FMO DATABASE

FMODB ID: 2N17R

Calculation Name: 5GTM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GTM

Chain ID: A

ChEMBL ID:

UniProt ID: P20591

Base Structure: X-ray

Registration Date: 2023-09-24

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	527
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9200840.98858
FMO2-HF: Nuclear repulsion	8987819.559388
FMO2-HF: Total energy	-213021.429191
FMO2-MP2: Total energy	-213646.832892

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:48:LYS)

Summations of interaction energy for fragment #1(A:48: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.
-102.185	-99.586	5.826	-3.885	-4.538	-0.005

Interaction energy analysis for fragmet #1(A:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.984 / q_NPA : 0.971

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	50	ARG	1	0.974	0.974	3.799	20.608	22.151	-0.012	-0.650	-0.881	0.001
4	A	51	PRO	0	0.029	0.004	2.197	-0.266	0.387	0.919	-0.471	-1.100	0.001
5	A	52	CYS	0	-0.016	0.016	2.779	0.727	0.253	4.896	-2.595	-1.826	-0.007
6	A	53	ILE	0	0.073	0.039	4.912	2.443	2.519	-0.001	-0.013	-0.062	0.000
7	A	54	ASP	-1	-0.813	-0.874	7.105	-19.728	-19.728	0.000	0.000	0.000	0.000
8	A	55	LEU	0	-0.002	0.011	7.594	2.032	2.032	0.000	0.000	0.000	0.000
9	A	56	ILE	0	0.038	0.021	9.232	1.552	1.552	0.000	0.000	0.000	0.000
10	A	57	ASP	-1	-0.716	-0.853	11.533	-17.559	-17.559	0.000	0.000	0.000	0.000
11	A	58	SER	0	-0.044	-0.033	11.854	1.152	1.152	0.000	0.000	0.000	0.000
12	A	59	LEU	0	-0.017	-0.008	12.978	0.950	0.950	0.000	0.000	0.000	0.000
13	A	60	ARG	1	0.847	0.908	14.529	16.884	16.884	0.000	0.000	0.000	0.000
14	A	61	ALA	0	-0.003	-0.002	16.980	0.666	0.666	0.000	0.000	0.000	0.000
15	A	62	LEU	0	-0.076	-0.025	17.561	0.495	0.495	0.000	0.000	0.000	0.000
16	A	63	GLY	0	0.033	0.029	20.048	0.519	0.519	0.000	0.000	0.000	0.000
17	A	64	VAL	0	-0.008	-0.016	18.492	0.350	0.350	0.000	0.000	0.000	0.000
18	A	65	GLU	-1	-0.808	-0.888	19.176	-13.617	-13.617	0.000	0.000	0.000	0.000
19	A	66	GLN	0	-0.007	0.008	21.511	0.310	0.310	0.000	0.000	0.000	0.000
20	A	67	ASP	-1	-0.820	-0.893	23.989	-10.160	-10.160	0.000	0.000	0.000	0.000
21	A	68	LEU	0	-0.025	-0.012	18.139	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	69	ALA	0	-0.035	-0.008	19.773	0.037	0.037	0.000	0.000	0.000	0.000
23	A	70	LEU	0	-0.014	0.005	15.277	-0.628	-0.628	0.000	0.000	0.000	0.000
24	A	71	PRO	0	-0.026	-0.011	12.031	0.198	0.198	0.000	0.000	0.000	0.000
25	A	72	ALA	0	-0.016	-0.007	13.709	-0.399	-0.399	0.000	0.000	0.000	0.000
26	A	73	ILE	0	0.027	0.019	13.474	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	74	ALA	0	0.003	0.009	16.922	0.484	0.484	0.000	0.000	0.000	0.000
28	A	75	VAL	0	0.000	-0.004	20.419	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	76	ILE	0	0.006	0.009	22.695	0.615	0.615	0.000	0.000	0.000	0.000
30	A	77	GLY	0	-0.019	-0.006	26.065	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	78	ASP	-1	-0.763	-0.901	28.833	-9.434	-9.434	0.000	0.000	0.000	0.000
32	A	79	GLN	0	0.005	-0.007	31.997	0.003	0.003	0.000	0.000	0.000	0.000
33	A	80	SER	0	-0.034	-0.025	34.824	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	81	SER	0	0.054	0.040	29.665	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	82	GLY	0	-0.050	-0.025	30.279	-0.188	-0.188	0.000	0.000	0.000	0.000
36	A	83	LYS	1	0.873	0.927	25.553	11.306	11.306	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.008	-0.006	26.288	-0.358	-0.358	0.000	0.000	0.000	0.000
38	A	85	SER	0	0.027	0.012	27.213	-0.228	-0.228	0.000	0.000	0.000	0.000
39	A	86	VAL	0	-0.004	-0.001	22.513	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	87	LEU	0	0.011	0.002	21.282	-0.598	-0.598	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-0.879	-0.921	22.614	-10.890	-10.890	0.000	0.000	0.000	0.000
42	A	89	ALA	0	-0.046	-0.011	23.194	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	90	LEU	0	-0.049	-0.015	17.219	-0.448	-0.448	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.036	-0.049	19.335	-0.268	-0.268	0.000	0.000	0.000	0.000
45	A	92	GLY	0	0.018	0.007	21.066	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	93	VAL	0	-0.045	-0.015	23.492	0.437	0.437	0.000	0.000	0.000	0.000
47	A	104	ARG	1	0.979	0.996	30.032	9.589	9.589	0.000	0.000	0.000	0.000
48	A	105	CYS	0	-0.058	-0.042	29.707	0.181	0.181	0.000	0.000	0.000	0.000
49	A	106	PRO	0	0.036	0.007	24.489	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	107	LEU	0	0.016	0.035	23.961	0.052	0.052	0.000	0.000	0.000	0.000
51	A	108	VAL	0	-0.011	-0.006	17.690	-0.503	-0.503	0.000	0.000	0.000	0.000
52	A	109	LEU	0	0.022	0.002	18.516	0.187	0.187	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.851	0.937	11.083	17.558	17.558	0.000	0.000	0.000	0.000
54	A	111	LEU	0	-0.035	-0.010	14.484	0.636	0.636	0.000	0.000	0.000	0.000
55	A	112	LYS	1	0.818	0.884	8.913	21.037	21.037	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.962	1.013	12.169	23.078	23.078	0.000	0.000	0.000	0.000
57	A	114	LEU	0	-0.074	-0.020	13.647	-0.723	-0.723	0.000	0.000	0.000	0.000
58	A	115	VAL	0	-0.016	-0.017	12.809	0.054	0.054	0.000	0.000	0.000	0.000
