FMO DATABASE

FMODB ID: LNV99

Calculation Name: 3CLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LF82

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	492
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10595143.115847
FMO2-HF: Nuclear repulsion	10397209.268846
FMO2-HF: Total energy	-197933.847001
FMO2-MP2: Total energy	-198511.293222

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:28:LYS)

Summations of interaction energy for fragment #1(A:28: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.
-55.935	-48.201	20.906	-12.546	-16.093	-0.132

Interaction energy analysis for fragmet #1(A:28:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.927

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	30	VAL	0	-0.009	-0.022	2.689	-14.819	-11.459	0.598	-1.786	-2.172	-0.013
4	A	31	PHE	0	0.016	0.001	4.827	6.006	6.136	-0.001	-0.011	-0.118	0.000
5	A	32	ILE	0	-0.009	-0.010	8.202	-2.656	-2.656	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.023	-0.016	10.909	1.666	1.666	0.000	0.000	0.000	0.000
7	A	34	ASP	-1	-0.828	-0.899	13.998	-16.333	-16.333	0.000	0.000	0.000	0.000
8	A	35	LYS	1	0.854	0.901	17.285	17.587	17.587	0.000	0.000	0.000	0.000
9	A	36	GLN	0	-0.013	-0.001	20.402	1.082	1.082	0.000	0.000	0.000	0.000
10	A	37	THR	0	-0.048	-0.039	20.317	0.777	0.777	0.000	0.000	0.000	0.000
11	A	38	VAL	0	-0.048	-0.022	21.573	-0.624	-0.624	0.000	0.000	0.000	0.000
12	A	39	TYR	0	-0.005	-0.001	20.489	-0.239	-0.239	0.000	0.000	0.000	0.000
13	A	40	GLN	0	0.015	0.016	24.677	0.018	0.018	0.000	0.000	0.000	0.000
14	A	41	GLU	-1	-0.823	-0.897	26.546	-10.314	-10.314	0.000	0.000	0.000	0.000
15	A	42	ILE	0	-0.018	0.002	25.266	0.112	0.112	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.778	-0.874	28.926	-9.253	-9.253	0.000	0.000	0.000	0.000
17	A	44	ASN	0	-0.050	-0.040	31.102	0.130	0.130	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.060	0.032	24.760	-0.291	-0.291	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.048	-0.054	30.495	0.313	0.313	0.000	0.000	0.000	0.000
20	A	47	ALA	0	0.013	0.005	32.858	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	48	SER	0	-0.005	0.014	35.607	0.184	0.184	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.767	-0.881	39.332	-7.182	-7.182	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.014	0.013	42.259	0.138	0.138	0.000	0.000	0.000	0.000
24	A	51	TRP	0	0.035	0.032	42.399	-0.169	-0.169	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.910	0.935	40.113	7.578	7.578	0.000	0.000	0.000	0.000
26	A	53	CYS	0	-0.029	-0.010	41.439	0.027	0.027	0.000	0.000	0.000	0.000
27	A	54	ALA	0	0.017	0.025	44.672	0.063	0.063	0.000	0.000	0.000	0.000
28	A	55	PHE	0	-0.010	0.003	48.030	0.111	0.111	0.000	0.000	0.000	0.000
29	A	56	ILE	0	-0.003	0.005	42.356	0.047	0.047	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.015	-0.012	46.455	0.021	0.021	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.846	0.929	47.319	5.828	5.828	0.000	0.000	0.000	0.000
32	A	59	ASN	0	-0.061	-0.039	50.023	0.162	0.162	0.000	0.000	0.000	0.000
33	A	60	TRP	0	-0.009	0.005	42.245	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	61	PRO	0	0.010	0.004	46.940	0.035	0.035	0.000	0.000	0.000	0.000
35	A	62	GLN	0	0.007	-0.003	46.308	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.899	-0.954	43.687	-7.093	-7.093	0.000	0.000	0.000	0.000
37	A	64	LYS	1	0.799	0.883	41.911	6.677	6.677	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.870	0.965	41.349	6.363	6.363	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.754	-0.878	41.557	-7.418	-7.418	0.000	0.000	0.000	0.000
40	A	67	LYS	1	0.942	0.984	33.415	8.806	8.806	0.000	0.000	0.000	0.000
41	A	68	ILE	0	-0.001	-0.014	36.940	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.030	0.013	36.854	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.824	-0.904	35.321	-8.711	-8.711	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.062	-0.029	31.912	-0.339	-0.339	0.000	0.000	0.000	0.000
45	A	72	LEU	0	-0.011	0.014	32.026	-0.349	-0.349	0.000	0.000	0.000	0.000
46	A	73	PHE	0	0.016	-0.001	33.074	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.876	0.957	33.488	8.611	8.611	0.000	0.000	0.000	0.000
48	A	75	ARG	1	0.817	0.912	24.378	11.979	11.979	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.894	-0.953	30.141	-9.323	-9.323	0.000	0.000	0.000	0.000
50	A	77	PHE	0	-0.025	-0.038	23.526	-0.355	-0.355	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.747	-0.864	27.415	-10.922	-10.922	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.881	-0.943	28.688	-9.781	-9.781	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.789	0.890	25.566	10.483	10.483	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.010	0.010	24.272	-0.604	-0.604	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.049	-0.049	23.422	-1.056	-1.056	0.000	0.000	0.000	0.000
