FMO DATABASE

FMODB ID: G5LN1

Calculation Name: 1YIF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YIF

Chain ID: A

ChEMBL ID:

UniProt ID: P94489

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	532
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11902201.730662
FMO2-HF: Nuclear repulsion	11689309.849418
FMO2-HF: Total energy	-212891.881244
FMO2-MP2: Total energy	-213522.160436

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-355.126	-353.329	29.342	-15.527	-15.61	-0.153

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.906

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	THR	0	-0.018	-0.021	3.825	-0.850	0.941	-0.013	-0.860	-0.917	0.004
4	A	5	ASN	0	-0.085	-0.016	5.711	3.904	3.904	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.039	-0.047	9.060	0.342	0.342	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.029	0.021	8.635	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.050	-0.010	11.208	0.637	0.637	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.927	0.953	10.697	21.363	21.363	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.010	0.005	16.402	0.559	0.559	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.002	-0.003	19.857	-0.322	-0.322	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.026	0.006	18.898	0.423	0.423	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.029	0.027	19.531	-0.731	-0.731	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.749	-0.845	21.774	-11.644	-11.644	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.038	0.037	17.195	0.211	0.211	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.016	0.035	19.484	0.029	0.029	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.011	-0.019	13.325	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.071	-0.009	17.759	0.564	0.564	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.878	0.921	15.803	16.216	16.216	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.004	-0.001	18.539	0.791	0.791	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.006	0.004	20.078	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.906	-0.965	15.614	-17.889	-17.889	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.858	-0.892	15.300	-16.783	-16.783	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.008	-0.005	12.967	0.319	0.319	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.023	-0.010	15.515	0.089	0.089	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.006	0.007	13.598	-0.180	-0.180	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.023	-0.001	18.117	0.259	0.259	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.014	0.006	19.663	-0.227	-0.227	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.010	-0.040	22.587	0.371	0.371	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.013	0.003	25.404	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.024	-0.025	26.700	0.172	0.172	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.782	-0.904	31.153	-8.795	-8.795	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.008	0.000	29.616	0.262	0.262	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.019	0.013	31.391	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.026	-0.002	29.564	0.023	0.023	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.014	-0.007	29.651	-0.266	-0.266	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.030	-0.032	25.345	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.029	0.036	22.174	0.449	0.449	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.009	-0.009	20.581	-0.330	-0.330	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.003	-0.001	16.294	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.007	-0.018	16.352	0.010	0.010	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.025	-0.016	10.447	-0.975	-0.975	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.872	0.921	11.432	18.062	18.062	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.705	-0.848	6.608	-28.619	-28.619	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.027	-0.009	6.663	-2.981	-2.981	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.004	0.010	3.240	-1.490	-1.009	0.041	-0.139	-0.382	-0.001
46	A	47	ASN	0	-0.056	-0.037	6.208	2.526	2.526	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.011	-0.007	9.290	2.056	2.056	0.000	0.000	0.000	0.000
48	A	49	HIS	1	0.839	0.911	12.668	16.246	16.246	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.023	0.022	16.321	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.036	-0.028	19.152	0.222	0.222	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.019	-0.010	21.769	0.505	0.505	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.045	0.015	24.424	-0.272	-0.272	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.024	-0.009	26.243	0.385	0.385	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.029	0.000	29.391	0.333	0.333	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.013	0.008	30.154	0.231	0.231	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.769	0.874	34.074	8.404	8.404	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.035	0.005	37.628	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.095	-0.068	40.138	0.040	0.040	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.008	0.006	34.128	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.017	-0.001	33.234	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.782	-0.873	37.269	-7.055	-7.055	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.076	