FMO DATABASE

FMODB ID: Z62GN

Calculation Name: 1DT9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DT9

Chain ID: A

ChEMBL ID:

UniProt ID: P62495

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5947857.638142
FMO2-HF: Nuclear repulsion	5792698.001568
FMO2-HF: Total energy	-155159.636573
FMO2-MP2: Total energy	-155616.104748

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-1.565	0.691	-0.018	-1.306	-0.932	-0.002

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.014

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	7	ALA	0	0.007	0.013	3.932	-0.853	1.403	-0.018	-1.306	-0.932	-0.002
4	A	8	ALA	0	0.092	0.061	6.853	-0.300	-0.300	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.806	-0.854	6.406	-0.569	-0.569	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.835	0.898	5.449	-0.793	-0.793	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.011	-0.025	7.180	0.026	0.026	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.072	0.067	10.461	0.032	0.032	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.828	-0.923	8.888	0.542	0.542	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.020	-0.005	10.576	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	15	TRP	0	0.082	0.030	13.162	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.917	0.953	12.421	-0.308	-0.308	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.012	0.031	14.077	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.976	0.986	16.846	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.864	0.955	19.178	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.009	0.001	18.924	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.037	-0.041	19.098	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.932	0.982	22.503	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.001	-0.009	24.516	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.054	-0.029	23.079	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.921	-0.973	26.587	0.135	0.135	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.066	-0.008	28.624	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.027	-0.001	30.563	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.931	0.929	32.325	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.015	0.031	35.179	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.013	-0.006	37.448	0.000	0.000	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.012	-0.003	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.004	-0.014	37.344	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.000	0.001	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	MET	0	-0.101	0.002	31.827	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.036	0.017	28.614	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.007	0.007	26.466	0.008	0.008	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.006	-0.013	24.395	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	38	ILE	0	0.005	-0.002	19.993	0.021	0.021	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.015	-0.016	20.511	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.008	0.035	18.947	0.046	0.046	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.028	0.004	14.907	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.913	0.949	15.978	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.790	-0.865	18.647	0.209	0.209	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.025	-0.039	21.209	0.021	0.021	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.126	0.038	20.787	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.037	-0.010	24.325	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.913	0.966	25.911	-0.218	-0.218	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.012	0.001	25.115	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.011	-0.023	28.029	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.946	0.983	29.794	-0.123	-0.123	0.000	0.000	0.000	0.000
47	A	51	MET	0	0.035	0.040	30.018	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.006	0.008	28.865	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.022	-0.010	33.023	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.869	-0.940	35.682	0.096	0.096	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.880	-0.936	34.555	0.108	0.108	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.039	-0.030	36.844	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.000	0.000	38.526	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.030	-0.037	40.404	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.000	-0.006	40.464	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.038	-0.028	42.400	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.051	-0.028	44.395	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.003	0.017	42.859	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.843	0.934	47.068	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	64	SER	0	0.110	0.046	48.134	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.912	0.948	48.064	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.092	0.079	45.569	0.002	0.002	0.000	0.000	0.000	0.000
63	A	67	ASN	0	0.054	0.015	43.351	0.004	0.004	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.970	0.986	43.046	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.042	-0.036	40.797	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.021	0.000	40.085	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.076	0.031	37.940	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.027	-0.008	37.492	0.004	0.004	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.039	0.028	37.152	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.043	0.035	33.787	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.028	0.010	32.839	0.008	0.008	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.041	-0.041	32.716	0.004	0.004	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.021	-0.016	30.211	0.002	0.002	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.041	0.018	27.184	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.028	-0.017	27.778	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	GLN	0	0.001	-0.018	28.658	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.852	0.943	24.038	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.032	0.001	23.448	0.010	0.010	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.843	0.925	24.236	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.035	-0.002	22.576	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.070	-0.027	16.720	0.022	0.022	0.000	0.000	0.000	0.000
