FMO DATABASE

FMODB ID: R8VM8

Calculation Name: 3C98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C98

Chain ID: A

ChEMBL ID:

UniProt ID: P32851

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	556
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12082817.741405
FMO2-HF: Nuclear repulsion	11858214.49435
FMO2-HF: Total energy	-224603.247056
FMO2-MP2: Total energy	-225252.451087

3D Structure Molmil

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-38.397	-39.413	22.764	-9.891	-11.856	0.017

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.027

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	6	LEU	0	0.006	-0.001	3.415	-2.277	-0.037	0.025	-1.137	-1.128	-0.001
4	A	7	LYS	1	0.814	0.911	5.898	0.575	0.575	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.005	0.012	2.294	0.088	-0.279	2.669	-0.794	-1.508	0.000
6	A	9	VAL	0	0.020	0.008	2.331	-2.132	-0.856	1.338	-0.590	-2.023	-0.004
7	A	10	VAL	0	0.012	0.007	3.813	0.337	0.494	0.007	-0.016	-0.148	0.000
8	A	11	GLY	0	0.036	0.012	6.747	0.206	0.206	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.952	-0.990	2.728	-9.209	-6.713	0.905	-1.541	-1.860	-0.017
10	A	13	LYS	1	0.899	0.965	6.066	1.242	1.242	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.028	0.010	7.853	0.276	0.276	0.000	0.000	0.000	0.000
12	A	15	MET	0	-0.005	-0.016	9.708	0.222	0.222	0.000	0.000	0.000	0.000
13	A	16	HIS	0	-0.102	-0.055	9.543	0.195	0.195	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.865	-0.934	11.246	-0.698	-0.698	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.056	-0.031	13.199	0.107	0.107	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.025	-0.014	14.517	0.062	0.062	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.854	0.906	12.057	0.776	0.776	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.924	0.987	15.880	0.486	0.486	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.003	0.005	17.650	0.051	0.051	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.806	0.916	17.921	0.471	0.471	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.805	0.868	21.330	0.240	0.240	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.948	0.960	24.803	0.212	0.212	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.011	0.008	26.697	0.013	0.013	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.845	-0.894	26.600	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	28	TRP	0	-0.015	0.001	23.252	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.781	0.891	23.039	0.279	0.279	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.029	0.023	24.919	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.024	-0.011	18.518	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.009	-0.006	22.829	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.027	0.013	19.942	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.745	-0.812	22.344	-0.247	-0.247	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.021	0.008	22.213	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.038	0.024	18.551	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.052	-0.006	17.819	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.046	-0.014	17.369	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.880	0.911	18.255	0.239	0.239	0.000	0.000	0.000	0.000
37	A	40	MET	0	-0.023	0.019	13.283	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.022	0.008	13.467	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.017	-0.019	13.866	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.048	-0.019	12.831	0.035	0.035	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.124	-0.063	9.010	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	45	CYS	0	-0.023	0.007	10.065	-0.145	-0.145	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.814	0.878	12.797	0.673	0.673	0.000	0.000	0.000	0.000
44	A	47	MET	0	0.018	-0.005	16.124	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.010	-0.006	17.368	0.014	0.014	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.802	-0.870	13.389	-0.692	-0.692	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.034	-0.003	15.776	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.049	-0.013	17.409	0.032	0.032	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.046	-0.022	17.499	0.046	0.046	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.839	-0.924	14.878	-0.576	-0.576	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.035	0.027	18.285	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.012	0.001	19.489	0.029	0.029	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.002	-0.022	22.198	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.023	-0.002	24.997	0.013	0.013	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.018	0.006	21.417	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.831	-0.909	24.342	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.765	-0.871	25.555	-0.219	-0.219	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.032	0.005	26.632	0.018	0.018	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.074	-0.039	27.343	0.027	0.027	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.885	0.943	29.010	0.199	0.199	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.929	0.957	32.740	0.112	0.112	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.816	0.891	29.550	0.180	0.180	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.925	-0.959	33.511	