FMO DATABASE

FMODB ID: 2NM9R

Calculation Name: 3CQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CQF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-09-23

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7624548.64771
FMO2-HF: Nuclear repulsion	7444815.599125
FMO2-HF: Total energy	-179733.048585
FMO2-MP2: Total energy	-180265.219663

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:46:LYS)

Summations of interaction energy for fragment #1(A:46: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.
-79.983	-73.428	7.917	-7.05	-7.425	-0.059

Interaction energy analysis for fragmet #1(A:46:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.894

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	48	ALA	0	0.035	0.022	3.027	2.786	6.231	0.124	-1.615	-1.955	0.008
4	A	49	SER	0	0.041	0.012	3.348	4.605	5.370	0.017	-0.235	-0.548	0.001
5	A	50	ASP	-1	-0.860	-0.932	4.847	-36.781	-36.644	-0.001	-0.018	-0.117	0.000
6	A	51	ILE	0	-0.054	-0.015	6.928	3.352	3.352	0.000	0.000	0.000	0.000
7	A	52	ASN	0	0.034	0.007	7.296	3.451	3.451	0.000	0.000	0.000	0.000
8	A	53	THR	0	0.011	0.011	8.381	2.631	2.631	0.000	0.000	0.000	0.000
9	A	54	GLY	0	0.029	0.006	10.810	1.787	1.787	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.014	-0.016	12.461	1.770	1.770	0.000	0.000	0.000	0.000
11	A	56	ALA	0	-0.012	-0.006	13.333	1.456	1.456	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.083	-0.051	14.699	2.223	2.223	0.000	0.000	0.000	0.000
13	A	58	LEU	0	0.003	0.024	16.949	0.849	0.849	0.000	0.000	0.000	0.000
14	A	59	LYS	1	0.837	0.908	19.570	14.637	14.637	0.000	0.000	0.000	0.000
15	A	60	TYR	0	0.022	0.002	21.004	-0.404	-0.404	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.776	-0.896	25.872	-10.002	-10.002	0.000	0.000	0.000	0.000
17	A	62	SER	0	-0.044	-0.021	27.694	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.887	0.943	29.507	8.669	8.669	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.927	-0.954	30.860	-9.509	-9.509	0.000	0.000	0.000	0.000
20	A	65	ILE	0	-0.112	-0.045	25.696	0.017	0.017	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.091	-0.044	27.505	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	67	ALA	0	0.020	0.031	31.070	0.226	0.226	0.000	0.000	0.000	0.000
23	A	68	VAL	0	-0.029	-0.019	34.754	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	69	ASN	0	-0.031	-0.039	37.462	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	70	GLY	0	-0.005	0.018	40.934	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.937	-0.982	44.248	-7.257	-7.257	0.000	0.000	0.000	0.000
27	A	72	LYS	1	0.905	0.941	46.284	6.849	6.849	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.023	0.002	48.886	0.068	0.068	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.807	-0.860	51.866	-5.751	-5.751	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.135	-0.093	54.943	0.089	0.089	0.000	0.000	0.000	0.000
31	A	76	PHE	0	0.059	0.016	56.747	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.039	0.017	60.961	0.019	0.019	0.000	0.000	0.000	0.000
33	A	78	PRO	0	-0.016	-0.009	62.853	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	79	LYS	1	0.857	0.926	64.138	4.683	4.683	0.000	0.000	0.000	0.000
35	A	80	GLU	-1	-0.825	-0.886	66.930	-4.813	-4.813	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.008	0.004	69.075	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.018	0.007	68.689	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	83	ASN	0	0.003	-0.008	72.060	0.011	0.011	0.000	0.000	0.000	0.000
39	A	84	SER	0	0.041	0.022	70.625	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	85	ASN	0	0.001	-0.006	70.321	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.023	0.019	73.956	0.046	0.046	0.000	0.000	0.000	0.000
42	A	87	LYS	1	0.774	0.893	71.704	4.560	4.560	0.000	0.000	0.000	0.000
43	A	88	PHE	0	0.019	0.015	74.126	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	89	VAL	0	-0.030	-0.031	68.630	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	90	VAL	0	0.033	0.015	68.879	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	91	VAL	0	-0.011	-0.018	64.506	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.848	-0.893	64.002	-4.852	-4.852	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.761	0.849	60.460	5.032	5.032	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.866	-0.923	57.508	-5.541	-5.541	0.000	0.000	0.000	0.000