59	A	116	ASN	0	-0.001	-0.019	15.743	0.584	0.584	0.000	0.000	0.000	0.000
60	A	117	GLU	-1	-0.802	-0.869	17.897	-13.102	-13.102	0.000	0.000	0.000	0.000
61	A	118	ASP	-1	-0.806	-0.871	19.388	-11.947	-11.947	0.000	0.000	0.000	0.000
62	A	119	LYS	1	0.823	0.871	21.085	12.092	12.092	0.000	0.000	0.000	0.000
63	A	120	TRP	0	0.069	0.053	22.232	0.042	0.042	0.000	0.000	0.000	0.000
64	A	121	ARG	1	0.796	0.846	16.614	13.421	13.421	0.000	0.000	0.000	0.000
65	A	122	GLY	0	0.059	0.045	20.955	-0.400	-0.400	0.000	0.000	0.000	0.000
66	A	123	LYS	1	0.887	0.956	18.113	13.666	13.666	0.000	0.000	0.000	0.000
67	A	124	VAL	0	0.002	0.005	22.160	-0.428	-0.428	0.000	0.000	0.000	0.000
68	A	125	SER	0	0.071	0.036	22.174	0.216	0.216	0.000	0.000	0.000	0.000
69	A	126	TYR	0	-0.008	-0.002	24.908	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	127	GLN	0	-0.064	-0.055	27.357	0.343	0.343	0.000	0.000	0.000	0.000
71	A	128	ASP	-1	-0.908	-0.946	26.154	-9.617	-9.617	0.000	0.000	0.000	0.000
72	A	129	TYR	0	-0.066	-0.024	27.112	0.006	0.006	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.936	-0.988	23.526	-11.253	-11.253	0.000	0.000	0.000	0.000
74	A	131	ILE	0	-0.063	-0.018	26.693	0.346	0.346	0.000	0.000	0.000	0.000
75	A	132	GLU	-1	-0.958	-0.992	23.477	-11.429	-11.429	0.000	0.000	0.000	0.000
76	A	133	ILE	0	-0.020	-0.004	25.639	0.290	0.290	0.000	0.000	0.000	0.000
77	A	134	SER	0	-0.028	-0.016	25.515	-0.357	-0.357	0.000	0.000	0.000	0.000
78	A	135	ASP	-1	-0.840	-0.912	26.880	-9.786	-9.786	0.000	0.000	0.000	0.000
79	A	136	ALA	0	-0.003	-0.006	25.874	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	137	SER	0	-0.070	-0.051	27.562	0.049	0.049	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.919	-0.969	30.869	-8.644	-8.644	0.000	0.000	0.000	0.000
82	A	139	VAL	0	-0.018	-0.013	26.032	0.092	0.092	0.000	0.000	0.000	0.000
83	A	140	GLU	-1	-0.912	-0.968	29.039	-8.630	-8.630	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.982	0.988	31.496	8.197	8.197	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.778	-0.878	29.674	-8.684	-8.684	0.000	0.000	0.000	0.000
86	A	143	ILE	0	0.001	0.014	26.976	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	144	ASN	0	-0.054	-0.037	30.251	0.007	0.007	0.000	0.000	0.000	0.000
88	A	145	LYS	1	0.794	0.881	33.386	8.734	8.734	0.000	0.000	0.000	0.000
89	A	146	ALA	0	0.034	0.025	30.053	0.170	0.170	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.019	-0.014	30.954	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	148	ASN	0	-0.075	-0.026	33.037	0.219	0.219	0.000	0.000	0.000	0.000
92	A	149	ALA	0	-0.043	-0.004	33.892	0.198	0.198	0.000	0.000	0.000	0.000
93	A	159	HIS	0	0.011	-0.019	28.832	0.207	0.207	0.000	0.000	0.000	0.000
94	A	160	GLU	-1	-0.870	-0.911	27.983	-9.456	-9.456	0.000	0.000	0.000	0.000
95	A	161	LEU	0	-0.037	-0.021	21.156	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	162	ILE	0	0.025	0.025	24.882	0.195	0.195	0.000	0.000	0.000	0.000
97	A	163	THR	0	-0.086	-0.033	19.496	-0.614	-0.614	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.035	0.015	20.543	0.460	0.460	0.000	0.000	0.000	0.000
99	A	165	GLU	-1	-0.900	-0.943	15.411	-15.852	-15.852	0.000	0.000	0.000	0.000
100	A	166	ILE	0	0.027	0.011	17.999	0.586	0.586	0.000	0.000	0.000	0.000
101	A	167	SER	0	-0.031	-0.037	16.396	-0.973	-0.973	0.000	0.000	0.000	0.000
102	A	168	SER	0	0.045	0.020	17.943	0.486	0.486	0.000	0.000	0.000	0.000
103	A	169	ARG	1	0.866	0.917	17.348	12.937	12.937	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.912	-0.947	16.872	-15.317	-15.317	0.000	0.000	0.000	0.000
105	A	171	VAL	0	-0.037	0.007	15.945	-0.582	-0.582	0.000	0.000	0.000	0.000
106	A	172	PRO	0	-0.033	-0.020	12.871	-1.031	-1.031	0.000	0.000	0.000	0.000
107	A	173	ASP	-1	-0.845	-0.939	8.953	-23.833	-23.833	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.036	-0.034	9.914	-2.243	-2.243	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.019	-0.035	12.095	1.074	1.074	0.000	0.000	0.000	0.000
110	A	176	LEU	0	-0.025	0.000	13.891	-0.385	-0.385	0.000	0.000	0.000	0.000
111	A	177	ILE	0	-0.001	0.002	17.044	0.428	0.428	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.785	-0.882	20.055	-11.822	-11.822	0.000	0.000	0.000	0.000
113	A	179	LEU	0	0.012	0.007	23.460	0.408	0.408	0.000	0.000	0.000	0.000
114	A	180	PRO	0	-0.032	-0.023	26.457	0.057	0.057	0.000	0.000	0.000	0.000
115	A	181	GLY	0	-0.010	-0.002	30.183	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.021	0.005	30.586	0.279	0.279	0.000	0.000	0.000	0.000
117	A	183	THR	0	-0.048	-0.017	33.719	0.166	0.166	0.000	0.000	0.000	0.000
118	A	194	ILE	0	0.006	-0.016	39.273	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	195	GLY	0	0.106	0.050	37.893	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	196	TYR	0	0.024	0.000	36.810	-0.258	-0.258	0.000	0.000	0.000	0.000
121	A	197	LYS	1	0.950	0.978	36.090	7.457	7.457	0.000	0.000	0.000	0.000
122	A	198	ILE	0	0.054	0.038	32.110	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	199	LYS	1	0.914	0.943	31.714	8.736	8.736	0.000	0.000	0.000	0.000
124	A	200	THR	0	-0.006	0.001	31.323	-0.300	-0.300	0.000	0.000	0.000	0.000