-0.017	33.648	0.023	0.023	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.864	0.923	39.309	6.885	6.885	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.013	0.008	42.182	0.112	0.112	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.038	-0.001	37.340	0.228	0.228	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.051	0.036	38.534	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.001	-0.028	35.727	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.027	0.001	32.069	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.027	0.034	33.402	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.027	-0.031	33.722	-0.204	-0.204	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.035	-0.020	29.150	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.002	0.001	29.646	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.023	0.006	26.072	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.050	0.003	24.343	0.372	0.372	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.051	0.015	24.746	-0.303	-0.303	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.008	0.009	21.247	0.466	0.466	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.034	0.015	23.062	-0.307	-0.307	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.011	-0.004	23.472	0.225	0.225	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.002	-0.027	25.310	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.856	-0.896	28.242	-9.418	-9.418	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.006	0.013	28.886	0.258	0.258	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.898	0.977	28.860	9.144	9.144	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.025	0.004	22.147	-0.318	-0.318	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.104	-0.073	27.293	0.705	0.705	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.012	0.011	26.464	-0.390	-0.390	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.004	-0.003	28.639	0.473	0.473	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.006	-0.029	29.203	-0.338	-0.338	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.006	-0.019	31.371	0.203	0.203	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.806	-0.895	33.638	-7.999	-7.999	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.055	-0.030	34.453	0.271	0.271	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.781	0.863	37.163	7.591	7.591	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.010	0.006	40.243	0.104	0.104	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.034	0.006	35.985	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.843	-0.923	37.964	-7.786	-7.786	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.025	-0.003	40.697	0.141	0.141	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.011	-0.006	41.952	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.008	0.008	42.880	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.921	0.976	36.291	7.972	7.972	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.896	-0.940	39.310	-7.108	-7.108	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.005	0.003	36.965	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	102	HIS	1	0.828	0.901	38.172	7.546	7.546	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.032	0.023	34.774	-0.318	-0.318	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.027	-0.026	34.884	0.425	0.425	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.012	0.012	32.354	-0.291	-0.291	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.008	0.019	31.367	0.275	0.275	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.011	-0.017	31.228	-0.270	-0.270	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.036	0.029	29.383	0.300	0.300	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.904	-0.940	29.194	-9.399	-9.399	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.030	-0.023	26.748	-0.342	-0.342	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.022	-0.001	21.972	0.217	0.217	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.016	-0.015	25.086	0.122	0.122	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.036	0.038	26.868	0.229	0.229	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.905	-0.968	30.334	-8.542	-8.542	0.000	0.000	0.000	0.000
114	A	115	TRP	0	-0.036	-0.014	26.312	0.137	0.137	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.043	0.026	33.084	0.199	0.199	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.791	-0.871	36.104	-7.766	-7.766	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.009	0.001	37.075	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.025	0.005	37.229	0.253	0.253	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.918	0.940	38.249	6.754	6.754	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.019	0.031	34.739	0.086	0.086	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.010	-0.013	37.374	0.143	0.143	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.015	-0.016	39.264	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.015	0.012	39.392	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.076	0.042	36.906	0.076	0.076	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.023	0.018	31.530	0.103	0.103	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.780	-0.909	28.665	-10.361	-10.361	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.010	-0.014	30.089	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.003	-0.035	26.596	-0.298	