50	A	95	LYS	1	0.857	0.946	53.626	5.740	5.740	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.831	0.921	52.564	5.724	5.724	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.044	0.015	47.641	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.052	-0.016	44.816	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	99	THR	0	-0.025	-0.024	41.828	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	100	THR	0	-0.023	-0.021	40.473	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	101	SER	0	0.031	-0.007	36.434	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	102	PRO	0	-0.003	0.026	35.858	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	103	VAL	0	0.022	0.005	32.204	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.912	-0.951	32.987	-9.074	-9.074	0.000	0.000	0.000	0.000
60	A	105	ILE	0	-0.053	-0.023	29.893	0.247	0.247	0.000	0.000	0.000	0.000
61	A	106	LEU	0	-0.012	0.007	33.035	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	107	ILE	0	0.035	-0.005	30.759	-0.356	-0.356	0.000	0.000	0.000	0.000
63	A	108	ILE	0	-0.043	-0.015	33.451	0.266	0.266	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.773	-0.862	33.715	-8.485	-8.485	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.005	-0.015	33.968	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	111	VAL	0	-0.126	-0.046	29.151	-0.280	-0.280	0.000	0.000	0.000	0.000
67	A	112	VAL	0	0.109	0.071	29.980	-0.336	-0.336	0.000	0.000	0.000	0.000
68	A	113	ASN	0	0.014	-0.001	27.291	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.847	0.924	24.829	10.849	10.849	0.000	0.000	0.000	0.000
70	A	115	THR	0	-0.012	-0.002	24.553	-0.680	-0.680	0.000	0.000	0.000	0.000
71	A	116	TYR	0	-0.009	-0.005	19.307	0.334	0.334	0.000	0.000	0.000	0.000
72	A	117	PRO	0	0.061	0.027	23.946	-0.486	-0.486	0.000	0.000	0.000	0.000
73	A	118	GLY	0	0.085	0.019	20.659	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.037	0.010	19.012	-1.152	-1.152	0.000	0.000	0.000	0.000
75	A	120	VAL	0	-0.009	0.001	15.771	0.065	0.065	0.000	0.000	0.000	0.000
76	A	121	GLN	0	-0.024	-0.033	18.775	0.281	0.281	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.013	-0.002	18.845	-0.368	-0.368	0.000	0.000	0.000	0.000
78	A	123	ALA	0	0.017	0.010	22.134	0.656	0.656	0.000	0.000	0.000	0.000
79	A	124	ASN	0	0.078	0.015	24.401	0.399	0.399	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.937	0.943	27.200	9.384	9.384	0.000	0.000	0.000	0.000
81	A	126	ALA	0	0.036	0.012	28.092	0.295	0.295	0.000	0.000	0.000	0.000
82	A	127	PHE	0	0.008	0.009	25.596	0.161	0.161	0.000	0.000	0.000	0.000
83	A	128	ALA	0	-0.034	-0.009	28.874	0.280	0.280	0.000	0.000	0.000	0.000
84	A	129	ASP	-1	-0.792	-0.878	31.836	-8.825	-8.825	0.000	0.000	0.000	0.000
85	A	130	ASN	0	-0.110	-0.062	32.140	0.478	0.478	0.000	0.000	0.000	0.000
86	A	131	GLN	0	0.018	0.005	30.478	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	132	PRO	0	0.032	0.036	25.850	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.021	-0.010	23.139	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	134	LEU	0	-0.007	-0.008	19.590	-0.343	-0.343	0.000	0.000	0.000	0.000
90	A	135	LEU	0	-0.019	0.001	14.728	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	136	VAL	0	0.003	0.002	15.664	-1.043	-1.043	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.061	0.024	10.839	-0.825	-0.825	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.889	0.941	8.726	31.358	31.358	0.000	0.000	0.000	0.000
94	A	139	ARG	1	0.845	0.924	9.978	17.881	17.881	0.000	0.000	0.000	0.000
95	A	140	LYS	1	0.828	0.930	6.517	35.480	35.480	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.012	0.012	11.919	0.987	0.987	0.000	0.000	0.000	0.000
97	A	142	LEU	0	-0.033	-0.016	15.469	-0.436	-0.436	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.014	-0.007	18.089	0.378	0.378	0.000	0.000	0.000	0.000
99	A	144	ILE	0	-0.017	-0.004	21.501	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	145	SER	0	0.024	0.000	24.492	0.157	0.157	0.000	0.000	0.000	0.000
101	A	146	ILE	0	-0.034	0.006	27.876	0.124	0.124	0.000	0.000	0.000	0.000
102	A	147	ASP	-1	-0.756	-0.842	31.310	-9.040	-9.040	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.022	0.011	34.304	0.264	0.264	0.000	0.000	0.000	0.000
104	A	149	PRO	0	-0.017	-0.010	37.115	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	150	GLY	0	0.039	0.020	40.192	0.024	0.024	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.033	-0.007	36.459	-0.193	-0.193	0.000	0.000	0.000	0.000
107	A	152	ARG	0	-0.025	0.008	33.763	0.060	0.060	0.000	0.000	0.000	0.000
108	A	153	LYS	1	0.952	0.965	32.569	8.560	8.560	0.000	0.000	0.000	0.000
109	A	154	GLU	-1	-0.831	-0.884	31.288	-9.056	-9.056	0.000	0.000	0.000	0.000
110	A	155	ASN	0	0.005	-0.010	31.011	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	156	THR	0	-0.005	-0.019	25.219	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.033	0.033	24.746	0.064	0.064	0.000	0.000	0.000	0.000