125	A	201	LEU	0	-0.041	-0.014	27.963	-0.213	-0.213	0.000	0.000	0.000	0.000
126	A	202	ILE	0	0.045	0.013	27.224	-0.388	-0.388	0.000	0.000	0.000	0.000
127	A	203	LYS	1	0.867	0.915	26.736	9.203	9.203	0.000	0.000	0.000	0.000
128	A	204	LYS	1	0.829	0.916	26.924	9.452	9.452	0.000	0.000	0.000	0.000
129	A	205	TYR	0	-0.023	-0.015	21.379	0.004	0.004	0.000	0.000	0.000	0.000
130	A	206	ILE	0	0.038	0.013	22.711	-0.530	-0.530	0.000	0.000	0.000	0.000
131	A	207	GLN	0	-0.009	-0.023	23.623	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	208	ARG	1	0.903	0.973	21.120	12.597	12.597	0.000	0.000	0.000	0.000
133	A	209	GLN	0	0.041	0.017	20.507	-0.395	-0.395	0.000	0.000	0.000	0.000
134	A	210	GLU	-1	-0.786	-0.910	15.700	-17.534	-17.534	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.091	-0.056	16.442	-1.078	-1.078	0.000	0.000	0.000	0.000
136	A	212	ILE	0	-0.010	0.001	14.018	0.205	0.205	0.000	0.000	0.000	0.000
137	A	213	SER	0	-0.037	-0.012	18.147	0.197	0.197	0.000	0.000	0.000	0.000
138	A	214	LEU	0	0.025	-0.003	18.315	-0.324	-0.324	0.000	0.000	0.000	0.000
139	A	215	VAL	0	0.016	0.007	21.113	0.520	0.520	0.000	0.000	0.000	0.000
140	A	216	VAL	0	-0.012	0.001	23.882	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	217	VAL	0	-0.001	-0.007	26.247	0.473	0.473	0.000	0.000	0.000	0.000
142	A	218	PRO	0	-0.024	-0.008	29.003	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	219	SER	0	0.017	-0.015	29.851	0.171	0.171	0.000	0.000	0.000	0.000
144	A	220	ASN	0	0.006	0.010	31.475	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	221	VAL	0	-0.041	0.004	34.640	0.268	0.268	0.000	0.000	0.000	0.000
146	A	222	ASP	-1	-0.812	-0.900	34.035	-9.257	-9.257	0.000	0.000	0.000	0.000
147	A	223	ILE	0	0.065	0.011	29.132	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	224	ALA	0	-0.025	-0.007	32.291	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	225	THR	0	-0.066	-0.032	34.509	0.138	0.138	0.000	0.000	0.000	0.000
150	A	226	THR	0	-0.042	-0.008	31.597	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	227	GLU	-1	-0.738	-0.873	33.129	-9.046	-9.046	0.000	0.000	0.000	0.000
152	A	228	ALA	0	-0.014	-0.002	28.399	-0.181	-0.181	0.000	0.000	0.000	0.000
153	A	229	LEU	0	0.034	0.009	26.235	-0.320	-0.320	0.000	0.000	0.000	0.000
154	A	230	SER	0	0.066	0.066	29.008	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	231	MET	0	-0.048	-0.020	29.729	0.018	0.018	0.000	0.000	0.000	0.000
156	A	232	ALA	0	-0.020	-0.020	25.112	-0.167	-0.167	0.000	0.000	0.000	0.000
157	A	233	GLN	0	-0.010	-0.002	26.513	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	234	GLU	-1	-0.918	-0.952	28.614	-9.503	-9.503	0.000	0.000	0.000	0.000
159	A	235	VAL	0	-0.090	-0.029	25.028	0.069	0.069	0.000	0.000	0.000	0.000
160	A	236	ASP	-1	-0.828	-0.909	22.394	-14.517	-14.517	0.000	0.000	0.000	0.000
161	A	237	PRO	0	0.020	0.019	25.296	-0.064	-0.064	0.000	0.000	0.000	0.000
162	A	238	GLU	-1	-0.942	-0.974	23.970	-11.464	-11.464	0.000	0.000	0.000	0.000
163	A	239	GLY	0	0.025	0.028	23.296	-0.314	-0.314	0.000	0.000	0.000	0.000
164	A	240	ASP	-1	-0.850	-0.954	19.521	-16.089	-16.089	0.000	0.000	0.000	0.000
165	A	241	ARG	1	0.691	0.842	17.975	12.827	12.827	0.000	0.000	0.000	0.000
166	A	242	THR	0	0.011	-0.007	19.093	0.027	0.027	0.000	0.000	0.000	0.000
167	A	243	ILE	0	-0.027	-0.009	15.209	-0.574	-0.574	0.000	0.000	0.000	0.000
168	A	244	GLY	0	0.020	0.021	19.826	0.562	0.562	0.000	0.000	0.000	0.000
169	A	245	ILE	0	-0.033	-0.027	19.651	-0.472	-0.472	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.026	0.020	23.526	0.583	0.583	0.000	0.000	0.000	0.000
171	A	247	THR	0	0.018	-0.015	26.115	-0.130	-0.130	0.000	0.000	0.000	0.000
172	A	248	LYS	1	0.847	0.911	28.311	9.931	9.931	0.000	0.000	0.000	0.000
173	A	249	PRO	0	0.058	0.036	28.728	0.295	0.295	0.000	0.000	0.000	0.000
174	A	250	ASP	-1	-0.837	-0.901	31.584	-9.377	-9.377	0.000	0.000	0.000	0.000
175	A	251	LEU	0	-0.056	-0.020	34.817	0.190	0.190	0.000	0.000	0.000	0.000
176	A	252	VAL	0	-0.012	-0.013	33.229	0.071	0.071	0.000	0.000	0.000	0.000
177	A	253	ASP	-1	-0.897	-0.933	36.473	-7.674	-7.674	0.000	0.000	0.000	0.000
178	A	254	LYS	1	0.930	0.947	39.171	7.587	7.587	0.000	0.000	0.000	0.000
179	A	255	GLY	0	-0.036	-0.016	40.234	0.207	0.207	0.000	0.000	0.000	0.000
180	A	256	THR	0	-0.059	-0.020	38.072	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	257	GLU	-1	-0.804	-0.923	34.689	-8.583	-8.583	0.000	0.000	0.000	0.000
182	A	258	ASP	-1	-0.854	-0.935	33.369	-9.087	-9.087	0.000	0.000	0.000	0.000
183	A	259	LYS	1	0.925	0.958	32.989	8.512	8.512	0.000	0.000	0.000	0.000
184	A	260	VAL	0	-0.038	-0.012	29.640	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	261	VAL	0	-0.011	-0.016	28.635	-0.482	-0.482	0.000	0.000	0.000	0.000
186	A	262	ASP	-1	-0.849	-0.929	28.147	-10.462	-10.462	0.000	0.000	0.000	0.000
187	A	263	VAL	0	-0.075	-0.030	27.150	-0.330	-0.330	0.000	0.000	0.000	0.000
188	A	264	VAL	0	-0.015	-0.008	23.376	-0.488	-0.488	0.000	0.000	0.000	0.000
189	A	265	ARG	1	0.738	0.845	23.427	10.848	10.848	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.047	-0.040	22.786	-0.253	-0.253	0.000	0.000	0.000	0.000
