FMO DATABASE

FMODB ID: GY571

Calculation Name: 2GAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAI

Chain ID: A

ChEMBL ID:

UniProt ID: P46799

Base Structure: X-ray

Registration Date: 2023-09-27

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	580
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12255137.640428
FMO2-HF: Nuclear repulsion	12021709.336384
FMO2-HF: Total energy	-233428.304044
FMO2-MP2: Total energy	-234114.072959

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-2.959	12.597	10.198	-10.246	-15.506	-0.081

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.949 / q_NPA : 0.988

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	9	ILE	0	0.020	0.011	3.813	0.055	2.615	-0.018	-1.281	-1.261	0.007
4	A	10	VAL	0	-0.041	-0.012	5.925	1.792	1.792	0.000	0.000	0.000	0.000
5	A	11	VAL	0	-0.023	-0.009	9.450	0.324	0.324	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.714	-0.858	12.565	-16.281	-16.281	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.010	-0.014	16.243	0.259	0.259	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.040	-0.002	16.176	-0.847	-0.847	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.006	0.014	17.158	-0.557	-0.557	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.852	0.908	14.336	16.919	16.919	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.035	-0.018	12.649	-1.124	-1.124	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.950	0.976	12.844	13.367	13.367	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.027	0.007	14.854	-0.602	-0.602	0.000	0.000	0.000	0.000
14	A	20	ILE	0	0.010	-0.009	9.117	-0.701	-0.701	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.852	0.919	7.869	28.921	28.921	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.009	-0.012	11.196	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.077	-0.003	10.812	0.178	0.178	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.019	-0.021	6.117	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.042	0.044	7.826	-2.728	-2.728	0.000	0.000	0.000	0.000
20	A	26	ASN	0	-0.037	-0.039	7.960	-3.163	-3.163	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.854	-0.913	2.276	-103.289	-99.591	3.781	-3.735	-3.744	-0.049
22	A	28	TYR	0	0.014	0.005	2.457	-23.646	-19.189	5.068	-2.948	-6.576	-0.026
23	A	29	GLU	-1	-0.938	-0.959	3.741	-21.151	-20.695	0.000	-0.094	-0.361	0.000
24	A	30	VAL	0	-0.037	-0.023	5.793	-0.686	-0.686	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.014	-0.002	8.680	2.459	2.459	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.024	0.009	10.957	0.045	0.045	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.006	-0.009	14.169	0.289	0.289	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.043	-0.031	15.971	1.143	1.143	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.012	0.014	18.666	0.762	0.762	0.000	0.000	0.000	0.000
30	A	36	HIS	0	0.000	0.003	18.967	-0.535	-0.535	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.053	0.016	16.520	0.198	0.198	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.022	-0.004	19.298	0.398	0.398	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.853	-0.925	22.489	-10.364	-10.364	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.007	0.010	25.684	0.062	0.062	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.006	0.014	29.041	0.028	0.028	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.975	0.983	29.785	9.490	9.490	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.053	-0.039	33.367	0.208	0.208	0.000	0.000	0.000	0.000
38	A	44	LYS	1	1.004	1.031	35.036	8.221	8.221	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.051	0.006	35.589	-0.188	-0.188	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.004	-0.020	33.337	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.038	0.034	32.621	-0.287	-0.287	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.830	-0.920	34.574	-7.564	-7.564	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.083	-0.064	36.594	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.859	-0.911	39.203	-6.751	-6.751	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.863	0.939	33.869	8.381	8.381	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.802	-0.896	35.053	-8.282	-8.282	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.029	-0.032	34.255	-0.280	-0.280	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.911	-0.952	30.091	-9.865	-9.865	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.054	-0.007	27.871	0.131	0.131	0.000	0.000	0.000	0.000
50	A	56	GLU	-1	-0.922	-0.957	29.481	-8.637	-8.637	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.043	-0.048	24.816	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.000	-0.005	25.906	0.072	0.072	0.000	0.000	0.000	0.000
53	A	59	VAL	0	0.005	0.003	21.528	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.059	-0.020	23.614	0.500	0.500	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.976	0.972	24.854	9.086	9.086	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.020	0.019	25.705	0.098	0.098	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.832	0.925	20.271	12.897	12.897	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.800	-0.914	20.258	-11.635	-11.635	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.997	0.996	19.703	11.605	11.605	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.021	0.002	15.758	-0.663	-0.663	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.011	0.000	15.292	-0.991	-0.991	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.913	-0.961	15.504	-14.591	-14.591	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.936	0.987	10.951	20.487	20.487	0.000	0.000	0.000	0.000