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.060	-0.037	34.070	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.046	0.042	31.435	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.018	0.006	33.344	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.012	-0.004	34.764	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.043	0.031	29.131	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.794	-0.865	27.389	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.016	0.010	26.074	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.008	-0.010	19.760	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.012	-0.045	22.569	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.004	0.017	15.775	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.016	-0.010	20.051	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.034	-0.011	21.406	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.020	0.010	22.076	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.008	-0.011	25.086	0.021	0.021	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.826	-0.934	27.938	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.865	0.945	30.412	0.153	0.153	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.014	-0.027	25.804	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.036	0.019	28.117	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	HIS	0	-0.026	-0.042	30.016	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.081	-0.035	30.643	0.009	0.009	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.046	0.020	27.521	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.004	-0.001	30.896	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.042	-0.041	34.265	0.010	0.010	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.773	-0.833	31.080	-0.171	-0.171	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.004	-0.019	31.052	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.902	0.978	36.543	0.116	0.116	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.849	-0.916	39.423	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.013	-0.010	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.021	-0.017	41.158	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.046	-0.016	40.443	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.009	0.012	36.720	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.856	0.950	32.849	0.136	0.136	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.008	-0.020	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.822	0.900	32.040	0.165	0.165	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.039	-0.035	29.820	0.008	0.008	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.022	0.025	27.531	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.031	0.002	22.909	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.003	-0.006	23.222	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.004	-0.015	17.459	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.036	0.018	19.662	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.015	-0.015	17.267	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.878	-0.946	17.274	-0.283	-0.283	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.029	0.011	19.891	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.081	-0.042	22.818	0.011	0.011	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.033	0.037	25.872	0.011	0.011	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.829	-0.930	29.124	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.021	-0.008	31.910	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.046	0.026	29.316	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.026	0.008	27.174	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.066	-0.054	31.138	0.006	0.006	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.905	-0.940	34.458	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.009	0.007	28.858	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.007	0.000	32.193	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.918	0.968	34.414	0.101	0.101	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.049	-0.016	34.798	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.856	0.891	36.964	0.098	0.098	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.041	0.023	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.027	0.031	33.080	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.900	0.954	33.859	0.106	0.106	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.042	-0.029	32.483	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.008	0.018	27.552	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.824	0.907	27.546	0.191	0.191	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.026	-0.014	21.326	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.011	0.010	24.049	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.034	-0.008	18.539	0.006	0.006	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.809	-0.902	19.183	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.024	-0.004	13.366	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.015	0.021	13.835	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.015	-0.013	10.015	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.034	0.019	13.970	0.010	0.010	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.009	0.007	9.834	0.052	0.052	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.001	0.003	