-0.298	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.029	-0.015	28.561	0.380	0.380	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.003	0.003	27.270	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.033	-0.005	27.186	0.634	0.634	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.719	-0.828	28.538	-10.266	-10.266	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.036	-0.030	28.143	0.129	0.129	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.859	-0.931	30.737	-8.757	-8.757	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.046	-0.018	33.298	0.290	0.290	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.748	0.874	34.714	8.077	8.077	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.820	0.902	31.557	9.278	9.278	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.001	-0.007	32.722	0.475	0.475	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.002	0.004	32.304	-0.265	-0.265	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.007	-0.003	29.153	0.239	0.239	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.025	0.004	32.140	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.031	0.033	32.397	0.203	0.203	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.030	-0.010	34.248	0.195	0.195	0.000	0.000	0.000	0.000
144	A	145	TRP	0	0.020	-0.019	35.818	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.831	-0.891	39.140	-6.721	-6.721	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.036	0.010	42.177	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.718	0.816	44.337	6.834	6.834	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.047	0.012	45.590	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.964	-0.966	46.413	-6.246	-6.246	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.876	0.933	43.672	6.607	6.607	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.016	0.014	38.610	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.060	0.031	38.045	0.017	0.017	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.009	0.008	32.262	0.072	0.072	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.011	-0.001	36.649	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.029	0.023	35.478	0.114	0.114	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.015	-0.008	31.035	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.031	-0.013	34.507	0.225	0.225	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.025	0.018	33.490	-0.207	-0.207	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.031	-0.052	36.243	0.290	0.290	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.817	-0.874	36.975	-8.039	-8.039	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.014	-0.003	35.682	0.252	0.252	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.043	-0.040	37.801	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.817	-0.952	36.511	-8.304	-8.304	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.883	0.944	38.503	7.851	7.851	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.862	-0.908	41.955	-6.788	-6.788	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.036	0.003	39.906	0.134	0.134	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.904	0.955	41.159	6.813	6.813	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.010	0.017	37.379	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.015	-0.005	41.124	0.269	0.269	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.002	0.010	42.618	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.865	0.908	44.216	6.731	6.731	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.027	0.034	40.752	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.911	0.956	39.414	8.069	8.069	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.048	0.018	37.720	-0.181	-0.181	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.032	-0.005	32.912	0.139	0.139	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.002	-0.008	29.775	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.930	-0.978	34.830	-7.788	-7.788	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.001	0.029	31.632	0.043	0.043	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.056	-0.051	29.645	0.159	0.159	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.953	-0.985	31.471	-9.391	-9.391	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.930	0.967	24.649	11.494	11.494	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.860	0.927	30.529	8.695	8.695	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.002	-0.002	30.695	-0.247	-0.247	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.028	-0.012	30.011	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.936	-0.987	27.882	-9.822	-9.822	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.006	0.004	25.081	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.031	0.009	25.910	-0.309	-0.309	0.000	0.000	0.000	0.000