56	A	83	PRO	0	-0.001	0.013	23.128	0.492	0.492	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.006	-0.002	26.109	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	85	GLY	0	0.021	0.005	28.706	0.363	0.363	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.061	-0.021	28.016	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.027	0.021	28.554	-0.320	-0.320	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.004	0.010	30.716	-0.181	-0.181	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.022	-0.024	31.007	0.080	0.080	0.000	0.000	0.000	0.000
63	A	90	ASN	0	0.041	0.014	33.696	0.231	0.231	0.000	0.000	0.000	0.000
64	A	91	TRP	0	-0.010	0.024	36.035	-0.265	-0.265	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.871	0.937	37.259	8.162	8.162	0.000	0.000	0.000	0.000
66	A	93	VAL	0	0.000	-0.011	40.560	0.006	0.006	0.000	0.000	0.000	0.000
67	A	94	ASN	0	0.006	-0.003	44.239	0.000	0.000	0.000	0.000	0.000	0.000
68	A	95	ILE	0	0.002	0.001	46.352	0.125	0.125	0.000	0.000	0.000	0.000
69	A	96	GLY	0	0.014	0.002	49.711	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.005	0.016	52.359	0.085	0.085	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.023	0.003	54.561	0.126	0.126	0.000	0.000	0.000	0.000
72	A	99	SER	0	0.013	-0.022	53.785	0.101	0.101	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.051	-0.023	55.809	0.048	0.048	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.786	-0.895	57.513	-5.379	-5.379	0.000	0.000	0.000	0.000
75	A	102	ASN	0	-0.061	-0.046	60.072	0.171	0.171	0.000	0.000	0.000	0.000
76	A	103	ARG	1	0.793	0.891	59.175	5.135	5.135	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.868	-0.919	60.386	-4.868	-4.868	0.000	0.000	0.000	0.000
78	A	105	ALA	0	-0.007	0.012	62.526	0.083	0.083	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.921	0.953	60.822	4.840	4.840	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.689	-0.799	56.907	-5.575	-5.575	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.002	0.011	51.927	0.004	0.004	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.766	-0.856	52.547	-5.846	-5.846	0.000	0.000	0.000	0.000
83	A	110	ASN	0	-0.107	-0.049	50.132	0.010	0.010	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.036	-0.050	52.655	0.017	0.017	0.000	0.000	0.000	0.000
85	A	112	TRP	0	-0.023	-0.016	46.497	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.025	-0.032	46.782	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.831	0.929	49.389	5.595	5.595	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.065	-0.059	50.251	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.858	-0.924	53.002	-5.643	-5.643	0.000	0.000	0.000	0.000
90	A	117	CYS	0	-0.053	-0.026	54.401	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	118	PHE	0	0.012	-0.004	51.774	0.110	0.110	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.020	0.001	57.329	0.064	0.064	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.005	-0.028	60.140	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	121	PRO	0	0.022	-0.001	63.357	0.011	0.011	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.810	-0.861	65.489	-4.696	-4.696	0.000	0.000	0.000	0.000
96	A	123	GLY	0	0.001	0.001	64.685	0.055	0.055	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.782	0.882	64.805	4.640	4.640	0.000	0.000	0.000	0.000
98	A	125	TYR	0	0.072	0.012	57.531	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.801	-0.876	60.233	-5.266	-5.266	0.000	0.000	0.000	0.000
100	A	127	PHE	0	0.000	-0.015	54.994	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.057	-0.042	56.027	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.813	0.911	55.977	5.273	5.273	0.000	0.000	0.000	0.000
103	A	130	GLN	0	0.012	-0.022	49.937	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	131	ALA	0	0.026	0.019	50.636	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.007	0.007	49.091	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	133	GLN	0	-0.006	-0.023	46.152	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	134	GLN	0	-0.019	-0.025	46.259	-0.180	-0.180	0.000	0.000	0.000	0.000
108	A	135	TRP	0	-0.028	-0.002	43.115	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	136	PHE	0	0.028	-0.010	40.000	-0.153	-0.153	0.000	0.000	0.000	0.000
110	A	137	MET	0	-0.040	0.000	42.747	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	138	LYS	1	0.793	0.907	43.809	6.946	6.946	0.000	0.000	0.000	0.000
112	A	139	ALA	0	-0.002	-0.017	42.093	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.021	0.014	39.256	-0.204	-0.204	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.839	0.912	39.428	6.677	6.677	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.854	-0.914	41.242	-7.322	-7.322	0.000	0.000	0.000	0.000
