FMO DATABASE

FMODB ID: 8982Y

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	OptAll
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	-11911761.210676
FMO2-HF: Nuclear repulsion	11698868.51428
FMO2-HF: Total energy	-212892.696396
FMO2-MP2: Total energy	-213523.067454

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.
-362.067	-368.053	46.009	-20.937	-19.085	-0.215

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 : 0.790 / q_NPA : 0.862

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	-0.028	-0.028	3.894	1.917	3.415	-0.009	-0.661	-0.828	0.002
4	A	5	ASN	0	-0.039	-0.017	5.503	5.119	5.119	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.034	-0.037	8.402	0.441	0.441	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.020	0.025	8.306	0.237	0.237	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.059	-0.012	10.801	0.624	0.624	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.893	0.942	9.814	22.917	22.917	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.027	0.004	15.624	0.597	0.597	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.019	0.001	19.057	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.021	0.000	18.287	0.462	0.462	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.017	0.036	18.966	-0.748	-0.748	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.737	-0.833	21.211	-11.605	-11.605	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.025	0.033	16.865	0.255	0.255	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.015	0.005	19.365	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.017	-0.016	13.323	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.066	-0.012	17.766	0.595	0.595	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.865	0.909	15.687	16.128	16.128	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	0.008	18.443	0.743	0.743	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.007	-0.004	20.335	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.855	-0.924	16.209	-17.832	-17.832	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.838	-0.886	15.489	-17.143	-17.143	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.001	-0.004	13.051	0.479	0.479	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.021	-0.014	15.668	0.148	0.148	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.002	0.006	13.487	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.003	0.007	18.038	0.276	0.276	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.008	0.002	19.075	-0.380	-0.380	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.002	-0.030	22.166	0.341	0.341	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.034	-0.016	25.003	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.008	-0.004	26.153	0.211	0.211	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.778	-0.888	30.654	-8.863	-8.863	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.020	-0.006	29.588	0.275	0.275	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.009	0.012	31.335	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.028	0.003	29.815	0.030	0.030	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.017	-0.016	29.763	-0.272	-0.272	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.010	-0.019	25.317	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.021	0.024	22.051	0.514	0.514	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.021	-0.016	20.615	-0.260	-0.260	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.020	0.011	16.365	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.016	-0.026	16.580	0.100	0.100	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.044	-0.005	10.539	-0.845	-0.845	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.834	0.897	11.820	17.978	17.978	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.720	-0.846	7.150	-28.874	-28.874	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.020	-0.012	6.878	-3.383	-3.383	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.004	0.015	3.240	-1.173	-0.654	0.046	-0.155	-0.410	0.000
46	A	47	ASN	0	-0.045	-0.033	6.200	2.858	2.858	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.026	-0.025	9.274	1.861	1.861	0.000	0.000	0.000	0.000
48	A	49	HIS	1	0.808	0.904	12.735	16.121	16.121	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.027	0.021	16.375	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.038	-0.026	19.360	0.232	0.232	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.028	-0.014	21.966	0.522	0.522	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.040	0.018	24.558	-0.242	-0.242	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.021	-0.007	26.296	0.369	0.369	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.045	0.003	29.395	0.349	0.349	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.015	-0.004	30.376	0.202	0.202	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.731	0.849	34.348	8.467	8.467	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.021	-0.004	37.924	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.093	-0.070	40.140	0.036	0.036	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.028	0.012	33.891	0.040	0.040	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.018	0.005	33.269	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.795	-0.878	37.307	-7.080	-7.080	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.057	-0.002	33.487	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.853	0.919	39.192	6.910	