188	A	189	HIS	0	-0.013	-0.023	21.967	-0.414	-0.414	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.009	0.009	25.679	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.040	0.022	20.835	-0.295	-0.295	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.056	-0.023	24.973	0.102	0.102	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.036	-0.009	20.850	-0.263	-0.263	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.020	0.008	24.561	0.101	0.101	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.066	-0.033	26.255	0.515	0.515	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.027	-0.013	27.354	0.509	0.509	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.045	-0.042	27.870	-0.278	-0.278	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.063	-0.081	24.189	0.136	0.136	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.000	-0.003	25.785	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.046	-0.023	20.192	-0.138	-0.138	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.022	0.005	24.581	0.449	0.449	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.014	0.002	24.302	-0.560	-0.560	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.749	-0.852	25.315	-9.766	-9.766	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.041	0.007	26.271	-0.362	-0.362	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.021	0.017	28.565	0.158	0.158	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.019	-0.005	24.747	-0.387	-0.387	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.900	0.967	25.079	9.280	9.280	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.049	-0.014	23.041	-0.588	-0.588	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.894	-0.951	24.603	-10.588	-10.588	0.000	0.000	0.000	0.000
209	A	210	HIS	0	-0.097	-0.005	21.841	0.184	0.184	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.018	0.006	21.866	-0.383	-0.383	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.022	0.007	20.039	0.266	0.266	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.089	-0.049	22.024	-0.337	-0.337	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.001	0.003	21.516	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.020	0.014	24.918	0.192	0.192	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.836	0.927	27.149	10.953	10.953	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.008	-0.014	29.077	0.408	0.408	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.056	0.033	31.640	-0.212	-0.212	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.083	-0.042	33.723	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.071	0.051	32.698	-0.129	-0.129	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.928	-0.961	34.509	-8.258	-8.258	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.014	0.037	35.393	0.049	0.049	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.027	-0.035	36.236	0.233	0.233	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.026	-0.038	30.124	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.885	-0.912	31.063	-10.049	-10.049	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.007	-0.022	28.746	-0.333	-0.333	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.026	0.010	21.296	0.617	0.617	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.024	-0.016	25.693	0.251	0.251	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.916	-0.945	21.985	-13.336	-13.336	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.029	0.029	23.195	-0.874	-0.874	0.000	0.000	0.000	0.000
230	A	231	PRO	0	-0.030	-0.029	22.482	0.346	0.346	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.003	0.001	18.644	-0.245	-0.245	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.018	-0.013	14.961	-0.976	-0.976	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.002	-0.027	18.472	1.063	1.063	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.074	0.038	17.974	-0.581	-0.581	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.043	0.010	19.996	0.218	0.218	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.087	-0.059	20.509	0.920	0.920	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.849	-0.927	18.965	-14.066	-14.066	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.046	-0.031	20.677	-0.468	-0.468	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.007	0.006	20.465	0.082	0.082	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.034	-0.004	14.454	-1.019	-1.019	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.020	-0.013	12.829	0.463	0.463	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.045	-0.001	11.105	0.242	0.242	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.023	-0.001	15.467	0.950	0.950	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.870	0.901	18.819	11.284	11.284	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.080	-0.020	16.186	0.044	0.044	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.085	0.038	18.644	0.250	0.250	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.019	-0.017	19.900	-0.448	-0.448	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.009	-0.011	17.818	-0.305	-0.305	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.025	0.004	17.842	0.408	0.408	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.038	-0.018	16.565	-1.038	-1.038	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.015	-0.005	13.400	0.768	0.768	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.033	-0.014	14.638	-0.394	-0.394	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.013	-0.015	10.381	1.371	1.371	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.018	0.009	12.578	0.648	0.648	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.051	-0.026	9.999	1.379	1.379	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.903	-0.935	12.911	-18.606	-18.606	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.771	-0.844	7.925	-35.875	-35.875	0.000	0.000	0.000	0.000