113	A	158	THR	0	-0.048	-0.036	20.150	-0.504	-0.504	0.000	0.000	0.000	0.000
114	A	159	VAL	0	0.006	0.003	19.886	0.085	0.085	0.000	0.000	0.000	0.000
115	A	160	GLN	0	0.011	-0.007	17.237	-1.555	-1.555	0.000	0.000	0.000	0.000
116	A	161	ASN	0	0.012	0.008	14.701	-2.294	-2.294	0.000	0.000	0.000	0.000
117	A	162	PRO	0	0.045	0.048	15.581	1.004	1.004	0.000	0.000	0.000	0.000
118	A	163	THR	0	-0.009	-0.019	17.339	0.019	0.019	0.000	0.000	0.000	0.000
119	A	164	TYR	0	0.067	0.030	19.646	0.442	0.442	0.000	0.000	0.000	0.000
120	A	165	GLY	0	0.006	0.003	23.194	0.275	0.275	0.000	0.000	0.000	0.000
121	A	166	ASN	0	-0.024	-0.008	19.786	0.862	0.862	0.000	0.000	0.000	0.000
122	A	167	VAL	0	-0.010	0.002	21.437	0.305	0.305	0.000	0.000	0.000	0.000
123	A	168	ALA	0	-0.025	-0.016	24.058	0.367	0.367	0.000	0.000	0.000	0.000
124	A	169	GLY	0	0.073	0.028	26.975	0.343	0.343	0.000	0.000	0.000	0.000
125	A	170	ALA	0	0.030	0.007	25.207	0.224	0.224	0.000	0.000	0.000	0.000
126	A	171	VAL	0	-0.058	-0.029	27.276	0.313	0.313	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.894	-0.955	29.637	-9.449	-9.449	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.926	-0.941	29.494	-10.077	-10.077	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.031	-0.025	28.736	0.374	0.374	0.000	0.000	0.000	0.000
130	A	175	VAL	0	-0.012	-0.011	32.628	0.321	0.321	0.000	0.000	0.000	0.000
131	A	176	SER	0	-0.040	-0.030	35.377	0.301	0.301	0.000	0.000	0.000	0.000
132	A	177	THR	0	0.002	0.008	34.477	0.157	0.157	0.000	0.000	0.000	0.000
133	A	178	TRP	0	-0.009	0.002	36.729	0.260	0.260	0.000	0.000	0.000	0.000
134	A	179	ASN	0	-0.066	-0.059	38.669	0.212	0.212	0.000	0.000	0.000	0.000
135	A	180	GLU	-1	-0.941	-0.960	40.247	-7.186	-7.186	0.000	0.000	0.000	0.000
136	A	181	LYS	1	0.783	0.872	36.528	8.681	8.681	0.000	0.000	0.000	0.000
137	A	182	TYR	0	-0.059	-0.070	38.014	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	183	SER	0	-0.029	0.016	42.981	0.166	0.166	0.000	0.000	0.000	0.000
139	A	184	THR	0	0.016	0.013	44.430	0.067	0.067	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.063	-0.022	45.274	0.103	0.103	0.000	0.000	0.000	0.000
141	A	186	HIS	0	0.004	0.007	43.533	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	187	THR	0	0.013	-0.007	45.624	0.026	0.026	0.000	0.000	0.000	0.000
143	A	188	LEU	0	0.018	0.009	41.185	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	189	PRO	0	-0.042	0.003	42.410	0.146	0.146	0.000	0.000	0.000	0.000
145	A	190	ALA	0	0.049	0.009	43.901	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	191	ARG	1	0.834	0.918	36.155	8.454	8.454	0.000	0.000	0.000	0.000
147	A	192	MET	0	-0.016	-0.013	43.116	0.056	0.056	0.000	0.000	0.000	0.000
148	A	193	GLN	0	-0.008	-0.007	36.785	0.066	0.066	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.064	-0.056	42.479	0.065	0.065	0.000	0.000	0.000	0.000
150	A	195	THR	0	-0.005	-0.007	43.993	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.729	-0.827	46.880	-6.003	-6.003	0.000	0.000	0.000	0.000
152	A	197	SER	0	-0.054	-0.035	49.876	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	198	MET	0	0.027	0.036	51.583	0.042	0.042	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.045	-0.027	51.742	-0.149	-0.149	0.000	0.000	0.000	0.000
155	A	200	TYR	0	0.065	0.030	52.048	0.127	0.127	0.000	0.000	0.000	0.000
156	A	201	SER	0	0.065	0.029	49.495	0.009	0.009	0.000	0.000	0.000	0.000
157	A	202	LYS	1	0.873	0.936	46.470	6.399	6.399	0.000	0.000	0.000	0.000
158	A	203	SER	0	0.029	0.002	44.872	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	204	GLN	0	0.051	0.048	44.938	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	205	ILE	0	0.030	0.008	46.742	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	206	ALA	0	0.009	-0.003	42.429	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	207	SER	0	0.027	0.019	41.958	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.045	0.003	42.726	-0.118	-0.118	0.000	0.000	0.000	0.000
164	A	209	LEU	0	-0.040	-0.018	44.544	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.005	0.002	37.747	-0.158	-0.158	0.000	0.000	0.000	0.000
166	A	211	VAL	0	0.022	0.027	40.149	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	212	ASN	0	0.021	-0.005	37.597	0.115	0.115	0.000	0.000	0.000	0.000
168	A	213	ALA	0	0.038	0.011	40.316	0.141	0.141	0.000	0.000	0.000	0.000
169	A	214	LYS	1	0.956	0.978	40.161	7.844	7.844	0.000	0.000	0.000	0.000
170	A	215	TYR	0	-0.012	-0.026	39.152	0.257	0.257	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.050	0.030	42.599	0.140	0.140	0.000	0.000	0.000	0.000