6.910	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.014	0.000	42.024	0.131	0.131	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.031	-0.007	36.858	0.222	0.222	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.048	0.028	37.972	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.004	-0.025	35.168	-0.244	-0.244	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.027	-0.002	31.286	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.025	0.022	32.780	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.044	-0.042	33.198	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.027	-0.023	28.781	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.005	-0.012	29.174	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.018	0.009	25.588	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.053	-0.003	23.934	0.369	0.369	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.054	0.010	24.490	-0.263	-0.263	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.015	-0.002	20.938	0.506	0.506	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.029	0.014	23.060	-0.257	-0.257	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.022	-0.020	23.496	0.184	0.184	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.024	-0.014	25.336	-0.271	-0.271	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.849	-0.886	28.204	-9.370	-9.370	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.005	0.013	29.536	0.289	0.289	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.858	0.940	29.569	8.909	8.909	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.039	0.006	22.357	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.091	-0.067	27.111	0.747	0.747	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.008	0.011	26.029	-0.447	-0.447	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.001	-0.002	28.430	0.498	0.498	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.013	-0.024	28.805	-0.368	-0.368	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.005	-0.016	31.011	0.208	0.208	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.815	-0.893	33.179	-8.003	-8.003	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.014	0.002	34.047	0.207	0.207	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.790	0.870	36.740	7.598	7.598	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.016	-0.003	39.493	0.129	0.129	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.064	0.033	35.330	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.845	-0.919	37.097	-7.751	-7.751	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.027	-0.012	39.770	0.136	0.136	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.005	-0.009	40.979	-0.157	-0.157	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.012	0.014	42.157	0.021	0.021	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.855	0.933	36.026	7.772	7.772	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.874	-0.935	38.394	-7.190	-7.190	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.006	0.013	36.163	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	102	HIS	1	0.805	0.890	37.573	7.605	7.605	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.029	0.021	34.369	-0.320	-0.320	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.010	-0.026	34.683	0.448	0.448	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.011	0.015	31.913	-0.300	-0.300	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.036	0.003	31.125	0.293	0.293	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.005	-0.018	31.085	-0.249	-0.249	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.032	0.041	29.475	0.329	0.329	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.907	-0.947	29.641	-9.311	-9.311	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.032	-0.035	26.866	-0.300	-0.300	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.013	0.004	22.162	0.252	0.252	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.015	0.000	25.111	0.059	0.059	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.030	0.037	27.036	0.228	0.228	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.887	-0.953	30.626	-8.560	-8.560	0.000	0.000	0.000	0.000
114	A	115	TRP	0	-0.037	-0.013	26.160	0.158	0.158	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.026	0.006	32.960	0.186	0.186	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.775	-0.859	35.996	-7.782	-7.782	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.013	0.012	36.920	-0.119	-0.119	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.008	0.006	36.793	0.263	0.263	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.931	0.952	37.750	6.813	6.813	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.003	0.021	34.446	0.072	0.072	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.003	-0.015	36.952	0.134	0.134	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.009	-0.015	39.186	0.017	0.017	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.005	0.020	38.948	0.039	0.039	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.072	0.034	36.093	0.060	0.060	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.024	0.015	30.675	0.115	0.115	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.792	-0.915	27.789	-10.501	-10.501	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.010	0.001	29.401	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.019	-0.029	26.459	-0.270	-0.270	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.039	