258	A	259	TRP	0	0.014	-0.003	11.990	1.301	1.301	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.007	-0.039	5.721	-0.971	-0.971	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.017	-0.016	11.867	1.733	1.733	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.018	0.025	13.230	-0.964	-0.964	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.002	-0.012	13.442	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.030	0.029	15.786	-0.588	-0.588	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.051	-0.031	14.334	-0.437	-0.437	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.057	0.024	17.708	0.370	0.370	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.825	0.874	13.913	16.350	16.350	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.011	-0.004	18.439	0.302	0.302	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.046	-0.010	21.194	-0.253	-0.253	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.020	-0.029	22.025	0.263	0.263	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.089	-0.049	26.304	0.032	0.032	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.774	-0.875	29.072	-8.679	-8.679	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.967	-0.960	30.365	-8.799	-8.799	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.893	-0.931	31.293	-8.430	-8.430	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.016	-0.014	30.609	-0.340	-0.340	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.058	0.013	24.151	0.107	0.107	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.032	-0.024	26.899	-0.181	-0.181	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.086	-0.030	29.301	0.088	0.088	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.017	0.010	30.578	-0.076	-0.076	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.829	0.901	22.685	11.523	11.523	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.033	0.026	24.959	-0.451	-0.451	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.052	-0.037	25.752	0.139	0.139	0.000	0.000	0.000	0.000
282	A	283	CYS	0	0.001	0.028	22.381	-0.473	-0.473	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.001	-0.008	23.304	0.105	0.105	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.044	-0.016	18.488	0.182	0.182	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.017	0.021	21.668	-0.272	-0.272	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.758	0.871	20.846	11.237	11.237	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.728	-0.825	16.406	-15.843	-15.843	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.043	0.011	14.278	0.183	0.183	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.053	-0.027	11.402	-1.017	-1.017	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.008	-0.008	9.094	1.300	1.300	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.017	0.019	8.567	-3.732	-3.732	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.891	0.952	6.914	37.226	37.226	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.029	-0.012	9.797	1.522	1.522	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.048	-0.026	12.629	-1.018	-1.018	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.018	0.002	14.624	1.271	1.271	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.875	0.945	18.125	14.110	14.110	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.883	-0.952	20.764	-12.699	-12.699	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.888	-0.948	23.221	-11.168	-11.168	0.000	0.000	0.000	0.000
299	A	300	TRP	0	0.027	0.033	22.584	0.146	0.146	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.015	0.021	18.247	-0.564	-0.564	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.007	-0.010	17.381	0.977	0.977	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.054	0.025	12.543	-1.170	-1.170	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.036	-0.035	9.220	0.644	0.644	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.008	-0.004	10.816	-0.916	-0.916	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.004	0.019	11.965	0.832	0.832	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.822	0.906	14.294	12.934	12.934	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.798	-0.881	15.527	-15.745	-15.745	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.024	0.024	12.452	0.286	0.286	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.015	-0.008	8.266	0.563	0.563	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.002	-0.017	8.165	-0.190	-0.190	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.826	-0.888	2.153	-53.484	-52.226	2.682	-1.890	-2.050	-0.028
312	A	313	VAL	0	-0.024	-0.012	3.445	1.773	2.227	0.006	-0.129	-0.331	0.000
313	A	314	ASP	-1	-0.817	-0.897	1.678	-129.833	-129.626	16.828	-9.929	-7.105	-0.120
314	A	315	ALA	0	0.038	0.042	1.852	10.965	8.414	9.759	-2.942	-4.267	-0.006
315	A	316	PRO	0	-0.008	0.009	3.324	-4.710	-4.553	0.039	0.362	-0.558	-0.002
316	A	317	SER	0	-0.076	-0.050	5.343	-2.176	-2.176	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.059	-0.039	6.638	4.389	4.389	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.040	-0.019	6.796	-2.745	-2.745	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.928	-0.965	6.783	-29.891	-29.891	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.081	-0.047	8.260	2.885	2.885	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.003	0.017	9.968	-0.101	-0.101	0.000	0.000	0.000	0.000
322	A	323	PHE	0	-0.035	-0.029	12.083	1.030	1.030	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.934	-0.957	15.309	-14.556	-14.556	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.011	-0.013	18.291	-0.082	-0.082	0.000	0.000	0.000	0.000
