FMO DATABASE

FMODB ID: GN9G1

Calculation Name: 4I0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CJF7

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	463
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8756863.279789
FMO2-HF: Nuclear repulsion	8576383.156839
FMO2-HF: Total energy	-180480.12295
FMO2-MP2: Total energy	-181003.914568

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
182.411	184.781	0.014	-0.873	-1.512	0.006

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.963 / q_NPA : -0.991

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	5	THR	0	0.010	0.004	3.332	-0.750	0.974	0.002	-0.686	-1.040	0.005
4	A	6	ALA	0	0.008	0.006	5.838	-2.639	-2.639	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.059	-0.027	9.507	0.964	0.964	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.008	-0.005	11.713	-0.791	-0.791	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.045	-0.027	15.128	-0.246	-0.246	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.025	-0.013	18.044	-0.656	-0.656	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.887	-0.944	20.076	13.231	13.231	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.036	-0.013	22.464	0.253	0.253	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.053	-0.013	23.347	-0.482	-0.482	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.018	-0.004	26.465	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.005	0.014	27.721	-0.240	-0.240	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.035	-0.018	31.315	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.882	-0.950	34.774	8.398	8.398	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.004	0.009	36.334	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.047	-0.030	33.406	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.030	-0.012	30.788	0.093	0.093	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.930	-0.978	34.391	7.952	7.952	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.052	-0.020	37.825	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.049	-0.043	32.446	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.066	0.045	35.711	0.074	0.074	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.970	-0.965	36.491	7.444	7.444	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.912	-1.004	35.451	8.994	8.994	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.930	-0.986	35.624	8.777	8.777	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.039	0.000	39.161	-0.240	-0.240	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.125	-0.064	40.197	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.069	0.055	36.806	0.150	0.150	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-1.003	-1.022	36.154	8.410	8.410	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.015	-0.042	35.741	0.180	0.180	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.027	0.025	29.975	0.168	0.168	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.013	0.006	29.418	-0.150	-0.150	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.886	0.939	28.744	-9.233	-9.233	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.040	0.002	27.749	-0.339	-0.339	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.881	0.948	25.149	-11.538	-11.538	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.003	-0.005	22.103	-0.485	-0.485	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.026	-0.009	26.825	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.007	-0.008	28.289	0.187	0.187	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.017	0.007	29.368	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.913	0.936	30.338	-9.549	-9.549	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.046	-0.036	32.304	-0.235	-0.235	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.004	0.019	29.367	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.009	0.008	30.394	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.025	0.026	27.600	0.368	0.368	0.000	0.000	0.000	0.000
