FMO DATABASE

FMODB ID: R91K8

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5947952.028069
FMO2-HF: Nuclear repulsion	5792787.334317
FMO2-HF: Total energy	-155164.693752
FMO2-MP2: Total energy	-155620.526351

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.
-1.462	0.82	-0.018	-1.318	-0.945	-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 : 0.014 / 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	0.017	0.016	3.932	-0.881	1.401	-0.018	-1.318	-0.945	-0.002
4	A	8	ALA	0	0.087	0.063	6.873	-0.321	-0.321	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.798	-0.869	6.387	-0.511	-0.511	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.855	0.899	5.457	-0.733	-0.733	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.027	-0.033	7.179	0.076	0.076	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.075	0.063	10.451	0.031	0.031	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.809	-0.902	8.749	0.516	0.516	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.042	-0.017	10.699	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	15	TRP	0	0.041	0.015	13.155	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.898	0.938	12.561	-0.346	-0.346	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.003	0.021	13.998	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.965	0.989	16.831	-0.223	-0.223	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.886	0.958	19.165	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.006	0.002	19.069	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.036	-0.035	19.081	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.936	0.980	22.488	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.011	-0.002	24.819	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.041	-0.023	22.827	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.840	-0.901	26.331	0.153	0.153	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.071	-0.015	28.609	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.029	-0.002	30.541	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.899	0.912	32.306	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.013	0.024	35.159	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.023	-0.014	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.007	0.000	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.016	-0.027	37.300	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.024	0.025	36.241	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	MET	0	-0.104	-0.029	31.464	0.001	0.001	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.010	0.001	28.597	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.019	0.009	26.304	0.007	0.007	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.027	-0.026	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.003	-0.001	19.895	0.022	0.022	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.006	-0.009	20.829	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.002	0.030	18.906	0.049	0.049	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.040	0.008	14.927	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.900	0.946	15.610	-0.422	-0.422	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.750	-0.823	18.818	0.218	0.218	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.005	-0.009	21.387	0.022	0.022	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.102	0.044	20.821	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.020	-0.004	24.505	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.838	0.892	25.617	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.027	0.003	25.324	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.011	-0.023	28.216	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.893	0.960	29.975	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	51	MET	0	0.045	0.054	30.136	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.004	0.001	28.899	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.015	-0.006	33.208	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.851	-0.929	35.865	0.103	0.103	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.838	-0.900	34.789	0.112	0.112	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.033	-0.028	36.972	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.020	0.014	38.710	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.033	-0.029	40.924	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.008	-0.004	40.381	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.064	-0.040	42.419	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.066	-0.043	44.578	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.001	0.018	42.612	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.853	0.941	47.039	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	64	SER	0	0.121	0.050	48.265	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.909	0.947	48.022	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.094	0.078	45.373	0.002	0.002	0.000	0.000	0.000	0.000
63	A	67	ASN	0	0.050	0.014	43.104	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.968	0.986	43.018	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.032	-0.032	41.698	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.015	0.008	39.940	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.063	0.027	38.063	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.017	-0.006	37.462	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.051	0.032	37.152	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.031	0.031	33.789	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.035	0.010	32.808	0.008	0.008	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.059	-0.044	32.798	0.004	0.004	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.012	0.000	30.236	0.003	0.003	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.045	0.018	27.072	0.007	0.007	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.020	-0.010	27.887	0.010	0.010	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.029	-0.023	28.831	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.816	0.902	23.760	-0.174	-0.174	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.007	-0.006	23.541	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.843	0.925	24.408	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.024	0.002	22.669	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.067	-0.039	17.041	0.026	0.026	0.000	0.000	0.000	0.000