13.677	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.029	0.019	8.927	0.073	0.073	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.050	-0.051	10.807	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.792	-0.865	10.840	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.053	-0.061	6.293	0.011	0.011	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.038	-0.032	7.288	0.045	0.045	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.005	0.001	10.035	0.083	0.083	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.030	-0.027	12.017	-0.130	-0.130	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.002	-0.004	13.770	0.072	0.072	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.014	-0.003	16.638	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.859	-0.923	19.153	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.048	-0.036	21.098	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.043	0.015	24.558	0.015	0.015	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.849	-0.903	26.487	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.002	-0.009	26.997	0.010	0.010	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.028	-0.003	29.005	0.009	0.009	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.007	-0.022	30.330	0.008	0.008	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.011	-0.022	31.631	0.007	0.007	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.010	-0.012	26.672	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.017	0.008	30.128	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.022	0.018	35.232	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.000	-0.011	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	HIS	0	-0.048	-0.018	41.012	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.810	0.887	35.403	0.073	0.073	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.013	0.018	37.194	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.026	-0.024	37.966	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.023	-0.013	36.683	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.847	0.923	32.405	0.033	0.033	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.008	0.000	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.061	0.024	31.156	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.014	0.001	27.802	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.011	-0.009	26.941	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.831	-0.888	26.159	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.924	0.944	23.206	0.160	0.160	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.062	-0.041	22.347	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.028	0.009	21.253	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.818	-0.884	21.171	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.009	-0.013	18.502	0.005	0.005	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.008	-0.001	16.803	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.045	0.032	16.516	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.017	-0.015	15.183	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.044	-0.015	10.553	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	180	CYS	0	-0.035	-0.017	11.723	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.061	0.027	12.752	0.021	0.021	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.042	-0.023	8.425	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.034	-0.009	6.707	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.837	0.897	9.008	0.344	0.344	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.809	-0.866	9.956	0.601	0.601	0.000	0.000	0.000	0.000
183	A	186	TYR	0	-0.022	-0.042	12.947	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.026	-0.001	15.369	0.028	0.028	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.034	0.016	17.532	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.002	0.002	20.854	0.013	0.013	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.784	0.879	22.403	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.016	0.008	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.789	0.853	26.777	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.017	-0.001	29.219	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.864	-0.888	32.450	0.024	0.024	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.048	-0.033	31.333	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.941	0.953	32.232	0.017	0.017	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.788	-0.872	31.609	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	198	ASN	0	0.000	-0.018	27.984	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.023	0.016	27.933	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.033	-0.010	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.011	0.009	23.862	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.005	-0.001	24.811	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.082	-0.053	25.414	0.008	0.008	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.032	0.012	27.011	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.018	-0.001	20.678	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.053	-0.039	22.852	0.002	0.002	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.830	-0.912	24.305	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.725	0.836	22.654	0.101	0.101	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.010	