64	A	70	LEU	0	0.003	-0.010	10.875	-1.335	-1.335	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.950	0.970	10.677	13.101	13.101	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.876	-0.920	11.838	-20.169	-20.169	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.021	-0.017	6.998	-0.528	-0.528	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.018	-0.008	6.760	-2.130	-2.130	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.912	0.964	8.376	16.857	16.857	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.832	0.914	7.061	21.811	21.811	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.014	0.008	3.651	-2.262	-2.100	0.004	-0.041	-0.124	0.000
72	A	78	GLU	-1	-0.943	-0.958	2.384	-37.684	-36.208	0.747	-0.774	-1.450	-0.002
73	A	79	LEU	0	-0.022	-0.009	2.825	-6.026	-4.140	0.518	-1.216	-1.188	-0.011
74	A	80	LEU	0	0.001	-0.003	2.921	2.409	3.270	0.098	-0.157	-0.802	0.000
75	A	81	ILE	0	-0.021	-0.010	5.520	0.911	0.911	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.010	0.007	9.095	0.425	0.425	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.001	-0.007	10.765	0.513	0.513	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.775	-0.866	14.314	-15.419	-15.419	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.011	0.010	17.310	0.013	0.013	0.000	0.000	0.000	0.000
80	A	86	ASP	-1	-0.796	-0.884	18.483	-12.123	-12.123	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.857	0.883	20.505	9.899	9.899	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.919	-0.960	21.714	-11.974	-11.974	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.049	0.022	18.391	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.800	-0.886	16.895	-16.676	-16.676	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.007	-0.010	17.791	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	92	ILE	0	-0.006	0.006	15.478	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	93	ALA	0	0.009	0.002	13.620	-0.467	-0.467	0.000	0.000	0.000	0.000
88	A	94	TRP	0	0.046	0.015	14.559	-0.239	-0.239	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.035	-0.024	17.100	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.016	0.008	11.555	0.140	0.140	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.042	0.035	13.040	-0.374	-0.374	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.916	0.966	13.983	12.452	12.452	0.000	0.000	0.000	0.000
93	A	99	VAL	0	-0.063	-0.021	15.389	0.276	0.276	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.044	-0.037	11.226	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	ASN	0	-0.040	-0.003	13.328	-0.341	-0.341	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.001	-0.016	9.904	-0.621	-0.621	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.022	-0.027	12.719	-0.607	-0.607	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.042	0.029	14.926	0.401	0.401	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.934	0.979	7.811	24.183	24.183	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.945	0.972	9.553	21.028	21.028	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.060	0.036	7.476	-1.565	-1.565	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.820	0.914	8.486	17.547	17.547	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.014	-0.004	6.911	0.386	0.386	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.019	-0.014	10.403	1.422	1.422	0.000	0.000	0.000	0.000
105	A	111	PHE	0	0.014	0.002	11.723	-0.494	-0.494	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.041	0.009	15.877	0.523	0.523	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.836	-0.924	17.823	-13.950	-13.950	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.012	0.013	14.309	-1.055	-1.055	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.019	-0.003	16.488	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	116	PRO	0	0.079	0.021	13.991	-1.028	-1.028	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.964	0.991	13.507	14.187	14.187	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.018	0.018	14.083	-0.918	-0.918	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.011	0.004	10.256	-0.957	-0.957	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.915	0.950	9.293	21.830	21.830	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.912	-0.951	8.994	-25.240	-25.240	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.010	-0.011	10.116	-0.862	-0.862	0.000	0.000	0.000	0.000
117	A	123	VAL	0	-0.049	-0.033	5.059	0.055	0.055	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.931	0.973	5.409	27.746	27.746	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.062	-0.008	7.156	0.860	0.860	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.014	0.006	6.525	2.620	2.620	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.934	0.951	9.582	18.338	18.338	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.918	-0.954	11.996	-16.505	-16.505	0.000	0.000	0.000	0.000
123	A	129	ILE	0	-0.050	-0.034	13.334	0.450	0.450	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.824	-0.911	15.855	-12.477	-12.477	0.000	0.000	0.000	0.000
125	A	131	MET	0	0.006	-0.032	19.375	0.250	0.250	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.973	1.002	21.774	11.222	11.222	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.922	0.980	19.967	13.770	13.770	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.044	-0.019	19.763	0.314	0.314	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.879	0.914	22.605	10.839	10.839	0.000	0.000	0.000	0.000