172	A	217	ASP	-1	-0.756	-0.890	45.467	-6.267	-6.267	0.000	0.000	0.000	0.000
173	A	218	ASN	0	-0.098	-0.052	45.242	0.051	0.051	0.000	0.000	0.000	0.000
174	A	219	SER	0	-0.017	-0.008	45.608	0.079	0.079	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.035	-0.026	48.290	0.150	0.150	0.000	0.000	0.000	0.000
176	A	221	ASN	0	-0.079	-0.027	50.732	0.205	0.205	0.000	0.000	0.000	0.000
177	A	222	ILE	0	0.033	-0.003	49.930	0.149	0.149	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.773	-0.872	53.566	-5.483	-5.483	0.000	0.000	0.000	0.000
179	A	224	PHE	0	-0.068	-0.066	49.415	0.016	0.016	0.000	0.000	0.000	0.000
180	A	225	ASN	0	0.002	0.009	55.310	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	226	ALA	0	0.088	0.047	58.443	0.047	0.047	0.000	0.000	0.000	0.000
182	A	227	VAL	0	-0.093	-0.059	57.140	0.048	0.048	0.000	0.000	0.000	0.000
183	A	228	ALA	0	0.003	0.028	57.560	0.024	0.024	0.000	0.000	0.000	0.000
184	A	229	ASN	0	-0.054	-0.055	59.194	0.004	0.004	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.062	0.047	63.000	0.051	0.051	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.955	-0.973	63.880	-4.977	-4.977	0.000	0.000	0.000	0.000
187	A	232	LYS	1	0.780	0.882	59.839	5.403	5.403	0.000	0.000	0.000	0.000
188	A	233	LYS	1	0.903	0.983	60.453	5.056	5.056	0.000	0.000	0.000	0.000
189	A	234	VAL	0	0.007	-0.003	55.170	0.016	0.016	0.000	0.000	0.000	0.000
190	A	235	MET	0	-0.061	-0.023	54.401	-0.081	-0.081	0.000	0.000	0.000	0.000
191	A	236	VAL	0	-0.010	0.002	49.411	0.033	0.033	0.000	0.000	0.000	0.000
192	A	237	ALA	0	-0.003	0.002	49.865	-0.060	-0.060	0.000	0.000	0.000	0.000
193	A	238	ALA	0	-0.025	-0.017	44.713	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	239	TYR	0	0.036	-0.001	46.240	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	240	LYS	1	0.900	0.946	38.878	8.011	8.011	0.000	0.000	0.000	0.000
196	A	241	GLN	0	0.019	0.030	42.324	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	242	ILE	0	-0.022	-0.017	37.407	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	243	PHE	0	-0.007	-0.011	39.089	0.116	0.116	0.000	0.000	0.000	0.000
199	A	244	TYR	0	-0.006	-0.013	33.285	0.114	0.114	0.000	0.000	0.000	0.000
200	A	245	THR	0	-0.052	-0.036	32.686	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	246	VAL	0	-0.024	0.010	27.160	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.063	0.025	27.450	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	248	ALA	0	-0.021	-0.023	22.047	-0.175	-0.175	0.000	0.000	0.000	0.000
204	A	249	GLU	-1	-0.877	-0.930	19.715	-14.465	-14.465	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.024	0.010	19.624	-0.736	-0.736	0.000	0.000	0.000	0.000
206	A	251	PRO	0	-0.038	0.003	14.684	0.022	0.022	0.000	0.000	0.000	0.000
207	A	252	ASN	0	-0.037	-0.038	12.212	0.400	0.400	0.000	0.000	0.000	0.000
208	A	253	ASN	0	0.002	0.005	10.385	0.977	0.977	0.000	0.000	0.000	0.000
209	A	254	PRO	0	0.061	0.042	11.988	-1.219	-1.219	0.000	0.000	0.000	0.000
210	A	255	SER	0	0.018	-0.003	7.454	-0.382	-0.382	0.000	0.000	0.000	0.000
211	A	256	ASP	-1	-0.891	-0.950	9.437	-26.824	-26.824	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.044	0.023	11.081	0.690	0.690	0.000	0.000	0.000	0.000
213	A	258	PHE	0	-0.047	-0.027	8.540	1.215	1.215	0.000	0.000	0.000	0.000
214	A	259	ASP	-1	-0.752	-0.860	6.784	-40.615	-40.615	0.000	0.000	0.000	0.000
215	A	260	ASN	0	0.005	-0.027	2.301	-1.644	-0.577	1.080	-0.745	-1.402	-0.003
216	A	261	SER	0	-0.088	-0.028	1.901	-36.296	-35.336	6.699	-4.401	-3.260	-0.065
217	A	262	VAL	0	0.028	0.029	4.072	4.774	4.903	-0.001	-0.023	-0.105	0.000
218	A	263	THR	0	0.020	0.007	4.937	-5.823	-5.771	-0.001	-0.013	-0.038	0.000
219	A	264	PHE	0	0.071	0.029	6.494	3.878	3.878	0.000	0.000	0.000	0.000
220	A	265	ASP	-1	-0.887	-0.925	9.667	-25.687	-25.687	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.820	-0.908	8.443	-29.323	-29.323	0.000	0.000	0.000	0.000
222	A	267	LEU	0	0.031	0.006	10.631	2.551	2.551	0.000	0.000	0.000	0.000
223	A	268	THR	0	-0.007	0.008	12.899	1.961	1.961	0.000	0.000	0.000	0.000
224	A	269	ARG	1	0.875	0.948	14.407	18.756	18.756	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.774	0.834	12.065	24.277	24.277	0.000	0.000	0.000	0.000
226	A	271	GLY	0	-0.036	-0.015	16.440	0.853	0.853	0.000	0.000	0.000	0.000
227	A	272	VAL	0	-0.058	-0.009	15.441	0.675	0.675	0.000	0.000	0.000	0.000
228	A	273	SER	0	0.042	0.011	17.868	0.019	0.019	0.000	0.000	0.000	0.000
229	A	274	ASN	0	0.059	0.024	20.219	-0.295	-0.295	0.000	0.000	0.000	0.000