-0.026	28.284	0.420	0.420	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.023	0.026	27.162	-0.296	-0.296	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.034	-0.004	27.324	0.679	0.679	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.726	-0.830	28.544	-10.299	-10.299	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.040	-0.035	28.720	0.159	0.159	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.864	-0.932	31.154	-8.740	-8.740	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.032	-0.012	33.488	0.271	0.271	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.740	0.865	34.637	8.072	8.072	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.796	0.888	31.581	9.267	9.267	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.001	-0.011	32.602	0.478	0.478	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.005	0.006	32.074	-0.274	-0.274	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.007	-0.003	29.459	0.225	0.225	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.001	-0.009	31.784	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.005	0.047	31.570	0.175	0.175	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.035	-0.006	33.368	0.215	0.215	0.000	0.000	0.000	0.000
144	A	145	TRP	0	0.021	-0.012	35.524	-0.070	-0.070	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.805	-0.874	38.493	-6.798	-6.798	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.031	0.021	41.555	-0.148	-0.148	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.731	0.827	43.976	6.916	6.916	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.049	0.009	45.193	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.960	-0.965	45.780	-6.289	-6.289	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.884	0.942	42.959	6.665	6.665	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.042	0.022	37.858	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.037	-0.014	37.835	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.021	-0.004	31.566	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.027	0.007	36.068	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.021	0.002	34.546	0.096	0.096	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.024	-0.007	30.240	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.036	-0.022	33.703	0.217	0.217	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.031	0.018	33.143	-0.235	-0.235	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.039	-0.053	35.892	0.294	0.294	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.813	-0.875	36.689	-8.104	-8.104	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.026	-0.001	35.579	0.259	0.259	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.044	-0.042	37.637	-0.134	-0.134	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.795	-0.925	36.424	-8.316	-8.316	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.890	0.945	38.400	7.955	7.955	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.865	-0.901	41.896	-6.746	-6.746	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.032	-0.004	39.682	0.140	0.140	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.898	0.959	41.000	6.834	6.834	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.024	0.020	37.196	-0.108	-0.108	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.016	-0.005	40.883	0.271	0.271	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.013	0.016	42.660	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.854	0.903	43.886	6.792	6.792	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.027	0.037	40.341	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.895	0.951	39.457	8.110	8.110	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.047	0.021	36.956	-0.180	-0.180	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.040	-0.009	32.499	0.145	0.145	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.004	0.003	29.114	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.935	-0.983	34.047	-7.861	-7.861	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.004	0.025	31.114	0.086	0.086	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.080	-0.072	28.801	0.041	0.041	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.928	-0.974	30.281	-9.688	-9.688	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.906	0.948	23.990	11.694	11.694	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.872	0.932	30.015	8.808	8.808	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.014	-0.006	30.112	-0.250	-0.250	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.040	-0.020	29.468	-0.149	-0.149	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.886	-0.965	27.024	-9.971	-9.971	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.004	-0.006	23.987	-0.238	-0.238	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.026	0.008	25.083	-0.316	-0.316	0.000	0.000	0.000	0.000