130	A	136	ALA	0	0.050	0.046	26.124	0.377	0.377	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.019	-0.011	23.721	0.423	0.423	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.046	-0.037	24.291	0.293	0.293	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.068	0.036	27.418	0.272	0.272	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.865	0.919	29.393	9.417	9.417	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.808	0.898	26.409	10.339	10.339	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.012	0.001	30.545	0.231	0.231	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.029	0.025	33.090	0.250	0.250	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.923	-0.967	33.459	-8.305	-8.305	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.763	0.892	31.938	8.861	8.861	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.046	0.030	35.833	0.178	0.178	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.030	0.031	38.837	0.203	0.203	0.000	0.000	0.000	0.000
142	A	148	GLY	0	-0.015	-0.013	38.701	0.166	0.166	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.063	-0.074	36.143	0.063	0.063	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.015	0.016	40.778	0.152	0.152	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.042	0.016	43.461	0.142	0.142	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.051	-0.023	41.766	0.112	0.112	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.008	-0.002	43.676	0.087	0.087	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.050	0.042	46.673	0.110	0.110	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.002	-0.012	45.760	0.126	0.126	0.000	0.000	0.000	0.000
150	A	156	TRP	0	-0.026	0.003	47.021	0.045	0.045	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.920	0.953	49.012	5.577	5.577	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.045	-0.041	52.119	0.218	0.218	0.000	0.000	0.000	0.000
153	A	159	PHE	0	0.033	0.025	51.090	0.097	0.097	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.862	0.958	50.272	5.578	5.578	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.030	-0.021	46.958	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.040	0.018	40.588	0.098	0.098	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.031	0.044	42.026	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.042	0.020	36.886	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.040	-0.046	35.585	0.084	0.084	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.047	0.021	36.553	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.940	0.998	34.716	8.246	8.246	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.076	0.040	35.759	0.118	0.118	0.000	0.000	0.000	0.000
163	A	169	GLN	0	-0.008	-0.007	38.883	0.105	0.105	0.000	0.000	0.000	0.000
164	A	170	SER	0	-0.001	-0.019	40.487	0.159	0.159	0.000	0.000	0.000	0.000
165	A	171	ALA	0	0.064	0.047	41.906	0.149	0.149	0.000	0.000	0.000	0.000
166	A	172	THR	0	0.003	-0.024	40.692	0.073	0.073	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.051	-0.021	43.284	0.088	0.088	0.000	0.000	0.000	0.000
168	A	174	LYS	1	0.962	0.983	45.969	6.106	6.106	0.000	0.000	0.000	0.000
169	A	175	LEU	0	0.000	0.016	43.934	0.112	0.112	0.000	0.000	0.000	0.000
170	A	176	VAL	0	-0.049	-0.030	46.234	0.111	0.111	0.000	0.000	0.000	0.000
171	A	177	CYS	0	-0.021	-0.018	48.982	0.135	0.135	0.000	0.000	0.000	0.000
172	A	178	ASP	-1	-0.811	-0.890	51.114	-5.808	-5.808	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.832	0.924	49.837	6.144	6.144	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.797	-0.880	52.978	-5.505	-5.505	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.884	0.927	53.194	5.704	5.704	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.962	-0.986	54.367	-5.600	-5.600	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.078	-0.043	54.862	0.081	0.081	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.061	-0.026	58.808	0.077	0.077	0.000	0.000	0.000	0.000
179	A	185	ARG	1	0.950	0.969	57.864	5.271	5.271	0.000	0.000	0.000	0.000
180	A	186	PHE	0	-0.053	-0.010	61.333	0.052	0.052	0.000	0.000	0.000	0.000
181	A	187	VAL	0	0.029	0.019	63.326	0.038	0.038	0.000	0.000	0.000	0.000
182	A	188	PRO	0	-0.062	-0.024	65.320	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.995	1.003	67.204	4.464	4.464	0.000	0.000	0.000	0.000
184	A	190	LYS	1	0.999	0.993	69.116	4.168	4.168	0.000	0.000	0.000	0.000
185	A	191	TYR	0	-0.097	-0.060	65.785	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	192	HIS	0	0.085	0.042	71.747	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	193	ARG	1	0.816	0.902	64.770	4.831	4.831	0.000	0.000	0.000	0.000
188	A	194	ILE	0	0.020	0.003	70.195	0.034	0.034	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.052	-0.024	67.902	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	196	VAL	0	0.013	0.018	71.233	0.061	0.061	0.000	0.000	0.000	0.000
191	A	197	ASN	0	-0.035	-0.015	69.952	-0.150	-0.150	0.000	0.000	0.000	0.000
192	A	198	PHE	0	0.059	0.022	70.661	0.075	0.075	0.000	0.000	0.000	0.000
193	A	199	ASP	-1	-0.862	-0.932	71.115	-4.564	-4.564	0.000	0.000	0.000	0.000
194	A	200	GLY	0	-0.029	0.000	67.886	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.064	-0.017	65.927	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	202	THR	0	-0.011	-0.036	66.409	0.037	0.037	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.046	-0.020	67.361	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.834	-0.912	65.904	-4.743	-4.743	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.023	0.001	69.228	0.009	0.009	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.889	-0.952	70.553	-4.543	-4.543	0.000	0.000	0.000	0.000