230	A	275	SER	0	-0.040	-0.002	22.870	0.525	0.525	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.040	-0.037	22.659	0.455	0.455	0.000	0.000	0.000	0.000
232	A	277	PRO	0	0.031	0.047	19.947	-0.940	-0.940	0.000	0.000	0.000	0.000
233	A	278	PRO	0	0.008	-0.002	16.446	0.414	0.414	0.000	0.000	0.000	0.000
234	A	279	VAL	0	0.017	0.003	19.435	0.170	0.170	0.000	0.000	0.000	0.000
235	A	280	MET	0	-0.022	-0.003	19.158	-0.782	-0.782	0.000	0.000	0.000	0.000
236	A	281	VAL	0	-0.041	-0.021	20.822	0.677	0.677	0.000	0.000	0.000	0.000
237	A	282	SER	0	-0.005	-0.022	23.458	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	283	ASN	0	-0.001	-0.008	24.537	0.314	0.314	0.000	0.000	0.000	0.000
239	A	284	VAL	0	-0.011	0.006	27.364	0.073	0.073	0.000	0.000	0.000	0.000
240	A	285	ALA	0	0.043	0.016	29.989	0.081	0.081	0.000	0.000	0.000	0.000
241	A	286	TYR	0	0.022	-0.021	29.322	-0.142	-0.142	0.000	0.000	0.000	0.000
242	A	287	GLY	0	-0.006	-0.016	35.412	0.138	0.138	0.000	0.000	0.000	0.000
243	A	288	ARG	1	0.931	0.988	39.137	7.378	7.378	0.000	0.000	0.000	0.000
244	A	289	THR	0	-0.032	-0.013	41.055	0.050	0.050	0.000	0.000	0.000	0.000
245	A	290	VAL	0	-0.009	0.009	43.581	0.088	0.088	0.000	0.000	0.000	0.000
246	A	291	TYR	0	-0.023	-0.005	42.551	-0.078	-0.078	0.000	0.000	0.000	0.000
247	A	292	VAL	0	0.042	0.005	48.502	0.105	0.105	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.825	0.905	52.136	5.737	5.737	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.006	0.001	54.279	0.105	0.105	0.000	0.000	0.000	0.000
250	A	295	GLU	-1	-0.791	-0.890	57.423	-5.564	-5.564	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.011	-0.046	59.820	0.087	0.087	0.000	0.000	0.000	0.000
252	A	297	THR	0	-0.024	-0.050	63.488	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	298	SER	0	0.031	0.031	66.288	0.028	0.028	0.000	0.000	0.000	0.000
254	A	299	LYS	1	0.886	0.923	65.709	4.699	4.699	0.000	0.000	0.000	0.000
255	A	300	SER	0	0.048	0.025	66.841	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.839	0.899	65.373	4.647	4.647	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.831	-0.905	64.261	-4.873	-4.873	0.000	0.000	0.000	0.000
258	A	303	VAL	0	-0.029	-0.014	61.183	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	304	GLN	0	0.083	0.023	56.002	-0.086	-0.086	0.000	0.000	0.000	0.000
260	A	305	ALA	0	-0.009	0.001	60.004	-0.049	-0.049	0.000	0.000	0.000	0.000
261	A	306	ALA	0	0.029	0.017	61.123	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	307	PHE	0	0.050	0.000	58.078	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	308	LYS	1	0.828	0.911	53.411	5.965	5.965	0.000	0.000	0.000	0.000
264	A	309	ALA	0	0.005	0.004	57.369	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	310	LEU	0	0.019	0.017	59.959	0.010	0.010	0.000	0.000	0.000	0.000
266	A	311	LEU	0	-0.016	-0.002	53.550	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	312	LYS	1	0.776	0.886	54.398	5.874	5.874	0.000	0.000	0.000	0.000
268	A	313	ASN	0	0.032	0.017	56.694	0.011	0.011	0.000	0.000	0.000	0.000
269	A	314	ASN	0	0.069	0.030	59.523	-0.061	-0.061	0.000	0.000	0.000	0.000
270	A	315	SER	0	-0.032	-0.021	62.875	0.059	0.059	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.018	0.000	63.154	0.087	0.087	0.000	0.000	0.000	0.000
272	A	317	GLU	-1	-0.844	-0.905	62.631	-5.089	-5.089	0.000	0.000	0.000	0.000
273	A	318	THR	0	-0.049	-0.011	66.128	0.070	0.070	0.000	0.000	0.000	0.000
274	A	319	SER	0	0.032	0.001	68.664	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	320	GLY	0	-0.019	-0.010	70.353	0.062	0.062	0.000	0.000	0.000	0.000
276	A	321	GLN	0	-0.003	0.012	67.215	0.067	0.067	0.000	0.000	0.000	0.000
277	A	322	TYR	0	0.005	-0.005	65.130	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	323	LYS	1	0.908	0.956	68.554	4.642	4.642	0.000	0.000	0.000	0.000
279	A	324	ASP	-1	-0.829	-0.931	70.658	-4.584	-4.584	0.000	0.000	0.000	0.000
280	A	325	ILE	0	0.031	0.012	65.058	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.064	-0.022	63.220	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.832	-0.897	66.442	-4.617	-4.617	0.000	0.000	0.000	0.000
283	A	328	GLU	-1	-0.876	-0.873	67.710	-4.664	-4.664	0.000	0.000	0.000	0.000
284	A	329	SER	0	-0.053	-0.020	62.756	-0.109	-0.109	0.000	0.000	0.000	0.000
285	A	330	THR	0	-0.014	0.002	61.056	0.065	0.065	0.000	0.000	0.000	0.000
286	A	331	PHE	0	0.008	-0.012	58.136	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	332	THR	0	-0.021	-0.014	53.995	0.031	0.031	0.000	0.000	0.000	0.000
288	A	333	ALA	0	0.028	0.027	52.391	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.036	-0.011	47.266	0.060	0.060	0.000	0.000	0.000	0.000