191	A	267	LEU	0	-0.013	0.000	24.941	0.037	0.037	0.000	0.000	0.000	0.000
192	A	268	VAL	0	-0.010	0.014	28.376	0.314	0.314	0.000	0.000	0.000	0.000
193	A	269	PHE	0	0.001	0.004	25.927	0.082	0.082	0.000	0.000	0.000	0.000
194	A	270	HIS	0	0.042	0.032	21.326	-0.490	-0.490	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.019	0.024	20.773	0.033	0.033	0.000	0.000	0.000	0.000
196	A	272	LYS	1	0.844	0.940	17.275	14.564	14.564	0.000	0.000	0.000	0.000
197	A	273	LYS	1	0.878	0.942	13.508	19.558	19.558	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.018	0.021	16.622	-0.693	-0.693	0.000	0.000	0.000	0.000
199	A	275	TYR	0	-0.036	-0.033	19.263	0.227	0.227	0.000	0.000	0.000	0.000
200	A	276	MET	0	-0.036	0.007	17.165	-0.811	-0.811	0.000	0.000	0.000	0.000
201	A	277	ILE	0	-0.045	-0.015	21.195	0.481	0.481	0.000	0.000	0.000	0.000
202	A	278	VAL	0	0.006	0.003	21.731	-0.287	-0.287	0.000	0.000	0.000	0.000
203	A	279	LYS	1	0.836	0.895	24.782	10.268	10.268	0.000	0.000	0.000	0.000
204	A	280	CYS	0	-0.042	-0.034	25.953	-0.321	-0.321	0.000	0.000	0.000	0.000
205	A	281	ARG	1	0.842	0.924	28.661	10.393	10.393	0.000	0.000	0.000	0.000
206	A	282	GLY	0	0.021	0.017	31.472	0.017	0.017	0.000	0.000	0.000	0.000
207	A	283	GLN	0	-0.002	-0.021	34.558	0.024	0.024	0.000	0.000	0.000	0.000
208	A	284	GLN	0	0.018	-0.011	37.837	0.069	0.069	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.907	-0.945	34.760	-8.577	-8.577	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.044	-0.010	32.470	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.093	-0.045	35.861	0.125	0.125	0.000	0.000	0.000	0.000
212	A	288	ASP	-1	-0.861	-0.921	38.714	-7.575	-7.575	0.000	0.000	0.000	0.000
213	A	289	GLN	0	-0.039	-0.018	31.443	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	290	LEU	0	0.036	0.032	35.248	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	291	SER	0	-0.001	-0.011	30.701	-0.313	-0.313	0.000	0.000	0.000	0.000
216	A	292	LEU	0	0.037	-0.007	26.617	0.005	0.005	0.000	0.000	0.000	0.000
217	A	293	SER	0	0.009	0.006	26.172	-0.362	-0.362	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.842	-0.916	27.167	-10.263	-10.263	0.000	0.000	0.000	0.000
219	A	295	ALA	0	-0.018	-0.010	28.432	0.079	0.079	0.000	0.000	0.000	0.000
220	A	296	LEU	0	0.025	0.021	21.970	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	297	GLN	0	0.017	-0.001	25.585	-0.585	-0.585	0.000	0.000	0.000	0.000
222	A	298	ARG	1	0.963	0.985	27.890	9.427	9.427	0.000	0.000	0.000	0.000
223	A	299	GLU	-1	-0.712	-0.851	23.697	-12.970	-12.970	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.912	0.956	24.166	12.730	12.730	0.000	0.000	0.000	0.000
225	A	301	ILE	0	0.014	0.013	26.738	0.117	0.117	0.000	0.000	0.000	0.000
226	A	302	PHE	0	-0.039	-0.014	29.291	0.379	0.379	0.000	0.000	0.000	0.000
227	A	303	PHE	0	-0.007	-0.029	25.865	0.167	0.167	0.000	0.000	0.000	0.000
228	A	304	GLU	-1	-0.871	-0.909	27.370	-11.455	-11.455	0.000	0.000	0.000	0.000
229	A	305	ASN	0	-0.085	-0.049	29.692	0.356	0.356	0.000	0.000	0.000	0.000
230	A	306	HIS	0	0.008	0.020	31.476	0.191	0.191	0.000	0.000	0.000	0.000
231	A	307	PRO	0	-0.003	-0.007	32.189	-0.236	-0.236	0.000	0.000	0.000	0.000
232	A	308	TYR	0	-0.003	-0.003	32.625	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	309	PHE	0	-0.039	-0.035	28.493	-0.317	-0.317	0.000	0.000	0.000	0.000
234	A	310	ARG	1	0.824	0.909	26.954	10.966	10.966	0.000	0.000	0.000	0.000
235	A	311	ASP	-1	-0.833	-0.909	26.898	-11.130	-11.130	0.000	0.000	0.000	0.000
236	A	312	LEU	0	-0.025	-0.024	24.470	-0.471	-0.471	0.000	0.000	0.000	0.000
237	A	313	LEU	0	-0.030	-0.016	22.633	-0.735	-0.735	0.000	0.000	0.000	0.000
238	A	314	GLU	-1	-0.842	-0.903	21.746	-12.612	-12.612	0.000	0.000	0.000	0.000
239	A	315	GLU	-1	-0.844	-0.881	20.800	-13.647	-13.647	0.000	0.000	0.000	0.000
240	A	316	GLY	0	-0.021	-0.004	17.895	-0.766	-0.766	0.000	0.000	0.000	0.000
241	A	317	LYS	1	0.850	0.898	17.879	14.128	14.128	0.000	0.000	0.000	0.000
242	A	318	ALA	0	0.027	0.018	20.358	0.524	0.524	0.000	0.000	0.000	0.000
243	A	319	THR	0	-0.052	-0.027	20.633	-0.661	-0.661	0.000	0.000	0.000	0.000
244	A	320	VAL	0	0.027	-0.013	19.802	-0.762	-0.762	0.000	0.000	0.000	0.000
245	A	321	PRO	0	0.001	0.003	17.449	-0.814	-0.814	0.000	0.000	0.000	0.000
246	A	322	CYS	0	0.030	0.024	15.600	-1.343	-1.343	0.000	0.000	0.000	0.000
247	A	323	LEU	0	-0.014	-0.004	15.097	-1.256	-1.256	0.000	0.000	0.000	0.000
248	A	324	ALA	0	-0.003	-0.021	14.918	-0.866	-0.866	0.000	0.000	0.000	0.000
249	A	325	GLU	-1	-0.940	-0.965	11.167	-25.257	-25.257	0.000	0.000	0.000	0.000
250	A	326	LYS	1	0.877	0.936	10.292	18.306	18.306	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.023	0.009	11.502	-1.452	-1.452	0.000	0.000	0.000	0.000
252	A	328	THR	0	-0.040	-0.003	8.711	-1.924	-1.924	0.000	0.000	0.000	0.000
253	A	329	SER	0	0.013	0.000	6.813	-4.388	-4.388	0.000	0.000	0.000	0.000
254	A	330	GLU	-1	-0.892	-0.954	7.404	-27.057	-27.057	0.000	0.000	0.000	0.000
255	A	331	LEU	0	-0.007	0.008	9.294	0.177	0.177	0.000	0.000	0.000	0.000
256	A	332	ILE	0	-0.009	-0.006	3.472	-0.721	-0.202	0.025	-0.107	-0.437	0.000