201	A	207	VAL	0	-0.031	-0.014	70.361	0.082	0.082	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.956	0.970	70.198	4.186	4.186	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.947	-0.966	68.931	-4.486	-4.486	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.899	0.945	64.223	4.910	4.910	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.999	1.009	69.803	4.137	4.137	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.016	0.011	73.411	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.017	-0.021	74.151	0.046	0.046	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.813	-0.900	78.607	-3.831	-3.831	0.000	0.000	0.000	0.000
209	A	215	ALA	0	0.023	-0.014	82.153	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.932	-0.966	83.945	-3.593	-3.593	0.000	0.000	0.000	0.000
211	A	217	THR	0	0.007	0.001	80.648	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.043	-0.024	77.611	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.950	0.986	81.282	3.581	3.581	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.833	-0.894	83.885	-3.775	-3.775	0.000	0.000	0.000	0.000
215	A	221	ILE	0	-0.012	0.022	77.512	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.073	-0.051	78.305	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	223	SER	0	-0.118	-0.087	80.916	0.001	0.001	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.026	-0.001	79.163	0.021	0.021	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.893	-0.944	80.835	-3.869	-3.869	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.920	-0.984	80.619	-3.865	-3.865	0.000	0.000	0.000	0.000
221	A	227	LEU	0	-0.064	-0.027	75.526	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.027	-0.014	78.644	0.030	0.030	0.000	0.000	0.000	0.000
223	A	229	VAL	0	0.000	0.008	72.974	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.901	-0.958	74.727	-4.180	-4.180	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.921	-0.983	69.637	-4.606	-4.606	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.866	0.941	68.084	4.593	4.593	0.000	0.000	0.000	0.000
227	A	233	LYS	1	0.888	0.957	65.377	4.675	4.675	0.000	0.000	0.000	0.000
228	A	234	VAL	0	0.026	0.012	62.237	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	235	SER	0	-0.049	-0.013	59.377	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	236	VAL	0	0.053	0.029	54.166	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	237	LYS	1	0.914	0.968	53.570	5.820	5.820	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.980	0.985	48.427	6.419	6.419	0.000	0.000	0.000	0.000
233	A	239	PHE	0	-0.061	-0.030	48.058	0.057	0.057	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.017	0.008	43.174	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	241	PRO	0	0.028	0.023	39.935	0.091	0.091	0.000	0.000	0.000	0.000
236	A	242	PRO	0	-0.055	-0.015	38.919	0.003	0.003	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.866	-0.944	35.974	-8.494	-8.494	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.006	0.009	31.777	0.031	0.031	0.000	0.000	0.000	0.000
239	A	245	PHE	0	-0.019	-0.013	32.046	0.159	0.159	0.000	0.000	0.000	0.000
240	A	246	LYS	1	0.975	1.003	30.621	8.278	8.278	0.000	0.000	0.000	0.000
241	A	247	THR	0	-0.030	-0.032	28.942	0.152	0.152	0.000	0.000	0.000	0.000
242	A	248	SER	0	-0.038	-0.053	31.459	0.083	0.083	0.000	0.000	0.000	0.000
243	A	249	THR	0	0.027	-0.001	35.029	0.114	0.114	0.000	0.000	0.000	0.000
244	A	250	LEU	0	0.043	0.036	30.919	0.195	0.195	0.000	0.000	0.000	0.000
245	A	251	GLN	0	-0.011	-0.044	32.145	0.391	0.391	0.000	0.000	0.000	0.000
246	A	252	GLN	0	-0.018	-0.019	36.002	0.361	0.361	0.000	0.000	0.000	0.000
247	A	253	GLU	-1	-0.800	-0.891	38.070	-7.325	-7.325	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.024	0.022	36.071	0.124	0.124	0.000	0.000	0.000	0.000
249	A	255	TYR	0	-0.047	-0.021	38.235	0.165	0.165	0.000	0.000	0.000	0.000
250	A	256	SER	0	-0.072	-0.057	40.926	0.156	0.156	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.880	0.935	41.135	7.441	7.441	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.046	-0.017	37.435	0.031	0.031	0.000	0.000	0.000	0.000
253	A	259	GLY	0	0.021	0.035	41.507	0.029	0.029	0.000	0.000	0.000	0.000
254	A	260	PHE	0	-0.074	-0.035	35.280	0.009	0.009	0.000	0.000	0.000	0.000
255	A	261	SER	0	-0.006	-0.001	37.828	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.072	0.019	35.875	-0.222	-0.222	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.007	-0.020	33.542	-0.296	-0.296	0.000	0.000	0.000	0.000
258	A	264	LYS	1	0.851	0.945	32.715	7.920	7.920	0.000	0.000	0.000	0.000
259	A	265	THR	0	0.034	0.011	32.620	-0.228	-0.228	0.000	0.000	0.000	0.000
260	A	266	MET	0	0.006	0.018	28.224	-0.185	-0.185	0.000	0.000	0.000	0.000
261	A	267	MET	0	-0.041	0.011	28.217	-0.452	-0.452	0.000	0.000	0.000	0.000
262	A	268	ILE	0	0.041	0.011	27.987	-0.324	-0.324	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.004	0.000	27.934	-0.328	-0.328	0.000	0.000	0.000	0.000
264	A	270	GLN	0	0.006	-0.007	22.239	0.008	0.008	0.000	0.000	0.000	0.000
265	A	271	GLN	0	0.005	0.007	23.353	-0.334	-0.334	0.000	0.000	0.000	0.000
266	A	272	LEU	0	0.007	0.003	23.811	-0.390	-0.390	0.000	0.000	0.000	0.000
267	A	273	TYR	0	-0.067	-0.027	17.739	-0.457	-0.457	0.000	0.000	0.000	0.000
268	A	274	GLU	-1	-0.912	-0.984	19.065	-14.781	-14.781	0.000	0.000	0.000	0.000
269	A	275	GLY	0	-0.009	0.010	18.564	-0.947	-0.947	0.000	0.000	0.000	0.000
270	A	276	VAL	0	-0.059	-0.029	20.730	0.085	0.085	0.000	0.000	0.000	0.000
271	A	277	GLU	-1	-0.934	-0.975	22.399	-13.108	-13.108	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.048	-0.025	23.427	0.578	0.578	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.981	0.971	24.955	9.745	9.745	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.904	-0.945	24.470	-11.808	-11.808	0.000	0.000	0.000	0.000
275	A	281	GLY	0	-0.002	-0.002	20.875	-0.648	-0.648	0.000	0.000	0.000	0.000
276	A	282	HIS	0	-0.023	-0.006	18.348	0.555	0.555	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.014	0.024	20.023	-0.518	-0.518	0.000	0.000	0.000	0.000