188	A	189	HIS	0	0.023	0.011	22.178	-0.398	-0.398	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.013	-0.006	25.548	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.033	0.019	20.329	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.060	-0.024	25.034	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.034	-0.016	21.085	-0.373	-0.373	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.004	-0.005	24.930	0.157	0.157	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.076	-0.042	26.294	0.553	0.553	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.043	-0.031	27.366	0.537	0.537	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.036	-0.034	27.797	-0.345	-0.345	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.028	-0.057	24.292	0.104	0.104	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.008	-0.004	25.838	-0.106	-0.106	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.028	-0.014	19.791	-0.232	-0.232	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.018	0.001	24.203	0.447	0.447	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.001	0.008	23.381	-0.614	-0.614	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.729	-0.818	24.680	-9.827	-9.827	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.009	-0.005	25.710	-0.396	-0.396	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.030	0.024	27.622	0.229	0.229	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.007	-0.006	24.342	-0.336	-0.336	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.837	0.921	24.843	9.604	9.604	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.022	-0.027	22.216	-0.647	-0.647	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.858	-0.953	23.691	-10.871	-10.871	0.000	0.000	0.000	0.000
209	A	210	HIS	0	-0.092	-0.003	21.412	0.214	0.214	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.042	0.027	21.374	-0.367	-0.367	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.003	-0.003	19.245	0.168	0.168	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.083	-0.051	21.268	-0.376	-0.376	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.004	0.001	21.039	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.018	0.007	24.389	0.213	0.213	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.803	0.879	26.736	11.078	11.078	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.003	-0.013	28.854	0.419	0.419	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.052	0.033	31.704	-0.235	-0.235	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.103	-0.052	34.002	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.064	0.049	32.690	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.911	-0.957	34.590	-8.306	-8.306	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.020	0.034	35.146	0.018	0.018	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.040	-0.039	35.924	0.233	0.233	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.026	-0.034	29.898	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.877	-0.892	30.576	-10.300	-10.300	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.026	-0.004	28.575	-0.314	-0.314	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.023	0.002	20.867	0.592	0.592	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.042	-0.022	25.263	0.207	0.207	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.909	-0.951	21.204	-13.773	-13.773	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.030	0.025	22.663	-0.835	-0.835	0.000	0.000	0.000	0.000
230	A	231	PRO	0	-0.032	-0.027	21.817	0.368	0.368	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.001	0.006	18.074	-0.268	-0.268	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.014	-0.010	14.254	-1.055	-1.055	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.013	-0.024	18.034	1.116	1.116	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.040	0.026	17.686	-0.666	-0.666	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.048	0.014	19.675	0.302	0.302	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.072	-0.053	19.947	0.966	0.966	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.832	-0.917	18.698	-14.085	-14.085	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.051	-0.029	20.521	-0.439	-0.439	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.015	0.004	19.850	0.088	0.088	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.025	-0.015	13.690	-1.045	-1.045	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.035	-0.023	12.542	0.434	0.434	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.057	0.000	10.501	0.020	0.020	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.031	0.000	14.718	1.009	1.009	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.865	0.912	18.171	11.328	11.328	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.096	-0.023	15.540	0.099	0.099	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.079	0.031	17.978	0.299	0.299	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.010	-0.012	18.972	-0.586	-0.586	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.009	0.002	17.243	-0.446	-0.446	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.008	0.000	17.541	0.400	0.400	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.024	-0.015	16.511	-1.035	-1.035	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.025	-0.012	13.540	0.801	0.801	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.022	-0.008	14.843	-0.479	-0.479	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.032	-0.010	10.481	1.337	1.337	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.029	-0.016	13.361	0.717	0.717	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.041	-0.035	10.412	1.178	1.178	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.860	-0.908	13.494	-18.205	-18.205	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.757	-0.807	8.099	-35.481	-35.481	0.000	0.000	0.000	0.000