-0.014	17.840	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.828	-0.884	20.954	0.008	0.008	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.020	-0.001	23.646	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	TYR	0	0.020	-0.022	18.181	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.756	0.870	18.880	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.057	-0.019	20.670	0.012	0.012	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.913	-0.942	21.049	-0.123	-0.123	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.850	-0.901	15.586	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.047	0.022	18.749	0.019	0.019	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.075	-0.041	16.013	0.018	0.018	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.035	0.002	14.675	0.032	0.032	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.002	-0.010	13.992	0.016	0.016	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.881	-0.925	14.958	0.141	0.141	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.022	-0.002	14.361	0.055	0.055	0.000	0.000	0.000	0.000
220	A	223	PRO	0	-0.038	-0.031	15.712	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.862	-0.927	13.009	0.774	0.774	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.835	0.899	8.965	-0.393	-0.393	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.022	0.024	14.011	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.811	0.899	16.226	-0.533	-0.533	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.001	-0.008	13.064	0.037	0.037	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.010	0.003	15.896	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.010	0.007	16.944	0.011	0.011	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.002	0.011	18.922	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.016	-0.007	21.216	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.007	-0.007	23.482	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.722	-0.815	25.911	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.745	0.814	25.014	0.017	0.017	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.035	0.017	28.839	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.078	-0.039	24.930	0.006	0.006	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.713	-0.826	28.161	0.050	0.050	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.010	0.021	29.700	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	240	SER	0	0.002	-0.002	31.549	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.029	-0.051	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	PRO	0	-0.004	-0.001	27.436	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.007	-0.010	28.572	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.007	0.015	29.819	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	HIS	1	0.798	0.884	29.801	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.790	-0.881	25.582	0.056	0.056	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.022	0.001	26.988	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.019	0.010	21.496	0.008	0.008	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.014	-0.003	20.369	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.002	0.004	16.116	0.018	0.018	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.013	-0.020	20.870	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.024	0.015	23.287	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.026	-0.022	23.441	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	254	TYR	0	-0.064	-0.068	19.906	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.820	-0.888	25.681	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.055	-0.023	28.895	0.002	0.002	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.004	0.008	27.491	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.013	0.004	29.295	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.067	-0.036	23.492	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.879	-0.953	26.315	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.052	-0.020	21.307	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.778	-0.842	19.267	-0.254	-0.254	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.018	0.002	21.118	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	264	TYR	0	0.003	-0.023	23.643	0.015	0.015	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.825	0.894	25.676	0.109	0.109	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.019	-0.020	25.963	0.011	0.011	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.924	-0.967	31.142	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.000	-0.014	30.738	0.006	0.006	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.017	0.009	33.861	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.028	0.025	31.977	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.014	-0.011	30.523	0.005	0.005	0.000	0.000	0.000	0.000
269	A	272	GLY	0	-0.016	0.005	34.131	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.916	-0.962	37.062	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.019	-0.005	36.531	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	275	ARG	1	0.953	0.973	32.724	0.102	0.102	0.000	0.000	0.000	0.000