278	A	284	ALA	0	0.001	0.011	19.374	0.386	0.386	0.000	0.000	0.000	0.000
279	A	285	PHE	0	0.003	-0.020	21.381	0.183	0.183	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.046	-0.011	24.020	0.428	0.428	0.000	0.000	0.000	0.000
281	A	287	THR	0	-0.009	-0.028	22.339	-0.504	-0.504	0.000	0.000	0.000	0.000
282	A	288	TYR	0	-0.028	-0.029	20.766	0.469	0.469	0.000	0.000	0.000	0.000
283	A	289	MET	0	0.052	0.037	22.680	0.293	0.293	0.000	0.000	0.000	0.000
284	A	290	ARG	1	0.777	0.907	24.307	11.977	11.977	0.000	0.000	0.000	0.000
285	A	291	THR	0	0.003	-0.030	25.049	-0.277	-0.277	0.000	0.000	0.000	0.000
286	A	292	ASP	-1	-0.896	-0.957	27.366	-9.788	-9.788	0.000	0.000	0.000	0.000
287	A	293	SER	0	-0.010	0.011	27.850	0.391	0.391	0.000	0.000	0.000	0.000
288	A	294	THR	0	0.000	-0.002	29.936	-0.169	-0.169	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.912	0.951	23.108	12.093	12.093	0.000	0.000	0.000	0.000
290	A	296	VAL	0	0.009	0.008	27.405	-0.259	-0.259	0.000	0.000	0.000	0.000
291	A	297	SER	0	-0.047	-0.036	23.197	0.075	0.075	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.825	-0.926	25.150	-11.023	-11.023	0.000	0.000	0.000	0.000
293	A	299	TYR	0	-0.011	-0.014	22.210	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.012	0.003	24.673	0.187	0.187	0.000	0.000	0.000	0.000
295	A	301	LYS	1	0.922	0.958	26.325	10.348	10.348	0.000	0.000	0.000	0.000
296	A	302	GLU	-1	-0.866	-0.924	27.731	-9.790	-9.790	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.913	-0.958	25.785	-11.534	-11.534	0.000	0.000	0.000	0.000
298	A	304	ALA	0	-0.041	-0.026	29.013	0.290	0.290	0.000	0.000	0.000	0.000
299	A	305	ARG	1	0.909	0.955	30.871	9.965	9.965	0.000	0.000	0.000	0.000
300	A	306	ASN	0	0.041	0.035	29.882	0.564	0.564	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.004	0.010	32.514	0.230	0.230	0.000	0.000	0.000	0.000
302	A	308	ILE	0	-0.057	-0.042	34.446	0.262	0.262	0.000	0.000	0.000	0.000
303	A	309	THR	0	-0.007	-0.014	36.988	0.322	0.322	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.973	-0.971	35.388	-8.882	-8.882	0.000	0.000	0.000	0.000
305	A	311	VAL	0	-0.051	-0.013	37.282	0.194	0.194	0.000	0.000	0.000	0.000
306	A	312	PHE	0	-0.102	-0.081	39.111	0.227	0.227	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.099	0.066	41.283	0.227	0.227	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.936	-0.984	40.553	-7.671	-7.671	0.000	0.000	0.000	0.000
309	A	315	GLU	-1	-0.884	-0.939	41.965	-7.139	-7.139	0.000	0.000	0.000	0.000
310	A	316	TYR	0	-0.121	-0.096	41.844	0.088	0.088	0.000	0.000	0.000	0.000
311	A	317	VAL	0	-0.004	0.015	37.025	-0.154	-0.154	0.000	0.000	0.000	0.000
312	A	318	GLY	0	-0.091	-0.048	37.919	0.233	0.233	0.000	0.000	0.000	0.000
313	A	333	ALA	0	0.015	-0.005	20.555	0.148	0.148	0.000	0.000	0.000	0.000
314	A	334	HIS	0	0.037	0.017	22.072	-0.570	-0.570	0.000	0.000	0.000	0.000
315	A	335	GLU	-1	-0.810	-0.892	22.879	-12.554	-12.554	0.000	0.000	0.000	0.000
316	A	336	ALA	0	0.044	0.041	25.579	0.079	0.079	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.076	-0.011	26.643	-0.419	-0.419	0.000	0.000	0.000	0.000
318	A	338	ARG	1	0.801	0.883	22.478	13.090	13.090	0.000	0.000	0.000	0.000
319	A	339	PRO	0	0.017	0.011	26.609	-0.419	-0.419	0.000	0.000	0.000	0.000
320	A	340	THR	0	-0.057	-0.034	21.474	0.073	0.073	0.000	0.000	0.000	0.000
321	A	341	ASN	0	0.028	0.011	23.906	-0.114	-0.114	0.000	0.000	0.000	0.000
322	A	342	VAL	0	0.037	0.016	25.876	0.255	0.255	0.000	0.000	0.000	0.000
323	A	343	PHE	0	0.085	0.038	28.371	0.366	0.366	0.000	0.000	0.000	0.000
324	A	344	MET	0	-0.028	0.041	26.719	0.252	0.252	0.000	0.000	0.000	0.000
325	A	345	THR	0	0.037	0.021	29.699	0.161	0.161	0.000	0.000	0.000	0.000
326	A	346	PRO	0	0.010	-0.022	32.977	-0.114	-0.114	0.000	0.000	0.000	0.000
327	A	347	GLU	-1	-0.959	-0.977	34.705	-8.024	-8.024	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.888	-0.937	31.902	-9.812	-9.812	0.000	0.000	0.000	0.000
329	A	349	ALA	0	0.048	-0.003	30.634	-0.177	-0.177	0.000	0.000	0.000	0.000
330	A	350	GLY	0	-0.061	-0.034	31.556	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	351	LYS	1	0.912	0.973	31.095	9.603	9.603	0.000	0.000	0.000	0.000
332	A	352	TYR	0	-0.014	-0.013	27.747	-0.122	-0.122	0.000	0.000	0.000	0.000
333	A	353	LEU	0	-0.047	0.004	27.997	-0.152	-0.152	0.000	0.000	0.000	0.000
334	A	354	ASN	0	0.051	0.029	31.197	0.463	0.463	0.000	0.000	0.000	0.000
335	A	355	SER	0	0.059	0.007	33.735	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	356	ASP	-1	-0.904	-0.955	34.985	-8.169	-8.169	0.000	0.000	0.000	0.000
337	A	357	GLN	0	0.031	-0.006	28.347	0.047	0.047	0.000	0.000	0.000	0.000
338	A	358	LYS	1	0.989	1.007	32.340	8.349	8.349	0.000	0.000	0.000	0.000
339	A	359	LYS	1	0.968	0.985	34.227	7.696	7.696	0.000	0.000	0.000	0.000
340	A	360	LEU	0	-0.005	-0.001	30.811	0.075	0.075	0.000	0.000	0.000	0.000
341	A	361	TYR	0	-0.021	-0.028	28.309	-0.100	-0.100	0.000	0.000	0.000	0.000
342	A	362	GLU	-1	-0.903	-0.958	32.011	-8.081	-8.081	0.000	0.000	0.000	0.000
343	A	363	LEU	0	-0.025	-0.005	35.359	0.090	0.090	0.000	0.000	0.000	0.000
344	A	364	ILE	0	-0.027	-0.026	29.769	0.068	0.068	0.000	0.000	0.000	0.000
345	A	365	TRP	0	0.000	-0.015	31.224	0.166	0.166	0.000	0.000	0.000	0.000
346	A	366	LYS	1	0.936	0.970	33.300	7.882	7.882	0.000	0.000	0.000	0.000
347	A	367	ARG	1	0.844	0.928	35.160	8.363	8.363	0.000	0.000	0.000	0.000
348	A	368	PHE	0	-0.016	-0.012	29.674	0.034	0.034	0.000	0.000	0.000	0.000
349	A	369	LEU	0	0.079	0.050	33.613	0.047	0.047	0.000	0.000	0.000	0.000
350	A	370	ALA	0	0.016	0.004	35.302	0.125	0.125	0.000	0.000	0.000	0.000
351	A	371	SER	0	-0.071	-0.048	34.616	0.036	0.036	0.000	0.000	0.000	0.000
352	A	372	GLN	0	-0.061	-0.039	32.736	-0.125	-0.125	0.000	0.000	0.000	0.000