45	A	47	CYS	0	-0.090	-0.032	29.507	-0.416	-0.416	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.055	0.025	28.533	0.384	0.384	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.008	-0.015	31.903	-0.368	-0.368	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.010	0.017	33.405	0.323	0.323	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.116	0.064	35.709	-0.223	-0.223	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.014	0.007	38.952	0.065	0.065	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.046	-0.032	38.337	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.015	0.007	35.599	0.278	0.278	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.714	-0.825	34.473	8.207	8.207	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.018	-0.018	34.052	0.286	0.286	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.041	0.020	29.961	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.000	-0.004	30.411	0.451	0.451	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.015	-0.013	26.419	0.325	0.325	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.007	-0.017	24.752	0.487	0.487	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.059	-0.058	26.707	0.295	0.295	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.049	0.038	29.073	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.888	-0.926	29.746	8.863	8.863	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.836	0.878	33.470	-8.026	-8.026	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.063	-0.039	34.042	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.041	-0.034	37.468	-0.273	-0.273	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.008	0.011	38.081	0.240	0.240	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.098	-0.063	40.258	-0.297	-0.297	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.978	1.006	41.412	-7.227	-7.227	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.027	-0.014	40.328	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.019	-0.021	44.940	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.022	0.020	48.126	0.052	0.052	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.001	-0.004	49.303	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.069	-0.039	51.483	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.972	-0.979	52.585	5.792	5.792	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.000	-0.018	48.802	0.025	0.025	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.068	-0.016	44.524	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.056	0.043	43.597	0.066	0.066	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.009	-0.001	37.829	0.140	0.140	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.015	-0.010	36.336	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.011	0.008	35.137	0.313	0.313	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.024	-0.005	34.405	0.330	0.330	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.040	0.011	33.421	-0.287	-0.287	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.818	0.899	31.384	-9.247	-9.247	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.799	-0.894	32.765	9.098	9.098	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.009	-0.005	35.327	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.029	0.018	38.376	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.042	0.034	40.669	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.012	0.004	44.250	0.025	0.025	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.875	0.928	45.243	-6.455	-6.455	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.944	0.983	44.575	-6.514	-6.514	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.031	0.014	38.221	0.125	0.125	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.021	-0.002	39.974	-0.124	-0.124	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.012	0.001	35.402	0.263	0.263	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.022	-0.004	38.197	-0.248	-0.248	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.023	-0.001	37.794	0.297	0.297	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.012	0.008	38.620	-0.236	-0.236	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.016	-0.017	39.395	0.231	0.231	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.921	-0.959	39.599	7.984	7.984	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.887	-0.977	42.414	6.854	6.854	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.005	0.005	45.859	0.044	0.044	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.921	-0.946	47.856	6.188	6.188	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.004	-0.021	47.243	0.025	0.025	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.026	0.003	43.860	0.270	0.270	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.044	0.039	44.652	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.052	-0.007	41.858	0.242	0.242	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.017	0.000	43.080	-0.230	-0.230	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.021	-0.012	42.621	0.200	0.200	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.012	-0.020	40.413	-0.226	-0.226	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.846	-0.938	42.050	7.138	7.138	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.025	-0.012	37.294	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.048	