258	A	259	TRP	0	-0.012	-0.016	12.169	1.097	1.097	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.008	-0.031	5.776	-1.261	-1.261	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.007	0.001	11.943	1.806	1.806	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.018	0.021	12.579	-1.181	-1.181	0.000	0.000	0.000	0.000
262	A	263	HIS	0	-0.012	-0.017	12.617	-0.195	-0.195	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.030	0.028	15.214	-0.551	-0.551	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.051	-0.035	13.912	-0.551	-0.551	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.068	0.027	17.228	0.552	0.552	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.801	0.869	13.359	16.505	16.505	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.004	0.002	17.720	0.364	0.364	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.068	-0.024	20.667	-0.209	-0.209	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.033	-0.017	21.821	0.303	0.303	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.075	-0.037	26.242	0.046	0.046	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.809	-0.879	28.855	-8.731	-8.731	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.966	-0.982	30.282	-8.858	-8.858	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.859	-0.914	30.919	-8.565	-8.565	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.051	-0.032	29.710	-0.426	-0.426	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.044	0.019	23.705	0.071	0.071	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.026	-0.021	26.221	-0.239	-0.239	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.072	-0.028	28.621	0.069	0.069	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.009	0.007	29.808	-0.074	-0.074	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.821	0.893	22.144	11.672	11.672	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.042	0.036	24.218	-0.480	-0.480	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.060	-0.037	25.443	0.119	0.119	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.002	0.021	21.988	-0.512	-0.512	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.010	-0.009	23.104	0.104	0.104	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.018	-0.010	17.981	0.175	0.175	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.018	0.005	21.718	-0.160	-0.160	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.698	0.836	20.731	11.248	11.248	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.710	-0.818	16.102	-16.098	-16.098	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.032	-0.011	14.123	0.204	0.204	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.069	-0.031	10.795	-0.925	-0.925	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.009	-0.001	8.806	1.379	1.379	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.015	0.022	8.087	-3.822	-3.822	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.862	0.926	5.905	42.944	42.944	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.028	-0.013	9.201	1.475	1.475	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.053	-0.025	12.163	-0.972	-0.972	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.020	0.002	14.269	1.277	1.277	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.864	0.942	17.848	14.406	14.406	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.864	-0.946	20.598	-12.902	-12.902	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.834	-0.897	23.524	-11.069	-11.069	0.000	0.000	0.000	0.000
299	A	300	TRP	0	0.021	0.039	22.534	0.230	0.230	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.035	0.032	17.796	-0.544	-0.544	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.003	-0.015	16.944	1.030	1.030	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.045	0.023	11.803	-1.211	-1.211	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.052	-0.033	8.697	0.640	0.640	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.008	-0.002	9.991	-1.334	-1.334	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.013	0.014	11.502	1.047	1.047	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.812	0.922	13.707	13.336	13.336	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.783	-0.885	14.951	-16.146	-16.146	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.033	0.030	11.794	0.302	0.302	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.018	-0.001	7.870	0.835	0.835	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.013	-0.016	7.782	-0.580	-0.580	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.823	-0.878	1.789	-56.417	-60.772	11.439	-4.201	-2.883	-0.047
312	A	313	VAL	0	0.004	0.006	2.843	2.439	3.465	0.085	-0.435	-0.676	0.000
313	A	314	ASP	-1	-0.804	-0.879	1.699	-146.105	-150.899	29.184	-14.051	-10.338	-0.162
314	A	315	ALA	0	0.073	0.052	2.068	10.585	10.698	5.229	-1.705	-3.637	-0.008
315	A	316	PRO	0	-0.005	0.006	3.436	-1.648	-1.641	0.035	0.271	-0.313	0.000
316	A	317	SER	0	-0.076	-0.061	5.682	-1.841	-1.841	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.044	-0.029	7.325	3.742	3.742	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.049	-0.022	7.327	-2.780	-2.780	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.926	-0.968	6.557	-30.051	-30.051	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.096	-0.053	8.270	2.838	2.838	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.006	0.011	9.800	0.335	0.335	0.000	0.000	0.000	0.000
322	A	323	PHE	0	-0.042	-0.020	11.736	0.993	0.993	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.877	-0.937	14.971	-14.809	-14.809	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.003	-0.006	17.972	-0.238	-0.238	0.000	0.000	0.000	0.000