353	A	373	MET	0	-0.014	0.017	36.085	0.013	0.013	0.000	0.000	0.000	0.000
354	A	374	LYS	1	0.928	0.977	39.609	7.398	7.398	0.000	0.000	0.000	0.000
355	A	375	PRO	0	-0.017	-0.024	42.813	0.035	0.035	0.000	0.000	0.000	0.000
356	A	376	SER	0	-0.045	0.002	45.191	0.048	0.048	0.000	0.000	0.000	0.000
357	A	377	GLN	0	-0.037	-0.040	48.192	0.121	0.121	0.000	0.000	0.000	0.000
358	A	378	TYR	0	-0.032	-0.064	50.981	0.063	0.063	0.000	0.000	0.000	0.000
359	A	379	GLU	-1	-0.894	-0.938	55.001	-5.342	-5.342	0.000	0.000	0.000	0.000
360	A	380	GLU	-1	-0.990	-1.009	58.073	-5.457	-5.457	0.000	0.000	0.000	0.000
361	A	381	THR	0	0.027	0.020	59.856	0.069	0.069	0.000	0.000	0.000	0.000
362	A	382	ARG	1	0.911	0.954	61.141	5.099	5.099	0.000	0.000	0.000	0.000
363	A	383	PHE	0	0.054	0.020	64.841	0.039	0.039	0.000	0.000	0.000	0.000
364	A	384	VAL	0	-0.053	-0.029	68.508	-0.041	-0.041	0.000	0.000	0.000	0.000
365	A	385	LEU	0	0.022	0.034	71.430	0.037	0.037	0.000	0.000	0.000	0.000
366	A	386	ARG	1	0.949	0.980	74.463	3.967	3.967	0.000	0.000	0.000	0.000
367	A	387	THR	0	0.069	0.021	77.748	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	388	LYS	1	0.930	0.958	80.981	3.834	3.834	0.000	0.000	0.000	0.000
369	A	389	ASP	-1	-0.864	-0.927	84.020	-3.791	-3.791	0.000	0.000	0.000	0.000
370	A	390	GLY	0	-0.036	-0.016	81.799	0.023	0.023	0.000	0.000	0.000	0.000
371	A	391	LYS	1	0.903	0.967	81.503	3.674	3.674	0.000	0.000	0.000	0.000
372	A	392	TYR	0	-0.055	-0.046	77.791	-0.061	-0.061	0.000	0.000	0.000	0.000
373	A	393	ARG	1	0.854	0.930	72.159	4.348	4.348	0.000	0.000	0.000	0.000
374	A	394	PHE	0	0.010	-0.001	72.122	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	395	LYS	1	0.906	0.965	67.632	4.644	4.644	0.000	0.000	0.000	0.000
376	A	396	GLY	0	0.038	0.018	65.821	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	397	THR	0	-0.076	-0.036	60.463	0.000	0.000	0.000	0.000	0.000	0.000
378	A	398	VAL	0	0.013	0.034	61.685	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	399	LEU	0	-0.036	-0.021	55.322	-0.042	-0.042	0.000	0.000	0.000	0.000
380	A	400	LYS	1	1.064	1.038	58.839	5.240	5.240	0.000	0.000	0.000	0.000
381	A	401	LYS	1	0.937	0.964	51.695	6.051	6.051	0.000	0.000	0.000	0.000
382	A	402	ILE	0	-0.022	-0.001	54.057	0.051	0.051	0.000	0.000	0.000	0.000
383	A	403	PHE	0	0.014	-0.004	45.849	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	404	ASP	-1	-0.818	-0.906	48.295	-6.690	-6.690	0.000	0.000	0.000	0.000
385	A	405	GLY	0	0.036	0.034	45.286	-0.069	-0.069	0.000	0.000	0.000	0.000
386	A	406	TYR	0	0.030	-0.010	41.496	-0.038	-0.038	0.000	0.000	0.000	0.000
387	A	407	GLU	-1	-0.755	-0.830	42.982	-6.546	-6.546	0.000	0.000	0.000	0.000
388	A	408	LYS	1	0.931	0.989	43.848	6.921	6.921	0.000	0.000	0.000	0.000
389	A	409	VAL	0	-0.030	-0.017	38.475	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	410	TRP	0	-0.034	-0.018	38.687	-0.143	-0.143	0.000	0.000	0.000	0.000
391	A	411	LYS	1	0.867	0.928	42.681	7.157	7.157	0.000	0.000	0.000	0.000
392	A	412	THR	0	-0.027	-0.024	46.022	-0.063	-0.063	0.000	0.000	0.000	0.000
393	A	413	GLU	-1	-0.904	-0.935	48.683	-6.073	-6.073	0.000	0.000	0.000	0.000
394	A	414	ARG	1	0.815	0.898	48.505	6.333	6.333	0.000	0.000	0.000	0.000
395	A	415	ASN	0	0.002	0.003	54.723	0.040	0.040	0.000	0.000	0.000	0.000
396	A	416	THR	0	-0.053	-0.028	56.428	0.034	0.034	0.000	0.000	0.000	0.000
397	A	417	GLY	0	0.041	0.010	59.316	0.041	0.041	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.893	-0.945	62.670	-5.098	-5.098	0.000	0.000	0.000	0.000
399	A	419	PHE	0	0.001	-0.020	65.447	0.040	0.040	0.000	0.000	0.000	0.000
400	A	420	PRO	0	-0.034	-0.002	68.016	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	421	PHE	0	0.037	0.021	70.886	0.050	0.050	0.000	0.000	0.000	0.000
402	A	422	GLU	-1	-0.951	-0.968	72.038	-4.300	-4.300	0.000	0.000	0.000	0.000
403	A	423	GLU	-1	-0.871	-0.962	72.313	-4.390	-4.390	0.000	0.000	0.000	0.000
404	A	424	GLY	0	-0.037	-0.025	75.416	0.038	0.038	0.000	0.000	0.000	0.000
405	A	425	GLU	-1	-0.835	-0.909	76.485	-4.160	-4.160	0.000	0.000	0.000	0.000
406	A	426	SER	0	-0.077	-0.049	78.319	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	427	VAL	0	0.022	0.020	74.990	-0.016	-0.016	0.000	0.000	0.000	0.000
408	A	428	LYS	1	0.995	1.002	78.241	3.840	3.840	0.000	0.000	0.000	0.000
409	A	429	PRO	0	-0.042	-0.021	78.246	0.009	0.009	0.000	0.000	0.000	0.000
410	A	430	VAL	0	-0.020	-0.003	75.751	-0.069	-0.069	0.000	0.000	0.000	0.000
411	A	431	VAL	0	0.006	-0.004	75.296	0.052	0.052	0.000	0.000	0.000	0.000
412	A	432	VAL	0	0.043	0.022	74.897	-0.081	-0.081	0.000	0.000	0.000	0.000
413	A	433	LYS	1	0.923	0.970	68.364	4.669	4.669	0.000	0.000	0.000	0.000
414	A	434	ILE	0	0.033	0.015	73.195	-0.050	-0.050	0.000	0.000	0.000	0.000
415	A	435	GLU	-1	-0.923	-0.960	67.928	-4.680	-4.680	0.000	0.000	0.000	0.000
416	A	436	GLU	-1	-0.923	-0.955	71.549	-4.268	-4.268	0.000	0.000	0.000	0.000
417	A	437	GLN	0	-0.067	-0.042	65.729	-0.104	-0.104	0.000	0.000	0.000	0.000
418	A	438	GLU	-1	-0.873	-0.957	67.267	-4.499	-4.499	0.000	0.000	0.000	0.000
419	A	439	THR	0	-0.045	-0.019	64.330	-0.075	-0.075	0.000	0.000	0.000	0.000
420	A	440	LYS	1	0.936	0.969	60.483	4.912	4.912	0.000	0.000	0.000	0.000
421	A	441	PRO	0	0.038	0.043	58.801	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	442	LYS	1	0.967	0.965	52.028	5.794	5.794	0.000	0.000	0.000	0.000
423	A	443	PRO	0	0.001	0.025	51.908	0.023	0.023	0.000	0.000	0.000	0.000
424	A	444	ARG	1	0.880	0.907	51.365	5.514	5.514	0.000	0.000	0.000	0.000
425	A	445	TYR	0	-0.005	-0.001	46.197	-0.066	-0.066	0.000	0.000	0.000	0.000
426	A	446	THR	0	0.040	0.024	45.259	0.022	0.022	0.000	0.000	0.000	0.000
427	A	447	GLU	-1	-0.758	-0.888	39.854	-7.593	-7.593	0.000	0.000	0.000	0.000