82	A	86	ASN	0	0.021	0.001	18.442	0.011	0.011	0.000	0.000	0.000	0.000
83	A	87	LYN	0	-0.003	-0.004	18.500	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	88	VAL	0	-0.070	0.000	16.484	0.023	0.023	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.032	0.048	12.762	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.022	0.002	9.299	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.034	-0.030	8.335	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	92	GLY	0	-0.027	-0.036	12.564	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.001	0.002	15.681	0.022	0.022	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.018	0.023	17.602	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.030	-0.003	19.848	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	TYR	0	-0.041	-0.028	21.647	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.078	-0.025	25.651	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.078	0.037	28.968	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.027	-0.012	32.323	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.022	-0.011	32.469	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.030	0.027	35.588	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.019	-0.023	35.525	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.876	-0.952	37.189	0.039	0.039	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.920	-0.981	39.202	0.035	0.035	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.026	0.002	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.886	0.960	39.802	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.941	-0.962	38.486	0.067	0.067	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.941	0.964	32.344	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.962	0.976	32.894	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.002	0.011	27.233	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.037	-0.045	26.883	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.032	0.021	21.097	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.825	-0.895	20.239	0.243	0.243	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.039	0.016	15.067	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.804	-0.910	10.571	1.054	1.054	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.038	-0.008	12.584	0.039	0.039	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.001	-0.030	8.040	0.237	0.237	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.893	0.961	10.072	-0.952	-0.952	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.025	0.044	12.802	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.040	-0.009	15.152	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.020	-0.032	18.027	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	122	THR	0	0.015	0.031	20.605	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.024	-0.057	22.441	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.064	-0.009	24.253	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	125	TYR	0	0.019	-0.008	26.059	0.010	0.010	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.005	0.012	29.021	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	127	CYS	0	0.020	0.011	30.911	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.831	-0.897	33.419	0.108	0.108	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.039	-0.056	35.022	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.995	0.983	31.593	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.011	0.002	27.152	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	HIS	1	0.853	0.915	27.348	-0.158	-0.158	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.099	0.062	23.264	0.016	0.016	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.872	-0.923	22.444	0.208	0.208	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.012	-0.010	20.619	0.015	0.015	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.036	-0.019	17.658	0.041	0.041	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.028	-0.005	18.001	0.033	0.033	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.030	0.033	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.023	-0.021	12.996	0.023	0.023	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.117	-0.050	14.472	0.025	0.025	0.000	0.000	0.000	0.000
137	A	141	SER	0	0.019	0.012	15.877	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.903	-0.945	10.892	0.635	0.635	0.000	0.000	0.000	0.000
139	A	143	ASP	-1	-0.908	-0.940	14.321	0.142	0.142	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.028	-0.022	13.408	0.039	0.039	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.929	0.983	13.737	-0.276	-0.276	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.018	-0.005	14.602	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.013	-0.053	17.038	0.011	0.011	0.000	0.000	0.000	0.000
144	A	148	PHE	0	0.021	0.030	18.333	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.030	0.019	21.276	0.007	0.007	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.027	-0.027	24.193	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.028	-0.001	27.086	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.781	-0.895	30.133	0.006	0.006	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.028	-0.035	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.144	-0.085	37.047	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.025	0.008	34.455	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.006	0.030	28.889	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.019	0.001	26.797	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	PHE	0	-0.001	-0.002	23.056	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.052	0.020	23.314	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.026	-0.038	18.375	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.029	0.041	20.317	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.054	