325	A	326	THR	0	0.027	0.015	18.871	0.573	0.573	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.025	0.001	19.833	0.722	0.722	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.018	0.025	22.747	-0.447	-0.447	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.802	-0.894	23.814	-11.309	-11.309	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.002	-0.027	25.108	0.201	0.201	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.852	-0.929	28.913	-9.564	-9.564	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.810	-0.912	30.381	-8.091	-8.091	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.029	-0.015	32.721	0.258	0.258	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.900	-0.945	34.516	-8.124	-8.124	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.885	-0.913	31.804	-8.957	-8.957	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.048	-0.025	34.619	0.161	0.161	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.074	-0.053	31.898	0.210	0.210	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.006	-0.002	32.021	-0.126	-0.126	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.045	0.015	25.422	-0.424	-0.424	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.041	0.017	23.721	0.071	0.071	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.066	-0.052	22.064	-0.531	-0.531	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.091	-0.041	25.113	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	343	GLN	0	0.028	0.028	27.788	-0.253	-0.253	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.002	-0.011	30.535	0.076	0.076	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.005	0.007	33.294	-0.166	-0.166	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.778	0.881	35.164	8.208	8.208	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.035	-0.012	36.936	0.113	0.113	0.000	0.000	0.000	0.000
347	A	348	PRO	0	0.029	0.023	36.748	-0.153	-0.153	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.054	0.029	36.169	0.201	0.201	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.005	-0.009	38.041	0.086	0.086	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.005	-0.010	41.391	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.785	-0.848	44.305	-6.235	-6.235	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.036	-0.025	40.061	0.070	0.070	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.038	0.002	41.012	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.049	-0.021	41.346	0.088	0.088	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.071	0.047	35.331	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.026	-0.017	39.714	0.023	0.023	0.000	0.000	0.000	0.000
357	A	358	GLN	0	-0.017	-0.013	42.737	0.153	0.153	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.009	-0.002	43.498	0.162	0.162	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.025	0.013	41.389	-0.140	-0.140	0.000	0.000	0.000	0.000
360	A	361	ASN	0	-0.028	-0.008	38.120	0.197	0.197	0.000	0.000	0.000	0.000
361	A	362	HIS	0	-0.007	0.001	38.839	0.064	0.064	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.004	0.018	35.061	0.029	0.029	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.757	0.844	38.519	6.628	6.628	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.011	-0.008	37.742	-0.101	-0.101	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.020	-0.012	42.130	0.146	0.146	0.000	0.000	0.000	0.000
366	A	367	GLY	0	0.045	0.027	44.918	-0.087	-0.087	0.000	0.000	0.000	0.000
367	A	368	HIS	1	0.726	0.824	44.208	6.729	6.729	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.740	-0.827	44.611	-6.626	-6.626	0.000	0.000	0.000	0.000
369	A	370	SER	0	0.030	0.020	43.923	-0.153	-0.153	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.021	0.011	37.691	-0.046	-0.046	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.022	-0.019	39.819	-0.108	-0.108	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.031	-0.034	42.386	0.005	0.005	0.000	0.000	0.000	0.000
373	A	374	THR	0	0.004	0.009	40.054	-0.127	-0.127	0.000	0.000	0.000	0.000
374	A	375	PHE	0	-0.052	-0.018	41.450	-0.078	-0.078	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.030	-0.040	42.203	-0.142	-0.142	0.000	0.000	0.000	0.000
376	A	377	GLN	0	-0.005	-0.022	38.979	0.022	0.022	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.009	0.016	39.940	-0.129	-0.129	0.000	0.000	0.000	0.000
378	A	379	PHE	0	-0.024	-0.027	33.573	0.014	0.014	0.000	0.000	0.000	0.000
379	A	380	VAL	0	0.014	0.012	32.827	-0.083	-0.083	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.003	0.002	30.809	0.017	0.017	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.892	0.951	21.449	12.000	12.000	0.000	0.000	0.000	0.000
382	A	383	ARG	1	0.849	0.914	22.322	11.780	11.780	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.027	-0.011	23.218	-0.209	-0.209	0.000	0.000	0.000	0.000
384	A	385	GLN	0	-0.010	-0.012	18.088	0.244	0.244	0.000	0.000	0.000	0.000
385	A	386	SER	0	0.036	0.035	17.494	-0.870	-0.870	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.001	-0.003	19.064	0.564	0.564	0.000	0.000	0.000	0.000
387	A	388	HIS	0	-0.016	-0.022	20.041	0.675	0.675	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.011	0.001	21.216	-0.519	-0.519	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.781	-0.844	23.739	-9.280	-9.280	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.006	0.008	26.543	-0.283	-0.283	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.818	-0.889	29.022	-8.416	-8.416	0.000	0.000	0.000	0.000