82	A	86	ASN	0	0.012	-0.005	18.550	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	LYN	0	0.002	-0.017	18.795	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	88	VAL	0	-0.053	-0.005	16.799	0.025	0.025	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.028	0.043	13.000	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.024	0.010	9.470	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.095	-0.065	8.555	0.031	0.031	0.000	0.000	0.000	0.000
88	A	92	GLY	0	-0.026	-0.035	12.661	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.001	0.000	15.868	0.024	0.024	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.023	0.021	17.537	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.018	-0.012	19.821	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	TYR	0	-0.027	-0.019	21.583	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.068	-0.022	25.623	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.093	0.042	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.040	-0.007	32.295	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.013	-0.014	32.434	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.015	0.021	35.563	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.019	-0.022	35.615	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.871	-0.939	37.179	0.042	0.042	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.831	-0.929	39.180	0.038	0.038	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.003	0.013	41.662	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.805	0.911	39.787	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.875	-0.938	38.436	0.072	0.072	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.914	0.948	32.714	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.862	0.931	33.166	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.016	0.021	27.331	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.022	-0.039	26.874	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.026	0.022	21.040	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.774	-0.844	20.629	0.245	0.245	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.056	0.026	14.995	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.813	-0.897	10.447	1.222	1.222	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.047	-0.016	12.505	0.039	0.039	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.036	-0.011	8.186	0.212	0.212	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.918	0.952	10.053	-1.002	-1.002	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.039	0.057	12.787	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.040	-0.012	14.788	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.027	-0.029	17.998	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	122	THR	0	0.009	0.019	20.486	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.031	-0.041	22.407	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.056	-0.012	24.233	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.017	-0.053	26.038	0.011	0.011	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.000	0.019	28.998	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	127	CYS	0	0.036	0.026	30.887	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.780	-0.848	33.159	0.114	0.114	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.020	-0.029	35.000	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.927	0.938	31.858	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.018	0.008	27.083	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	HIS	1	0.785	0.856	27.246	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.034	-0.009	23.073	0.023	0.023	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.796	-0.867	22.431	0.211	0.211	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.003	-0.003	20.656	0.015	0.015	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.037	-0.019	17.544	0.042	0.042	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.027	-0.010	17.991	0.034	0.034	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.029	0.036	19.205	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.021	-0.018	12.902	0.021	0.021	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.112	-0.046	14.472	0.023	0.023	0.000	0.000	0.000	0.000
137	A	141	SER	0	0.016	0.003	15.879	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.891	-0.923	10.954	0.630	0.630	0.000	0.000	0.000	0.000
139	A	143	ASP	-1	-0.909	-0.949	14.333	0.132	0.132	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.020	-0.011	13.477	0.018	0.018	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.863	0.941	13.695	-0.221	-0.221	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.002	-0.013	14.575	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.017	-0.006	17.015	0.011	0.011	0.000	0.000	0.000	0.000
144	A	148	PHE	0	-0.009	0.020	18.318	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.017	0.011	20.791	0.008	0.008	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.032	-0.025	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.017	0.003	26.671	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.755	-0.879	30.130	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.024	-0.003	33.895	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.092	-0.069	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.029	-0.015	34.444	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.001	0.026	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.025	-0.016	26.914	0.004	0.004	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.006	0.004	23.054	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.056	0.021	23.290	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.048	-0.026	18.439	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.051	0.047	20.295	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.067	0.011	17.248	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.085	0.077	19.626	0.004	0.004	