273	A	276	VAL	0	0.067	0.032	31.948	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.807	0.904	26.717	0.116	0.116	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.802	-0.897	26.920	-0.127	-0.127	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.061	-0.031	21.352	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.004	0.013	17.371	0.015	0.015	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.027	-0.003	18.525	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.747	-0.877	14.088	-0.458	-0.458	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.767	-0.875	9.137	-0.559	-0.559	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.826	-0.875	10.740	-0.647	-0.647	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.821	-0.899	13.118	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.841	-0.925	12.925	-0.207	-0.207	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.050	-0.019	13.989	0.050	0.050	0.000	0.000	0.000	0.000
285	A	288	TRP	0	0.000	-0.002	15.461	0.055	0.055	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.014	-0.006	9.772	0.030	0.030	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.054	-0.017	13.380	0.052	0.052	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.036	-0.034	15.086	0.032	0.032	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.803	0.901	10.201	0.189	0.189	0.000	0.000	0.000	0.000
290	A	293	HIS	0	0.044	0.009	14.280	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.817	0.923	18.507	-0.090	-0.090	0.000	0.000	0.000	0.000
292	A	295	HIS	0	0.060	0.019	21.001	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	296	ILE	0	0.036	0.009	24.692	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.019	-0.005	26.692	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.842	-0.903	23.579	0.106	0.106	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.003	0.016	22.563	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.070	0.024	24.598	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.041	-0.012	26.739	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.784	-0.873	20.738	0.105	0.105	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.028	0.011	22.348	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	THR	0	-0.048	-0.037	24.138	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.816	0.902	21.255	-0.112	-0.112	0.000	0.000	0.000	0.000
303	A	306	SER	0	0.019	0.023	21.238	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	307	LEU	0	0.026	0.015	23.541	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.933	0.956	25.905	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.925	-0.940	23.413	0.055	0.055	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.096	0.045	22.221	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.007	-0.025	24.917	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.088	-0.047	28.170	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	SER	0	0.030	0.018	24.287	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.799	0.900	23.576	0.060	0.060	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.872	0.935	28.612	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	MET	0	-0.016	0.018	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	324	MET	0	0.015	0.018	32.989	0.001	0.001	0.000	0.000	0.000	0.000
315	A	325	ARG	1	0.928	0.919	31.420	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.779	-0.870	31.340	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	327	LEU	0	-0.001	-0.002	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	328	SER	0	0.000	0.015	30.847	0.002	0.002	0.000	0.000	0.000	0.000
319	A	329	GLN	0	0.026	-0.016	31.952	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	330	MET	0	-0.048	-0.029	30.628	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	331	LEU	0	0.042	0.020	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	332	LYS	1	0.813	0.894	31.789	0.057	0.057	0.000	0.000	0.000	0.000
323	A	333	LYS	1	0.856	0.943	34.442	0.026	0.026	0.000	0.000	0.000	0.000
324	A	334	MET	0	-0.022	-0.010	30.837	0.002	0.002	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.074	0.046	30.069	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	336	GLN	0	0.020	0.002	28.174	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	337	TYR	0	0.026	0.006	25.283	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	338	GLN	0	-0.003	-0.002	25.552	0.004	0.004	0.000	0.000	0.000	0.000
329	A	339	LYS	1	0.960	0.987	17.621	0.278	0.278	0.000	0.000	0.000	0.000
330	A	340	GLU	-1	-0.743	-0.882	20.743	-0.116	-0.116	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.014	-0.013	22.226	0.007	0.007	0.000	0.000	0.000	0.000
332	A	342	SER	0	0.042	0.028	24.067	0.009	0.009	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.786	0.899	16.354	0.238	0.238	0.000	0.000	0.000	0.000
334	A	344	TYR	0	0.019	-0.019	21.612	0.004	0.004	0.000	0.000	0.000	0.000
335	A	345	SER	0	-0.047	-0.015	24.127	0.005	0.005	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.053	0.018	22.997	0.002	0.002	0.000	0.000	0.000	0.000
337	A	347	HIS	0	0.017	-0.014	19.174	0.022	0.022	0.000	0.000	0.000	0.000
338	A	348	LEU	0	-0.074	-0.032	24.112	0.012	0.012	0.000	0.000	0.000	0.000
339	A	349	HIS	0	0.015	0.023	27.495	0.002	0.002	0.000	0.000	0.000	0.000
340	A	350	LEU	0	0.049	0.039	23.083	0.005	0.005	0.000	0.000	0.000	0.000
341	A	351	ALA	0	-0.001	-0.001	26.170	0.006	0.006	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.879	-0.934	27.691	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	353	ASP	-1	-0.725	-0.848	29.990	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.024	0.003	27.349	0.001	0.001	0.000	0.000	0.000	0.000