290	A	335	VAL	0	-0.020	-0.021	45.915	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	336	LEU	0	0.012	0.021	41.465	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	337	GLY	0	0.092	0.056	42.218	0.023	0.023	0.000	0.000	0.000	0.000
293	A	338	GLY	0	0.010	0.007	38.215	-0.141	-0.141	0.000	0.000	0.000	0.000
294	A	339	ASP	-1	-0.882	-0.932	37.252	-8.107	-8.107	0.000	0.000	0.000	0.000
295	A	340	ALA	0	-0.007	-0.010	39.474	0.170	0.170	0.000	0.000	0.000	0.000
296	A	341	LYS	1	0.791	0.866	41.509	7.755	7.755	0.000	0.000	0.000	0.000
297	A	342	GLU	-1	-0.822	-0.869	42.233	-7.131	-7.131	0.000	0.000	0.000	0.000
298	A	343	HIS	0	-0.051	-0.014	45.481	0.050	0.050	0.000	0.000	0.000	0.000
299	A	344	ASN	0	-0.049	-0.032	45.851	0.266	0.266	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.897	0.936	49.733	6.061	6.061	0.000	0.000	0.000	0.000
301	A	346	VAL	0	0.009	0.016	52.348	0.093	0.093	0.000	0.000	0.000	0.000
302	A	347	VAL	0	-0.024	-0.023	55.823	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.035	-0.043	58.414	0.077	0.077	0.000	0.000	0.000	0.000
304	A	349	LYS	1	0.874	0.905	61.310	4.727	4.727	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.856	-0.907	63.487	-4.955	-4.955	0.000	0.000	0.000	0.000
306	A	351	PHE	0	-0.006	-0.015	56.431	-0.095	-0.095	0.000	0.000	0.000	0.000
307	A	352	ASN	0	0.002	-0.015	59.600	-0.131	-0.131	0.000	0.000	0.000	0.000
308	A	353	GLU	-1	-0.811	-0.886	59.448	-5.275	-5.275	0.000	0.000	0.000	0.000
309	A	354	ILE	0	-0.025	-0.013	54.837	-0.132	-0.132	0.000	0.000	0.000	0.000
310	A	355	ARG	1	0.765	0.878	55.059	5.359	5.359	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.013	0.010	55.026	-0.130	-0.130	0.000	0.000	0.000	0.000
312	A	357	ILE	0	0.039	0.034	51.451	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	358	ILE	0	-0.032	-0.019	50.270	-0.158	-0.158	0.000	0.000	0.000	0.000
314	A	359	LYS	1	0.858	0.932	50.329	6.077	6.077	0.000	0.000	0.000	0.000
315	A	360	ASP	-1	-0.943	-0.961	50.769	-6.085	-6.085	0.000	0.000	0.000	0.000
316	A	361	ASN	0	-0.058	-0.062	46.993	-0.261	-0.261	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.069	-0.024	46.187	-0.174	-0.174	0.000	0.000	0.000	0.000
318	A	363	GLU	-1	-0.886	-0.948	46.577	-6.353	-6.353	0.000	0.000	0.000	0.000
319	A	364	LEU	0	0.005	0.020	40.288	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	365	SER	0	0.037	0.000	43.517	0.186	0.186	0.000	0.000	0.000	0.000
321	A	366	PHE	0	0.005	-0.008	43.335	-0.087	-0.087	0.000	0.000	0.000	0.000
322	A	367	LYS	1	0.917	0.962	44.205	6.132	6.132	0.000	0.000	0.000	0.000
323	A	368	ASN	0	0.002	0.014	44.907	0.027	0.027	0.000	0.000	0.000	0.000
324	A	369	PRO	0	0.022	0.022	39.374	-0.060	-0.060	0.000	0.000	0.000	0.000
325	A	370	ALA	0	0.017	0.001	37.323	0.050	0.050	0.000	0.000	0.000	0.000
326	A	371	TYR	0	0.009	-0.028	35.527	-0.031	-0.031	0.000	0.000	0.000	0.000
327	A	372	PRO	0	-0.007	0.009	31.540	0.074	0.074	0.000	0.000	0.000	0.000
328	A	373	ILE	0	-0.018	0.005	33.737	0.224	0.224	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.014	0.012	33.986	0.153	0.153	0.000	0.000	0.000	0.000
330	A	375	TYR	0	-0.055	-0.046	26.491	-0.069	-0.069	0.000	0.000	0.000	0.000
331	A	376	THR	0	0.026	0.021	28.301	0.228	0.228	0.000	0.000	0.000	0.000
332	A	377	SER	0	-0.002	0.000	25.430	-0.553	-0.553	0.000	0.000	0.000	0.000
333	A	378	THR	0	0.023	0.051	21.325	0.470	0.470	0.000	0.000	0.000	0.000
334	A	379	PHE	0	0.030	0.011	21.543	-0.702	-0.702	0.000	0.000	0.000	0.000
335	A	380	LEU	0	-0.018	-0.019	15.461	-0.192	-0.192	0.000	0.000	0.000	0.000
336	A	381	LYS	1	0.823	0.921	16.770	14.203	14.203	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.849	-0.938	17.111	-13.562	-13.562	0.000	0.000	0.000	0.000
338	A	383	ASN	0	-0.050	-0.038	17.619	0.457	0.457	0.000	0.000	0.000	0.000
339	A	384	ALA	0	0.035	0.036	21.228	0.487	0.487	0.000	0.000	0.000	0.000
340	A	385	THR	0	-0.015	-0.020	24.564	-0.287	-0.287	0.000	0.000	0.000	0.000
341	A	386	ALA	0	-0.042	-0.024	26.512	0.171	0.171	0.000	0.000	0.000	0.000
342	A	387	ALA	0	0.003	-0.005	28.189	0.206	0.206	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.031	-0.005	31.840	-0.080	-0.080	0.000	0.000	0.000	0.000
344	A	389	HIS	0	-0.003	0.000	32.720	0.200	0.200	0.000	0.000	0.000	0.000
345	A	390	ASN	0	0.038	0.020	36.372	0.094	0.094	0.000	0.000	0.000	0.000
346	A	391	ASN	0	-0.030	-0.020	39.219	-0.074	-0.074	0.000	0.000	0.000	0.000
347	A	392	THR	0	-0.006	-0.008	42.480	0.022	0.022	0.000	0.000	0.000	0.000
348	A	393	ASP	-1	-0.871	-0.929	45.119	-6.608	-6.608	0.000	0.000	0.000	0.000
349	A	394	TYR	0	-0.118	-0.096	48.545	-0.078	-0.078	0.000	0.000	0.000	0.000