392	A	393	THR	0	-0.014	-0.010	32.345	-0.061	-0.061	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.019	0.008	35.170	0.116	0.116	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.013	0.011	38.771	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.760	-0.826	41.484	-6.232	-6.232	0.000	0.000	0.000	0.000
396	A	397	PHE	0	0.013	-0.017	45.013	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.083	-0.070	47.163	0.062	0.062	0.000	0.000	0.000	0.000
398	A	399	PRO	0	-0.013	0.020	49.150	0.086	0.086	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.945	-0.983	51.697	-5.387	-5.387	0.000	0.000	0.000	0.000
400	A	401	ASN	0	-0.024	-0.024	54.043	0.052	0.052	0.000	0.000	0.000	0.000
401	A	402	PHE	0	0.074	0.042	52.409	-0.118	-0.118	0.000	0.000	0.000	0.000
402	A	403	GLN	0	-0.072	-0.018	51.105	-0.027	-0.027	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.041	-0.016	49.360	-0.087	-0.087	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.016	0.000	45.516	0.038	0.038	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.050	0.021	42.743	-0.074	-0.074	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.028	-0.013	40.063	0.082	0.082	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.019	0.012	32.649	-0.126	-0.126	0.000	0.000	0.000	0.000
408	A	409	VAL	0	-0.018	-0.019	34.969	0.135	0.135	0.000	0.000	0.000	0.000
409	A	410	ASN	0	0.000	-0.014	30.103	-0.568	-0.568	0.000	0.000	0.000	0.000
410	A	411	TYR	0	0.004	-0.009	31.208	0.244	0.244	0.000	0.000	0.000	0.000
411	A	412	TYR	0	0.009	-0.006	27.268	-0.155	-0.155	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.026	-0.003	31.383	-0.022	-0.022	0.000	0.000	0.000	0.000
413	A	414	THR	0	0.012	0.025	34.587	0.029	0.029	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.817	-0.901	37.810	-7.613	-7.613	0.000	0.000	0.000	0.000
415	A	416	ASN	0	-0.024	-0.005	34.212	0.111	0.111	0.000	0.000	0.000	0.000
416	A	417	TRP	0	0.015	-0.004	34.453	-0.209	-0.209	0.000	0.000	0.000	0.000
417	A	418	THR	0	-0.021	0.012	34.651	0.136	0.136	0.000	0.000	0.000	0.000
418	A	419	ALA	0	0.025	0.003	36.189	-0.196	-0.196	0.000	0.000	0.000	0.000
419	A	420	LEU	0	0.000	0.020	38.033	0.203	0.203	0.000	0.000	0.000	0.000
420	A	421	GLN	0	-0.027	-0.034	39.889	-0.057	-0.057	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.022	0.018	42.682	0.118	0.118	0.000	0.000	0.000	0.000
422	A	423	THR	0	0.006	-0.036	45.499	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	424	HIS	0	-0.017	-0.011	48.619	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.812	-0.905	52.441	-5.529	-5.529	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.916	-0.979	54.949	-5.290	-5.290	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.984	-0.975	58.300	-4.835	-4.835	0.000	0.000	0.000	0.000
427	A	428	LEU	0	-0.099	-0.047	54.385	0.023	0.023	0.000	0.000	0.000	0.000
428	A	429	GLY	0	-0.039	-0.012	55.768	-0.028	-0.028	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.790	0.874	48.853	6.021	6.021	0.000	0.000	0.000	0.000
430	A	431	ILE	0	0.006	0.004	49.426	0.013	0.013	0.000	0.000	0.000	0.000
431	A	432	LEU	0	-0.021	-0.011	42.118	-0.098	-0.098	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.777	-0.879	45.004	-6.342	-6.342	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.013	-0.013	38.515	-0.180	-0.180	0.000	0.000	0.000	0.000
434	A	435	THR	0	-0.016	-0.005	42.035	0.156	0.156	0.000	0.000	0.000	0.000
435	A	436	ILE	0	-0.014	-0.015	38.689	-0.238	-0.238	0.000	0.000	0.000	0.000
436	A	437	CYS	0	-0.051	-0.020	39.086	0.265	0.265	0.000	0.000	0.000	0.000
437	A	438	ASP	-1	-0.770	-0.843	37.737	-8.025	-8.025	0.000	0.000	0.000	0.000
438	A	439	ASN	0	0.035	-0.005	35.820	0.146	0.146	0.000	0.000	0.000	0.000
439	A	440	PHE	0	-0.014	-0.021	39.074	0.191	0.191	0.000	0.000	0.000	0.000
440	A	441	SER	0	-0.031	0.005	41.931	0.243	0.243	0.000	0.000	0.000	0.000
441	A	442	PHE	0	-0.023	-0.017	42.670	-0.124	-0.124	0.000	0.000	0.000	0.000
442	A	443	SER	0	-0.036	-0.020	42.952	0.084	0.084	0.000	0.000	0.000	0.000
443	A	444	GLN	0	0.009	-0.007	44.153	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	445	PRO	0	-0.012	0.005	42.368	0.135	0.135	0.000	0.000	0.000	0.000
445	A	446	LEU	0	0.001	0.012	43.138	0.043	0.043	0.000	0.000	0.000	0.000
446	A	447	ASN	0	-0.012	-0.011	46.851	0.153	0.153	0.000	0.000	0.000	0.000
447	A	448	ASN	0	-0.034	-0.014	49.687	0.151	0.151	0.000	0.000	0.000	0.000
448	A	449	LYS	1	0.872	0.920	49.018	5.972	5.972	0.000	0.000	0.000	0.000
449	A	450	ILE	0	0.007	0.015	44.557	0.085	0.085	0.000	0.000	0.000	0.000
450	A	451	VAL	0	0.035	0.017	48.668	-0.057	-0.057	0.000	0.000	0.000	0.000
451	A	452	ILE	0	-0.039	-0.010	46.741	-0.090	-0.090	0.000	0.000	0.000	0.000
452	A	453	PRO	0	-0.006	0.007	49.908	0.092	0.092	0.000	0.000	0.000	0.000
453	A	454	ARG	1	0.969	0.981	51.562	5.214	5.214	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.881	-0.950	51.959	-5.657	-5.657	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.048	-0.010	46.516	-0.072	-0.072	0.000	0.000	0.000	0.000
456	A	457	LYS	1	0.845	0.920	46.231	6.344	6.344	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.040	-0.044	42.221	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	459	VAL	0	0.010	0.008	42.217	0.016	0.016	0.000	0.000	0.000	0.000
459	A	460	TYR	0	-0.011	-0.002	37.951	-0.188	-0.188	0.000	0.000	0.000	0.000
460	A	461	LEU	0	-0.033	-0.012	37.275	0.101	0.101	0.000	0.000	0.000	0.000