428	A	448	GLY	0	0.053	0.028	40.526	-0.133	-0.133	0.000	0.000	0.000	0.000
429	A	449	SER	0	-0.005	-0.009	41.611	-0.083	-0.083	0.000	0.000	0.000	0.000
430	A	450	LEU	0	0.017	0.008	42.191	0.034	0.034	0.000	0.000	0.000	0.000
431	A	451	VAL	0	0.026	0.013	36.857	-0.047	-0.047	0.000	0.000	0.000	0.000
432	A	452	LYS	1	0.929	0.973	39.622	6.802	6.802	0.000	0.000	0.000	0.000
433	A	453	GLU	-1	-0.861	-0.924	41.481	-6.600	-6.600	0.000	0.000	0.000	0.000
434	A	454	MET	0	-0.030	-0.022	37.581	-0.036	-0.036	0.000	0.000	0.000	0.000
435	A	455	GLU	-1	-0.801	-0.878	36.224	-8.414	-8.414	0.000	0.000	0.000	0.000
436	A	456	ARG	1	0.840	0.931	38.893	6.479	6.479	0.000	0.000	0.000	0.000
437	A	457	LEU	0	-0.042	-0.026	42.214	0.049	0.049	0.000	0.000	0.000	0.000
438	A	458	GLY	0	0.046	0.048	38.545	0.034	0.034	0.000	0.000	0.000	0.000
439	A	459	ILE	0	0.007	0.006	38.174	-0.128	-0.128	0.000	0.000	0.000	0.000
440	A	460	GLY	0	-0.051	-0.025	36.023	-0.121	-0.121	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.850	0.904	30.802	8.618	8.618	0.000	0.000	0.000	0.000
442	A	462	PRO	0	0.013	0.008	28.330	0.062	0.062	0.000	0.000	0.000	0.000
443	A	463	SER	0	-0.010	-0.008	27.058	0.082	0.082	0.000	0.000	0.000	0.000
444	A	464	THR	0	0.002	-0.002	28.903	0.002	0.002	0.000	0.000	0.000	0.000
445	A	465	TYR	0	0.056	0.053	32.436	0.288	0.288	0.000	0.000	0.000	0.000
446	A	466	ALA	0	0.031	0.006	32.610	0.214	0.214	0.000	0.000	0.000	0.000
447	A	467	SER	0	-0.007	-0.009	31.932	0.239	0.239	0.000	0.000	0.000	0.000
448	A	468	THR	0	0.012	-0.004	34.016	0.176	0.176	0.000	0.000	0.000	0.000
449	A	469	ILE	0	0.032	0.012	37.121	0.208	0.208	0.000	0.000	0.000	0.000
450	A	470	LYS	1	0.920	0.969	34.001	8.543	8.543	0.000	0.000	0.000	0.000
451	A	471	LEU	0	-0.018	-0.003	37.141	0.137	0.137	0.000	0.000	0.000	0.000
452	A	472	LEU	0	0.044	0.024	38.912	0.171	0.171	0.000	0.000	0.000	0.000
453	A	473	LEU	0	-0.034	-0.013	41.209	0.180	0.180	0.000	0.000	0.000	0.000
454	A	474	ASN	0	-0.076	-0.050	38.511	-0.101	-0.101	0.000	0.000	0.000	0.000
455	A	475	ARG	1	0.869	0.948	38.154	7.458	7.458	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.042	0.043	43.923	0.128	0.128	0.000	0.000	0.000	0.000
457	A	477	TYR	0	-0.036	-0.048	44.260	0.184	0.184	0.000	0.000	0.000	0.000
458	A	478	ILE	0	0.020	0.009	43.773	0.092	0.092	0.000	0.000	0.000	0.000
459	A	479	LYS	1	0.963	0.987	47.043	5.926	5.926	0.000	0.000	0.000	0.000
460	A	480	LYS	1	0.865	0.924	42.542	7.083	7.083	0.000	0.000	0.000	0.000
461	A	481	ILE	0	-0.025	-0.014	48.304	0.035	0.035	0.000	0.000	0.000	0.000
462	A	482	ARG	1	0.987	0.981	51.013	5.597	5.597	0.000	0.000	0.000	0.000
463	A	483	GLY	0	0.018	0.008	47.265	0.010	0.010	0.000	0.000	0.000	0.000
464	A	484	TYR	0	-0.019	0.002	47.465	-0.092	-0.092	0.000	0.000	0.000	0.000
465	A	485	LEU	0	-0.052	-0.034	44.226	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	486	TYR	0	-0.004	-0.001	48.723	0.068	0.068	0.000	0.000	0.000	0.000
467	A	487	PRO	0	0.060	0.046	50.206	-0.135	-0.135	0.000	0.000	0.000	0.000
468	A	488	THR	0	-0.017	-0.015	50.197	0.103	0.103	0.000	0.000	0.000	0.000
469	A	489	ILE	0	0.034	0.016	52.641	0.004	0.004	0.000	0.000	0.000	0.000
470	A	490	VAL	0	-0.030	-0.015	49.536	0.005	0.005	0.000	0.000	0.000	0.000
471	A	491	GLY	0	0.011	0.007	49.158	-0.050	-0.050	0.000	0.000	0.000	0.000
472	A	492	SER	0	0.004	-0.012	50.050	-0.042	-0.042	0.000	0.000	0.000	0.000
473	A	493	VAL	0	-0.028	-0.006	53.174	0.038	0.038	0.000	0.000	0.000	0.000
474	A	494	VAL	0	-0.018	-0.006	47.521	0.017	0.017	0.000	0.000	0.000	0.000
475	A	495	MET	0	-0.027	-0.015	47.646	-0.081	-0.081	0.000	0.000	0.000	0.000
476	A	496	ASP	-1	-0.802	-0.891	50.590	-5.367	-5.367	0.000	0.000	0.000	0.000
477	A	497	TYR	0	-0.079	-0.084	50.549	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	498	LEU	0	-0.026	-0.027	46.473	-0.016	-0.016	0.000	0.000	0.000	0.000
479	A	499	GLU	-1	-0.897	-0.967	50.372	-5.775	-5.775	0.000	0.000	0.000	0.000
480	A	500	LYS	1	0.833	0.911	52.444	5.301	5.301	0.000	0.000	0.000	0.000
481	A	501	LYS	1	0.910	0.958	52.421	5.424	5.424	0.000	0.000	0.000	0.000
482	A	502	TYR	0	0.035	0.023	47.577	-0.067	-0.067	0.000	0.000	0.000	0.000
483	A	503	SER	0	0.012	0.016	49.007	-0.150	-0.150	0.000	0.000	0.000	0.000
484	A	504	ASP	-1	-0.844	-0.918	49.020	-6.000	-6.000	0.000	0.000	0.000	0.000
485	A	505	VAL	0	0.019	0.009	44.196	-0.133	-0.133	0.000	0.000	0.000	0.000
486	A	506	VAL	0	-0.050	-0.028	44.427	-0.184	-0.184	0.000	0.000	0.000	0.000
487	A	507	SER	0	-0.051	-0.012	45.957	-0.046	-0.046	0.000	0.000	0.000	0.000
488	A	508	VAL	0	0.017	-0.012	44.385	-0.156	-0.156	0.000	0.000	0.000	0.000
489	A	509	SER	0	-0.021	-0.008	43.727	-0.203	-0.203	0.000	0.000	0.000	0.000
490	A	510	PHE	0	0.141	0.070	42.277	-0.170	-0.170	0.000	0.000	0.000	0.000
491	A	511	THR	0	-0.044	-0.034	39.512	-0.228	-0.228	0.000	0.000	0.000	0.000
492	A	512	ALA	0	-0.032	-0.023	39.207	-0.226	-0.226	0.000	0.000	0.000	0.000
493	A	513	GLU	-1	-0.921	-0.948	39.072	-7.159	-7.159	0.000	0.000	0.000	0.000
494	A	514	MET	0	0.023	0.013	36.612	-0.183	-0.183	0.000	0.000	0.000	0.000
495	A	515	GLU	-1	-0.799	-0.884	34.016	-8.927	-8.927	0.000	0.000	0.000	0.000
496	A	516	LYS	1	0.947	0.973	34.187	7.313	7.313	0.000	0.000	0.000	0.000
497	A	517	ASP	-1	-0.781	-0.888	34.808	-8.026	-8.026	0.000	0.000	0.000	0.000
498	A	518	LEU	0	-0.100	-0.055	31.012	-0.315	-0.315	0.000	0.000	0.000	0.000
499	A	519	ASP	-1	-0.800	-0.873	30.295	-9.589	-9.589	0.000	0.000	0.000	0.000
500	A	520	GLU	-1	-0.932	-0.977	30.287	-8.491	-8.491	0.000	0.000	0.000	0.000
501	A	521	VAL	0	-0.046	-0.005	28.407	-0.190	-0.190	0.000	0.000	0.000	0.000
502	A	522	GLU	-1	-0.894	-0.950	24.903	-11.634	-11.634	0.000	0.000	0.000	0.000
503	A	523	GLN	0	-0.036	-0.033	26.162	-0.153	-0.153	0.000	0.000	0.000	0.000