257	A	333	THR	0	-0.038	-0.027	6.422	-2.120	-2.120	0.000	0.000	0.000	0.000
258	A	334	HIS	0	-0.033	-0.021	7.323	0.884	0.884	0.000	0.000	0.000	0.000
259	A	335	ILE	0	0.008	0.009	7.031	1.154	1.154	0.000	0.000	0.000	0.000
260	A	336	CYS	0	-0.066	-0.045	4.971	-0.912	-0.745	0.000	-0.036	-0.131	0.000
261	A	337	LYS	1	0.935	0.970	7.725	26.933	26.933	0.000	0.000	0.000	0.000
262	A	338	SER	0	-0.016	-0.018	10.902	2.140	2.140	0.000	0.000	0.000	0.000
263	A	339	LEU	0	-0.017	0.002	7.609	1.567	1.567	0.000	0.000	0.000	0.000
264	A	340	PRO	0	0.028	0.024	11.909	1.426	1.426	0.000	0.000	0.000	0.000
265	A	341	LEU	0	0.036	0.006	14.779	1.207	1.207	0.000	0.000	0.000	0.000
266	A	342	LEU	0	0.030	0.025	13.714	0.969	0.969	0.000	0.000	0.000	0.000
267	A	343	GLU	-1	-0.914	-0.950	15.134	-15.782	-15.782	0.000	0.000	0.000	0.000
268	A	344	ASN	0	-0.055	-0.034	16.976	0.607	0.607	0.000	0.000	0.000	0.000
269	A	345	GLN	0	0.017	0.017	19.032	1.121	1.121	0.000	0.000	0.000	0.000
270	A	346	ILE	0	-0.014	-0.012	16.642	0.696	0.696	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.826	0.906	18.206	15.077	15.077	0.000	0.000	0.000	0.000
272	A	348	GLU	-1	-0.862	-0.930	23.180	-11.168	-11.168	0.000	0.000	0.000	0.000
273	A	349	THR	0	-0.021	-0.012	23.664	0.552	0.552	0.000	0.000	0.000	0.000
274	A	350	HIS	0	0.008	0.010	24.200	0.058	0.058	0.000	0.000	0.000	0.000
275	A	351	GLN	0	-0.058	-0.023	26.165	0.107	0.107	0.000	0.000	0.000	0.000
276	A	352	ARG	1	1.000	1.010	28.936	10.107	10.107	0.000	0.000	0.000	0.000
277	A	353	ILE	0	0.000	-0.006	27.975	0.332	0.332	0.000	0.000	0.000	0.000
278	A	354	THR	0	-0.046	-0.036	29.453	0.263	0.263	0.000	0.000	0.000	0.000
279	A	355	GLU	-1	-0.858	-0.929	31.904	-8.719	-8.719	0.000	0.000	0.000	0.000
280	A	356	GLU	-1	-0.885	-0.938	33.811	-7.882	-7.882	0.000	0.000	0.000	0.000
281	A	357	LEU	0	-0.050	-0.029	32.534	0.186	0.186	0.000	0.000	0.000	0.000
282	A	358	GLN	0	-0.057	-0.033	34.902	0.319	0.319	0.000	0.000	0.000	0.000
283	A	359	LYS	1	0.828	0.906	38.183	7.931	7.931	0.000	0.000	0.000	0.000
284	A	360	TYR	0	-0.029	-0.005	38.139	0.247	0.247	0.000	0.000	0.000	0.000
285	A	361	GLY	0	0.001	0.017	41.047	0.041	0.041	0.000	0.000	0.000	0.000
286	A	362	VAL	0	-0.005	-0.010	39.612	-0.177	-0.177	0.000	0.000	0.000	0.000
287	A	363	ASP	-1	-0.826	-0.905	37.466	-7.547	-7.547	0.000	0.000	0.000	0.000
288	A	364	ILE	0	-0.017	-0.001	40.585	0.099	0.099	0.000	0.000	0.000	0.000
289	A	365	PRO	0	0.006	0.011	42.176	-0.065	-0.065	0.000	0.000	0.000	0.000
290	A	366	GLU	-1	-0.930	-0.963	39.599	-6.934	-6.934	0.000	0.000	0.000	0.000
291	A	367	ASP	-1	-0.793	-0.908	43.445	-5.995	-5.995	0.000	0.000	0.000	0.000
292	A	368	GLU	-1	-0.844	-0.902	45.403	-5.472	-5.472	0.000	0.000	0.000	0.000
293	A	369	ASN	0	0.010	-0.012	48.626	0.185	0.185	0.000	0.000	0.000	0.000
294	A	370	GLU	-1	-0.889	-0.950	42.633	-6.666	-6.666	0.000	0.000	0.000	0.000
295	A	371	LYS	1	0.798	0.897	46.079	6.194	6.194	0.000	0.000	0.000	0.000
296	A	372	MET	0	-0.024	0.000	48.545	0.069	0.069	0.000	0.000	0.000	0.000
297	A	373	PHE	0	-0.003	-0.016	47.589	0.069	0.069	0.000	0.000	0.000	0.000
298	A	374	PHE	0	0.024	0.025	44.983	0.018	0.018	0.000	0.000	0.000	0.000
299	A	375	LEU	0	-0.014	-0.015	48.675	0.032	0.032	0.000	0.000	0.000	0.000
300	A	376	SER	0	0.013	0.000	51.975	0.102	0.102	0.000	0.000	0.000	0.000
301	A	377	ASP	-1	-0.906	-0.943	49.127	-5.832	-5.832	0.000	0.000	0.000	0.000
302	A	378	LYS	1	0.846	0.923	48.901	5.946	5.946	0.000	0.000	0.000	0.000
303	A	379	ILE	0	-0.051	-0.018	52.431	0.064	0.064	0.000	0.000	0.000	0.000
304	A	380	ASN	0	0.005	0.006	53.777	0.175	0.175	0.000	0.000	0.000	0.000
305	A	381	ALA	0	0.006	0.011	52.915	0.062	0.062	0.000	0.000	0.000	0.000
306	A	382	PHE	0	0.047	0.024	55.054	0.071	0.071	0.000	0.000	0.000	0.000
307	A	383	ASN	0	0.009	-0.019	57.477	0.099	0.099	0.000	0.000	0.000	0.000
308	A	384	GLN	0	-0.027	0.006	56.610	0.157	0.157	0.000	0.000	0.000	0.000
309	A	385	ASP	-1	-0.853	-0.924	56.508	-5.320	-5.320	0.000	0.000	0.000	0.000
310	A	386	ILE	0	-0.066	-0.037	59.632	0.088	0.088	0.000	0.000	0.000	0.000
311	A	387	THR	0	0.031	-0.002	62.326	0.106	0.106	0.000	0.000	0.000	0.000
312	A	388	ALA	0	0.010	0.015	61.311	0.068	0.068	0.000	0.000	0.000	0.000
313	A	389	LEU	0	-0.025	-0.010	63.441	0.074	0.074	0.000	0.000	0.000	0.000
314	A	390	MET	0	-0.111	-0.029	65.944	0.058	0.058	0.000	0.000	0.000	0.000
315	A	391	GLN	0	-0.078	-0.050	65.443	0.129	0.129	0.000	0.000	0.000	0.000
316	A	392	GLY	0	-0.039	-0.005	67.766	0.026	0.026	0.000	0.000	0.000	0.000
317	A	393	GLU	-1	-0.902	-0.943	63.350	-4.800	-4.800	0.000	0.000	0.000	0.000
318	A	394	GLU	-1	-0.831	-0.912	61.399	-4.817	-4.817	0.000	0.000	0.000	0.000
319	A	395	THR	0	-0.018	-0.010	56.635	0.070	0.070	0.000	0.000	0.000	0.000
320	A	396	VAL	0	-0.023	-0.025	60.122	0.000	0.000	0.000	0.000	0.000	0.000
321	A	397	GLY	0	0.025	0.020	60.462	-0.052	-0.052	0.000	0.000	0.000	0.000
322	A	398	GLU	-1	-0.973	-0.992	59.415	-5.181	-5.181	0.000	0.000	0.000	0.000
323	A	399	GLU	-1	-0.964	-0.972	63.116	-4.558	-4.558	0.000	0.000	0.000	0.000
324	A	400	ASP	-1	-0.963	-0.964	63.785	-4.772	-4.772	0.000	0.000	0.000	0.000