116	A	143	ARG	1	0.717	0.832	36.603	7.902	7.902	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.003	0.010	36.277	-0.294	-0.294	0.000	0.000	0.000	0.000
118	A	145	MET	0	-0.112	-0.018	35.694	-0.128	-0.128	0.000	0.000	0.000	0.000
119	A	146	ASN	0	0.019	-0.008	37.750	0.254	0.254	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.007	-0.002	36.175	0.213	0.213	0.000	0.000	0.000	0.000
121	A	148	PHE	0	0.017	0.004	39.362	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	149	LEU	0	0.012	0.014	39.362	0.030	0.030	0.000	0.000	0.000	0.000
123	A	150	PHE	0	0.015	0.003	42.112	0.017	0.017	0.000	0.000	0.000	0.000
124	A	151	PHE	0	-0.017	-0.013	42.790	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	152	THR	0	0.029	0.019	45.844	0.068	0.068	0.000	0.000	0.000	0.000
126	A	153	ASN	0	-0.032	-0.016	44.940	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.021	-0.013	48.470	0.070	0.070	0.000	0.000	0.000	0.000
128	A	155	ALA	0	0.027	0.027	52.221	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	156	PRO	0	0.033	0.003	54.880	0.021	0.021	0.000	0.000	0.000	0.000
130	A	157	TYR	0	0.057	0.037	57.414	0.075	0.075	0.000	0.000	0.000	0.000
131	A	158	PHE	0	0.005	0.014	59.483	0.059	0.059	0.000	0.000	0.000	0.000
132	A	159	MET	0	-0.048	-0.012	59.239	0.047	0.047	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.059	-0.030	57.445	0.011	0.011	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.743	0.812	57.422	5.457	5.457	0.000	0.000	0.000	0.000
135	A	162	SER	0	-0.046	-0.028	58.533	0.085	0.085	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.028	-0.009	61.379	0.049	0.049	0.000	0.000	0.000	0.000
137	A	164	SER	0	0.000	-0.024	58.520	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	165	THR	0	-0.065	-0.056	54.025	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	166	VAL	0	0.020	0.025	53.967	-0.130	-0.130	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.011	-0.010	53.274	0.107	0.107	0.000	0.000	0.000	0.000
141	A	168	THR	0	0.018	-0.019	56.031	0.007	0.007	0.000	0.000	0.000	0.000
142	A	169	ASP	-1	-0.829	-0.878	57.032	-5.312	-5.312	0.000	0.000	0.000	0.000
143	A	170	GLN	0	0.040	0.027	49.340	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.868	-0.914	54.504	-5.408	-5.408	0.000	0.000	0.000	0.000
145	A	172	CYS	0	-0.046	-0.025	55.107	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.032	0.030	52.776	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	174	ASN	0	0.042	0.028	54.717	0.216	0.216	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.048	-0.023	55.673	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	176	GLN	0	-0.025	-0.010	58.377	0.077	0.077	0.000	0.000	0.000	0.000
150	A	177	ASN	0	0.010	-0.016	60.923	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.789	-0.863	61.828	-4.952	-4.952	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.843	0.892	60.969	4.855	4.855	0.000	0.000	0.000	0.000
153	A	180	PHE	0	0.027	0.015	54.959	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	181	ASP	-1	-0.770	-0.850	56.981	-5.283	-5.283	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.816	-0.895	59.014	-5.116	-5.116	0.000	0.000	0.000	0.000
156	A	183	PHE	0	-0.010	-0.018	51.733	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	184	ALA	0	-0.001	0.003	54.194	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.834	0.869	54.892	5.123	5.123	0.000	0.000	0.000	0.000
159	A	186	PHE	0	-0.038	-0.017	53.431	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	187	LEU	0	0.012	0.019	49.885	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	188	VAL	0	0.011	0.003	52.017	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.913	0.968	53.348	5.268	5.268	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.030	-0.028	52.229	0.021	0.021	0.000	0.000	0.000	0.000
164	A	191	ALA	0	-0.002	-0.012	49.171	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	192	GLN	0	-0.059	-0.032	50.541	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	193	HIS	0	0.036	0.037	53.113	0.036	0.036	0.000	0.000	0.000	0.000
167	A	194	PHE	0	-0.025	-0.017	48.999	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	195	ARG	1	0.892	0.938	44.997	6.844	6.844	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-0.899	-0.935	50.130	-5.752	-5.752	0.000	0.000	0.000	0.000
170	A	197	GLN	0	-0.067	-0.024	51.379	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	198	GLY	0	0.022	0.024	49.158	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	199	PHE	0	-0.075	-0.053	45.024	-0.208	-0.208	0.000	0.000	0.000	0.000
173	A	200	HIS	0	0.027	0.011	42.034	0.193	0.193	0.000	0.000	0.000	0.000
174	A	201	VAL	0	-0.006	-0.003	43.162	-0.214	-0.214	0.000	0.000	0.000	0.000
175	A	202	ASN	0	0.024	0.031	40.437	0.312	0.312	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.017	-0.005	37.306	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	204	ILE	0	0.026	0.009	43.204	0.069	0.069	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.011	-0.010	41.700	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	206	PRO	0	-0.006	0.002	44.830	0.041	0.041	0.000	0.000	0.000	0.000