-0.009	41.653	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.055	-0.037	44.386	-0.114	-0.114	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.003	0.022	43.213	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.921	0.966	44.472	-6.679	-6.679	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.016	0.026	44.997	0.127	0.127	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.064	-0.033	46.682	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.885	0.943	47.932	-6.310	-6.310	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.027	0.015	47.482	0.193	0.193	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.000	0.012	47.533	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.075	0.034	48.115	0.189	0.189	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.077	-0.037	43.934	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.025	-0.010	47.800	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.011	-0.014	46.334	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.900	0.934	42.471	-7.281	-7.281	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.007	-0.017	39.056	0.125	0.125	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.017	-0.028	36.148	0.034	0.034	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.003	-0.001	34.470	0.312	0.312	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.012	0.007	35.822	-0.283	-0.283	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.783	-0.880	33.731	9.711	9.711	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.012	0.021	35.974	-0.306	-0.306	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.022	-0.010	37.935	0.137	0.137	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.047	-0.034	40.320	0.046	0.046	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.006	-0.018	41.618	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.002	0.012	43.576	-0.182	-0.182	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.093	0.050	47.096	0.072	0.072	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.003	0.013	49.993	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.043	-0.024	51.896	0.080	0.080	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.010	-0.024	48.563	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.024	-0.004	48.196	0.051	0.051	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.036	-0.019	44.948	0.033	0.033	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.103	0.071	44.871	0.109	0.109	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.071	-0.042	46.977	0.034	0.034	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.024	0.022	41.709	-0.216	-0.216	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.064	0.043	42.808	0.055	0.055	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.074	0.071	46.256	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.045	-0.045	48.940	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.001	-0.025	51.876	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.044	0.018	45.472	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.795	0.910	49.213	-6.237	-6.237	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.043	-0.019	50.815	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.038	0.000	49.086	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.033	-0.027	50.077	0.007	0.007	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.002	0.017	45.853	0.024	0.024	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.010	0.006	43.874	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.022	0.016	41.641	0.211	0.211	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.012	0.006	39.461	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.000	-0.006	40.082	0.194	0.194	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.005	-0.002	37.067	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.023	0.002	40.181	0.090	0.090	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.768	-0.872	39.890	7.754	7.754	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.012	-0.004	40.868	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.029	0.016	41.239	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.040	-0.006	42.280	0.032	0.032	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.029	0.017	41.003	0.178	0.178	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.030	-0.019	43.400	-0.235	-0.235	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.011	-0.007	42.907	0.179	0.179	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.040	0.006	45.410	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.731	-0.850	46.666	6.300	6.300	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.008	