0.005	16.402	0.037	0.037	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.076	0.067	19.662	0.004	0.004	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.011	-0.021	21.572	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.062	-0.033	22.153	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.954	0.989	22.851	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.920	-0.982	22.504	0.161	0.161	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.017	0.025	24.221	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.034	0.010	20.650	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	HIS	0	0.033	0.016	25.144	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.956	0.966	27.221	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.010	0.013	28.484	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.020	-0.052	32.383	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.030	-0.010	34.415	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.874	-0.935	37.143	0.004	0.004	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.002	-0.006	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	PRO	0	0.009	0.015	40.911	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.893	0.954	41.126	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.951	0.971	46.023	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.095	0.058	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.029	-0.015	52.247	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.979	0.975	55.594	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.067	0.042	58.098	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.001	0.017	58.149	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.027	-0.037	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.001	0.002	53.828	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.125	0.066	52.191	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.090	0.045	48.398	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.899	0.946	48.565	0.010	0.010	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.022	-0.020	47.054	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.084	0.039	45.703	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.961	0.979	44.084	0.018	0.018	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.012	-0.002	43.168	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.947	0.959	41.704	0.012	0.012	0.000	0.000	0.000	0.000
191	A	195	MET	0	-0.028	0.006	38.688	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.964	-0.979	38.940	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.938	0.943	37.662	0.007	0.007	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.915	0.984	35.047	0.027	0.027	0.000	0.000	0.000	0.000
195	A	199	HIS	0	0.117	0.063	33.223	0.001	0.001	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.106	-0.051	32.626	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.057	-0.040	32.466	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.017	-0.026	29.134	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.989	0.985	28.217	0.023	0.023	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.942	0.973	27.472	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.009	-0.005	26.195	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.001	0.002	24.168	0.005	0.005	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.851	-0.917	23.167	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.187	-0.086	23.456	0.008	0.008	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.043	0.005	21.009	0.010	0.010	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.051	0.015	17.900	0.012	0.012	0.000	0.000	0.000	0.000
207	A	211	GLN	0	-0.018	-0.016	18.287	0.008	0.008	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.035	-0.013	19.052	0.012	0.012	0.000	0.000	0.000	0.000
209	A	213	PHE	0	-0.065	0.019	16.146	0.019	0.019	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.033	0.023	12.858	0.023	0.023	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.002	0.010	13.922	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.013	-0.013	11.723	0.036	0.036	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.905	-0.962	10.024	0.023	0.023	0.000	0.000	0.000	0.000
214	A	218	LYN	0	-0.034	0.030	6.336	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.067	-0.003	9.694	0.037	0.037	0.000	0.000	0.000	0.000
216	A	220	ASN	0	-0.021	0.002	10.083	0.026	0.026	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.064	-0.059	11.784	0.029	0.029	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.002	-0.004	11.001	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.031	-0.035	12.053	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.005	0.001	15.432	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.018	0.013	17.953	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	226	LEU	0	0.028	0.012	21.591	0.010	0.010	0.000	0.000	0.000	0.000
223	A	227	ALA	0	0.009	-0.017	24.273	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.057	0.014	27.710	0.003	0.003	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.016	-0.010	31.224	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.028	0.007	34.162	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.811	-0.910	32.163	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	232	PHE	0	-0.113	-0.035	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.863	0.925	27.446	0.027	0.027	0.000	0.000	0.000	0.000
230	A	234	THR	0	0.016	0.008	27.322	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.959	-0.957	28.989	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.006	-0.029	24.571	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.014	0.022	22.659	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.015	0.002	24.034	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.082	-0.052	24.835	0.009	0.009	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.846	-0.926	24.995	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.074	-0.022	24.478	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.023	0.001	20.134	0.010	0.010	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.839	-0.941	19.965	-0.114	-0.114	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.056	0.044	16.923	0.004	0.004	0.000	0.000	0.000	0.000
