55.328	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.051	0.039	57.211	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.018	-0.002	59.766	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.016	-0.018	51.464	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	CYS	0	0.016	0.029	55.654	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.014	-0.030	56.770	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.887	0.926	54.715	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.031	-0.004	52.559	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.041	0.025	55.526	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.021	-0.004	58.272	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.069	-0.038	55.831	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.008	0.007	54.740	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.001	0.025	58.735	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.025	-0.021	62.558	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.954	0.967	64.679	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.052	-0.037	65.205	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.022	0.027	60.980	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	HIS	0	0.034	0.020	64.355	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.022	-0.013	64.811	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	THR	0	0.003	-0.020	66.048	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.929	0.972	62.687	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.094	0.041	60.039	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.009	-0.005	65.941	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	THR	0	0.003	-0.007	69.273	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.006	0.017	65.768	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.041	0.003	63.974	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.109	-0.042	69.361	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.913	-0.984	72.748	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.041	0.024	69.231	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.027	0.039	67.077	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.026	-0.012	70.182	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.053	-0.029	73.307	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.005	-0.020	71.047	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.104	-0.016	70.318	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.043	-0.023	71.811	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.032	-0.029	67.647	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.054	-0.034	66.428	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.074	0.017	61.166	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.056	-0.014	61.599	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.071	-0.024	58.442	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.120	0.100	57.073	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.874	-0.995	56.743	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.051	-0.037	58.753	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.060	-0.019	60.377	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.815	-0.884	63.298	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.074	0.039	63.068	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.048	0.062	65.646	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.074	-0.028	67.764	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.899	-0.950	62.323	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.013	0.021	65.017	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.024	-0.022	66.466	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.930	0.953	65.133	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.057	0.030	61.161	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.009	0.018	65.193	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.009	-0.017	68.384	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.864	-0.945	63.211	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	MET	0	0.011	0.020	64.449	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.048	0.003	66.938	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.006	-0.011	68.895	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.060	-0.016	65.669	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	CYS	0	-0.008	0.016	68.686	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.045	0.016	70.724	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.949	-0.980	71.726	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.034	-0.002	72.926	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.829	-0.925	74.151	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.910	0.975	73.576	0.005	0.005	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.036	0.019	77.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.824	-0.914	78.446	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.056	-0.041	79.283	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.011	-0.015	74.501	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.033	0.025	77.677	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.846	0.912	79.633	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.985	0.980	77.145	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.016	0.007	74.838	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.045	-0.035	78.092	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.918	-0.972	81.292	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.925	0.988	75.355	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.021	-0.010	79.145	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.046	-0.038	80.272	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.926	-0.952	79.863	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.032	-0.012	75.459	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	MET	0	-0.097	-0.043	81.030	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.031	0.026	84.140	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.008	-0.008	86.847	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.029	-0.001	90.652	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	PRO	0	0.051	0.007	85.598	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	LYS	1	0.926	0.972	78.982	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	338	LEU	0	0.012	0.013	81.238	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	GLN	0	0.057	0.027	74.646	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	PHE	0	0.020	-0.005	76.613	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	SER	0	0.063	0.023	71.440	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	TYR	0	-0.004	-0.033	70.800	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	VAL	0	0.019	-0.003	74.226	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.774	-0.870	72.157	0.003	0.003	0.000	0.000	0.000	0.000
330	A	345	CYS	0	-0.037	0.006	70.728	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	LEU	0	0.030	0.026	72.929	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	-0.005	0.004	75.710	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	TYR	0	0.004	0.005	70.935	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	SER	0	0.052	0.008	72.964	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.014	-0.008	74.575	0.000	0.000	0.000	0.000	0.000	0.000
336	A	351	HIS	0	-0.072	-0.024	77.539	0.000	0.000	0.000	0.000	0.000	0.000