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.050	-0.042	21.532	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.047	-0.028	22.075	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.967	0.994	22.816	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.898	-0.953	21.059	0.166	0.166	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.001	0.014	24.196	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.010	0.000	20.578	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	HIS	0	0.036	0.019	25.124	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.888	0.921	27.207	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.023	0.001	28.166	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.003	-0.027	32.377	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.025	-0.013	34.484	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.805	-0.885	37.144	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.013	0.010	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	PRO	0	0.018	0.009	40.916	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.824	0.905	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.943	0.966	46.027	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.087	0.053	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.009	-0.003	52.254	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.981	0.976	55.600	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.071	0.044	58.109	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.001	0.017	58.158	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.012	-0.018	51.075	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.009	-0.008	54.057	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.112	0.059	52.273	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.076	0.044	48.337	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.891	0.936	48.583	0.011	0.011	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.022	-0.026	46.943	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.079	0.040	45.716	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.945	0.973	44.100	0.021	0.021	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.017	-0.009	43.185	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.968	0.978	41.403	0.016	0.016	0.000	0.000	0.000	0.000
191	A	195	MET	0	-0.022	0.005	38.165	0.001	0.001	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.935	-0.988	38.894	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.930	0.962	37.677	0.012	0.012	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.830	0.944	34.818	0.033	0.033	0.000	0.000	0.000	0.000
195	A	199	HIS	0	0.123	0.066	32.640	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.057	-0.032	32.641	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.072	-0.054	32.402	0.005	0.005	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.020	-0.029	29.289	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.917	0.944	28.221	0.028	0.028	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.963	0.977	27.484	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.020	0.008	26.337	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.006	0.006	24.176	0.005	0.005	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.887	-0.932	23.179	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.122	-0.077	23.444	0.007	0.007	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.023	0.007	21.193	0.011	0.011	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.047	0.013	17.855	0.009	0.009	0.000	0.000	0.000	0.000
207	A	211	GLN	0	-0.068	-0.034	18.243	0.007	0.007	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.029	-0.017	19.294	0.013	0.013	0.000	0.000	0.000	0.000
209	A	213	PHE	0	-0.007	0.011	16.119	0.017	0.017	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.052	0.001	12.735	0.022	0.022	0.000	0.000	0.000	0.000
211	A	215	SER	0	0.009	0.015	13.882	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.019	-0.018	11.703	0.033	0.033	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.917	-0.968	10.289	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	218	LYN	0	0.006	0.014	6.116	-0.103	-0.103	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.061	0.025	9.839	0.049	0.049	0.000	0.000	0.000	0.000
216	A	220	ASN	0	-0.060	-0.022	10.074	0.026	0.026	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.071	-0.056	11.769	0.032	0.032	0.000	0.000	0.000	0.000
218	A	222	ALA	0	0.010	-0.004	10.946	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.029	-0.021	12.034	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.008	-0.008	15.420	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.011	0.014	17.945	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	226	LEU	0	0.023	0.013	21.582	0.010	0.010	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.016	-0.024	24.270	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.041	0.006	27.704	0.003	0.003	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.022	0.018	31.220	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.021	-0.002	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.788	-0.875	32.132	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	232	PHE	0	-0.088	-0.047	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.819	0.891	27.535	0.037	0.037	0.000	0.000	0.000	0.000