325	A	401	ILE	0	-0.034	-0.032	66.574	0.024	0.024	0.000	0.000	0.000	0.000
326	A	402	ARG	1	0.843	0.917	63.070	4.830	4.830	0.000	0.000	0.000	0.000
327	A	403	LEU	0	0.020	0.000	67.477	0.082	0.082	0.000	0.000	0.000	0.000
328	A	404	PHE	0	0.075	0.034	69.408	0.080	0.080	0.000	0.000	0.000	0.000
329	A	405	THR	0	-0.014	-0.020	71.028	0.083	0.083	0.000	0.000	0.000	0.000
330	A	406	ARG	1	0.944	0.969	68.418	4.520	4.520	0.000	0.000	0.000	0.000
331	A	407	LEU	0	0.050	0.017	73.027	0.059	0.059	0.000	0.000	0.000	0.000
332	A	408	ARG	1	0.916	0.970	73.911	4.233	4.233	0.000	0.000	0.000	0.000
333	A	409	HIS	0	0.007	-0.003	74.499	0.099	0.099	0.000	0.000	0.000	0.000
334	A	410	GLU	-1	-0.812	-0.881	77.160	-3.946	-3.946	0.000	0.000	0.000	0.000
335	A	411	PHE	0	0.029	-0.004	78.316	0.062	0.062	0.000	0.000	0.000	0.000
336	A	412	HIS	0	-0.041	-0.004	81.177	0.043	0.043	0.000	0.000	0.000	0.000
337	A	413	LYS	1	0.867	0.917	78.643	4.016	4.016	0.000	0.000	0.000	0.000
338	A	414	TRP	0	0.028	0.006	84.064	0.051	0.051	0.000	0.000	0.000	0.000
339	A	415	SER	0	-0.050	-0.027	85.826	0.047	0.047	0.000	0.000	0.000	0.000
340	A	416	THR	0	0.008	-0.004	86.719	0.049	0.049	0.000	0.000	0.000	0.000
341	A	417	ILE	0	0.019	0.021	87.170	0.047	0.047	0.000	0.000	0.000	0.000
342	A	418	ILE	0	-0.005	0.001	90.064	0.052	0.052	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.876	-0.925	91.817	-3.292	-3.292	0.000	0.000	0.000	0.000
344	A	420	ASN	0	-0.055	-0.051	93.040	0.017	0.017	0.000	0.000	0.000	0.000
345	A	421	ASN	0	-0.044	-0.028	94.431	0.051	0.051	0.000	0.000	0.000	0.000
346	A	422	PHE	0	0.007	0.003	96.130	0.053	0.053	0.000	0.000	0.000	0.000
347	A	423	GLN	0	-0.072	-0.048	97.075	0.078	0.078	0.000	0.000	0.000	0.000
348	A	424	GLU	-1	-0.897	-0.939	96.730	-3.238	-3.238	0.000	0.000	0.000	0.000
349	A	425	GLY	0	0.033	0.017	100.422	0.041	0.041	0.000	0.000	0.000	0.000
350	A	426	HIS	0	0.042	0.013	102.183	0.032	0.032	0.000	0.000	0.000	0.000
351	A	427	LYS	1	0.900	0.943	103.010	3.125	3.125	0.000	0.000	0.000	0.000
352	A	428	ILE	0	-0.079	-0.040	102.487	0.046	0.046	0.000	0.000	0.000	0.000
353	A	429	LEU	0	-0.011	0.004	106.244	0.037	0.037	0.000	0.000	0.000	0.000
354	A	430	SER	0	0.052	0.015	108.167	0.039	0.039	0.000	0.000	0.000	0.000
355	A	431	ARG	1	0.909	0.960	105.887	2.995	2.995	0.000	0.000	0.000	0.000
356	A	432	LYS	1	0.882	0.937	109.626	2.909	2.909	0.000	0.000	0.000	0.000
357	A	433	ILE	0	0.034	0.025	111.271	0.026	0.026	0.000	0.000	0.000	0.000
358	A	434	GLN	0	-0.021	0.008	114.399	0.027	0.027	0.000	0.000	0.000	0.000
359	A	435	LYS	1	0.865	0.942	115.364	2.698	2.698	0.000	0.000	0.000	0.000
360	A	436	PHE	0	0.034	0.022	117.220	0.009	0.009	0.000	0.000	0.000	0.000
361	A	451	TYR	0	0.032	-0.033	109.720	0.014	0.014	0.000	0.000	0.000	0.000
362	A	452	ARG	1	1.041	1.020	111.836	2.730	2.730	0.000	0.000	0.000	0.000
363	A	453	THR	0	-0.017	-0.007	111.025	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	454	PHE	0	-0.027	-0.028	110.404	-0.019	-0.019	0.000	0.000	0.000	0.000
365	A	455	GLU	-1	-0.781	-0.841	106.960	-2.947	-2.947	0.000	0.000	0.000	0.000
366	A	456	THR	0	-0.004	-0.014	106.187	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	457	ILE	0	-0.052	-0.022	105.352	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	458	VAL	0	0.029	0.018	102.420	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	459	LYS	1	0.857	0.926	101.750	2.987	2.987	0.000	0.000	0.000	0.000
370	A	460	GLN	0	-0.041	-0.020	100.612	-0.027	-0.027	0.000	0.000	0.000	0.000
371	A	461	GLN	0	-0.020	-0.015	99.890	-0.041	-0.041	0.000	0.000	0.000	0.000
372	A	462	ILE	0	0.048	0.051	96.329	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	463	LYS	1	0.952	0.952	96.025	3.112	3.112	0.000	0.000	0.000	0.000
374	A	464	ALA	0	-0.038	0.000	95.447	-0.028	-0.028	0.000	0.000	0.000	0.000
375	A	465	LEU	0	-0.011	-0.007	92.010	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	466	GLU	-1	-0.885	-0.929	90.853	-3.408	-3.408	0.000	0.000	0.000	0.000
377	A	467	GLU	-1	-0.779	-0.882	89.544	-3.509	-3.509	0.000	0.000	0.000	0.000
378	A	468	PRO	0	-0.024	-0.003	87.874	-0.046	-0.046	0.000	0.000	0.000	0.000
379	A	469	ALA	0	-0.020	-0.002	86.249	-0.051	-0.051	0.000	0.000	0.000	0.000
380	A	470	VAL	0	0.005	0.002	84.971	-0.054	-0.054	0.000	0.000	0.000	0.000
381	A	471	ASP	-1	-0.890	-0.944	83.625	-3.709	-3.709	0.000	0.000	0.000	0.000
382	A	472	MET	0	-0.050	-0.001	81.463	-0.074	-0.074	0.000	0.000	0.000	0.000
383	A	473	LEU	0	-0.001	-0.001	79.950	-0.062	-0.062	0.000	0.000	0.000	0.000
384	A	474	HIS	1	0.811	0.884	78.930	3.753	3.753	0.000	0.000	0.000	0.000
385	A	475	THR	0	-0.017	-0.009	77.645	-0.056	-0.056	0.000	0.000	0.000	0.000
386	A	476	VAL	0	-0.021	-0.027	75.342	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	477	THR	0	-0.020	-0.026	74.420	-0.083	-0.083	0.000	0.000	0.000	0.000
388	A	478	ASP	-1	-0.840	-0.893	72.905	-4.230	-4.230	0.000	0.000	0.000	0.000
389	A	479	MET	0	-0.091	-0.028	71.525	-0.101	-0.101	0.000	0.000	0.000	0.000
390	A	480	VAL	0	0.028	0.017	69.480	-0.081	-0.081	0.000	0.000	0.000	0.000
391	A	481	ARG	1	0.850	0.915	68.240	4.225	4.225	0.000	0.000	0.000	0.000
392	A	482	LEU	0	-0.047	-0.012	66.795	-0.082	-0.082	0.000	0.000	0.000	0.000