337	A	352	GLN	0	-0.017	-0.035	73.014	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	LEU	0	0.000	-0.001	73.594	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	GLY	0	0.031	0.009	77.140	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.899	0.965	75.363	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	356	LYS	1	0.847	0.931	74.245	0.001	0.001	0.000	0.000	0.000	0.000
342	A	357	LEU	0	0.004	0.009	80.311	0.000	0.000	0.000	0.000	0.000	0.000
343	A	358	PRO	0	0.021	0.008	83.460	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.872	-0.938	86.031	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	360	PHE	0	0.093	0.031	84.407	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	LEU	0	-0.072	-0.037	85.813	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	THR	0	-0.052	-0.039	89.090	0.000	0.000	0.000	0.000	0.000	0.000
348	A	363	ALA	0	0.012	0.028	90.117	0.000	0.000	0.000	0.000	0.000	0.000
349	A	364	LYS	1	0.917	0.920	88.555	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.092	-0.053	84.373	0.000	0.000	0.000	0.000	0.000	0.000
351	A	366	ASN	0	0.093	0.071	88.679	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ALA	0	-0.042	-0.028	90.486	0.000	0.000	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.862	-0.898	93.178	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	369	LYS	1	0.919	0.951	88.249	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	LEU	0	-0.024	0.037	91.074	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	LYS	1	0.928	0.949	92.130	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	ASP	-1	-0.825	-0.931	91.625	0.000	0.000	0.000	0.000	0.000	0.000
358	A	373	PHE	0	0.052	0.037	84.687	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.935	0.962	89.644	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.020	0.006	91.778	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.900	0.956	87.123	0.000	0.000	0.000	0.000	0.000	0.000
362	A	377	LEU	0	0.007	0.015	85.733	0.000	0.000	0.000	0.000	0.000	0.000
363	A	378	GLN	0	-0.055	-0.023	88.188	0.000	0.000	0.000	0.000	0.000	0.000
364	A	379	TYR	0	-0.031	-0.020	87.996	0.000	0.000	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.057	0.024	80.383	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ALA	0	0.002	-0.015	85.810	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.936	0.974	87.074	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	383	GLY	0	0.032	0.010	85.760	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	LEU	0	-0.026	-0.008	80.980	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	GLN	0	-0.007	0.007	83.783	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	VAL	0	-0.026	-0.008	85.747	0.000	0.000	0.000	0.000	0.000	0.000
372	A	387	TYR	0	0.037	0.017	76.038	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	ILE	0	0.039	0.008	80.597	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ARG	1	0.939	0.976	81.989	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	390	GLN	0	-0.010	-0.014	81.936	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	LEU	0	-0.019	0.001	76.324	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	ARG	1	0.966	0.970	78.807	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	393	LEU	0	-0.014	-0.005	80.736	0.000	0.000	0.000	0.000	0.000	0.000
379	A	394	ALA	0	-0.028	-0.006	78.086	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	LEU	0	-0.006	-0.013	74.099	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLN	0	-0.005	0.009	77.120	0.000	0.000	0.000	0.000	0.000	0.000
382	A	397	GLY	0	-0.008	-0.004	79.476	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	LYS	1	0.890	0.964	74.125	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	399	THR	0	0.102	0.050	71.324	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.016	-0.011	70.322	0.000	0.000	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.907	-0.964	64.499	0.012	0.012	0.000	0.000	0.000	0.000
387	A	402	ALA	0	0.040	0.017	67.603	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	LEU	0	-0.018	0.014	67.647	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.931	0.971	64.114	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	405	THR	0	0.021	0.024	64.941	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	GLU	-1	-0.872	-0.945	62.989	0.007	0.007	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.931	-0.957	65.829	0.006	0.006	0.000	0.000	0.000	0.000
393	A	408	ASN	0	-0.081	-0.090	69.561	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.954	0.989	61.454	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	410	ILE	0	0.069	0.033	67.544	0.000	0.000	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.951	0.971	69.727	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	412	VAL	0	0.016	0.011	70.260	0.000	0.000	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.014	0.000	68.335	0.000	0.000	0.000	0.000	0.000	0.000
399	A	414	ALA	0	0.018	0.012	70.714	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.015	-0.005	73.902	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	LYS	1	0.930	0.982	67.651	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	417	ILE	0	0.012	0.024	71.162	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	THR	0	-0.038	-0.029	74.586	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ASN	0	-0.068	-0.053	77.620	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	ASN	0	-0.016	-0.018	72.864	0.000	0.000	0.000	0.000	0.000	0.000
406	A	421	ILE	0	-0.003	0.004	77.240	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.002	-0.008	79.466	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	VAL	0	-0.001	0.003	79.648	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	LEU	0	0.013	0.017	76.604	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.008	-0.018	81.179	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	LYS	1	0.840	0.920	84.469	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	427	ASP	-1	-0.714	-0.835	82.441	0.002	0.002	0.000	0.000	0.000	0.000
413	A	428	LEU	0	-0.013	0.027	83.076	0.000	0.000	0.000	0.000	0.000	0.000
414	A	429	PHE	0	-0.065	-0.077	86.586	0.000	0.000	0.000	0.000	0.000	0.000
415	A	430	HIS	0	-0.003	-0.058	88.144	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.037	-0.011	91.179	0.000	0.000	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.032	0.027	90.926	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	PRO	0	-0.039	0.043	87.199	0.000	0.000	0.000	0.000	0.000	0.000
419	A	434	SER	0	0.009	0.003	84.507	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	TYR	0	0.054	0.011	80.615	0.000	0.000	0.000	0.000	0.000	0.000
421	A	436	LYS	1	0.860	0.937	80.236	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	437	SER	0	-0.048	-0.040	79.903	0.000	0.000	0.000	0.000	0.000	0.000
423	A	438	THR	0	-0.021	-0.016	73.746	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	VAL	0	-0.016	0.000	73.952	0.000	0.000	0.000	0.000	0.000	0.000
425	A	440	THR	0	-0.002	0.008	68.559	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	LEU	0	0.031	0.023	67.682	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	SER	0	-0.037	-0.052	68.738	0.000	0.000	0.000	0.000	0.000	0.000
428	A	443	TRP	0	-0.094	-0.052	63.853	0.001	0.001	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.887	0.959	61.770	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	445	PRO	0	-0.013	0.002	61.771	0.000	0.000	0.000	0.000	0.000	0.000
431	A	446	VAL	0	0.012	0.004	64.605	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)