325	A	326	THR	0	0.029	0.014	18.992	0.477	0.477	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.029	-0.010	19.665	0.712	0.712	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.024	0.035	22.740	-0.439	-0.439	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.803	-0.895	23.911	-11.286	-11.286	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.001	-0.024	25.205	0.193	0.193	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.863	-0.935	28.985	-9.576	-9.576	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.837	-0.924	30.426	-8.142	-8.142	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.038	-0.025	32.515	0.246	0.246	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.887	-0.944	34.121	-8.127	-8.127	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.924	-0.939	31.349	-9.102	-9.102	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.054	-0.039	34.558	0.095	0.095	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.056	-0.029	31.624	0.187	0.187	0.000	0.000	0.000	0.000
337	A	338	LEU	0	0.018	0.014	32.172	-0.122	-0.122	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.056	0.021	25.596	-0.440	-0.440	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.055	0.028	23.782	0.102	0.102	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.092	-0.064	22.252	-0.475	-0.475	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.083	-0.038	25.451	0.012	0.012	0.000	0.000	0.000	0.000
342	A	343	GLN	0	0.042	0.037	27.862	-0.237	-0.237	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.002	-0.012	30.867	0.086	0.086	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.001	0.005	33.739	-0.151	-0.151	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.800	0.915	35.345	8.187	8.187	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.033	-0.027	37.090	0.055	0.055	0.000	0.000	0.000	0.000
347	A	348	PRO	0	0.017	0.014	36.708	-0.143	-0.143	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.047	0.024	36.274	0.189	0.189	0.000	0.000	0.000	0.000
349	A	350	THR	0	0.002	-0.003	38.099	0.075	0.075	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.015	-0.014	41.424	-0.082	-0.082	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.822	-0.876	44.111	-6.227	-6.227	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.033	-0.017	39.884	0.088	0.088	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.041	0.004	41.208	0.010	0.010	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.049	-0.022	41.470	0.057	0.057	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.070	0.043	35.380	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.038	-0.021	39.825	0.008	0.008	0.000	0.000	0.000	0.000
357	A	358	GLN	0	-0.010	-0.005	42.714	0.126	0.126	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.005	0.003	43.758	0.154	0.154	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.011	-0.002	41.845	-0.143	-0.143	0.000	0.000	0.000	0.000
360	A	361	ASN	0	-0.013	0.008	38.312	0.150	0.150	0.000	0.000	0.000	0.000
361	A	362	HIS	0	-0.006	-0.010	38.956	0.044	0.044	0.000	0.000	0.000	0.000
362	A	363	LEU	0	0.002	0.018	35.057	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.772	0.851	38.698	6.598	6.598	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.026	-0.012	37.842	-0.063	-0.063	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.003	-0.009	42.242	0.146	0.146	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.051	0.040	44.948	-0.095	-0.095	0.000	0.000	0.000	0.000
367	A	368	HIS	1	0.705	0.795	44.530	6.737	6.737	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.757	-0.835	45.021	-6.556	-6.556	0.000	0.000	0.000	0.000
369	A	370	SER	0	0.021	0.011	44.240	-0.152	-0.152	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.053	0.029	38.307	-0.058	-0.058	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.038	-0.026	40.300	-0.120	-0.120	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.043	-0.043	42.740	0.039	0.039	0.000	0.000	0.000	0.000
373	A	374	THR	0	0.000	0.008	40.629	-0.124	-0.124	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.036	-0.032	42.031	-0.047	-0.047	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.033	-0.020	42.150	-0.162	-0.162	0.000	0.000	0.000	0.000
376	A	377	GLN	0	0.010	-0.013	39.535	0.048	0.048	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.004	0.015	40.082	-0.135	-0.135	0.000	0.000	0.000	0.000
378	A	379	PHE	0	-0.024	-0.034	33.786	0.020	0.020	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.017	0.020	32.741	-0.097	-0.097	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.012	0.001	31.118	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.896	0.952	21.787	11.829	11.829	0.000	0.000	0.000	0.000
382	A	383	ARG	1	0.841	0.908	22.614	11.697	11.697	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.032	-0.011	23.781	-0.250	-0.250	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.054	-0.035	18.624	0.177	0.177	0.000	0.000	0.000	0.000
385	A	386	SER	0	0.066	0.038	18.029	-0.742	-0.742	0.000	0.000	0.000	0.000
386	A	387	LEU	0	-0.015	-0.004	19.530	0.604	0.604	0.000	0.000	0.000	0.000
387	A	388	HIS	0	0.015	-0.004	19.626	0.609	0.609	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.002	0.012	21.534	-0.421	-0.421	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.803	-0.866	23.861	-9.344	-9.344	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.013	0.013	27.085	-0.202	-0.202	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.838	-0.905	29.193	-8.428	-8.428	0.000	0.000	0.000	0.000