504	A	524	GLY	0	-0.048	-0.020	28.474	-0.042	-0.042	0.000	0.000	0.000	0.000
505	A	525	LYS	1	0.887	0.952	29.288	9.259	9.259	0.000	0.000	0.000	0.000
506	A	526	LYS	1	0.962	0.993	32.371	8.043	8.043	0.000	0.000	0.000	0.000
507	A	527	THR	0	-0.047	-0.011	31.803	-0.398	-0.398	0.000	0.000	0.000	0.000
508	A	528	ASP	-1	-0.758	-0.876	29.526	-9.440	-9.440	0.000	0.000	0.000	0.000
509	A	529	LYS	1	0.876	0.931	31.160	9.280	9.280	0.000	0.000	0.000	0.000
510	A	530	ILE	0	0.018	0.006	34.730	0.155	0.155	0.000	0.000	0.000	0.000
511	A	531	VAL	0	0.058	0.034	34.691	0.161	0.161	0.000	0.000	0.000	0.000
512	A	532	LEU	0	-0.071	-0.041	32.586	0.121	0.121	0.000	0.000	0.000	0.000
513	A	533	ARG	1	0.862	0.911	36.686	7.898	7.898	0.000	0.000	0.000	0.000
514	A	534	GLU	-1	-0.902	-0.920	39.989	-6.953	-6.953	0.000	0.000	0.000	0.000
515	A	535	PHE	0	0.021	-0.006	39.324	0.154	0.154	0.000	0.000	0.000	0.000
516	A	536	TYR	0	-0.021	-0.025	40.316	0.145	0.145	0.000	0.000	0.000	0.000
517	A	537	GLU	-1	-0.896	-0.918	42.142	-6.187	-6.187	0.000	0.000	0.000	0.000
518	A	538	SER	0	0.030	0.006	44.879	0.172	0.172	0.000	0.000	0.000	0.000
519	A	539	PHE	0	-0.074	-0.054	43.538	0.105	0.105	0.000	0.000	0.000	0.000
520	A	540	SER	0	-0.085	-0.061	45.282	0.150	0.150	0.000	0.000	0.000	0.000
521	A	541	SER	0	0.004	0.016	46.882	0.136	0.136	0.000	0.000	0.000	0.000
522	A	542	VAL	0	-0.010	-0.004	48.797	0.128	0.128	0.000	0.000	0.000	0.000
523	A	543	PHE	0	-0.087	-0.045	46.861	0.031	0.031	0.000	0.000	0.000	0.000
524	A	544	ASP	-1	-0.843	-0.910	49.310	-5.519	-5.519	0.000	0.000	0.000	0.000
525	A	545	ARG	1	0.900	0.937	45.648	6.306	6.306	0.000	0.000	0.000	0.000
526	A	546	ASN	0	-0.056	-0.028	50.726	-0.109	-0.109	0.000	0.000	0.000	0.000
527	A	547	ASP	-1	-0.729	-0.816	53.354	-5.365	-5.365	0.000	0.000	0.000	0.000
528	A	548	ARG	1	0.886	0.944	54.514	5.236	5.236	0.000	0.000	0.000	0.000
529	A	549	ILE	0	-0.041	-0.019	55.575	0.083	0.083	0.000	0.000	0.000	0.000
530	A	550	VAL	0	-0.029	-0.014	58.206	-0.039	-0.039	0.000	0.000	0.000	0.000
531	A	551	VAL	0	-0.022	-0.007	57.485	0.014	0.014	0.000	0.000	0.000	0.000
532	A	552	ASP	-1	-0.846	-0.924	60.342	-4.599	-4.599	0.000	0.000	0.000	0.000
533	A	553	PHE	0	-0.033	0.007	58.013	0.006	0.006	0.000	0.000	0.000	0.000
534	A	554	PRO	0	0.050	0.030	63.768	0.043	0.043	0.000	0.000	0.000	0.000
535	A	555	THR	0	0.019	0.003	64.231	-0.086	-0.086	0.000	0.000	0.000	0.000
536	A	556	ASN	0	-0.013	0.002	64.431	0.052	0.052	0.000	0.000	0.000	0.000
537	A	557	GLN	0	-0.031	-0.017	65.041	0.073	0.073	0.000	0.000	0.000	0.000
538	A	558	LYS	1	0.994	1.000	68.325	4.308	4.308	0.000	0.000	0.000	0.000
539	A	559	CYS	0	-0.010	0.012	69.028	-0.021	-0.021	0.000	0.000	0.000	0.000
540	A	560	SER	0	0.003	-0.023	73.399	0.005	0.005	0.000	0.000	0.000	0.000
541	A	561	CYS	0	-0.151	-0.157	76.596	0.012	0.012	0.000	0.000	0.000	0.000
542	A	562	GLY	0	0.011	0.022	77.323	0.045	0.045	0.000	0.000	0.000	0.000
543	A	563	LYS	1	0.944	0.977	75.428	3.944	3.944	0.000	0.000	0.000	0.000
544	A	564	GLU	-1	-0.922	-0.968	71.031	-4.395	-4.395	0.000	0.000	0.000	0.000
545	A	565	MET	0	-0.077	-0.030	68.297	0.003	0.003	0.000	0.000	0.000	0.000
546	A	566	ARG	1	0.878	0.930	66.783	4.545	4.545	0.000	0.000	0.000	0.000
547	A	567	LEU	0	-0.018	-0.004	58.877	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	568	SER	0	-0.001	-0.003	62.570	0.040	0.040	0.000	0.000	0.000	0.000
549	A	569	PHE	0	0.048	0.014	54.454	-0.073	-0.073	0.000	0.000	0.000	0.000
550	A	570	GLY	0	0.033	0.018	59.878	0.054	0.054	0.000	0.000	0.000	0.000
551	A	571	LYS	1	0.949	0.961	58.362	4.958	4.958	0.000	0.000	0.000	0.000
552	A	572	TYR	0	-0.043	-0.028	57.621	-0.070	-0.070	0.000	0.000	0.000	0.000
553	A	573	GLY	0	0.007	0.017	56.773	-0.019	-0.019	0.000	0.000	0.000	0.000
554	A	574	PHE	0	0.049	0.019	53.885	0.095	0.095	0.000	0.000	0.000	0.000
555	A	575	TYR	0	-0.040	-0.022	59.064	0.005	0.005	0.000	0.000	0.000	0.000
556	A	576	LEU	0	0.038	0.026	62.703	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	577	LYS	1	0.964	0.970	65.632	4.594	4.594	0.000	0.000	0.000	0.000
558	A	579	GLU	-1	-0.949	-0.947	72.410	-4.206	-4.206	0.000	0.000	0.000	0.000
559	A	580	CYM	-1	-0.764	-0.809	75.179	-3.928	-3.928	0.000	0.000	0.000	0.000
560	A	581	GLY	0	0.057	0.011	74.924	0.012	0.012	0.000	0.000	0.000	0.000
561	A	582	LYS	1	0.936	0.960	71.841	4.155	4.155	0.000	0.000	0.000	0.000
562	A	583	THR	0	-0.013	-0.009	67.335	-0.024	-0.024	0.000	0.000	0.000	0.000
563	A	584	ARG	1	0.959	0.996	65.312	4.668	4.668	0.000	0.000	0.000	0.000
564	A	585	SER	0	-0.021	-0.013	61.184	-0.037	-0.037	0.000	0.000	0.000	0.000
565	A	586	VAL	0	0.048	0.024	58.946	0.019	0.019	0.000	0.000	0.000	0.000
566	A	587	LYS	1	0.979	0.985	54.776	5.361	5.361	0.000	0.000	0.000	0.000
567	A	588	ASN	0	0.042	0.004	50.796	0.110	0.110	0.000	0.000	0.000	0.000
568	A	589	ASP	-1	-0.935	-0.973	50.352	-6.010	-6.010	0.000	0.000	0.000	0.000
569	A	590	GLU	-1	-0.908	-0.954	52.377	-5.183	-5.183	0.000	0.000	0.000	0.000
570	A	591	ILE	0	-0.042	-0.031	53.438	-0.071	-0.071	0.000	0.000	0.000	0.000
571	A	592	ALA	0	0.009	0.002	55.276	0.112	0.112	0.000	0.000	0.000	0.000
572	A	593	VAL	0	-0.006	0.014	55.334	-0.125	-0.125	0.000	0.000	0.000	0.000
573	A	594	ILE	0	0.000	0.001	56.271	0.097	0.097	0.000	0.000	0.000	0.000
574	A	595	ASP	-1	-0.883	-0.959	58.062	-5.156	-5.156	0.000	0.000	0.000	0.000
575	A	596	ASP	-1	-0.851	-0.918	60.715	-4.828	-4.828	0.000	0.000	0.000	0.000
576	A	597	GLY	0	-0.013	-0.002	61.437	0.071	0.071	0.000	0.000	0.000	0.000
577	A	598	LYS	1	0.908	0.966	62.586	4.618	4.618	0.000	0.000	0.000	0.000
578	A	599	ILE	0	-0.036	-0.017	57.469	-0.074	-0.074	0.000	0.000	0.000	0.000
579	A	600	PHE	0	-0.016	-0.019	60.636	0.120	0.120	0.000	0.000	0.000	0.000
580	A	601	LEU	0	0.018	-0.006	59.585	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)