241	A	245	ARG	1	0.868	0.944	10.075	0.205	0.205	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.003	-0.032	14.206	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.007	0.019	16.133	0.015	0.015	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.058	-0.028	13.870	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.866	0.931	11.223	0.290	0.290	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.072	0.075	15.092	0.028	0.028	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.056	-0.027	17.746	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.936	0.968	19.394	0.018	0.018	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.022	0.006	23.124	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.027	-0.006	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.853	-0.924	28.383	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.023	0.001	30.419	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	SER	0	-0.039	-0.023	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	258	TYR	0	-0.032	-0.024	36.734	0.002	0.002	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.071	0.030	33.467	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	GLY	0	0.059	0.014	31.848	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.906	-0.954	31.079	0.050	0.050	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.022	-0.026	32.247	0.003	0.003	0.000	0.000	0.000	0.000
259	A	263	GLY	0	0.044	0.016	32.778	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	PHE	0	-0.022	0.003	24.446	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	ASN	0	0.043	0.019	28.543	0.005	0.005	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.054	0.048	30.308	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.007	-0.011	26.909	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	268	ILE	0	-0.011	-0.006	24.862	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.960	-0.982	26.889	0.026	0.026	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.010	-0.008	28.934	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.112	-0.091	23.595	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.014	0.021	23.918	0.004	0.004	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.856	-0.924	24.395	0.002	0.002	0.000	0.000	0.000	0.000
270	A	274	VAL	0	-0.021	-0.011	21.016	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	275	LEU	0	0.016	-0.033	19.290	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.011	0.000	19.901	0.020	0.020	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.089	-0.045	21.824	0.006	0.006	0.000	0.000	0.000	0.000
274	A	278	VAL	0	0.032	0.014	15.127	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.951	1.003	16.461	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.107	0.030	17.550	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.022	0.014	19.496	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.024	-0.024	12.671	0.017	0.017	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.797	-0.879	18.015	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.926	0.951	19.553	0.050	0.050	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.906	0.971	17.014	0.233	0.233	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.028	-0.007	17.123	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.043	0.017	20.140	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.007	0.016	23.334	0.005	0.005	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.932	0.971	18.681	0.287	0.287	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.064	-0.050	23.223	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.003	-0.017	24.672	0.007	0.007	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.877	-0.947	26.312	-0.121	-0.121	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.938	-0.956	24.879	-0.174	-0.174	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.087	-0.069	28.251	0.007	0.007	0.000	0.000	0.000	0.000
291	A	295	SER	0	-0.034	-0.006	30.760	0.010	0.010	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.049	-0.007	30.245	0.009	0.009	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.872	-0.939	32.751	-0.089	-0.089	0.000	0.000	0.000	0.000
294	A	298	THR	0	-0.142	-0.083	28.264	0.000	0.000	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.061	0.025	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.858	0.941	25.157	0.194	0.194	0.000	0.000	0.000	0.000
297	A	301	TYR	0	0.017	0.024	25.529	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	302	CYS	0	0.046	0.033	25.864	0.000	0.000	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.021	0.000	26.750	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.114	0.102	28.418	0.004	0.004	0.000	0.000	0.000	0.000
301	A	305	VAL	0	0.010	0.044	27.989	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	306	GLU	-1	-0.889	-0.956	28.186	-0.059	-0.059	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.801	-0.918	29.657	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	308	THR	0	-0.031	-0.085	23.656	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.036	-0.015	24.846	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	310	LYS	1	0.918	0.983	25.577	0.071	0.071	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.012	-0.023	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	312	LEU	0	-0.105	-0.046	19.116	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-1.000	-1.014	22.263	-0.106	-0.106	0.000	0.000	0.000	0.000
310	A	314	MET	0	-0.101	-0.021	24.525	0.001	0.001	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.010	-0.005	23.447	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	316	ALA	0	0.048	0.022	18.552	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	317	VAL	0	-0.025	-0.003	19.761	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.982	-0.988	16.262	-0.434	-0.434	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.013	0.011	15.428	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	320	LEU	0	-0.005	0.017	16.931	0.041	0.041	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.003	-0.012	17.992	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	322	VAL	0	-0.004	-0.007	19.891	0.016	0.016	0.000	0.000	0.000	0.000