393	A	483	ALA	0	0.017	0.007	65.367	-0.086	-0.086	0.000	0.000	0.000	0.000
394	A	484	PHE	0	-0.001	-0.011	63.823	-0.087	-0.087	0.000	0.000	0.000	0.000
395	A	485	THR	0	-0.027	-0.033	62.789	-0.082	-0.082	0.000	0.000	0.000	0.000
396	A	486	ASP	-1	-0.847	-0.921	60.717	-5.148	-5.148	0.000	0.000	0.000	0.000
397	A	487	VAL	0	0.012	0.015	58.809	-0.103	-0.103	0.000	0.000	0.000	0.000
398	A	488	SER	0	0.017	-0.005	57.898	-0.128	-0.128	0.000	0.000	0.000	0.000
399	A	489	ILE	0	-0.033	-0.021	56.446	-0.073	-0.073	0.000	0.000	0.000	0.000
400	A	490	LYS	1	0.844	0.927	54.654	5.086	5.086	0.000	0.000	0.000	0.000
401	A	491	ASN	0	-0.032	-0.008	53.100	-0.175	-0.175	0.000	0.000	0.000	0.000
402	A	492	PHE	0	-0.050	-0.050	52.542	-0.118	-0.118	0.000	0.000	0.000	0.000
403	A	493	GLU	-1	-0.800	-0.869	52.098	-5.687	-5.687	0.000	0.000	0.000	0.000
404	A	494	GLU	-1	-0.842	-0.890	47.173	-6.248	-6.248	0.000	0.000	0.000	0.000
405	A	495	PHE	0	0.029	0.022	46.654	-0.031	-0.031	0.000	0.000	0.000	0.000
406	A	496	PHE	0	0.071	0.036	50.990	0.151	0.151	0.000	0.000	0.000	0.000
407	A	497	ASN	0	0.009	-0.002	54.365	0.194	0.194	0.000	0.000	0.000	0.000
408	A	498	LEU	0	0.042	0.051	53.504	0.109	0.109	0.000	0.000	0.000	0.000
409	A	499	HIS	0	-0.010	-0.010	56.198	0.152	0.152	0.000	0.000	0.000	0.000
410	A	500	ARG	1	0.847	0.919	57.926	5.166	5.166	0.000	0.000	0.000	0.000
411	A	501	THR	0	-0.007	-0.029	59.440	0.110	0.110	0.000	0.000	0.000	0.000
412	A	502	ALA	0	0.015	0.010	60.015	0.080	0.080	0.000	0.000	0.000	0.000
413	A	503	LYS	1	0.951	0.975	61.877	4.880	4.880	0.000	0.000	0.000	0.000
414	A	504	SER	0	-0.052	-0.017	64.001	0.060	0.060	0.000	0.000	0.000	0.000
415	A	505	LYS	1	0.978	1.002	62.874	4.746	4.746	0.000	0.000	0.000	0.000
416	A	506	ILE	0	0.001	0.002	63.422	0.069	0.069	0.000	0.000	0.000	0.000
417	A	507	GLU	-1	-0.789	-0.872	67.479	-4.268	-4.268	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.922	-0.956	69.436	-4.282	-4.282	0.000	0.000	0.000	0.000
419	A	509	ILE	0	-0.047	-0.031	68.309	0.062	0.062	0.000	0.000	0.000	0.000
420	A	510	ARG	1	0.837	0.920	71.711	4.202	4.202	0.000	0.000	0.000	0.000
421	A	511	ALA	0	0.001	-0.001	73.517	0.064	0.064	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.842	-0.884	75.343	-3.856	-3.856	0.000	0.000	0.000	0.000
423	A	513	GLN	0	0.017	-0.015	74.325	0.068	0.068	0.000	0.000	0.000	0.000
424	A	514	GLU	-1	-0.769	-0.873	77.080	-3.940	-3.940	0.000	0.000	0.000	0.000
425	A	515	ARG	1	0.800	0.874	78.720	3.908	3.908	0.000	0.000	0.000	0.000
426	A	516	GLU	-1	-0.814	-0.875	80.532	-3.641	-3.641	0.000	0.000	0.000	0.000
427	A	517	GLY	0	0.037	0.003	81.058	0.044	0.044	0.000	0.000	0.000	0.000
428	A	518	GLU	-1	-0.782	-0.897	82.380	-3.603	-3.603	0.000	0.000	0.000	0.000
429	A	519	LYS	1	0.784	0.878	84.388	3.696	3.696	0.000	0.000	0.000	0.000
430	A	520	LEU	0	0.006	0.004	84.704	0.047	0.047	0.000	0.000	0.000	0.000
431	A	521	ILE	0	0.006	0.007	83.810	0.039	0.039	0.000	0.000	0.000	0.000
432	A	522	ARG	1	0.743	0.816	87.914	3.529	3.529	0.000	0.000	0.000	0.000
433	A	523	LEU	0	-0.031	-0.017	89.887	0.050	0.050	0.000	0.000	0.000	0.000
434	A	524	HIS	0	0.028	0.028	90.203	0.048	0.048	0.000	0.000	0.000	0.000
435	A	525	PHE	0	-0.037	-0.027	90.449	0.034	0.034	0.000	0.000	0.000	0.000
436	A	526	GLN	0	-0.139	-0.075	94.401	0.075	0.075	0.000	0.000	0.000	0.000
437	A	527	ASP	-1	-0.913	-0.947	93.504	-3.287	-3.287	0.000	0.000	0.000	0.000
438	A	528	GLU	-1	-0.823	-0.927	95.962	-3.204	-3.204	0.000	0.000	0.000	0.000
439	A	529	GLN	0	-0.077	-0.027	98.290	0.020	0.020	0.000	0.000	0.000	0.000
440	A	530	ILE	0	-0.002	0.013	98.885	0.024	0.024	0.000	0.000	0.000	0.000
441	A	575	GLU	-1	-0.900	-0.950	112.955	-2.814	-2.814	0.000	0.000	0.000	0.000
442	A	576	GLU	-1	-0.892	-0.954	112.886	-2.752	-2.752	0.000	0.000	0.000	0.000
443	A	577	ILE	0	-0.018	-0.012	112.286	-0.021	-0.021	0.000	0.000	0.000	0.000
444	A	578	PHE	0	-0.019	-0.017	107.828	-0.026	-0.026	0.000	0.000	0.000	0.000
445	A	579	GLN	0	0.066	0.009	108.106	-0.038	-0.038	0.000	0.000	0.000	0.000
446	A	580	HIS	0	0.027	0.034	107.058	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	581	LEU	0	-0.029	-0.014	106.465	-0.026	-0.026	0.000	0.000	0.000	0.000
448	A	582	MET	0	0.014	0.012	102.424	-0.027	-0.027	0.000	0.000	0.000	0.000
449	A	583	ALA	0	-0.020	-0.007	102.748	-0.036	-0.036	0.000	0.000	0.000	0.000
450	A	584	TYR	0	-0.001	-0.003	101.214	-0.018	-0.018	0.000	0.000	0.000	0.000
451	A	585	HIS	0	0.011	-0.011	98.248	-0.032	-0.032	0.000	0.000	0.000	0.000
452	A	586	GLN	0	-0.007	0.004	97.484	-0.039	-0.039	0.000	0.000	0.000	0.000
453	A	587	GLU	-1	-0.911	-0.944	96.867	-3.207	-3.207	0.000	0.000	0.000	0.000
454	A	588	ALA	0	0.020	0.008	96.049	-0.041	-0.041	0.000	0.000	0.000	0.000
455	A	589	SER	0	0.022	0.013	94.544	-0.042	-0.042	0.000	0.000	0.000	0.000
456	A	590	LYS	1	0.968	0.986	90.846	3.388	3.388	0.000	0.000	0.000	0.000
457	A	591	ARG	1	0.807	0.906	91.137	3.214	3.214	0.000	0.000	0.000	0.000
458	A	592	ILE	0	0.057	0.023	90.401	-0.050	-0.050	0.000	0.000	0.000	0.000
459	A	593	SER	0	-0.071	-0.048	87.957	-0.041	-0.041	0.000	0.000	0.000	0.000
460	A	594	SER	0	-0.085	-0.025	86.581	-0.045	-0.045	0.000	0.000	0.000	0.000