350	A	395	ILE	0	0.034	0.013	51.654	0.040	0.040	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.862	-0.920	55.286	-5.804	-5.804	0.000	0.000	0.000	0.000
352	A	397	THR	0	0.012	0.016	56.778	0.066	0.066	0.000	0.000	0.000	0.000
353	A	398	THR	0	-0.017	0.005	60.066	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	399	THR	0	-0.056	-0.051	62.100	0.031	0.031	0.000	0.000	0.000	0.000
355	A	400	THR	0	-0.040	-0.019	65.534	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.776	-0.875	68.924	-4.587	-4.587	0.000	0.000	0.000	0.000
357	A	402	TYR	0	0.032	0.013	71.624	0.026	0.026	0.000	0.000	0.000	0.000
358	A	403	SER	0	-0.001	-0.007	75.399	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	404	SER	0	0.001	0.000	78.261	0.013	0.013	0.000	0.000	0.000	0.000
360	A	405	ALA	0	-0.023	-0.014	81.997	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	406	LYN	0	0.015	0.013	84.538	0.028	0.028	0.000	0.000	0.000	0.000
362	A	407	MET	0	0.011	0.009	88.073	0.021	0.021	0.000	0.000	0.000	0.000
363	A	408	THR	0	-0.018	-0.021	90.319	0.023	0.023	0.000	0.000	0.000	0.000
364	A	409	LEU	0	-0.035	0.005	93.615	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	410	ASP	-1	-0.769	-0.871	96.710	-3.299	-3.299	0.000	0.000	0.000	0.000
366	A	411	HIS	0	-0.034	-0.004	99.296	-0.032	-0.032	0.000	0.000	0.000	0.000
367	A	412	TYR	0	-0.012	-0.044	100.026	0.040	0.040	0.000	0.000	0.000	0.000
368	A	413	GLY	0	-0.059	-0.022	104.770	0.023	0.023	0.000	0.000	0.000	0.000
369	A	414	ALA	0	-0.016	-0.005	105.975	0.020	0.020	0.000	0.000	0.000	0.000
370	A	415	TYR	0	-0.075	-0.064	103.440	0.013	0.013	0.000	0.000	0.000	0.000
371	A	416	VAL	0	-0.002	0.014	107.921	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	417	ALA	0	0.021	0.004	103.440	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	418	GLN	0	0.035	0.017	102.259	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	419	PHE	0	0.006	0.010	97.296	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	420	ASP	-1	-0.837	-0.900	96.187	-3.299	-3.299	0.000	0.000	0.000	0.000
376	A	421	VAL	0	-0.014	-0.008	91.742	-0.030	-0.030	0.000	0.000	0.000	0.000
377	A	422	SER	0	0.077	-0.075	90.199	0.040	0.040	0.000	0.000	0.000	0.000
378	A	423	TRP	0	-0.092	0.081	85.423	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	424	ASP	-1	-0.822	-0.898	83.454	-3.804	-3.804	0.000	0.000	0.000	0.000
380	A	425	GLU	-1	-0.784	-0.876	82.469	-3.851	-3.851	0.000	0.000	0.000	0.000
381	A	426	PHE	0	-0.070	-0.027	75.323	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	427	THR	0	-0.001	-0.010	76.665	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	428	PHE	0	0.026	-0.004	72.574	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	429	ASP	-1	-0.842	-0.886	73.831	-4.397	-4.397	0.000	0.000	0.000	0.000
385	A	430	GLN	0	-0.017	-0.013	72.112	-0.053	-0.053	0.000	0.000	0.000	0.000
386	A	431	ASN	0	-0.043	-0.030	70.198	-0.054	-0.054	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.003	0.005	69.838	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	433	LYN	0	-0.043	-0.035	70.905	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	434	GLU	-1	-0.784	-0.872	73.646	-4.239	-4.239	0.000	0.000	0.000	0.000
390	A	435	VAL	0	-0.038	-0.020	75.936	0.044	0.044	0.000	0.000	0.000	0.000
391	A	436	LEU	0	-0.021	-0.020	79.231	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	437	THR	0	-0.013	-0.002	82.087	0.052	0.052	0.000	0.000	0.000	0.000
393	A	438	HIS	0	-0.034	-0.033	85.041	0.054	0.054	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.789	0.892	86.727	3.787	3.787	0.000	0.000	0.000	0.000
395	A	440	THR	0	0.037	-0.006	89.889	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	441	TRP	0	-0.004	0.004	93.102	0.029	0.029	0.000	0.000	0.000	0.000
397	A	442	GLU	-1	-0.781	-0.892	95.091	-3.231	-3.231	0.000	0.000	0.000	0.000
398	A	443	GLY	0	-0.076	-0.034	98.251	0.035	0.035	0.000	0.000	0.000	0.000
399	A	444	SER	0	0.019	0.000	97.099	0.006	0.006	0.000	0.000	0.000	0.000
400	A	445	GLY	0	-0.008	0.005	99.203	0.013	0.013	0.000	0.000	0.000	0.000
401	A	446	LYS	1	0.759	0.881	102.059	3.235	3.235	0.000	0.000	0.000	0.000
402	A	447	ASP	-1	-0.766	-0.858	104.309	-3.042	-3.042	0.000	0.000	0.000	0.000
403	A	448	LYS	1	0.824	0.918	102.170	3.186	3.186	0.000	0.000	0.000	0.000
404	A	449	THR	0	0.012	-0.008	106.412	0.004	0.004	0.000	0.000	0.000	0.000
405	A	450	ALA	0	-0.031	0.034	106.593	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	451	HIS	0	-0.080	-0.050	101.522	0.063	0.063	0.000	0.000	0.000	0.000
407	A	452	TYR	0	0.048	-0.003	100.692	0.002	0.002	0.000	0.000	0.000	0.000
408	A	453	SER	0	0.030	0.011	98.950	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	454	THR	0	-0.058	-0.024	96.660	0.015	0.015	0.000	0.000	0.000	0.000