180	A	207	ASN	0	-0.006	-0.013	46.631	0.138	0.138	0.000	0.000	0.000	0.000
181	A	208	ASN	0	0.018	-0.017	42.068	-0.285	-0.285	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.824	-0.892	40.117	-7.408	-7.408	0.000	0.000	0.000	0.000
183	A	210	PRO	0	0.041	0.042	43.732	0.135	0.135	0.000	0.000	0.000	0.000
184	A	211	ASN	0	0.045	0.008	42.451	0.067	0.067	0.000	0.000	0.000	0.000
185	A	212	GLY	0	-0.015	0.003	45.768	0.031	0.031	0.000	0.000	0.000	0.000
186	A	213	GLN	0	-0.057	-0.047	46.582	0.127	0.127	0.000	0.000	0.000	0.000
187	A	214	TRP	0	-0.011	-0.027	44.400	0.098	0.098	0.000	0.000	0.000	0.000
188	A	215	HIS	0	0.010	0.031	50.384	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	216	ALA	0	-0.045	-0.012	50.921	0.102	0.102	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.053	-0.032	47.304	0.023	0.023	0.000	0.000	0.000	0.000
191	A	218	SER	0	0.038	0.004	51.257	0.010	0.010	0.000	0.000	0.000	0.000
192	A	219	PHE	0	-0.015	0.003	45.219	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	220	GLN	0	-0.045	-0.041	45.268	-0.208	-0.208	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.707	-0.803	49.623	-5.982	-5.982	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.040	0.011	49.153	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	223	SER	0	-0.024	-0.015	49.812	0.212	0.212	0.000	0.000	0.000	0.000
197	A	224	PHE	0	-0.013	0.016	49.551	-0.133	-0.133	0.000	0.000	0.000	0.000
198	A	225	ALA	0	-0.007	-0.003	49.627	0.079	0.079	0.000	0.000	0.000	0.000
199	A	226	THR	0	0.033	0.008	49.677	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.817	0.887	47.003	6.502	6.502	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.035	0.024	50.064	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.762	-0.873	52.465	-5.732	-5.732	0.000	0.000	0.000	0.000
203	A	230	LEU	0	-0.003	-0.010	46.324	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	231	TYR	0	-0.048	-0.042	49.971	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	232	ARG	1	0.867	0.921	51.225	5.394	5.394	0.000	0.000	0.000	0.000
206	A	233	MET	0	-0.041	-0.003	50.819	0.085	0.085	0.000	0.000	0.000	0.000
207	A	234	VAL	0	-0.017	-0.012	47.384	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.822	-0.884	50.359	-5.693	-5.693	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.793	-0.898	53.620	-5.355	-5.355	0.000	0.000	0.000	0.000
210	A	237	LEU	0	-0.014	-0.002	49.440	0.045	0.045	0.000	0.000	0.000	0.000
211	A	238	ASP	-1	-0.818	-0.891	50.875	-6.292	-6.292	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.828	0.914	52.506	5.341	5.341	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.049	0.024	55.087	0.018	0.018	0.000	0.000	0.000	0.000
214	A	241	ILE	0	-0.027	-0.020	49.073	0.028	0.028	0.000	0.000	0.000	0.000
215	A	242	SER	0	-0.064	-0.047	53.285	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.966	-0.977	55.169	-5.329	-5.329	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.018	-0.015	55.046	0.055	0.055	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.080	-0.032	54.306	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.011	0.010	50.755	-0.076	-0.076	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.885	-0.941	45.486	-7.200	-7.200	0.000	0.000	0.000	0.000
221	A	248	THR	0	-0.047	-0.041	45.980	-0.098	-0.098	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.859	0.921	42.631	7.283	7.283	0.000	0.000	0.000	0.000
223	A	250	ILE	0	-0.012	0.007	44.646	-0.086	-0.086	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.005	0.001	38.440	-0.140	-0.140	0.000	0.000	0.000	0.000
225	A	252	ILE	0	0.031	0.027	42.091	0.142	0.142	0.000	0.000	0.000	0.000
226	A	253	PRO	0	-0.009	-0.007	40.012	-0.190	-0.190	0.000	0.000	0.000	0.000
227	A	254	GLU	-1	-0.701	-0.811	39.534	-7.797	-7.797	0.000	0.000	0.000	0.000
228	A	255	VAL	0	-0.002	0.002	38.602	0.087	0.087	0.000	0.000	0.000	0.000
229	A	256	GLY	0	0.039	0.005	38.650	-0.223	-0.223	0.000	0.000	0.000	0.000
230	A	257	ASP	-1	-0.857	-0.927	36.568	-8.221	-8.221	0.000	0.000	0.000	0.000
231	A	258	MET	0	0.021	0.005	30.638	0.071	0.071	0.000	0.000	0.000	0.000
232	A	259	LYS	1	0.865	0.931	35.716	7.634	7.634	0.000	0.000	0.000	0.000
233	A	260	TYR	0	0.016	0.007	37.626	0.050	0.050	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.010	-0.005	35.402	0.137	0.137	0.000	0.000	0.000	0.000
235	A	262	PHE	0	-0.024	-0.033	34.116	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.918	-0.945	40.280	-6.672	-6.672	0.000	0.000	0.000	0.000
237	A	264	ILE	0	-0.085	-0.049	40.558	-0.182	-0.182	0.000	0.000	0.000	0.000
238	A	265	ASP	-1	-0.777	-0.894	43.218	-6.397	-6.397	0.000	0.000	0.000	0.000