345	A	355	MET	0	-0.015	-0.010	30.058	0.005	0.005	0.000	0.000	0.000	0.000
346	A	356	LYS	1	0.738	0.855	32.731	0.043	0.043	0.000	0.000	0.000	0.000
347	A	357	HIS	0	-0.036	-0.021	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	358	TYR	0	-0.064	-0.041	32.670	0.003	0.003	0.000	0.000	0.000	0.000
349	A	359	GLN	0	-0.014	-0.018	34.669	0.005	0.005	0.000	0.000	0.000	0.000
350	A	360	GLY	0	0.030	0.020	37.971	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	361	THR	0	-0.022	-0.018	39.959	0.004	0.004	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.050	0.024	33.512	0.003	0.003	0.000	0.000	0.000	0.000
353	A	363	ASP	-1	-0.821	-0.884	36.676	0.019	0.019	0.000	0.000	0.000	0.000
354	A	364	LYS	1	0.843	0.917	37.663	0.004	0.004	0.000	0.000	0.000	0.000
355	A	365	LEU	0	0.012	0.006	37.521	0.003	0.003	0.000	0.000	0.000	0.000
356	A	366	CYS	0	0.013	0.006	33.943	0.002	0.002	0.000	0.000	0.000	0.000
357	A	367	ARG	1	0.869	0.931	35.763	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	368	VAL	0	0.012	0.011	38.261	0.003	0.003	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.815	-0.897	34.190	0.007	0.007	0.000	0.000	0.000	0.000
360	A	370	GLN	0	0.026	0.019	31.547	0.009	0.009	0.000	0.000	0.000	0.000
361	A	371	ASP	-1	-0.821	-0.895	35.432	0.042	0.042	0.000	0.000	0.000	0.000
362	A	372	LEU	0	-0.079	-0.045	38.345	0.001	0.001	0.000	0.000	0.000	0.000
363	A	373	ALA	0	-0.014	-0.007	33.538	0.001	0.001	0.000	0.000	0.000	0.000
364	A	374	MET	0	0.019	0.025	32.573	0.003	0.003	0.000	0.000	0.000	0.000
365	A	375	GLY	0	-0.024	-0.004	36.191	0.002	0.002	0.000	0.000	0.000	0.000
366	A	376	THR	0	-0.058	-0.050	38.314	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.746	-0.876	39.059	0.046	0.046	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.057	-0.041	37.932	0.004	0.004	0.000	0.000	0.000	0.000
369	A	379	GLU	-1	-0.869	-0.936	38.067	0.055	0.055	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.003	0.016	39.411	0.004	0.004	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.894	-0.917	40.186	0.042	0.042	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.897	0.949	42.645	-0.046	-0.046	0.000	0.000	0.000	0.000
373	A	383	ILE	0	-0.009	0.005	41.482	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	384	LYS	1	0.758	0.850	44.990	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	385	ASP	-1	-0.881	-0.961	48.733	0.016	0.016	0.000	0.000	0.000	0.000
376	A	386	PRO	0	0.035	0.012	44.349	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	387	MET	0	-0.004	0.014	46.388	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	388	ARG	1	0.917	0.956	48.899	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	389	ALA	0	0.010	0.011	44.718	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	ILE	0	0.001	0.011	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	391	VAL	0	0.031	0.012	46.156	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	392	PRO	0	-0.013	-0.013	48.289	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	393	ILE	0	0.002	0.006	42.294	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.018	-0.010	44.588	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	395	LEU	0	0.015	0.009	47.337	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.834	-0.894	46.458	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	397	ALA	0	0.022	0.008	47.410	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.084	-0.044	45.548	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	399	VAL	0	-0.032	-0.008	41.527	0.000	0.000	0.000	0.000	0.000	0.000
390	A	400	SER	0	0.007	-0.024	39.068	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	401	THR	0	0.045	0.003	41.937	0.003	0.003	0.000	0.000	0.000	0.000
392	A	402	TYR	0	0.004	-0.027	35.579	0.004	0.004	0.000	0.000	0.000	0.000
393	A	403	ASP	-1	-0.809	-0.870	36.786	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	404	LYS	1	0.805	0.900	38.973	0.016	0.016	0.000	0.000	0.000	0.000
395	A	405	ILE	0	0.012	0.011	38.695	0.003	0.003	0.000	0.000	0.000	0.000
396	A	406	ARG	1	0.777	0.860	31.597	0.021	0.021	0.000	0.000	0.000	0.000
397	A	407	ILE	0	0.002	0.002	37.598	0.005	0.005	0.000	0.000	0.000	0.000
398	A	408	ILE	0	-0.018	-0.011	40.035	0.004	0.004	0.000	0.000	0.000	0.000
399	A	409	LEU	0	0.008	0.006	36.840	0.003	0.003	0.000	0.000	0.000	0.000
400	A	410	LEU	0	0.048	0.028	34.121	0.004	0.004	0.000	0.000	0.000	0.000
401	A	411	TYR	0	0.009	-0.002	38.184	0.006	0.006	0.000	0.000	0.000	0.000
402	A	412	ILE	0	0.003	0.006	41.458	0.003	0.003	0.000	0.000	0.000	0.000
403	A	413	PHE	0	0.042	0.009	35.147	0.002	0.002	0.000	0.000	0.000	0.000
404	A	414	LEU	0	-0.062	0.007	39.209	0.005	0.005	0.000	0.000	0.000	0.000
405	A	415	LYS	1	0.910	0.951	40.704	-0.018	-0.018	0.000	0.000	0.000	0.000
406	A	416	ASN	0	-0.022	-0.011	40.065	0.003	0.003	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.054	0.041	42.147	0.000	0.000	0.000	0.000	0.000	0.000
408	A	418	ILE	0	-0.085	-0.053	44.357	0.002	0.002	0.000	0.000	0.000	0.000
409	A	419	THR	0	0.017	0.001	47.728	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.805	-0.911	50.333	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	421	GLU	-1	-0.886	-0.919	51.837	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	422	ASN	0	-0.020	-0.016	50.624	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	423	LEU	0	0.045	0.020	46.166	0.000	0.000	0.000	0.000	0.000	0.000
414	A	424	ASN	0	-0.022	-0.026	49.353	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	425	LYS	1	0.842	0.921	52.141	0.000	0.000	0.000	0.000	0.000	0.000