461	A	595	HIS	0	0.051	-0.003	85.466	-0.038	-0.038	0.000	0.000	0.000	0.000
462	A	596	ILE	0	0.057	0.048	84.953	-0.040	-0.040	0.000	0.000	0.000	0.000
463	A	597	PRO	0	0.009	0.007	81.747	-0.040	-0.040	0.000	0.000	0.000	0.000
464	A	598	LEU	0	-0.015	0.001	80.820	-0.056	-0.056	0.000	0.000	0.000	0.000
465	A	599	ILE	0	0.033	0.020	80.583	-0.046	-0.046	0.000	0.000	0.000	0.000
466	A	600	ILE	0	0.022	0.022	78.373	-0.045	-0.045	0.000	0.000	0.000	0.000
467	A	601	GLN	0	-0.012	-0.021	74.861	-0.093	-0.093	0.000	0.000	0.000	0.000
468	A	602	PHE	0	-0.014	-0.002	75.969	-0.058	-0.058	0.000	0.000	0.000	0.000
469	A	603	PHE	0	0.027	0.018	76.333	-0.039	-0.039	0.000	0.000	0.000	0.000
470	A	604	MET	0	-0.042	0.001	74.770	-0.035	-0.035	0.000	0.000	0.000	0.000
471	A	605	LEU	0	0.017	0.014	69.958	-0.054	-0.054	0.000	0.000	0.000	0.000
472	A	606	GLN	0	-0.033	-0.020	71.298	-0.046	-0.046	0.000	0.000	0.000	0.000
473	A	607	THR	0	0.016	-0.003	71.679	-0.046	-0.046	0.000	0.000	0.000	0.000
474	A	608	TYR	0	-0.073	-0.061	69.508	-0.054	-0.054	0.000	0.000	0.000	0.000
475	A	609	GLY	0	0.068	0.017	67.792	-0.048	-0.048	0.000	0.000	0.000	0.000
476	A	610	GLN	0	-0.002	-0.013	67.271	-0.036	-0.036	0.000	0.000	0.000	0.000
477	A	611	GLN	0	0.003	0.009	67.791	-0.062	-0.062	0.000	0.000	0.000	0.000
478	A	612	LEU	0	0.002	0.017	64.337	-0.034	-0.034	0.000	0.000	0.000	0.000
479	A	613	GLN	0	0.042	0.016	63.138	-0.100	-0.100	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.051	-0.012	63.278	-0.058	-0.058	0.000	0.000	0.000	0.000
481	A	615	ALA	0	-0.011	-0.012	64.552	-0.039	-0.039	0.000	0.000	0.000	0.000
482	A	616	MET	0	-0.043	-0.021	58.947	-0.019	-0.019	0.000	0.000	0.000	0.000
483	A	617	SER	0	0.037	-0.008	59.765	-0.092	-0.092	0.000	0.000	0.000	0.000
484	A	618	GLN	0	-0.021	-0.006	60.328	-0.031	-0.031	0.000	0.000	0.000	0.000
485	A	619	LEU	0	-0.026	-0.012	58.429	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	620	SER	0	-0.027	-0.006	56.238	-0.045	-0.045	0.000	0.000	0.000	0.000
487	A	621	GLN	0	-0.013	0.003	57.059	-0.031	-0.031	0.000	0.000	0.000	0.000
488	A	622	ASP	-1	-0.912	-0.945	59.391	-4.793	-4.793	0.000	0.000	0.000	0.000
489	A	623	LYS	1	0.884	0.904	53.551	5.372	5.372	0.000	0.000	0.000	0.000
490	A	624	ASP	-1	-0.943	-0.953	54.876	-5.217	-5.217	0.000	0.000	0.000	0.000
491	A	625	THR	0	-0.043	-0.025	56.845	0.019	0.019	0.000	0.000	0.000	0.000
492	A	626	TYR	0	-0.045	-0.033	51.750	-0.080	-0.080	0.000	0.000	0.000	0.000
493	A	627	SER	0	0.024	0.004	50.852	-0.101	-0.101	0.000	0.000	0.000	0.000
494	A	628	TRP	0	-0.039	-0.023	51.619	-0.082	-0.082	0.000	0.000	0.000	0.000
495	A	629	LEU	0	0.036	0.010	53.563	-0.049	-0.049	0.000	0.000	0.000	0.000
496	A	630	LEU	0	-0.006	-0.004	48.757	-0.028	-0.028	0.000	0.000	0.000	0.000
497	A	631	LYS	1	0.880	0.952	48.973	5.469	5.469	0.000	0.000	0.000	0.000
498	A	632	GLU	-1	-0.791	-0.861	43.882	-6.527	-6.527	0.000	0.000	0.000	0.000
499	A	633	ARG	1	0.724	0.835	47.636	5.935	5.935	0.000	0.000	0.000	0.000
500	A	634	SER	0	0.077	0.010	45.482	-0.061	-0.061	0.000	0.000	0.000	0.000
501	A	635	ASP	-1	-0.832	-0.887	43.831	-6.811	-6.811	0.000	0.000	0.000	0.000
502	A	636	THR	0	0.000	-0.033	42.539	-0.189	-0.189	0.000	0.000	0.000	0.000
503	A	637	SER	0	-0.016	0.012	41.361	-0.160	-0.160	0.000	0.000	0.000	0.000
504	A	638	ASP	-1	-0.927	-0.974	39.801	-7.137	-7.137	0.000	0.000	0.000	0.000
505	A	639	LYS	1	0.783	0.877	38.022	6.665	6.665	0.000	0.000	0.000	0.000
506	A	640	ARG	1	0.831	0.882	36.631	6.736	6.736	0.000	0.000	0.000	0.000
507	A	641	LYS	1	0.933	0.978	34.314	7.769	7.769	0.000	0.000	0.000	0.000
508	A	642	PHE	0	0.007	-0.006	33.451	-0.245	-0.245	0.000	0.000	0.000	0.000
509	A	643	LEU	0	0.009	0.005	31.706	-0.362	-0.362	0.000	0.000	0.000	0.000
510	A	644	LYS	1	0.875	0.921	30.670	7.657	7.657	0.000	0.000	0.000	0.000
511	A	645	GLU	-1	-0.905	-0.938	29.192	-8.974	-8.974	0.000	0.000	0.000	0.000
512	A	646	ARG	1	0.841	0.893	27.366	9.183	9.183	0.000	0.000	0.000	0.000
513	A	647	LEU	0	0.013	0.004	25.989	-0.438	-0.438	0.000	0.000	0.000	0.000
514	A	648	ALA	0	-0.008	0.015	25.616	-0.361	-0.361	0.000	0.000	0.000	0.000
515	A	649	ARG	1	0.878	0.921	22.797	10.055	10.055	0.000	0.000	0.000	0.000
516	A	650	LEU	0	0.010	0.004	21.284	-0.629	-0.629	0.000	0.000	0.000	0.000
517	A	651	THR	0	-0.031	-0.031	20.983	-0.512	-0.512	0.000	0.000	0.000	0.000
518	A	652	GLN	0	-0.027	-0.016	19.459	-0.283	-0.283	0.000	0.000	0.000	0.000
519	A	653	ALA	0	0.038	0.022	16.843	-0.619	-0.619	0.000	0.000	0.000	0.000
520	A	654	ARG	1	0.903	0.953	15.922	11.040	11.040	0.000	0.000	0.000	0.000
521	A	655	ARG	1	0.938	0.990	16.415	11.623	11.623	0.000	0.000	0.000	0.000
522	A	656	ARG	1	0.943	0.958	11.997	15.035	15.035	0.000	0.000	0.000	0.000
523	A	657	LEU	0	0.002	-0.004	11.904	-0.965	-0.965	0.000	0.000	0.000	0.000
524	A	658	ALA	0	0.001	-0.005	11.908	-1.013	-1.013	0.000	0.000	0.000	0.000
525	A	659	GLN	0	-0.065	-0.047	12.272	0.388	0.388	0.000	0.000	0.000	0.000
526	A	660	PHE	0	-0.038	-0.009	4.358	-0.881	-0.766	-0.001	-0.013	-0.101	0.000
527	A	661	PRO	0	0.003	0.026	7.039	-2.476	-2.476	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:LYS)