392	A	393	THR	0	-0.003	0.001	32.373	-0.072	-0.072	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.008	0.008	35.160	0.127	0.127	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.010	0.008	38.744	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.762	-0.833	41.550	-6.249	-6.249	0.000	0.000	0.000	0.000
396	A	397	PHE	0	0.002	-0.020	45.106	0.003	0.003	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.077	-0.075	47.141	0.069	0.069	0.000	0.000	0.000	0.000
398	A	399	PRO	0	-0.022	0.015	49.217	0.080	0.080	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.949	-0.982	51.734	-5.359	-5.359	0.000	0.000	0.000	0.000
400	A	401	ASN	0	-0.031	-0.019	54.145	0.043	0.043	0.000	0.000	0.000	0.000
401	A	402	PHE	0	0.106	0.047	52.806	-0.112	-0.112	0.000	0.000	0.000	0.000
402	A	403	GLN	0	-0.092	-0.024	51.501	-0.052	-0.052	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.031	-0.017	49.359	-0.059	-0.059	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.007	0.004	45.599	0.040	0.040	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.068	0.032	42.792	-0.080	-0.080	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.015	-0.002	40.227	0.090	0.090	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.029	0.008	32.743	-0.137	-0.137	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.016	-0.016	35.199	0.144	0.144	0.000	0.000	0.000	0.000
409	A	410	ASN	0	0.006	-0.007	30.498	-0.519	-0.519	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.001	-0.018	31.786	0.216	0.216	0.000	0.000	0.000	0.000
411	A	412	TYR	0	0.021	0.006	28.164	-0.123	-0.123	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.076	0.019	32.042	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.001	0.021	35.220	0.030	0.030	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.904	-0.957	38.215	-7.381	-7.381	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.018	-0.005	34.872	0.112	0.112	0.000	0.000	0.000	0.000
416	A	417	TRP	0	0.028	0.007	35.122	-0.186	-0.186	0.000	0.000	0.000	0.000
417	A	418	THR	0	-0.007	0.016	34.921	0.132	0.132	0.000	0.000	0.000	0.000
418	A	419	ALA	0	-0.003	-0.004	36.686	-0.156	-0.156	0.000	0.000	0.000	0.000
419	A	420	LEU	0	0.018	0.023	38.562	0.170	0.170	0.000	0.000	0.000	0.000
420	A	421	GLN	0	-0.010	-0.025	40.229	-0.074	-0.074	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.012	0.013	42.898	0.115	0.115	0.000	0.000	0.000	0.000
422	A	423	THR	0	0.004	-0.039	45.822	0.016	0.016	0.000	0.000	0.000	0.000
423	A	424	HIS	0	-0.022	-0.015	48.926	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.837	-0.908	52.724	-5.492	-5.492	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.916	-0.982	54.984	-5.290	-5.290	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.987	-0.982	58.329	-4.837	-4.837	0.000	0.000	0.000	0.000
427	A	428	LEU	0	-0.097	-0.057	54.307	0.021	0.021	0.000	0.000	0.000	0.000
428	A	429	GLY	0	-0.028	-0.002	55.827	-0.025	-0.025	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.807	0.891	49.168	5.993	5.993	0.000	0.000	0.000	0.000
430	A	431	ILE	0	0.017	0.011	49.636	0.008	0.008	0.000	0.000	0.000	0.000
431	A	432	LEU	0	-0.036	-0.020	42.109	-0.094	-0.094	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.764	-0.871	45.593	-6.312	-6.312	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.030	-0.019	39.085	-0.179	-0.179	0.000	0.000	0.000	0.000
434	A	435	THR	0	-0.048	-0.026	41.978	0.192	0.192	0.000	0.000	0.000	0.000
435	A	436	ILE	0	-0.014	-0.021	38.951	-0.230	-0.230	0.000	0.000	0.000	0.000
436	A	437	CYS	0	-0.048	-0.013	39.573	0.249	0.249	0.000	0.000	0.000	0.000
437	A	438	ASP	-1	-0.784	-0.869	38.245	-7.952	-7.952	0.000	0.000	0.000	0.000
438	A	439	ASN	0	0.031	0.004	36.319	0.130	0.130	0.000	0.000	0.000	0.000
439	A	440	PHE	0	-0.014	-0.022	39.637	0.178	0.178	0.000	0.000	0.000	0.000
440	A	441	SER	0	-0.036	0.015	42.349	0.251	0.251	0.000	0.000	0.000	0.000
441	A	442	PHE	0	0.009	-0.007	43.064	-0.142	-0.142	0.000	0.000	0.000	0.000
442	A	443	SER	0	-0.021	-0.009	43.522	0.094	0.094	0.000	0.000	0.000	0.000
443	A	444	GLN	0	0.001	-0.001	44.486	-0.033	-0.033	0.000	0.000	0.000	0.000
444	A	445	PRO	0	-0.017	-0.006	42.720	0.137	0.137	0.000	0.000	0.000	0.000
445	A	446	LEU	0	0.003	0.015	43.437	0.044	0.044	0.000	0.000	0.000	0.000
446	A	447	ASN	0	0.007	0.003	47.106	0.145	0.145	0.000	0.000	0.000	0.000
447	A	448	ASN	0	-0.035	-0.012	49.946	0.171	0.171	0.000	0.000	0.000	0.000
448	A	449	LYS	1	0.868	0.910	49.303	5.941	5.941	0.000	0.000	0.000	0.000
449	A	450	ILE	0	-0.003	0.012	44.512	0.072	0.072	0.000	0.000	0.000	0.000
450	A	451	VAL	0	0.042	0.022	48.791	-0.035	-0.035	0.000	0.000	0.000	0.000
451	A	452	ILE	0	-0.048	-0.018	46.953	-0.074	-0.074	0.000	0.000	0.000	0.000
452	A	453	PRO	0	0.003	0.013	49.906	0.097	0.097	0.000	0.000	0.000	0.000
453	A	454	ARG	1	0.981	0.974	51.760	5.218	5.218	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.907	-0.955	52.268	-5.642	-5.642	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.053	-0.006	46.856	-0.069	-0.069	0.000	0.000	0.000	0.000
456	A	457	LYS	1	0.859	0.933	46.149	6.383	6.383	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.042	-0.040	42.205	-0.015	-0.015	0.000	0.000	0.000	0.000
458	A	459	VAL	0	0.008	0.006	42.461	0.033	0.033	0.000	0.000	0.000	0.000
459	A	460	TYR	0	-0.018	-0.015	37.775	-0.180	-0.180	0.000	0.000	0.000	0.000
460	A	461	LEU	0	-0.015	-0.001	37.290	0.090	0.090	0.000	0.000	0.000	0.000
461	A	462	ARG	1	0.869	0.934	31.751	8.570	8.570	0.000	0.000	0.000	0.000