-0.001	43.685	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.005	-0.009	48.267	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.029	-0.016	45.847	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.817	-0.906	50.432	5.856	5.856	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.842	-0.922	53.724	5.504	5.504	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.076	-0.054	53.069	0.106	0.106	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.092	-0.035	55.405	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	177	CYS	0	0.001	0.014	54.697	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.059	-0.029	52.911	0.149	0.149	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.002	0.001	51.609	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.028	-0.003	49.803	0.133	0.133	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.714	-0.881	46.854	6.721	6.721	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.048	-0.008	48.927	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.969	-0.981	52.060	5.697	5.697	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.031	-0.004	50.387	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.031	0.028	52.238	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.887	-0.930	52.654	5.891	5.891	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.010	-0.023	48.821	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.875	-0.933	53.435	5.340	5.340	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.026	-0.023	51.309	0.079	0.079	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.004	-0.003	53.389	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.023	-0.016	52.515	0.150	0.150	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.017	-0.018	50.974	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.039	-0.025	48.428	0.035	0.035	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.010	0.034	52.636	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.027	0.003	55.613	0.076	0.076	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.945	-0.992	58.318	4.980	4.980	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.000	0.011	54.668	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.002	0.010	57.895	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.039	0.019	59.807	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.038	-0.017	58.398	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.783	0.856	53.187	-5.858	-5.858	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.911	-0.946	58.486	5.205	5.205	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.778	0.891	61.015	-5.243	-5.243	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.011	-0.007	56.446	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	205	MET	0	0.039	0.019	56.013	0.035	0.035	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.895	0.956	59.288	-4.953	-4.953	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.968	-0.987	61.600	5.029	5.029	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.008	0.010	59.247	0.017	0.017	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.924	0.975	56.150	-5.446	-5.446	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.013	-0.015	50.371	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.012	-0.006	53.092	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	212	CYS	0	-0.011	0.001	49.254	0.175	0.175	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.025	-0.010	49.063	-0.133	-0.133	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.055	0.025	47.642	0.250	0.250	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.027	-0.006	43.525	-0.159	-0.159	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.003	-0.005	47.459	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.003	-0.017	43.621	0.117	0.117	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.052	-0.020	44.307	-0.089	-0.089	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.038	0.026	44.638	0.108	0.108	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.048	-0.032	44.894	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.046	-0.008	38.457	0.051	0.051	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.032	0.028	37.660	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.026	-0.011	36.038	0.191	0.191	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.011	-0.011	31.519	-0.155	-0.155	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.008	0.015	29.501	0.344	0.344	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.046	-0.032	32.120	-0.292	-0.292	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.054	-0.014	30.889	0.245	0.245	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.029	-0.058	32.951	-0.195	-0.195	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.009	0.024	30.540	0.215	0.215	0.000	0.000	0.000	0.000