230	A	234	THR	0	-0.004	-0.029	27.331	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.912	-0.927	29.003	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.015	-0.027	24.749	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.007	0.027	23.016	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	238	GLN	0	0.000	0.004	24.053	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.103	-0.066	25.000	0.009	0.009	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.870	-0.934	24.954	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.038	0.004	24.421	0.002	0.002	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.010	0.001	20.281	0.010	0.010	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.828	-0.935	19.972	-0.141	-0.141	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.042	0.035	17.032	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	245	ARG	1	0.881	0.952	9.854	0.242	0.242	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.018	-0.033	14.224	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.008	0.023	16.147	0.014	0.014	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.030	-0.018	13.934	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.828	0.908	11.607	0.266	0.266	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.089	0.077	15.100	0.029	0.029	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.063	-0.027	17.316	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.881	0.929	19.390	0.015	0.015	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.019	0.004	23.119	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.021	-0.009	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.829	-0.905	28.376	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.013	0.007	30.710	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	SER	0	-0.035	-0.025	33.553	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	258	TYR	0	-0.039	-0.019	36.721	0.002	0.002	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.076	0.032	33.459	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	GLY	0	0.054	0.013	31.836	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.842	-0.905	31.061	0.044	0.044	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.020	-0.030	32.228	0.003	0.003	0.000	0.000	0.000	0.000
259	A	263	GLY	0	0.061	0.024	32.761	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	PHE	0	-0.053	-0.009	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	ASN	0	0.012	0.015	28.522	0.006	0.006	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.083	0.068	30.284	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.001	-0.012	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	268	ILE	0	-0.012	-0.009	24.742	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.931	-0.975	26.866	0.024	0.024	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.032	0.011	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.094	-0.068	23.511	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	272	THR	0	0.015	0.027	23.896	0.004	0.004	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.845	-0.922	24.383	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	VAL	0	-0.039	-0.021	21.002	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	LEU	0	0.049	-0.012	19.298	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.043	-0.013	19.870	0.018	0.018	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.070	-0.029	21.768	0.012	0.012	0.000	0.000	0.000	0.000
274	A	278	VAL	0	0.003	-0.003	15.191	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.931	1.001	16.507	-0.086	-0.086	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.125	0.030	17.573	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.033	0.009	19.618	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.020	-0.021	12.724	0.006	0.006	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.782	-0.863	18.001	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.902	0.947	19.573	0.051	0.051	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.913	0.971	17.293	0.232	0.232	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.027	-0.008	17.080	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.026	0.004	20.141	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.008	0.021	23.334	0.005	0.005	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.873	0.936	18.265	0.300	0.300	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.072	-0.047	23.110	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	PHE	0	0.013	-0.011	24.684	0.007	0.007	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.856	-0.928	26.429	-0.129	-0.129	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.836	-0.875	25.269	-0.177	-0.177	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.043	-0.035	28.268	0.006	0.006	0.000	0.000	0.000	0.000
291	A	295	SER	0	-0.055	-0.022	30.774	0.011	0.011	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.049	-0.007	30.318	0.011	0.011	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.865	-0.934	32.768	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	298	THR	0	-0.125	-0.091	28.714	0.001	0.001	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.028	0.002	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.760	0.870	24.590	0.206	0.206	0.000	0.000	0.000	0.000
297	A	301	TYR	0	0.003	0.014	25.554	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	302	CYS	0	0.022	0.010	25.542	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.027	0.005	26.747	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.088	0.082	28.416	0.004	0.004	0.000	0.000	0.000	0.000
301	A	305	VAL	0	0.009	-0.006	27.729	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	306	GLU	-1	-0.848	-0.924	28.191	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.837	-0.932	29.661	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	308	THR	0	-0.006	-0.020	23.699	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.034	-0.015	24.652	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	310	LYS	1	0.868	0.942	25.582	0.072	0.072	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.028	-0.016	25.515	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	312	LEU	0	-0.108	-0.051	19.005	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.928	-0.969	22.265	-0.090	-0.090	0.000	0.000	0.000	0.000
310	A	314	MET	0	-0.116	-0.033	24.528	0.001	0.001	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.005	0.001	23.447	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	316	ALA	0	0.057	0.026	18.591	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.005	0.012	19.913	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.919	-0.961	16.398	-0.416	-0.416	0.000	0.000	0.000	0.000
315	A	319	ILE	0	-0.001	0.008	15.401	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.008	0.023	16.929	0.041	0.041	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.010	-0.014	17.991	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	322	VAL	0	0.008	-0.007	19.888	0.016	0.016	0.000	0.000	0.000	0.000