239	A	266	SER	0	-0.073	-0.038	46.892	0.035	0.035	0.000	0.000	0.000	0.000
240	A	267	ILE	0	-0.053	-0.012	50.354	0.172	0.172	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.010	-0.001	51.354	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	269	LYS	1	0.825	0.900	52.738	5.583	5.583	0.000	0.000	0.000	0.000
243	A	270	THR	0	0.008	0.001	46.553	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	271	PRO	0	-0.025	0.010	46.005	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	272	ASP	-1	-0.795	-0.922	43.636	-6.908	-6.908	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.845	-0.937	42.525	-7.083	-7.083	0.000	0.000	0.000	0.000
247	A	274	ILE	0	0.006	0.008	41.519	0.036	0.036	0.000	0.000	0.000	0.000
248	A	275	ILE	0	-0.006	-0.007	36.287	0.014	0.014	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.802	0.896	39.491	7.714	7.714	0.000	0.000	0.000	0.000
250	A	277	SER	0	0.050	0.022	43.318	0.177	0.177	0.000	0.000	0.000	0.000
251	A	278	MET	0	-0.070	-0.021	44.639	0.140	0.140	0.000	0.000	0.000	0.000
252	A	279	PHE	0	0.054	0.026	40.740	0.037	0.037	0.000	0.000	0.000	0.000
253	A	280	TYR	0	0.036	0.001	38.421	-0.166	-0.166	0.000	0.000	0.000	0.000
254	A	281	LYS	1	0.866	0.928	44.005	6.947	6.947	0.000	0.000	0.000	0.000
255	A	282	ASP	-1	-0.858	-0.914	46.459	-6.648	-6.648	0.000	0.000	0.000	0.000
256	A	283	GLY	0	0.004	0.027	47.636	0.082	0.082	0.000	0.000	0.000	0.000
257	A	284	GLN	0	-0.017	-0.019	48.405	0.129	0.129	0.000	0.000	0.000	0.000
258	A	285	TYR	0	-0.011	-0.013	49.527	0.140	0.140	0.000	0.000	0.000	0.000
259	A	286	SER	0	-0.048	-0.032	47.219	-0.108	-0.108	0.000	0.000	0.000	0.000
260	A	287	VAL	0	0.036	-0.005	45.199	0.139	0.139	0.000	0.000	0.000	0.000
261	A	288	LEU	0	-0.052	-0.027	42.447	0.017	0.017	0.000	0.000	0.000	0.000
262	A	289	LYS	1	0.861	0.939	46.117	6.001	6.001	0.000	0.000	0.000	0.000
263	A	290	PHE	0	-0.036	0.000	48.754	0.104	0.104	0.000	0.000	0.000	0.000
264	A	291	LYS	1	0.909	0.957	47.935	5.986	5.986	0.000	0.000	0.000	0.000
265	A	292	ASN	0	-0.067	-0.054	47.457	-0.157	-0.157	0.000	0.000	0.000	0.000
266	A	293	LEU	0	0.007	0.012	43.563	-0.071	-0.071	0.000	0.000	0.000	0.000
267	A	294	PHE	0	-0.028	-0.023	36.196	-0.103	-0.103	0.000	0.000	0.000	0.000
268	A	295	ASN	0	0.012	0.016	39.427	0.019	0.019	0.000	0.000	0.000	0.000
269	A	296	CYS	0	-0.094	-0.039	35.864	-0.367	-0.367	0.000	0.000	0.000	0.000
270	A	297	VAL	0	0.035	0.025	36.587	0.221	0.221	0.000	0.000	0.000	0.000
271	A	298	ALA	0	-0.003	-0.004	36.035	-0.284	-0.284	0.000	0.000	0.000	0.000
272	A	299	ALA	0	-0.010	-0.014	35.218	0.227	0.227	0.000	0.000	0.000	0.000
273	A	300	HIS	1	0.795	0.902	34.782	7.678	7.678	0.000	0.000	0.000	0.000
274	A	301	ASP	-1	-0.728	-0.835	29.683	-10.208	-10.208	0.000	0.000	0.000	0.000
275	A	302	TYR	0	-0.030	-0.033	31.709	-0.279	-0.279	0.000	0.000	0.000	0.000
276	A	303	TRP	0	-0.020	-0.021	34.099	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	304	SER	0	0.024	0.031	31.145	-0.097	-0.097	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.028	0.023	27.367	-0.318	-0.318	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.076	-0.054	26.158	-0.344	-0.344	0.000	0.000	0.000	0.000
280	A	307	PRO	0	0.033	0.020	26.934	0.271	0.271	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.027	-0.015	21.900	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	309	THR	0	0.017	0.013	23.896	-0.283	-0.283	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.035	0.027	25.901	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	311	LEU	0	-0.025	0.002	22.370	0.012	0.012	0.000	0.000	0.000	0.000
285	A	312	VAL	0	0.004	-0.007	21.533	-0.101	-0.101	0.000	0.000	0.000	0.000
286	A	313	ASP	-1	-0.887	-0.946	24.926	-10.502	-10.502	0.000	0.000	0.000	0.000
287	A	314	ILE	0	-0.027	-0.017	27.966	0.178	0.178	0.000	0.000	0.000	0.000
288	A	315	ARG	1	0.756	0.853	26.389	10.536	10.536	0.000	0.000	0.000	0.000
289	A	316	ASN	0	0.034	-0.005	23.805	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.802	0.908	27.825	8.466	8.466	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.010	0.004	30.943	0.200	0.200	0.000	0.000	0.000	0.000
292	A	319	HIS	0	0.048	0.030	27.781	0.339	0.339	0.000	0.000	0.000	0.000
293	A	320	LYS	1	0.865	0.943	30.727	9.014	9.014	0.000	0.000	0.000	0.000
294	A	321	GLU	-1	-0.798	-0.865	32.162	-8.088	-8.088	0.000	0.000	0.000	0.000
295	A	322	LEU	0	0.024	0.025	34.222	0.272	0.272	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.037	-0.032	32.202	0.158	0.158	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.017	-0.012	34.315	0.075	0.075	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.030	-0.018	36.817	0.070	0.070	0.000	0.000	0.000	0.000
299	A	326	GLY	0	-0.014	0.001	38.349	0.223	0.223	0.000	0.000	0.000	0.000
300	A	327	HIS	0	-0.039	-0.033	39.249	0.223	0.223	0.000	0.000	0.000	0.000
301	A	328	ASN	0	-0.073	-0.033	33.627	-0.159	-0.159	0.000	0.000	0.000	0.000