228	A	230	ASN	0	0.013	-0.025	33.502	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.811	0.894	31.862	-9.609	-9.609	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.041	0.014	33.548	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.002	0.023	36.288	-0.168	-0.168	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.017	0.004	35.430	0.020	0.020	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.013	-0.006	36.097	0.166	0.166	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.017	0.005	32.494	-0.118	-0.118	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.004	-0.013	34.462	0.037	0.037	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.046	0.023	32.190	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.008	-0.002	33.208	-0.198	-0.198	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.028	-0.002	33.185	0.266	0.266	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.861	-0.960	33.741	8.878	8.878	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.072	0.037	31.478	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	243	TYR	0	-0.099	-0.029	32.268	0.099	0.099	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.027	0.019	30.654	0.093	0.093	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.067	-0.036	34.070	-0.215	-0.215	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.018	0.026	33.223	0.165	0.165	0.000	0.000	0.000	0.000
245	A	247	TRP	0	0.008	0.001	37.246	-0.339	-0.339	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.053	0.050	39.913	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	MET	0	0.022	0.013	40.504	-0.220	-0.220	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.829	0.889	43.093	-6.707	-6.707	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.031	-0.034	45.351	-0.179	-0.179	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.032	-0.018	44.712	-0.158	-0.158	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.918	0.966	45.518	-6.486	-6.486	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.959	0.989	40.932	-7.435	-7.435	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.892	-0.951	39.941	7.680	7.680	0.000	0.000	0.000	0.000
254	A	256	TYR	0	0.000	-0.071	33.619	0.023	0.023	0.000	0.000	0.000	0.000
255	A	257	TYR	0	-0.033	-0.042	37.665	-0.133	-0.133	0.000	0.000	0.000	0.000
256	A	258	THR	0	0.051	0.101	33.853	-0.166	-0.166	0.000	0.000	0.000	0.000
257	A	259	GLN	0	-0.059	-0.025	33.116	0.087	0.087	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.003	0.002	27.825	0.030	0.030	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.893	-0.958	27.544	11.206	11.206	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.036	-0.002	27.180	0.135	0.135	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.028	-0.001	27.810	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.883	0.929	31.492	-8.747	-8.747	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.015	0.015	26.946	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.041	0.020	29.728	-0.077	-0.077	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.023	0.007	28.400	0.480	0.480	0.000	0.000	0.000	0.000
266	A	268	HIS	0	-0.006	0.009	24.496	-0.453	-0.453	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.020	0.002	24.147	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.013	-0.007	25.903	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.017	0.013	23.118	0.061	0.061	0.000	0.000	0.000	0.000
270	A	272	PHE	0	0.019	0.003	25.180	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	273	GLN	0	0.034	0.021	20.493	0.711	0.711	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.752	-0.842	25.624	9.345	9.345	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.013	0.007	25.741	0.341	0.341	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.916	-0.965	26.073	10.992	10.992	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.055	-0.020	27.970	-0.532	-0.532	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.704	-0.831	29.415	10.235	10.235	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.068	-0.022	31.403	-0.286	-0.286	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.858	0.920	34.145	-8.808	-8.808	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.003	0.006	34.789	0.030	0.030	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.004	0.011	30.714	-0.143	-0.143	0.000	0.000	0.000	0.000
281	A	283	CYS	0	-0.078	-0.025	29.336	0.073	0.073	0.000	0.000	0.000	0.000
282	A	284	TYR	0	0.018	-0.011	25.639	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.022	-0.010	27.156	-0.100	-0.100	0.000	0.000	0.000	0.000