461	A	462	ARG	1	0.841	0.905	31.748	8.550	8.550	0.000	0.000	0.000	0.000
462	A	463	VAL	0	-0.029	-0.006	30.038	0.214	0.214	0.000	0.000	0.000	0.000
463	A	464	ASN	0	-0.006	-0.004	28.534	0.005	0.005	0.000	0.000	0.000	0.000
464	A	465	ILE	0	0.008	0.014	24.738	0.309	0.309	0.000	0.000	0.000	0.000
465	A	466	GLU	-1	-0.848	-0.924	24.800	-10.696	-10.696	0.000	0.000	0.000	0.000
466	A	467	LYS	1	0.890	0.943	22.449	11.376	11.376	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.827	-0.926	23.833	-10.239	-10.239	0.000	0.000	0.000	0.000
468	A	469	LYS	1	0.852	0.926	26.822	9.482	9.482	0.000	0.000	0.000	0.000
469	A	470	TYR	0	0.012	-0.011	28.467	-0.350	-0.350	0.000	0.000	0.000	0.000
470	A	471	TYR	0	0.005	0.002	30.683	0.412	0.412	0.000	0.000	0.000	0.000
471	A	472	TYR	0	0.040	0.019	33.149	-0.225	-0.225	0.000	0.000	0.000	0.000
472	A	473	PHE	0	-0.018	-0.018	33.419	0.133	0.133	0.000	0.000	0.000	0.000
473	A	474	TYR	0	0.019	0.011	37.377	-0.081	-0.081	0.000	0.000	0.000	0.000
474	A	475	SER	0	0.044	-0.004	39.849	0.038	0.038	0.000	0.000	0.000	0.000
475	A	476	PHE	0	0.020	-0.011	41.701	0.002	0.002	0.000	0.000	0.000	0.000
476	A	477	ASN	0	-0.039	-0.038	43.412	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.900	0.959	35.995	7.984	7.984	0.000	0.000	0.000	0.000
478	A	479	GLU	-1	-0.922	-0.932	38.738	-7.553	-7.553	0.000	0.000	0.000	0.000
479	A	480	ASP	-1	-0.895	-0.942	40.023	-6.818	-6.818	0.000	0.000	0.000	0.000
480	A	481	TRP	0	-0.053	-0.018	36.175	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.023	-0.003	39.848	0.043	0.043	0.000	0.000	0.000	0.000
482	A	483	LYS	1	0.837	0.918	35.621	7.830	7.830	0.000	0.000	0.000	0.000
483	A	484	ILE	0	0.011	0.000	38.767	0.207	0.207	0.000	0.000	0.000	0.000
484	A	485	ASP	-1	-0.908	-0.941	38.671	-7.611	-7.611	0.000	0.000	0.000	0.000
485	A	486	ILE	0	0.008	-0.007	38.012	0.123	0.123	0.000	0.000	0.000	0.000
486	A	487	ALA	0	-0.016	-0.011	34.329	-0.172	-0.172	0.000	0.000	0.000	0.000
487	A	488	LEU	0	-0.012	0.012	33.799	0.027	0.027	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.791	-0.908	31.726	-8.548	-8.548	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.049	0.012	26.837	0.139	0.139	0.000	0.000	0.000	0.000
490	A	491	LYS	1	0.776	0.879	27.907	8.515	8.515	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.801	0.910	28.910	7.890	7.890	0.000	0.000	0.000	0.000
492	A	493	LEU	0	-0.050	-0.002	28.998	0.172	0.172	0.000	0.000	0.000	0.000
493	A	494	SER	0	0.036	-0.009	26.482	-0.387	-0.387	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.762	-0.867	24.705	-10.893	-10.893	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.841	-0.910	25.791	-10.701	-10.701	0.000	0.000	0.000	0.000
496	A	497	TYR	0	-0.069	-0.042	29.200	0.189	0.189	0.000	0.000	0.000	0.000
497	A	498	ILE	0	-0.027	0.009	31.760	0.318	0.318	0.000	0.000	0.000	0.000
498	A	499	ARG	1	0.872	0.937	33.974	7.787	7.787	0.000	0.000	0.000	0.000
499	A	500	GLY	0	0.056	0.035	36.333	-0.017	-0.017	0.000	0.000	0.000	0.000
500	A	501	GLY	0	-0.043	-0.042	35.387	-0.191	-0.191	0.000	0.000	0.000	0.000
501	A	502	GLY	0	-0.007	-0.014	33.155	-0.149	-0.149	0.000	0.000	0.000	0.000
502	A	503	PHE	0	-0.058	-0.026	28.755	0.066	0.066	0.000	0.000	0.000	0.000
503	A	504	PHE	0	0.027	0.004	27.165	-0.282	-0.282	0.000	0.000	0.000	0.000
504	A	505	THR	0	0.044	0.029	26.141	-0.383	-0.383	0.000	0.000	0.000	0.000
505	A	506	GLY	0	0.050	-0.001	24.711	-0.559	-0.559	0.000	0.000	0.000	0.000
506	A	507	ALA	0	-0.043	0.005	25.549	0.338	0.338	0.000	0.000	0.000	0.000
507	A	508	PHE	0	-0.021	-0.013	25.892	-0.440	-0.440	0.000	0.000	0.000	0.000
508	A	509	VAL	0	-0.016	-0.013	27.187	0.258	0.258	0.000	0.000	0.000	0.000
509	A	510	GLY	0	0.002	-0.002	29.723	-0.219	-0.219	0.000	0.000	0.000	0.000
510	A	511	MET	0	-0.029	0.020	32.405	0.185	0.185	0.000	0.000	0.000	0.000
511	A	512	GLN	0	-0.021	-0.022	35.914	0.000	0.000	0.000	0.000	0.000	0.000
512	A	513	CYS	0	0.021	0.027	39.056	0.139	0.139	0.000	0.000	0.000	0.000
513	A	514	GLN	0	0.007	0.016	42.827	-0.126	-0.126	0.000	0.000	0.000	0.000
514	A	515	ASP	-1	-0.747	-0.894	45.584	-5.818	-5.818	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.067	-0.036	48.443	0.050	0.050	0.000	0.000	0.000	0.000
516	A	517	GLY	0	0.018	0.025	50.941	0.086	0.086	0.000	0.000	0.000	0.000
517	A	518	GLY	0	-0.014	-0.008	52.693	0.103	0.103	0.000	0.000	0.000	0.000
518	A	519	ASN	0	-0.065	-0.043	52.691	0.024	0.024	0.000	0.000	0.000	0.000
519	A	520	HIS	1	0.775	0.882	49.295	6.143	6.143	0.000	0.000	0.000	0.000
520	A	521	ILE	0	0.026	0.030	48.660	-0.077	-0.077	0.000	0.000	0.000	0.000
521	A	522	PRO	0	-0.019	-0.010	46.424	-0.126	-0.126	0.000	0.000	0.000	0.000
522	A	523	ALA	0	0.021	0.011	43.223	0.090	0.090	0.000	0.000	0.000	0.000
523	A	524	ASP	-1	-0.765	-0.849	42.310	-6.853	-6.853	0.000	0.000	0.000	0.000
524	A	525	PHE	0	0.017	-0.007	37.257	0.026	0.026	0.000	0.000	0.000	0.000
525	A	526	ARG	1	0.806	0.887	36.911	7.679	7.679	0.000	0.000	0.000	0.000
526	A	527	TYR	0	-0.001	-0.016	33.270	0.028	0.028	0.000	0.000	0.000	0.000
527	A	528	PHE	0	-0.003	-0.012	28.228	0.125	0.125	0.000	0.000	0.000	0.000
528	A	529	ARG	1	0.758	0.873	27.714	9.464	9.464	0.000	0.000	0.000	0.000
529	A	530	TYR	0	-0.055	-0.066	21.348	0.375	0.375	0.000	0.000	0.000	0.000
530	A	531	LYS	1	0.837	0.904	22.944	11.256	11.256	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.805	-0.891	17.958	-14.014	-14.014	0.000	0.000	0.000	0.000
532	A	533	LYS	1	0.831	0.904	18.516	11.077	11.077	0.000	0.000	0.000	0.000

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