319	A	323	TYR	0	0.040	0.035	20.739	0.007	0.007	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.939	-0.985	21.219	0.039	0.039	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.101	-0.054	22.163	0.024	0.024	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.026	-0.020	24.356	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.888	-0.924	27.337	0.016	0.016	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.003	-0.007	28.005	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	329	MET	0	-0.048	0.008	28.180	0.004	0.004	0.000	0.000	0.000	0.000
326	A	330	ARG	1	0.931	0.976	25.555	0.010	0.010	0.000	0.000	0.000	0.000
327	A	331	TYR	0	-0.014	0.001	28.972	0.009	0.009	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.003	-0.011	29.114	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	333	LEU	0	0.000	0.025	31.960	0.002	0.002	0.000	0.000	0.000	0.000
330	A	343	ILE	0	-0.036	-0.031	27.909	0.002	0.002	0.000	0.000	0.000	0.000
331	A	344	LEU	0	-0.039	0.003	31.840	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	345	TYR	0	0.016	-0.030	27.401	0.002	0.002	0.000	0.000	0.000	0.000
333	A	346	LEU	0	0.016	0.051	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	347	THR	0	0.083	0.041	33.140	0.005	0.005	0.000	0.000	0.000	0.000
335	A	348	PRO	0	0.006	0.011	33.632	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	GLU	-1	-0.867	-0.942	36.296	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	350	GLN	0	-0.141	-0.100	34.261	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-1.015	-1.003	38.404	0.014	0.014	0.000	0.000	0.000	0.000
339	A	352	LYS	1	0.971	0.970	41.732	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.899	-0.939	43.578	0.000	0.000	0.000	0.000	0.000	0.000
341	A	354	LYS	1	0.947	0.981	38.428	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	355	SER	0	-0.030	-0.036	41.910	0.003	0.003	0.000	0.000	0.000	0.000
343	A	356	HIS	0	-0.032	-0.034	42.291	0.000	0.000	0.000	0.000	0.000	0.000
344	A	357	PHE	0	-0.031	0.005	39.183	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	358	THR	0	0.014	0.021	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	370	GLU	-1	-0.908	-0.964	27.732	0.025	0.025	0.000	0.000	0.000	0.000
347	A	371	SER	0	-0.016	-0.024	29.278	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	372	MET	0	-0.035	-0.017	23.367	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	373	PRO	0	0.082	0.042	25.109	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	374	LEU	0	0.025	0.004	23.700	0.003	0.003	0.000	0.000	0.000	0.000
351	A	375	LEU	0	0.005	0.006	19.204	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	376	GLU	-1	-0.956	-0.992	20.006	0.094	0.094	0.000	0.000	0.000	0.000
353	A	377	TRP	0	-0.010	-0.008	19.952	0.014	0.014	0.000	0.000	0.000	0.000
354	A	378	PHE	0	0.030	0.003	18.713	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	379	ALA	0	0.009	0.006	15.566	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	380	ASN	0	-0.065	-0.045	14.473	0.026	0.026	0.000	0.000	0.000	0.000
357	A	381	ASN	0	-0.050	-0.029	15.610	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	382	TYR	0	0.035	-0.042	9.775	0.020	0.020	0.000	0.000	0.000	0.000
359	A	383	LYS	1	0.856	0.924	7.341	0.437	0.437	0.000	0.000	0.000	0.000
360	A	384	LYS	1	0.830	0.914	12.005	0.168	0.168	0.000	0.000	0.000	0.000
361	A	385	PHE	0	0.138	0.079	15.217	0.034	0.034	0.000	0.000	0.000	0.000
362	A	386	GLY	0	-0.011	-0.002	15.069	0.014	0.014	0.000	0.000	0.000	0.000
363	A	387	ALA	0	-0.088	-0.036	10.513	-0.080	-0.080	0.000	0.000	0.000	0.000
364	A	388	THR	0	0.026	0.001	10.982	0.030	0.030	0.000	0.000	0.000	0.000
365	A	389	LEU	0	-0.001	0.030	12.558	0.073	0.073	0.000	0.000	0.000	0.000
366	A	390	GLU	-1	-0.933	-0.984	13.546	-0.324	-0.324	0.000	0.000	0.000	0.000
367	A	391	ILE	0	-0.047	-0.006	15.098	0.022	0.022	0.000	0.000	0.000	0.000
368	A	392	VAL	0	0.011	0.012	17.589	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	THR	0	-0.058	-0.043	20.281	0.019	0.019	0.000	0.000	0.000	0.000
370	A	394	ASP	-1	-0.849	-0.935	23.241	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	395	LYS	1	0.872	0.933	24.754	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	396	SER	0	-0.008	-0.013	25.083	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	397	GLN	0	0.015	0.016	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	398	GLU	-1	-0.789	-0.917	25.911	-0.061	-0.061	0.000	0.000	0.000	0.000
375	A	399	GLY	0	0.070	0.028	25.515	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	400	SER	0	-0.033	-0.019	26.172	0.004	0.004	0.000	0.000	0.000	0.000
377	A	401	GLN	0	-0.035	-0.030	29.638	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	402	PHE	0	-0.029	0.029	24.127	0.002	0.002	0.000	0.000	0.000	0.000
379	A	403	VAL	0	0.004	0.006	26.921	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	LYS	1	0.889	0.927	29.383	0.022	0.022	0.000	0.000	0.000	0.000
381	A	405	GLY	0	-0.041	-0.034	32.087	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	PHE	0	0.010	0.022	29.545	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	407	GLY	0	0.028	0.015	29.901	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.031	-0.022	26.724	0.003	0.003	0.000	0.000	0.000	0.000
385	A	409	ILE	0	-0.006	-0.014	23.775	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	GLY	0	0.038	0.026	23.887	0.006	0.006	0.000	0.000	0.000	0.000
387	A	411	GLY	0	-0.017	-0.017	21.991	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	412	ILE	0	-0.002	0.009	19.929	0.012	0.012	0.000	0.000	0.000	0.000
389	A	413	LEU	0	-0.019	-0.014	20.992	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	414	ARG	1	0.924	0.941	16.128	0.388	0.388	0.000	0.000	0.000	0.000
391	A	415	TYR	0	-0.072	-0.034	22.974	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.940	0.989	26.669	0.112	0.112	0.000	0.000	0.000	0.000
393	A	417	VAL	0	-0.001	-0.005	27.412	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	418	ASP	-1	-0.943	-0.966	30.577	-0.082	-0.082	0.000	0.000	0.000	0.000
395	A	419	PHE	0	-0.027	-0.004	28.413	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	420	GLN	0	0.006	-0.007	34.492	0.006	0.006	0.000	0.000	0.000	0.000
397	A	421	GLY	0	-0.010	-0.010	38.124	0.002	0.002	0.000	0.000	0.000	0.000
398	A	422	MET	0	0.020	0.026	35.686	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:5:PRO)