319	A	323	TYR	0	-0.004	-0.018	20.740	0.007	0.007	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.896	-0.977	21.164	0.039	0.039	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.101	-0.046	22.162	0.026	0.026	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.043	-0.013	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.917	-0.939	27.331	0.017	0.017	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.012	0.004	28.469	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	329	MET	0	-0.037	0.011	28.194	0.005	0.005	0.000	0.000	0.000	0.000
326	A	330	ARG	1	0.843	0.910	25.690	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	331	TYR	0	-0.006	-0.003	28.990	0.010	0.010	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.016	-0.005	29.339	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.014	0.015	31.980	0.002	0.002	0.000	0.000	0.000	0.000
330	A	343	ILE	0	-0.045	-0.032	27.906	0.002	0.002	0.000	0.000	0.000	0.000
331	A	344	LEU	0	-0.035	0.000	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	345	TYR	0	0.037	-0.015	26.729	0.002	0.002	0.000	0.000	0.000	0.000
333	A	346	LEU	0	-0.020	0.004	31.467	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	347	THR	0	0.030	-0.007	33.154	0.005	0.005	0.000	0.000	0.000	0.000
335	A	348	PRO	0	0.023	0.028	33.705	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	GLU	-1	-0.800	-0.883	36.285	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	350	GLN	0	-0.149	-0.088	34.641	0.001	0.001	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-1.017	-0.999	38.419	0.016	0.016	0.000	0.000	0.000	0.000
339	A	352	LYS	1	0.900	0.924	41.747	0.000	0.000	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.845	-0.899	43.594	0.001	0.001	0.000	0.000	0.000	0.000
341	A	354	LYS	1	0.964	0.984	38.041	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	355	SER	0	-0.037	-0.035	41.927	0.003	0.003	0.000	0.000	0.000	0.000
343	A	356	HIS	0	-0.023	-0.031	42.304	0.000	0.000	0.000	0.000	0.000	0.000
344	A	357	PHE	0	-0.038	0.003	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	358	THR	0	0.020	0.024	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	370	GLU	-1	-0.830	-0.907	27.175	0.028	0.028	0.000	0.000	0.000	0.000
347	A	371	SER	0	-0.031	-0.033	29.300	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	372	MET	0	-0.028	-0.008	22.894	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	373	PRO	0	0.095	0.056	25.085	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	374	LEU	0	0.022	-0.002	23.913	0.004	0.004	0.000	0.000	0.000	0.000
351	A	375	LEU	0	-0.010	0.001	18.932	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	376	GLU	-1	-0.950	-0.989	20.021	0.096	0.096	0.000	0.000	0.000	0.000
353	A	377	TRP	0	-0.012	-0.013	19.972	0.012	0.012	0.000	0.000	0.000	0.000
354	A	378	PHE	0	0.036	0.007	18.719	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	379	ALA	0	0.000	0.002	15.568	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	380	ASN	0	-0.052	-0.036	14.491	0.031	0.031	0.000	0.000	0.000	0.000
357	A	381	ASN	0	-0.042	-0.022	15.631	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	382	TYR	0	0.098	0.030	9.839	0.040	0.040	0.000	0.000	0.000	0.000
359	A	383	LYS	1	0.761	0.854	6.430	0.483	0.483	0.000	0.000	0.000	0.000
360	A	384	LYS	1	0.841	0.917	12.118	0.147	0.147	0.000	0.000	0.000	0.000
361	A	385	PHE	0	0.122	0.065	15.221	0.036	0.036	0.000	0.000	0.000	0.000
362	A	386	GLY	0	0.005	0.012	15.070	0.012	0.012	0.000	0.000	0.000	0.000
363	A	387	ALA	0	-0.075	-0.036	10.503	-0.084	-0.084	0.000	0.000	0.000	0.000
364	A	388	THR	0	0.027	0.001	11.068	0.026	0.026	0.000	0.000	0.000	0.000
365	A	389	LEU	0	-0.004	0.025	12.560	0.072	0.072	0.000	0.000	0.000	0.000
366	A	390	GLU	-1	-0.916	-0.970	13.546	-0.318	-0.318	0.000	0.000	0.000	0.000
367	A	391	ILE	0	-0.046	-0.003	15.205	0.024	0.024	0.000	0.000	0.000	0.000
368	A	392	VAL	0	-0.009	-0.006	17.596	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	THR	0	-0.083	-0.060	20.289	0.020	0.020	0.000	0.000	0.000	0.000
370	A	394	ASP	-1	-0.753	-0.849	23.250	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	395	LYS	1	0.771	0.881	24.841	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	396	SER	0	0.006	-0.001	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	397	GLN	0	0.021	0.018	27.659	0.000	0.000	0.000	0.000	0.000	0.000
374	A	398	GLU	-1	-0.768	-0.908	25.866	-0.062	-0.062	0.000	0.000	0.000	0.000
375	A	399	GLY	0	0.079	0.032	25.532	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	400	SER	0	-0.042	-0.023	26.184	0.004	0.004	0.000	0.000	0.000	0.000
377	A	401	GLN	0	-0.036	-0.033	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	402	PHE	0	-0.020	0.014	23.669	0.001	0.001	0.000	0.000	0.000	0.000
379	A	403	VAL	0	-0.011	0.000	26.948	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	LYS	1	0.899	0.934	29.388	0.023	0.023	0.000	0.000	0.000	0.000
381	A	405	GLY	0	-0.037	-0.031	32.091	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	PHE	0	0.005	0.022	29.536	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	407	GLY	0	0.032	0.014	29.902	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.034	-0.007	26.668	0.003	0.003	0.000	0.000	0.000	0.000
385	A	409	ILE	0	-0.001	-0.013	23.880	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	GLY	0	0.018	0.019	23.889	0.006	0.006	0.000	0.000	0.000	0.000
387	A	411	GLY	0	-0.016	-0.013	21.987	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	412	ILE	0	0.003	0.010	19.804	0.015	0.015	0.000	0.000	0.000	0.000
389	A	413	LEU	0	0.000	-0.008	20.982	-0.033	-0.033	0.000	0.000	0.000	0.000
390	A	414	ARG	1	0.830	0.906	15.529	0.417	0.417	0.000	0.000	0.000	0.000
391	A	415	TYR	0	-0.025	-0.016	22.961	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.903	0.967	26.656	0.116	0.116	0.000	0.000	0.000	0.000
393	A	417	VAL	0	-0.009	-0.004	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	418	ASP	-1	-0.923	-0.951	30.569	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	419	PHE	0	-0.013	0.003	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	420	GLN	0	-0.042	-0.037	34.488	0.006	0.006	0.000	0.000	0.000	0.000
397	A	421	GLY	0	-0.023	-0.012	38.122	0.002	0.002	0.000	0.000	0.000	0.000
398	A	422	MET	0	0.019	0.028	35.728	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)