410	A	455	VAL	0	0.032	0.013	92.314	-0.022	-0.022	0.000	0.000	0.000	0.000
411	A	456	ILE	0	-0.031	-0.008	91.349	0.013	0.013	0.000	0.000	0.000	0.000
412	A	457	PRO	0	-0.022	-0.009	88.953	-0.038	-0.038	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.019	0.018	85.218	0.012	0.012	0.000	0.000	0.000	0.000
414	A	459	PRO	0	0.020	0.021	82.761	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	460	PRO	0	-0.005	-0.004	78.452	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	461	ASN	0	-0.060	-0.025	78.314	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	462	SER	0	0.019	0.005	79.340	0.038	0.038	0.000	0.000	0.000	0.000
418	A	463	LYS	1	0.843	0.888	77.166	4.158	4.158	0.000	0.000	0.000	0.000
419	A	464	ASN	0	-0.040	-0.028	81.309	0.018	0.018	0.000	0.000	0.000	0.000
420	A	465	ILE	0	-0.039	-0.123	83.276	0.039	0.039	0.000	0.000	0.000	0.000
421	A	466	LYS	1	0.916	1.064	86.335	3.585	3.585	0.000	0.000	0.000	0.000
422	A	467	ILE	0	-0.032	-0.025	89.066	0.024	0.024	0.000	0.000	0.000	0.000
423	A	468	VAL	0	-0.016	-0.025	92.183	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	469	ALA	0	0.011	-0.002	95.420	0.013	0.013	0.000	0.000	0.000	0.000
425	A	470	ARG	1	0.781	0.863	98.388	3.229	3.229	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.777	-0.885	101.569	-3.074	-3.074	0.000	0.000	0.000	0.000
427	A	472	CYS	0	-0.045	-0.019	104.498	0.010	0.010	0.000	0.000	0.000	0.000
428	A	473	THR	0	-0.061	-0.067	107.703	0.009	0.009	0.000	0.000	0.000	0.000
429	A	474	GLY	0	-0.004	0.003	109.733	0.017	0.017	0.000	0.000	0.000	0.000
430	A	475	LEU	0	-0.062	-0.024	113.394	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	476	ALA	0	0.002	0.003	114.326	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	477	TRP	0	-0.043	-0.066	105.222	-0.033	-0.033	0.000	0.000	0.000	0.000
433	A	478	GLU	-1	-0.899	-0.933	110.615	-2.824	-2.824	0.000	0.000	0.000	0.000
434	A	479	TRP	0	-0.020	-0.011	109.381	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	480	TRP	0	-0.009	-0.010	101.302	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	481	ARG	1	0.880	0.962	101.989	3.127	3.127	0.000	0.000	0.000	0.000
437	A	482	THR	0	0.000	-0.013	97.174	0.008	0.008	0.000	0.000	0.000	0.000
438	A	483	ILE	0	-0.034	-0.018	98.620	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	484	ILE	0	0.020	0.019	93.187	-0.027	-0.027	0.000	0.000	0.000	0.000
440	A	485	ASN	0	-0.041	-0.026	92.071	0.048	0.048	0.000	0.000	0.000	0.000
441	A	486	GLU	-1	-0.874	-0.915	88.207	-3.682	-3.682	0.000	0.000	0.000	0.000
442	A	487	GLN	0	0.043	0.017	85.716	0.043	0.043	0.000	0.000	0.000	0.000
443	A	488	ASN	0	-0.046	-0.024	81.728	-0.023	-0.023	0.000	0.000	0.000	0.000
444	A	489	VAL	0	0.038	0.032	83.495	-0.012	-0.012	0.000	0.000	0.000	0.000
445	A	490	PRO	0	0.006	-0.012	80.637	-0.023	-0.023	0.000	0.000	0.000	0.000
446	A	491	LEU	0	0.021	0.022	79.036	0.047	0.047	0.000	0.000	0.000	0.000
447	A	492	THR	0	-0.019	-0.026	80.095	-0.056	-0.056	0.000	0.000	0.000	0.000
448	A	493	ASN	0	0.030	0.002	79.109	0.037	0.037	0.000	0.000	0.000	0.000
449	A	494	GLU	-1	-0.818	-0.882	82.946	-3.673	-3.673	0.000	0.000	0.000	0.000
450	A	495	ILE	0	-0.072	-0.024	84.960	-0.022	-0.022	0.000	0.000	0.000	0.000
451	A	496	LYS	1	0.886	0.921	88.097	3.683	3.683	0.000	0.000	0.000	0.000
452	A	497	VAL	0	-0.016	-0.001	91.448	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	498	SER	0	0.038	0.013	94.029	0.027	0.027	0.000	0.000	0.000	0.000
454	A	499	ILE	0	-0.030	-0.006	97.151	-0.014	-0.014	0.000	0.000	0.000	0.000
455	A	500	GLY	0	0.054	0.012	99.841	0.014	0.014	0.000	0.000	0.000	0.000
456	A	501	GLY	0	0.028	0.025	102.718	0.009	0.009	0.000	0.000	0.000	0.000
457	A	502	THR	0	-0.018	-0.008	105.165	0.021	0.021	0.000	0.000	0.000	0.000
458	A	503	THR	0	0.077	0.028	106.428	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	504	LEU	0	0.036	0.028	107.332	-0.016	-0.016	0.000	0.000	0.000	0.000
460	A	505	TYR	0	-0.053	-0.034	104.627	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	506	PRO	0	0.022	0.033	101.809	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	507	THR	0	-0.016	-0.002	99.471	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	508	ALA	0	0.000	-0.001	97.063	0.011	0.011	0.000	0.000	0.000	0.000
464	A	509	THR	0	0.015	0.010	92.743	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	510	ILE	0	-0.005	0.000	88.801	0.017	0.017	0.000	0.000	0.000	0.000
466	A	511	SER	0	-0.039	-0.013	88.767	-0.026	-0.026	0.000	0.000	0.000	0.000
467	A	512	HIS	0	0.033	0.020	83.886	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:LYS)