302	A	329	THR	0	-0.016	0.008	36.046	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.810	0.891	32.504	9.225	9.225	0.000	0.000	0.000	0.000
304	A	331	PHE	0	0.070	0.011	30.296	0.208	0.208	0.000	0.000	0.000	0.000
305	A	332	TRP	0	-0.055	-0.057	31.909	-0.241	-0.241	0.000	0.000	0.000	0.000
306	A	333	ALA	0	0.031	0.029	30.149	0.208	0.208	0.000	0.000	0.000	0.000
307	A	334	SER	0	-0.043	-0.070	32.148	-0.177	-0.177	0.000	0.000	0.000	0.000
308	A	335	GLU	-1	-0.797	-0.893	34.679	-7.653	-7.653	0.000	0.000	0.000	0.000
309	A	336	TYR	0	0.006	-0.020	29.948	-0.224	-0.224	0.000	0.000	0.000	0.000
310	A	337	CYS	0	-0.043	-0.013	33.224	0.068	0.068	0.000	0.000	0.000	0.000
311	A	338	ILE	0	-0.011	0.005	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.015	0.024	32.932	0.244	0.244	0.000	0.000	0.000	0.000
313	A	340	GLU	-1	-0.759	-0.860	30.618	-9.077	-9.077	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.862	0.923	32.884	7.920	7.920	0.000	0.000	0.000	0.000
315	A	342	ASN	0	0.062	0.036	27.973	-0.101	-0.101	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.812	-0.888	26.008	-10.057	-10.057	0.000	0.000	0.000	0.000
317	A	344	GLU	-1	-0.788	-0.840	22.428	-11.967	-11.967	0.000	0.000	0.000	0.000
318	A	345	ILE	0	-0.031	-0.021	25.696	-0.240	-0.240	0.000	0.000	0.000	0.000
319	A	346	THR	0	-0.063	-0.035	28.407	0.265	0.265	0.000	0.000	0.000	0.000
320	A	347	MET	0	-0.019	0.002	26.228	0.007	0.007	0.000	0.000	0.000	0.000
321	A	348	PRO	0	0.040	0.008	31.809	0.085	0.085	0.000	0.000	0.000	0.000
322	A	349	ALA	0	-0.007	0.006	31.840	-0.246	-0.246	0.000	0.000	0.000	0.000
323	A	350	SER	0	-0.002	-0.026	28.162	0.149	0.149	0.000	0.000	0.000	0.000
324	A	351	PRO	0	0.065	0.027	26.218	-0.147	-0.147	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.820	-0.899	23.948	-10.987	-10.987	0.000	0.000	0.000	0.000
326	A	353	ARG	1	0.827	0.910	24.439	8.720	8.720	0.000	0.000	0.000	0.000
327	A	354	SER	0	-0.005	-0.024	26.551	-0.120	-0.120	0.000	0.000	0.000	0.000
328	A	355	ILE	0	-0.044	-0.031	20.049	-0.197	-0.197	0.000	0.000	0.000	0.000
329	A	356	ASN	0	0.001	0.013	21.835	-0.922	-0.922	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.052	0.023	23.286	-0.193	-0.193	0.000	0.000	0.000	0.000
331	A	358	GLY	0	0.003	0.000	23.593	-0.044	-0.044	0.000	0.000	0.000	0.000
332	A	359	LEU	0	-0.029	-0.006	17.333	-0.317	-0.317	0.000	0.000	0.000	0.000
333	A	360	TYR	0	-0.050	-0.035	20.937	-0.367	-0.367	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.049	0.011	23.434	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	362	ALA	0	-0.017	-0.001	20.149	-0.102	-0.102	0.000	0.000	0.000	0.000
336	A	363	ARG	1	0.800	0.875	20.205	11.735	11.735	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.000	0.024	21.213	-0.080	-0.080	0.000	0.000	0.000	0.000
338	A	365	ILE	0	0.028	0.027	22.924	-0.083	-0.083	0.000	0.000	0.000	0.000
339	A	366	HIS	0	0.028	0.011	17.205	-0.738	-0.738	0.000	0.000	0.000	0.000
340	A	367	ASN	0	-0.024	-0.021	20.201	-0.324	-0.324	0.000	0.000	0.000	0.000
341	A	368	ASH	0	0.007	-0.038	22.890	0.325	0.325	0.000	0.000	0.000	0.000
342	A	369	LEU	0	-0.014	0.006	22.402	0.168	0.168	0.000	0.000	0.000	0.000
343	A	370	THR	0	-0.079	-0.063	18.684	-0.179	-0.179	0.000	0.000	0.000	0.000
344	A	371	LEU	0	-0.039	-0.003	21.244	-0.068	-0.068	0.000	0.000	0.000	0.000
345	A	372	ALA	0	0.020	0.009	24.438	0.274	0.274	0.000	0.000	0.000	0.000
346	A	373	ASN	0	-0.059	-0.022	25.674	0.023	0.023	0.000	0.000	0.000	0.000
347	A	374	ALA	0	0.044	0.029	27.029	0.244	0.244	0.000	0.000	0.000	0.000
348	A	375	SER	0	-0.027	-0.019	27.508	-0.400	-0.400	0.000	0.000	0.000	0.000
349	A	376	ALA	0	-0.011	0.000	29.855	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	377	TRP	0	-0.012	-0.024	27.821	-0.107	-0.107	0.000	0.000	0.000	0.000
351	A	378	GLN	0	-0.058	-0.038	29.830	0.175	0.175	0.000	0.000	0.000	0.000
352	A	379	TRP	0	-0.003	-0.005	28.395	0.130	0.130	0.000	0.000	0.000	0.000
353	A	380	TRP	0	0.096	0.039	33.574	0.140	0.140	0.000	0.000	0.000	0.000
354	A	381	THR	0	-0.058	-0.015	36.844	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	382	ALA	0	0.017	-0.007	35.546	-0.169	-0.169	0.000	0.000	0.000	0.000
356	A	383	VAL	0	-0.008	0.002	35.719	-0.165	-0.165	0.000	0.000	0.000	0.000
357	A	384	SER	0	-0.037	-0.064	37.418	0.268	0.268	0.000	0.000	0.000	0.000
358	A	385	LEU	0	0.034	0.021	39.207	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	386	GLY	0	0.026	0.029	37.570	0.065	0.065	0.000	0.000	0.000	0.000
360	A	387	GLU	-1	-0.838	-0.889	29.959	-9.808	-9.808	0.000	0.000	0.000	0.000
361	A	388	ASP	-1	-0.791	-0.885	32.210	-8.404	-8.404	0.000	0.000	0.000	0.000
362	A	389	VAL	0	0.021	0.018	32.732	-0.107	-0.107	0.000	0.000	0.000	0.000
363	A	390	PRO	0	-0.024	0.007	30.658	-0.111	-0.111	0.000	0.000	0.000	0.000
364	A	391	ILE	0	0.014	0.001	31.728	-0.146	-0.146	0.000	0.000	0.000	0.000