416	A	426	LEU	0	-0.005	-0.005	46.043	0.000	0.000	0.000	0.000	0.000	0.000
417	A	427	ILE	0	0.044	0.019	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	428	GLN	0	-0.017	-0.009	49.448	0.000	0.000	0.000	0.000	0.000	0.000
419	A	429	HIS	0	-0.054	-0.030	50.921	0.000	0.000	0.000	0.000	0.000	0.000
420	A	430	ALA	0	-0.014	-0.003	46.715	0.000	0.000	0.000	0.000	0.000	0.000
421	A	431	GLN	0	-0.088	-0.050	48.580	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	432	ILE	0	-0.005	0.021	44.742	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	433	PRO	0	0.033	0.013	46.051	0.001	0.001	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.028	0.009	47.088	0.000	0.000	0.000	0.000	0.000	0.000
425	A	435	GLU	-1	-0.793	-0.882	43.134	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	436	ASP	-1	-0.793	-0.901	42.249	-0.038	-0.038	0.000	0.000	0.000	0.000
427	A	437	SER	0	-0.061	-0.048	42.708	0.002	0.002	0.000	0.000	0.000	0.000
428	A	438	GLU	-1	-0.762	-0.869	43.732	-0.023	-0.023	0.000	0.000	0.000	0.000
429	A	439	ILE	0	-0.035	-0.002	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	440	ILE	0	-0.047	-0.026	39.640	0.002	0.002	0.000	0.000	0.000	0.000
431	A	441	THR	0	0.008	-0.018	41.537	0.002	0.002	0.000	0.000	0.000	0.000
432	A	442	ASN	0	-0.002	-0.017	39.255	0.000	0.000	0.000	0.000	0.000	0.000
433	A	443	MET	0	0.027	0.016	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	444	ALA	0	-0.007	-0.009	37.559	0.002	0.002	0.000	0.000	0.000	0.000
435	A	445	HIS	0	-0.051	-0.019	37.516	0.004	0.004	0.000	0.000	0.000	0.000
436	A	446	LEU	0	-0.079	-0.032	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	447	GLY	0	0.002	0.005	34.587	0.004	0.004	0.000	0.000	0.000	0.000
438	A	448	VAL	0	-0.025	-0.001	35.238	0.006	0.006	0.000	0.000	0.000	0.000
439	A	449	PRO	0	-0.026	-0.018	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	450	ILE	0	0.014	0.010	39.308	0.002	0.002	0.000	0.000	0.000	0.000
441	A	451	VAL	0	0.027	0.008	42.982	0.002	0.002	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.050	-0.038	45.673	0.001	0.001	0.000	0.000	0.000	0.000
443	A	453	ASP	-1	-0.803	-0.895	48.514	0.004	0.004	0.000	0.000	0.000	0.000
444	A	454	SER	0	-0.051	-0.022	50.659	0.000	0.000	0.000	0.000	0.000	0.000
445	A	455	THR	0	0.045	0.002	50.601	0.000	0.000	0.000	0.000	0.000	0.000
446	A	456	LEU	0	-0.010	-0.005	50.128	0.002	0.002	0.000	0.000	0.000	0.000
447	A	457	ARG	1	0.948	0.977	46.137	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.825	0.936	45.444	-0.019	-0.019	0.000	0.000	0.000	0.000
449	A	459	ARG	1	0.841	0.892	37.817	-0.028	-0.028	0.000	0.000	0.000	0.000
450	A	460	SER	0	0.006	0.005	42.192	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	461	LYS	1	0.887	0.933	36.884	-0.039	-0.039	0.000	0.000	0.000	0.000
452	A	462	PRO	0	-0.020	-0.016	34.445	0.002	0.002	0.000	0.000	0.000	0.000
453	A	463	GLU	-1	-0.956	-0.965	35.620	0.080	0.080	0.000	0.000	0.000	0.000
454	A	464	ARG	1	0.704	0.814	28.137	-0.089	-0.089	0.000	0.000	0.000	0.000
455	A	465	LYS	1	0.790	0.880	25.232	-0.202	-0.202	0.000	0.000	0.000	0.000
456	A	466	GLU	-1	-0.876	-0.942	30.684	0.120	0.120	0.000	0.000	0.000	0.000
457	A	467	ARG	1	0.818	0.903	27.686	-0.117	-0.117	0.000	0.000	0.000	0.000
458	A	468	ILE	0	0.013	0.010	26.194	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	469	SER	0	-0.006	-0.015	28.936	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.859	-0.913	25.240	0.154	0.154	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.031	-0.009	27.983	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	472	THR	0	-0.002	-0.002	28.062	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	473	TYR	0	-0.023	-0.035	26.207	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	474	GLN	0	-0.003	-0.006	30.845	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	475	LEU	0	-0.002	-0.007	33.125	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	476	SER	0	-0.058	-0.041	28.122	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	477	ARG	1	0.854	0.921	29.044	-0.045	-0.045	0.000	0.000	0.000	0.000
468	A	478	TRP	0	-0.026	-0.018	28.031	0.008	0.008	0.000	0.000	0.000	0.000
469	A	479	THR	0	0.008	-0.005	25.149	0.012	0.012	0.000	0.000	0.000	0.000
470	A	480	PRO	0	-0.005	0.008	23.759	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	481	ILE	0	0.023	0.005	25.702	0.015	0.015	0.000	0.000	0.000	0.000
472	A	482	ILE	0	-0.001	-0.005	21.084	0.008	0.008	0.000	0.000	0.000	0.000
473	A	483	LYS	1	0.892	0.949	21.408	-0.177	-0.177	0.000	0.000	0.000	0.000
474	A	484	ASP	-1	-0.733	-0.829	23.039	0.136	0.136	0.000	0.000	0.000	0.000
475	A	485	ILE	0	0.017	0.008	23.444	0.012	0.012	0.000	0.000	0.000	0.000
476	A	486	MET	0	-0.042	-0.015	19.093	0.010	0.010	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.837	-0.911	20.516	0.259	0.259	0.000	0.000	0.000	0.000
478	A	488	ASP	-1	-0.814	-0.916	22.378	0.179	0.179	0.000	0.000	0.000	0.000
479	A	489	THR	0	-0.075	-0.048	20.355	-0.011	-0.011	0.000	0.000	0.000	0.000
480	A	490	ILE	0	-0.059	-0.022	17.034	0.012	0.012	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.885	-0.924	20.855	0.247	0.247	0.000	0.000	0.000	0.000
482	A	492	ASP	-1	-0.890	-0.926	23.847	0.149	0.149	0.000	0.000	0.000	0.000
483	A	493	LYS	1	0.864	0.920	25.659	-0.211	-0.211	0.000	0.000	0.000	0.000
484	A	494	LEU	0	-0.014	0.012	24.804	-0.016	-0.016	0.000	0.000	0.000	0.000
485	A	495	ASP	-1	-0.757	-0.855	27.893	0.082	0.082	0.000	0.000	0.000	0.000