284	A	286	TRP	0	0.006	0.008	19.165	0.038	0.038	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.017	-0.015	24.543	-0.398	-0.398	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.010	-0.002	21.713	0.381	0.381	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.045	-0.016	23.971	-0.370	-0.370	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.015	-0.028	23.686	0.705	0.705	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.002	-0.011	25.197	-0.382	-0.382	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.023	0.037	23.171	0.265	0.265	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.921	-0.949	25.753	11.251	11.251	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.082	-0.039	28.904	-0.300	-0.300	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.940	-0.976	27.895	10.767	10.767	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.032	0.001	24.500	0.311	0.311	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.879	-0.942	22.728	13.207	13.207	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.036	-0.017	22.973	0.353	0.353	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.030	-0.016	17.941	-0.173	-0.173	0.000	0.000	0.000	0.000
298	A	300	SER	0	0.037	0.033	20.081	0.488	0.488	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.045	-0.018	16.655	-0.562	-0.562	0.000	0.000	0.000	0.000
300	A	302	HIS	1	0.815	0.878	21.061	-12.811	-12.811	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.006	0.013	22.110	-0.284	-0.284	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.011	0.006	24.373	-0.301	-0.301	0.000	0.000	0.000	0.000
303	A	305	GLN	0	0.029	-0.002	28.148	-0.164	-0.164	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.019	-0.017	29.542	-0.350	-0.350	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.014	0.014	32.773	0.075	0.075	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.024	-0.027	34.202	-0.231	-0.231	0.000	0.000	0.000	0.000
307	A	309	GLY	0	0.046	0.029	38.053	0.030	0.030	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.940	-0.966	40.764	7.166	7.166	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.805	0.911	33.948	-8.708	-8.708	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.969	0.989	40.074	-6.991	-6.991	0.000	0.000	0.000	0.000
311	A	313	CYS	0	-0.012	-0.005	41.298	0.170	0.170	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.029	-0.018	41.449	-0.267	-0.267	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.006	-0.003	44.377	0.034	0.034	0.000	0.000	0.000	0.000
314	A	316	SER	0	-0.027	-0.020	42.542	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.006	0.006	41.982	0.059	0.059	0.000	0.000	0.000	0.000
316	A	318	GLN	0	0.007	0.005	36.381	0.316	0.316	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.008	0.001	35.838	-0.233	-0.233	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.035	-0.013	37.320	0.158	0.158	0.000	0.000	0.000	0.000
319	A	321	TYR	0	-0.045	-0.048	32.375	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.972	-0.994	37.828	7.062	7.062	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.022	0.007	41.038	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.036	-0.004	35.907	0.076	0.076	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.932	-0.987	38.776	7.548	7.548	0.000	0.000	0.000	0.000
324	A	326	TYR	0	-0.073	-0.054	32.779	-0.250	-0.250	0.000	0.000	0.000	0.000
325	A	327	CYS	0	-0.045	-0.021	33.079	0.210	0.210	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.932	-0.962	31.800	9.609	9.609	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.720	-0.828	26.059	12.252	12.252	0.000	0.000	0.000	0.000
328	A	330	ARG	1	0.903	0.949	26.294	-11.169	-11.169	0.000	0.000	0.000	0.000
329	A	331	TYR	0	-0.008	0.010	16.190	0.606	0.606	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.036	0.031	21.928	-0.298	-0.298	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.040	-0.018	14.344	0.685	0.685	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.876	-0.938	18.729	14.659	14.659	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.072	-0.051	14.181	1.214	1.214	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.028	-0.014	16.343	0.931	0.931	0.000	0.000	0.000	0.000
335	A	337	GLY	0	0.026	0.031	19.067	-0.855	-0.855	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.004	-0.002	21.616	-0.328	-0.328	0.000	0.000	0.000	0.000
337	A	347	SER	0	-0.002	-0.038	16.990	0.620	0.620	0.000	0.000	0.000	0.000
338	A	348	ASN	0	0.034	0.045	19.516	-0.986	-0.986	0.000	0.000	0.000	0.000
339	A	349	THR	0	-0.013	-0.001	17.561	1.432	1.432	0.000	0.000	0.000	0.000