365	A	392	GLN	0	-0.028	-0.007	34.628	0.007	0.007	0.000	0.000	0.000	0.000
366	A	393	LEU	0	-0.004	-0.021	36.566	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	394	LEU	0	-0.002	0.007	37.408	0.063	0.063	0.000	0.000	0.000	0.000
368	A	395	PRO	0	-0.019	-0.019	41.337	0.060	0.060	0.000	0.000	0.000	0.000
369	A	396	LEU	0	0.027	0.027	44.372	-0.100	-0.100	0.000	0.000	0.000	0.000
370	A	397	GLU	-1	-0.886	-0.948	46.272	-6.430	-6.430	0.000	0.000	0.000	0.000
371	A	398	GLY	0	-0.018	-0.012	47.417	0.117	0.117	0.000	0.000	0.000	0.000
372	A	399	SER	0	-0.049	-0.002	48.741	0.165	0.165	0.000	0.000	0.000	0.000
373	A	400	ASN	0	0.024	0.000	48.697	-0.124	-0.124	0.000	0.000	0.000	0.000
374	A	401	GLY	0	0.055	0.024	46.830	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	402	LEU	0	0.024	0.015	47.778	-0.051	-0.051	0.000	0.000	0.000	0.000
376	A	403	SER	0	-0.027	-0.028	49.268	0.020	0.020	0.000	0.000	0.000	0.000
377	A	404	LEU	0	0.062	0.023	43.696	0.010	0.010	0.000	0.000	0.000	0.000
378	A	405	GLN	0	-0.029	0.019	47.172	-0.075	-0.075	0.000	0.000	0.000	0.000
379	A	406	TYR	0	-0.028	-0.021	49.650	0.060	0.060	0.000	0.000	0.000	0.000
380	A	407	ASP	-1	-0.745	-0.870	46.784	-6.701	-6.701	0.000	0.000	0.000	0.000
381	A	408	GLY	0	-0.006	-0.007	44.388	0.040	0.040	0.000	0.000	0.000	0.000
382	A	409	GLU	-1	-0.922	-0.948	39.114	-7.700	-7.700	0.000	0.000	0.000	0.000
383	A	410	ILE	0	-0.032	-0.020	35.984	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	411	SER	0	0.022	0.024	34.194	-0.241	-0.241	0.000	0.000	0.000	0.000
385	A	412	THR	0	-0.035	-0.023	30.152	-0.079	-0.079	0.000	0.000	0.000	0.000
386	A	413	THR	0	0.045	0.016	29.949	-0.327	-0.327	0.000	0.000	0.000	0.000
387	A	414	LYS	1	0.822	0.895	23.102	11.908	11.908	0.000	0.000	0.000	0.000
388	A	415	MET	0	0.025	0.034	24.967	-0.477	-0.477	0.000	0.000	0.000	0.000
389	A	416	LEU	0	-0.012	0.028	26.825	-0.130	-0.130	0.000	0.000	0.000	0.000
390	A	417	TRP	0	-0.020	-0.026	23.656	-0.394	-0.394	0.000	0.000	0.000	0.000
391	A	418	THR	0	-0.032	-0.032	20.847	-0.344	-0.344	0.000	0.000	0.000	0.000
392	A	419	THR	0	0.036	0.016	22.475	-0.290	-0.290	0.000	0.000	0.000	0.000
393	A	420	ALA	0	-0.018	0.005	24.536	-0.249	-0.249	0.000	0.000	0.000	0.000
394	A	421	ASN	0	-0.020	-0.026	17.967	0.276	0.276	0.000	0.000	0.000	0.000
395	A	422	TYR	0	0.042	0.037	19.142	-0.890	-0.890	0.000	0.000	0.000	0.000
396	A	423	SER	0	0.027	0.002	22.452	-0.066	-0.066	0.000	0.000	0.000	0.000
397	A	424	PHE	0	-0.004	0.023	24.082	0.256	0.256	0.000	0.000	0.000	0.000
398	A	425	PHE	0	-0.059	-0.038	21.311	0.001	0.001	0.000	0.000	0.000	0.000
399	A	426	VAL	0	0.006	-0.002	21.611	-0.076	-0.076	0.000	0.000	0.000	0.000
400	A	427	ARG	1	0.863	0.901	24.155	11.585	11.585	0.000	0.000	0.000	0.000
401	A	428	PRO	0	0.049	0.012	27.560	-0.172	-0.172	0.000	0.000	0.000	0.000
402	A	429	GLY	0	0.005	0.021	30.214	-0.043	-0.043	0.000	0.000	0.000	0.000
403	A	430	MET	0	-0.075	-0.021	23.386	-0.285	-0.285	0.000	0.000	0.000	0.000
404	A	431	LYS	1	0.850	0.921	25.425	11.149	11.149	0.000	0.000	0.000	0.000
405	A	432	ARG	1	0.850	0.923	20.338	13.035	13.035	0.000	0.000	0.000	0.000
406	A	433	ILE	0	-0.033	-0.017	18.221	0.347	0.347	0.000	0.000	0.000	0.000
407	A	434	ALA	0	0.003	0.007	17.350	-0.537	-0.537	0.000	0.000	0.000	0.000
408	A	435	ILE	0	-0.011	-0.004	10.750	-0.964	-0.964	0.000	0.000	0.000	0.000
409	A	436	LYS	1	0.900	0.950	12.918	17.975	17.975	0.000	0.000	0.000	0.000
410	A	437	PRO	0	0.001	0.010	9.448	-2.208	-2.208	0.000	0.000	0.000	0.000
411	A	438	THR	0	-0.009	-0.015	7.939	1.636	1.636	0.000	0.000	0.000	0.000
412	A	439	TYR	0	0.010	0.015	9.760	1.210	1.210	0.000	0.000	0.000	0.000
413	A	440	LYS	1	0.835	0.916	11.564	15.600	15.600	0.000	0.000	0.000	0.000
414	A	441	ILE	0	0.017	0.026	11.425	0.550	0.550	0.000	0.000	0.000	0.000
415	A	442	SER	0	-0.032	-0.062	14.203	0.489	0.489	0.000	0.000	0.000	0.000
416	A	443	ASP	-1	-0.789	-0.916	16.837	-14.636	-14.636	0.000	0.000	0.000	0.000
417	A	444	LEU	0	0.049	0.030	18.797	-0.116	-0.116	0.000	0.000	0.000	0.000
418	A	445	GLU	-1	-0.793	-0.864	14.855	-15.812	-15.812	0.000	0.000	0.000	0.000
419	A	446	ALA	0	-0.018	0.004	14.036	-0.566	-0.566	0.000	0.000	0.000	0.000
420	A	447	ALA	0	0.015	-0.009	15.107	-0.280	-0.280	0.000	0.000	0.000	0.000
421	A	448	THR	0	-0.036	-0.018	16.746	0.370	0.370	0.000	0.000	0.000	0.000
422	A	449	SER	0	-0.090	-0.058	11.812	-0.541	-0.541	0.000	0.000	0.000	0.000
423	A	450	LEU	0	-0.071	-0.043	7.655	-1.191	-1.191	0.000	0.000	0.000	0.000
424	A	451	MET	0	-0.030	0.036	11.839	0.494	0.494	0.000	0.000	0.000	0.000
425	A	452	ILE	0	-0.031	-0.021	9.956	-0.998	-0.998	0.000	0.000	0.000	0.000
426	A	453	SER	0	0.018	0.028	13.625	0.919	0.919	0.000	0.000	0.000	0.000
427	A	454	SER	0	0.065	0.017	14.794	-1.023	-1.023	0.000	0.000	0.000	0.000
428	A	455	TYR	0	0.034	0.013	17.269	1.084	1.084	0.000	0.000	0.000	0.000