486	A	496	THR	0	0.007	-0.015	28.777	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	497	LYS	1	0.788	0.903	30.925	-0.076	-0.076	0.000	0.000	0.000	0.000
488	A	498	HIS	0	-0.034	-0.034	31.858	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	499	TYR	0	0.026	0.009	27.059	-0.010	-0.010	0.000	0.000	0.000	0.000
490	A	500	PRO	0	0.008	0.020	28.217	0.014	0.014	0.000	0.000	0.000	0.000
491	A	501	TYR	0	0.021	-0.003	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	502	ILE	0	0.004	-0.001	25.669	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	503	SER	0	0.003	0.015	27.581	0.000	0.000	0.000	0.000	0.000	0.000
494	A	504	THR	0	-0.003	-0.014	28.404	0.002	0.002	0.000	0.000	0.000	0.000
495	A	505	ARG	1	0.869	0.941	27.109	-0.119	-0.119	0.000	0.000	0.000	0.000
496	A	532	ARG	1	0.883	0.901	1.877	-28.002	-34.820	17.820	-5.813	-5.189	0.039
497	A	533	SER	0	-0.077	-0.072	5.702	0.651	0.651	0.000	0.000	0.000	0.000
498	A	534	GLY	0	0.063	0.027	7.996	-0.055	-0.055	0.000	0.000	0.000	0.000
499	A	535	PRO	0	-0.053	-0.001	10.634	-0.057	-0.057	0.000	0.000	0.000	0.000
500	A	536	ARG	1	0.780	0.845	6.446	-1.183	-1.183	0.000	0.000	0.000	0.000
501	A	537	LEU	0	-0.003	0.012	12.529	-0.082	-0.082	0.000	0.000	0.000	0.000
502	A	538	ILE	0	0.018	0.008	12.592	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	539	ILE	0	0.012	-0.003	15.317	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	540	PHE	0	0.014	0.021	17.876	-0.035	-0.035	0.000	0.000	0.000	0.000
505	A	541	ILE	0	0.011	0.012	20.427	0.018	0.018	0.000	0.000	0.000	0.000
506	A	542	LEU	0	0.012	0.019	23.549	-0.021	-0.021	0.000	0.000	0.000	0.000
507	A	543	GLY	0	0.045	0.008	26.139	0.010	0.010	0.000	0.000	0.000	0.000
508	A	544	GLY	0	-0.001	0.002	24.020	0.002	0.002	0.000	0.000	0.000	0.000
509	A	545	VAL	0	0.019	0.011	19.308	0.015	0.015	0.000	0.000	0.000	0.000
510	A	546	SER	0	0.012	-0.006	22.729	-0.018	-0.018	0.000	0.000	0.000	0.000
511	A	547	LEU	0	0.044	0.005	19.673	0.014	0.014	0.000	0.000	0.000	0.000
512	A	548	ASN	0	-0.034	-0.009	19.828	0.003	0.003	0.000	0.000	0.000	0.000
513	A	549	GLU	-1	-0.714	-0.823	21.133	0.031	0.031	0.000	0.000	0.000	0.000
514	A	550	MET	0	-0.023	0.000	15.996	0.020	0.020	0.000	0.000	0.000	0.000
515	A	551	ARG	1	0.812	0.887	16.148	-0.052	-0.052	0.000	0.000	0.000	0.000
516	A	552	CYS	0	0.000	0.004	17.018	0.041	0.041	0.000	0.000	0.000	0.000
517	A	553	ALA	0	0.038	0.022	14.839	0.041	0.041	0.000	0.000	0.000	0.000
518	A	554	TYR	0	-0.025	-0.033	9.831	0.079	0.079	0.000	0.000	0.000	0.000
519	A	555	GLU	-1	-0.846	-0.925	13.766	0.252	0.252	0.000	0.000	0.000	0.000
520	A	556	VAL	0	0.017	0.007	16.788	0.046	0.046	0.000	0.000	0.000	0.000
521	A	557	THR	0	-0.032	-0.017	10.208	0.063	0.063	0.000	0.000	0.000	0.000
522	A	558	GLN	0	-0.054	-0.036	9.748	0.093	0.093	0.000	0.000	0.000	0.000
523	A	559	ALA	0	-0.012	0.006	13.827	0.021	0.021	0.000	0.000	0.000	0.000
524	A	560	ASN	0	0.006	0.007	15.681	0.056	0.056	0.000	0.000	0.000	0.000
525	A	561	GLY	0	0.025	0.009	13.369	-0.014	-0.014	0.000	0.000	0.000	0.000
526	A	562	LYS	1	0.867	0.930	12.608	-0.439	-0.439	0.000	0.000	0.000	0.000
527	A	563	TRP	0	-0.009	-0.002	12.297	0.103	0.103	0.000	0.000	0.000	0.000
528	A	564	GLU	-1	-0.784	-0.830	6.998	1.624	1.624	0.000	0.000	0.000	0.000
529	A	565	VAL	0	-0.026	-0.010	11.453	-0.116	-0.116	0.000	0.000	0.000	0.000
530	A	566	LEU	0	-0.024	0.006	8.604	-0.043	-0.043	0.000	0.000	0.000	0.000
531	A	567	ILE	0	0.011	0.007	12.727	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	568	GLY	0	0.087	0.026	15.135	-0.058	-0.058	0.000	0.000	0.000	0.000
533	A	569	SER	0	-0.070	-0.040	17.276	0.029	0.029	0.000	0.000	0.000	0.000
534	A	570	THR	0	0.036	-0.007	19.685	-0.027	-0.027	0.000	0.000	0.000	0.000
535	A	571	HIS	0	-0.006	0.014	21.496	-0.028	-0.028	0.000	0.000	0.000	0.000
536	A	572	ILE	0	0.070	0.044	17.736	0.016	0.016	0.000	0.000	0.000	0.000
537	A	573	LEU	0	-0.080	-0.038	21.891	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	574	THR	0	0.033	0.007	24.540	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	575	PRO	0	0.053	0.025	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	576	GLN	0	-0.041	-0.019	30.721	0.004	0.004	0.000	0.000	0.000	0.000
541	A	577	LYS	1	0.950	0.981	24.731	0.125	0.125	0.000	0.000	0.000	0.000
542	A	578	LEU	0	-0.001	0.017	29.903	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	579	LEU	0	0.004	0.009	31.295	0.002	0.002	0.000	0.000	0.000	0.000
544	A	580	ASP	-1	-0.767	-0.865	32.891	-0.064	-0.064	0.000	0.000	0.000	0.000
545	A	581	THR	0	-0.122	-0.079	30.271	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	582	LEU	0	0.029	0.003	33.579	0.001	0.001	0.000	0.000	0.000	0.000
547	A	583	LYS	1	0.799	0.906	35.995	0.045	0.045	0.000	0.000	0.000	0.000
548	A	584	LYS	1	0.920	0.960	33.213	0.078	0.078	0.000	0.000	0.000	0.000
549	A	585	LEU	0	0.001	0.034	34.573	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	586	ASN	0	-0.017	-0.004	38.446	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	587	LYS	1	0.834	0.917	41.014	0.046	0.046	0.000	0.000	0.000	0.000
552	A	588	THR	0	0.019	-0.014	42.634	0.000	0.000	0.000	0.000	0.000	0.000
553	A	589	ASP	-1	-0.798	-0.866	38.368	-0.069	-0.069	0.000	0.000	0.000	0.000
554	A	590	GLU	-1	-0.959	-0.983	40.517	-0.058	-0.058	0.000	0.000	0.000	0.000
555	A	591	GLU	-1	-0.977	-0.974	42.664	-0.062	-0.062	0.000	0.000	0.000	0.000
556	A	592	ILE	0	-0.062	-0.025	38.265	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)