340	A	350	LYS	1	0.948	0.987	19.180	-15.302	-15.302	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.007	-0.014	18.511	1.005	1.005	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.050	-0.034	16.696	-0.555	-0.555	0.000	0.000	0.000	0.000
343	A	353	GLY	0	0.044	0.018	19.052	-0.823	-0.823	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.059	-0.020	19.032	0.631	0.631	0.000	0.000	0.000	0.000
345	A	355	GLN	0	0.045	0.030	19.779	-0.306	-0.306	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.004	-0.014	20.095	0.859	0.859	0.000	0.000	0.000	0.000
347	A	357	ILE	0	-0.033	-0.007	18.801	-0.389	-0.389	0.000	0.000	0.000	0.000
348	A	358	GLU	-1	-0.805	-0.890	22.114	11.874	11.874	0.000	0.000	0.000	0.000
349	A	359	ARG	1	0.826	0.899	20.914	-13.361	-13.361	0.000	0.000	0.000	0.000
350	A	360	PHE	0	-0.009	0.002	26.009	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	361	PRO	0	-0.026	0.003	29.235	-0.201	-0.201	0.000	0.000	0.000	0.000
352	A	374	LEU	0	-0.044	-0.038	34.514	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	375	SER	0	-0.029	-0.024	30.033	-0.087	-0.087	0.000	0.000	0.000	0.000
354	A	376	PRO	0	-0.002	0.002	26.294	-0.154	-0.154	0.000	0.000	0.000	0.000
355	A	377	ASP	-1	-0.831	-0.934	26.192	11.450	11.450	0.000	0.000	0.000	0.000
356	A	378	THR	0	-0.104	-0.036	20.550	0.746	0.746	0.000	0.000	0.000	0.000
357	A	379	SER	0	0.000	-0.024	21.758	-0.169	-0.169	0.000	0.000	0.000	0.000
358	A	380	VAL	0	-0.024	-0.019	17.055	0.467	0.467	0.000	0.000	0.000	0.000
359	A	381	SER	0	0.012	0.007	18.121	-0.440	-0.440	0.000	0.000	0.000	0.000
360	A	382	VAL	0	-0.026	-0.020	14.521	1.065	1.065	0.000	0.000	0.000	0.000
361	A	383	PHE	0	0.020	0.004	15.099	-1.098	-1.098	0.000	0.000	0.000	0.000
362	A	384	THR	0	0.038	0.009	14.180	2.011	2.011	0.000	0.000	0.000	0.000
363	A	385	TRP	0	0.005	0.012	11.388	-1.290	-1.290	0.000	0.000	0.000	0.000
364	A	386	GLN	0	-0.014	-0.020	14.442	1.390	1.390	0.000	0.000	0.000	0.000
365	A	387	VAL	0	0.022	0.010	13.881	-0.903	-0.903	0.000	0.000	0.000	0.000
366	A	388	ASN	0	0.006	-0.001	15.293	1.004	1.004	0.000	0.000	0.000	0.000
367	A	389	ILE	0	0.036	0.029	14.263	-0.400	-0.400	0.000	0.000	0.000	0.000
368	A	390	TYR	0	0.020	0.008	18.166	-0.413	-0.413	0.000	0.000	0.000	0.000
369	A	391	GLY	0	-0.021	-0.017	20.854	0.221	0.221	0.000	0.000	0.000	0.000
370	A	392	GLN	0	-0.016	-0.011	13.812	-0.557	-0.557	0.000	0.000	0.000	0.000
371	A	393	GLY	0	-0.036	-0.009	18.742	-0.032	-0.032	0.000	0.000	0.000	0.000
372	A	394	LYS	1	0.915	0.952	15.095	-17.744	-17.744	0.000	0.000	0.000	0.000
373	A	395	PRO	0	-0.011	0.011	14.936	0.822	0.822	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.019	0.017	9.948	0.741	0.741	0.000	0.000	0.000	0.000
375	A	397	VAL	0	-0.010	-0.014	11.481	-1.757	-1.757	0.000	0.000	0.000	0.000
376	A	398	TYR	0	-0.031	-0.001	7.544	1.716	1.716	0.000	0.000	0.000	0.000
377	A	399	LEU	0	0.033	0.026	9.781	-2.530	-2.530	0.000	0.000	0.000	0.000
378	A	400	GLY	0	0.015	-0.006	9.722	2.660	2.660	0.000	0.000	0.000	0.000
379	A	401	LEU	0	-0.053	-0.015	11.258	-2.049	-2.049	0.000	0.000	0.000	0.000
380	A	402	PHE	0	0.027	0.013	13.023	1.063	1.063	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.825	-0.932	15.677	15.115	15.115	0.000	0.000	0.000	0.000
382	A	404	ILE	0	0.023	0.015	17.614	0.052	0.052	0.000	0.000	0.000	0.000
383	A	405	ASN	0	0.087	0.041	21.001	-0.693	-0.693	0.000	0.000	0.000	0.000
384	A	406	ARG	1	0.794	0.889	16.455	-16.630	-16.630	0.000	0.000	0.000	0.000
385	A	407	TRP	0	-0.014	0.003	19.113	-0.059	-0.059	0.000	0.000	0.000	0.000
386	A	408	TYR	0	-0.019	-0.051	20.013	-0.323	-0.323	0.000	0.000	0.000	0.000
387	A	409	HIS	0	-0.030	-0.007	18.842	-0.587	-0.587	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.067	-0.033	18.205	-0.148	-0.148	0.000	0.000	0.000	0.000
389	A	411	GLN	0	-0.112	-0.062	20.225	-0.412	-0.412	0.000	0.000	0.000	0.000
390	A	412	MET	0	-0.061	-0.013	23.013	-0.479	-0.479	0.000	0.000	0.000	0.000
391	A	413	PRO	0	-0.050	-0.010	19.229	-0.425	-0.425	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.812	-0.929	22.102	13.256	13.256	0.000	0.000	0.000	0.000
393	A	415	SER	0	-0.021	-0.007	20.078	0.139	0.139	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.020	0.000	13.649	0.298	0.298	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.949	0.972	17.024	-16.171	-16.171	0.000	0.000	0.000	0.000
396	A	418	SER	0	0.040	0.000	16.646	1.033	1.033	0.000	0.000	0.000	0.000
397	A	419	GLY	0	-0.072	-0.026	14.749	-0.235	-0.235	0.000	0.000	0.000	0.000
398	A	420	GLU	-1	-0.862	-0.925	12.701	22.617	22.617	0.000	0.000	0.000	0.000
399	A	421	SER	0	0.037	0.015	7.692	-0.152	-0.152	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.057	0.018	9.282	0.293	0.293	0.000	0.000	0.000	0.000
401	A	423	HIS	0	-0.011	-0.005	3.665	-4.602	-3.991	0.013	-0.183	-0.442	0.001