462	A	463	VAL	0	-0.022	-0.002	30.068	0.213	0.213	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.016	-0.017	28.846	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	465	ILE	0	0.018	0.015	24.769	0.243	0.243	0.000	0.000	0.000	0.000
465	A	466	GLU	-1	-0.921	-0.975	25.277	-10.496	-10.496	0.000	0.000	0.000	0.000
466	A	467	LYS	1	0.921	0.941	22.622	11.280	11.280	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.850	-0.910	24.424	-9.969	-9.969	0.000	0.000	0.000	0.000
468	A	469	LYS	1	0.869	0.932	27.424	9.361	9.361	0.000	0.000	0.000	0.000
469	A	470	TYR	0	0.015	0.004	28.759	-0.329	-0.329	0.000	0.000	0.000	0.000
470	A	471	TYR	0	0.002	0.004	30.766	0.409	0.409	0.000	0.000	0.000	0.000
471	A	472	TYR	0	0.032	0.015	33.286	-0.232	-0.232	0.000	0.000	0.000	0.000
472	A	473	PHE	0	-0.029	-0.023	33.202	0.142	0.142	0.000	0.000	0.000	0.000
473	A	474	TYR	0	0.032	0.013	37.353	-0.079	-0.079	0.000	0.000	0.000	0.000
474	A	475	SER	0	0.029	-0.013	40.082	0.055	0.055	0.000	0.000	0.000	0.000
475	A	476	PHE	0	0.014	-0.015	41.889	-0.022	-0.022	0.000	0.000	0.000	0.000
476	A	477	ASN	0	-0.048	-0.039	43.428	-0.008	-0.008	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.903	0.964	36.307	7.960	7.960	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.898	-0.928	39.951	-7.380	-7.380	0.000	0.000	0.000	0.000
479	A	480	ASP	-1	-0.906	-0.933	40.108	-6.875	-6.875	0.000	0.000	0.000	0.000
480	A	481	TRP	0	-0.039	-0.015	35.869	0.034	0.034	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.020	0.000	40.042	0.074	0.074	0.000	0.000	0.000	0.000
482	A	483	LYS	1	0.873	0.925	35.946	7.719	7.719	0.000	0.000	0.000	0.000
483	A	484	ILE	0	-0.006	-0.002	38.971	0.194	0.194	0.000	0.000	0.000	0.000
484	A	485	ASP	-1	-0.913	-0.937	39.086	-7.492	-7.492	0.000	0.000	0.000	0.000
485	A	486	ILE	0	0.012	-0.012	38.477	0.134	0.134	0.000	0.000	0.000	0.000
486	A	487	ALA	0	-0.031	-0.015	34.681	-0.165	-0.165	0.000	0.000	0.000	0.000
487	A	488	LEU	0	-0.016	0.013	33.986	0.072	0.072	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.835	-0.939	31.918	-8.525	-8.525	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.027	-0.011	27.100	0.180	0.180	0.000	0.000	0.000	0.000
490	A	491	LYS	1	0.789	0.897	28.644	8.450	8.450	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.834	0.932	29.614	7.858	7.858	0.000	0.000	0.000	0.000
492	A	493	LEU	0	-0.047	-0.001	29.578	0.168	0.168	0.000	0.000	0.000	0.000
493	A	494	SER	0	-0.002	-0.021	26.939	-0.382	-0.382	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.767	-0.871	25.452	-10.709	-10.709	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.882	-0.948	26.240	-10.618	-10.618	0.000	0.000	0.000	0.000
496	A	497	TYR	0	-0.073	-0.040	29.576	0.213	0.213	0.000	0.000	0.000	0.000
497	A	498	ILE	0	-0.055	-0.006	32.373	0.296	0.296	0.000	0.000	0.000	0.000
498	A	499	ARG	1	0.916	0.956	34.384	7.593	7.593	0.000	0.000	0.000	0.000
499	A	500	GLY	0	0.048	0.024	37.013	0.004	0.004	0.000	0.000	0.000	0.000
500	A	501	GLY	0	-0.027	-0.022	35.960	-0.187	-0.187	0.000	0.000	0.000	0.000
501	A	502	GLY	0	-0.046	-0.031	33.600	-0.204	-0.204	0.000	0.000	0.000	0.000
502	A	503	PHE	0	-0.038	-0.024	29.250	0.075	0.075	0.000	0.000	0.000	0.000
503	A	504	PHE	0	-0.013	-0.019	27.845	-0.267	-0.267	0.000	0.000	0.000	0.000
504	A	505	THR	0	0.027	0.014	27.089	-0.300	-0.300	0.000	0.000	0.000	0.000
505	A	506	GLY	0	0.043	0.002	25.550	-0.513	-0.513	0.000	0.000	0.000	0.000
506	A	507	ALA	0	-0.031	0.005	26.171	0.337	0.337	0.000	0.000	0.000	0.000
507	A	508	PHE	0	-0.005	-0.010	26.388	-0.467	-0.467	0.000	0.000	0.000	0.000
508	A	509	VAL	0	-0.028	-0.018	27.561	0.273	0.273	0.000	0.000	0.000	0.000
509	A	510	GLY	0	0.008	0.001	30.075	-0.229	-0.229	0.000	0.000	0.000	0.000
510	A	511	MET	0	-0.023	0.025	32.690	0.178	0.178	0.000	0.000	0.000	0.000
511	A	512	GLN	0	-0.018	-0.013	36.051	0.007	0.007	0.000	0.000	0.000	0.000
512	A	513	CYS	0	0.024	0.024	39.128	0.144	0.144	0.000	0.000	0.000	0.000
513	A	514	GLN	0	-0.009	0.002	42.884	-0.142	-0.142	0.000	0.000	0.000	0.000
514	A	515	ASP	-1	-0.732	-0.883	45.583	-5.839	-5.839	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.048	-0.027	48.592	-0.014	-0.014	0.000	0.000	0.000	0.000
516	A	517	GLY	0	0.011	0.011	51.091	0.093	0.093	0.000	0.000	0.000	0.000
517	A	518	GLY	0	-0.059	-0.025	52.860	0.108	0.108	0.000	0.000	0.000	0.000
518	A	519	ASN	0	-0.062	-0.033	53.747	0.079	0.079	0.000	0.000	0.000	0.000
519	A	520	HIS	1	0.788	0.907	49.452	6.159	6.159	0.000	0.000	0.000	0.000
520	A	521	ILE	0	0.043	0.021	48.705	-0.056	-0.056	0.000	0.000	0.000	0.000
521	A	522	PRO	0	-0.012	-0.004	46.457	-0.134	-0.134	0.000	0.000	0.000	0.000
522	A	523	ALA	0	0.010	0.009	43.187	0.084	0.084	0.000	0.000	0.000	0.000
523	A	524	ASP	-1	-0.776	-0.848	42.362	-6.845	-6.845	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.021	0.002	37.331	0.019	0.019	0.000	0.000	0.000	0.000
525	A	526	ARG	1	0.822	0.902	36.841	7.738	7.738	0.000	0.000	0.000	0.000
526	A	527	TYR	0	-0.008	-0.025	32.967	0.039	0.039	0.000	0.000	0.000	0.000
527	A	528	PHE	0	0.006	-0.009	28.366	0.116	0.116	0.000	0.000	0.000	0.000
528	A	529	ARG	1	0.774	0.870	27.815	9.477	9.477	0.000	0.000	0.000	0.000
529	A	530	TYR	0	-0.065	-0.061	21.346	0.387	0.387	0.000	0.000	0.000	0.000
530	A	531	LYS	1	0.840	0.908	22.768	11.295	11.295	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.831	-0.899	18.003	-14.055	-14.055	0.000	0.000	0.000	0.000
532	A	533	LYS	1	0.877	0.938	18.258	10.911	10.911	0.000	0.000	0.000	0.000

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