429	A	456	THR	0	-0.027	-0.028	20.041	-0.609	-0.609	0.000	0.000	0.000	0.000
430	A	457	ASP	-1	-0.714	-0.841	22.340	-12.171	-12.171	0.000	0.000	0.000	0.000
431	A	458	GLY	0	-0.041	-0.021	23.742	0.539	0.539	0.000	0.000	0.000	0.000
432	A	459	LYS	1	0.788	0.888	23.503	11.632	11.632	0.000	0.000	0.000	0.000
433	A	460	GLU	-1	-0.887	-0.936	20.803	-14.282	-14.282	0.000	0.000	0.000	0.000
434	A	461	VAL	0	-0.033	-0.009	16.362	0.217	0.217	0.000	0.000	0.000	0.000
435	A	462	VAL	0	0.005	0.009	17.386	-0.817	-0.817	0.000	0.000	0.000	0.000
436	A	463	THR	0	-0.002	-0.018	12.078	-0.080	-0.080	0.000	0.000	0.000	0.000
437	A	464	VAL	0	0.000	-0.001	15.438	-0.102	-0.102	0.000	0.000	0.000	0.000
438	A	465	ALA	0	-0.004	-0.009	11.519	-0.333	-0.333	0.000	0.000	0.000	0.000
439	A	466	ILE	0	0.019	0.008	13.618	0.735	0.735	0.000	0.000	0.000	0.000
440	A	467	ASN	0	-0.051	-0.010	10.015	0.335	0.335	0.000	0.000	0.000	0.000
441	A	468	TYR	0	0.026	-0.024	12.307	0.768	0.768	0.000	0.000	0.000	0.000
442	A	469	SER	0	0.002	0.005	11.337	0.928	0.928	0.000	0.000	0.000	0.000
443	A	470	LYS	1	0.948	0.952	13.690	13.198	13.198	0.000	0.000	0.000	0.000
444	A	471	GLU	-1	-0.801	-0.865	9.282	-18.832	-18.832	0.000	0.000	0.000	0.000
445	A	472	ASN	0	-0.038	-0.042	8.948	-0.555	-0.555	0.000	0.000	0.000	0.000
446	A	473	GLN	0	-0.007	-0.011	5.419	-1.709	-1.709	0.000	0.000	0.000	0.000
447	A	474	VAL	0	0.001	0.005	2.332	-2.631	-1.482	1.255	-0.579	-1.826	-0.001
448	A	475	ILE	0	-0.013	-0.015	2.557	-7.321	-4.472	2.925	-2.386	-3.388	-0.027
449	A	476	SER	0	-0.041	-0.031	2.051	-16.655	-16.136	5.091	-2.026	-3.584	-0.020
450	A	477	LEU	0	0.026	0.020	3.993	4.577	4.869	0.007	-0.092	-0.206	0.000
451	A	478	ASN	0	-0.004	-0.009	7.195	-2.154	-2.154	0.000	0.000	0.000	0.000
452	A	479	CYS	0	0.036	0.010	9.073	2.705	2.705	0.000	0.000	0.000	0.000
453	A	480	ASP	-1	-0.795	-0.877	12.662	-18.008	-18.008	0.000	0.000	0.000	0.000
454	A	481	HIS	0	0.040	0.023	12.934	-1.717	-1.717	0.000	0.000	0.000	0.000
455	A	482	ALA	0	-0.028	0.009	12.483	-0.200	-0.200	0.000	0.000	0.000	0.000
456	A	483	GLN	0	0.045	0.008	8.541	-4.800	-4.800	0.000	0.000	0.000	0.000
457	A	484	LYS	1	0.812	0.881	9.676	15.816	15.816	0.000	0.000	0.000	0.000
458	A	485	GLY	0	0.058	0.028	11.996	0.917	0.917	0.000	0.000	0.000	0.000
459	A	486	LYS	1	0.925	0.982	13.670	14.329	14.329	0.000	0.000	0.000	0.000
460	A	487	VAL	0	0.012	0.010	11.505	-0.205	-0.205	0.000	0.000	0.000	0.000
461	A	488	TYR	0	0.008	0.007	14.884	0.804	0.804	0.000	0.000	0.000	0.000
462	A	489	LEU	0	-0.032	-0.023	14.031	-0.582	-0.582	0.000	0.000	0.000	0.000
463	A	490	THR	0	-0.007	-0.005	17.220	1.022	1.022	0.000	0.000	0.000	0.000
464	A	491	THR	0	-0.005	-0.039	16.420	-0.711	-0.711	0.000	0.000	0.000	0.000
465	A	492	ILE	0	0.059	0.024	19.162	0.486	0.486	0.000	0.000	0.000	0.000
466	A	493	ASP	-1	-0.793	-0.849	19.739	-13.970	-13.970	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.814	0.903	17.228	15.819	15.819	0.000	0.000	0.000	0.000
468	A	495	ASN	0	0.085	0.035	21.808	-0.296	-0.296	0.000	0.000	0.000	0.000
469	A	496	LEU	0	0.027	0.021	19.993	0.250	0.250	0.000	0.000	0.000	0.000
470	A	497	ARG	1	0.862	0.941	20.324	12.505	12.505	0.000	0.000	0.000	0.000
471	A	498	TYR	0	0.019	0.003	18.246	-1.269	-1.269	0.000	0.000	0.000	0.000
472	A	499	MET	0	-0.023	-0.013	15.123	0.631	0.631	0.000	0.000	0.000	0.000
473	A	500	GLY	0	0.041	0.034	15.825	-0.722	-0.722	0.000	0.000	0.000	0.000
474	A	501	GLU	-1	-0.866	-0.934	15.144	-18.224	-18.224	0.000	0.000	0.000	0.000
475	A	502	GLN	0	-0.025	-0.016	9.930	-0.869	-0.869	0.000	0.000	0.000	0.000
476	A	503	PRO	0	0.001	0.000	7.131	0.182	0.182	0.000	0.000	0.000	0.000
477	A	504	LEU	0	0.036	0.022	6.818	-4.891	-4.891	0.000	0.000	0.000	0.000
478	A	505	LYS	1	0.898	0.950	3.498	33.725	34.462	0.004	-0.332	-0.409	-0.001
479	A	506	LYS	1	0.905	0.948	1.758	-8.404	-10.080	11.026	-5.286	-4.064	-0.070
480	A	507	LEU	0	0.036	0.051	3.830	9.117	9.342	0.002	-0.044	-0.183	0.000
481	A	508	GLN	0	0.025	-0.012	5.049	-5.565	-5.416	-0.001	-0.004	-0.143	0.000
482	A	509	LEU	0	0.018	0.025	7.309	2.547	2.547	0.000	0.000	0.000	0.000
483	A	510	PRO	0	0.037	0.022	9.291	0.059	0.059	0.000	0.000	0.000	0.000
484	A	511	ALA	0	0.020	0.041	11.891	0.045	0.045	0.000	0.000	0.000	0.000
485	A	512	ARG	1	0.780	0.881	13.229	14.373	14.373	0.000	0.000	0.000	0.000
486	A	513	SER	0	-0.051	-0.040	13.022	0.326	0.326	0.000	0.000	0.000	0.000
487	A	514	VAL	0	0.026	0.005	15.231	-0.335	-0.335	0.000	0.000	0.000	0.000
488	A	515	ALA	0	-0.016	-0.008	12.721	0.233	0.233	0.000	0.000	0.000	0.000
489	A	516	THR	0	-0.023	-0.014	14.840	-0.257	-0.257	0.000	0.000	0.000	0.000
490	A	517	ILE	0	-0.036	-0.022	10.988	-0.396	-0.396	0.000	0.000	0.000	0.000
491	A	518	VAL	0	0.015	0.023	14.271	0.070	0.070	0.000	0.000	0.000	0.000
492	A	519	VAL	0	0.012	0.003	13.085	-0.250	-0.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:LYS)