402	A	424	ASN	0	-0.090	-0.044	5.452	3.218	3.218	0.000	0.000	0.000	0.000
403	A	425	CYS	0	-0.002	0.020	7.883	-3.555	-3.555	0.000	0.000	0.000	0.000
404	A	426	SER	0	-0.030	-0.025	11.047	0.336	0.336	0.000	0.000	0.000	0.000
405	A	427	TYR	0	0.029	-0.019	13.203	-0.682	-0.682	0.000	0.000	0.000	0.000
406	A	428	PHE	0	0.016	-0.002	10.257	-1.171	-1.171	0.000	0.000	0.000	0.000
407	A	429	ALA	0	-0.031	0.012	8.523	1.891	1.891	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.005	0.001	5.934	-2.570	-2.570	0.000	0.000	0.000	0.000
409	A	431	TRP	0	0.021	0.007	5.045	6.704	6.739	-0.001	-0.004	-0.030	0.000
410	A	432	SER	0	0.023	0.023	5.744	-2.711	-2.711	0.000	0.000	0.000	0.000
411	A	433	LEU	0	0.025	-0.022	7.256	-1.165	-1.165	0.000	0.000	0.000	0.000
412	A	434	ASP	-1	-0.777	-0.906	8.547	28.934	28.934	0.000	0.000	0.000	0.000
413	A	435	SER	0	-0.046	-0.025	9.274	-1.721	-1.721	0.000	0.000	0.000	0.000
414	A	436	VAL	0	0.047	0.012	11.312	-1.828	-1.828	0.000	0.000	0.000	0.000
415	A	437	VAL	0	0.009	0.032	13.519	-1.624	-1.624	0.000	0.000	0.000	0.000
416	A	438	SER	0	-0.078	-0.047	12.786	-1.435	-1.435	0.000	0.000	0.000	0.000
417	A	439	ARG	1	0.847	0.931	15.365	-15.828	-15.828	0.000	0.000	0.000	0.000
418	A	440	THR	0	-0.013	-0.020	17.285	-0.989	-0.989	0.000	0.000	0.000	0.000
419	A	441	SER	0	-0.006	0.030	18.644	-0.504	-0.504	0.000	0.000	0.000	0.000
420	A	442	PRO	0	-0.086	-0.049	20.497	-0.206	-0.206	0.000	0.000	0.000	0.000
421	A	443	HIS	0	0.017	0.008	22.574	-0.671	-0.671	0.000	0.000	0.000	0.000
422	A	444	HIS	0	-0.059	-0.018	21.340	0.643	0.643	0.000	0.000	0.000	0.000
423	A	445	ILE	0	0.000	-0.013	16.565	-0.274	-0.274	0.000	0.000	0.000	0.000
424	A	446	LEU	0	-0.056	-0.036	20.882	-0.046	-0.046	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.790	-0.906	21.515	13.238	13.238	0.000	0.000	0.000	0.000
426	A	448	ILE	0	-0.073	-0.040	15.614	0.467	0.467	0.000	0.000	0.000	0.000
427	A	449	LEU	0	-0.002	0.024	19.404	-0.219	-0.219	0.000	0.000	0.000	0.000
428	A	450	VAL	0	-0.001	-0.001	16.174	0.383	0.383	0.000	0.000	0.000	0.000
429	A	451	HIS	0	-0.003	-0.013	18.915	-1.156	-1.156	0.000	0.000	0.000	0.000
430	A	452	GLU	-1	-0.850	-0.910	20.767	12.151	12.151	0.000	0.000	0.000	0.000
431	A	453	ARG	1	0.869	0.919	22.317	-10.999	-10.999	0.000	0.000	0.000	0.000
432	A	454	SER	0	-0.040	-0.028	19.382	0.064	0.064	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.016	0.031	16.367	0.460	0.460	0.000	0.000	0.000	0.000
434	A	456	ASN	0	0.030	0.020	17.465	-1.162	-1.162	0.000	0.000	0.000	0.000
435	A	457	ARG	1	0.932	0.998	14.717	-16.687	-16.687	0.000	0.000	0.000	0.000
436	A	466	PRO	0	0.053	0.016	17.132	-0.324	-0.324	0.000	0.000	0.000	0.000
437	A	467	GLU	-1	-0.829	-0.896	17.580	15.007	15.007	0.000	0.000	0.000	0.000
438	A	468	GLN	0	-0.003	-0.012	13.386	0.461	0.461	0.000	0.000	0.000	0.000
439	A	469	PHE	0	-0.002	-0.001	13.601	1.265	1.265	0.000	0.000	0.000	0.000
440	A	470	PHE	0	-0.028	0.009	14.589	0.412	0.412	0.000	0.000	0.000	0.000
441	A	471	ASN	0	0.060	0.019	11.682	-1.581	-1.581	0.000	0.000	0.000	0.000
442	A	472	PRO	0	0.007	0.003	12.016	0.039	0.039	0.000	0.000	0.000	0.000
443	A	473	SER	0	0.007	0.003	7.496	1.579	1.579	0.000	0.000	0.000	0.000
444	A	474	THR	0	-0.072	-0.051	9.020	0.924	0.924	0.000	0.000	0.000	0.000
445	A	475	PHE	0	-0.069	-0.021	11.425	-1.527	-1.527	0.000	0.000	0.000	0.000
446	A	476	ASN	0	0.012	0.003	11.926	2.493	2.493	0.000	0.000	0.000	0.000
447	A	477	PHE	0	-0.026	-0.030	11.538	-1.119	-1.119	0.000	0.000	0.000	0.000
448	A	478	ASP	-1	-0.815	-0.861	14.922	16.792	16.792	0.000	0.000	0.000	0.000
449	A	479	ALA	0	-0.013	-0.027	15.956	-0.227	-0.227	0.000	0.000	0.000	0.000
450	A	480	THR	0	-0.022	-0.012	17.869	-0.100	-0.100	0.000	0.000	0.000	0.000
451	A	481	CYS	0	-0.053	-0.007	17.186	0.453	0.453	0.000	0.000	0.000	0.000
452	A	482	LEU	0	0.002	0.008	19.883	-0.509	-0.509	0.000	0.000	0.000	0.000
453	A	483	LEU	0	-0.010	-0.011	20.027	0.530	0.530	0.000	0.000	0.000	0.000
454	A	484	ASP	-1	-0.804	-0.919	23.780	11.868	11.868	0.000	0.000	0.000	0.000
455	A	485	SER	0	0.024	0.000	26.062	-0.391	-0.391	0.000	0.000	0.000	0.000
456	A	486	GLY	0	0.055	0.005	26.440	-0.331	-0.331	0.000	0.000	0.000	0.000
457	A	487	VAL	0	-0.035	0.010	23.586	0.338	0.338	0.000	0.000	0.000	0.000
458	A	488	ILE	0	-0.035	-0.020	18.482	-0.066	-0.066	0.000	0.000	0.000	0.000
459	A	489	HIS	0	0.002	0.030	19.413	0.786	0.786	0.000	0.000	0.000	0.000
460	A	490	VAL	0	0.005	-0.005	13.825	0.604	0.604	0.000	0.000	0.000	0.000
461	A	491	THR	0	-0.021	-0.044	13.611	-1.002	-1.002	0.000	0.000	0.000	0.000
462	A	492	CYS	0	-0.075	-0.025	10.239	1.697	1.697	0.000	0.000	0.000	0.000
463	A	493	ALA	0	0.047	0.024	8.604	-0.566	-0.566	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)