FMO DATABASE

FMODB ID: 4L36N

Calculation Name: 3CB4-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CB4

Chain ID: D

ChEMBL ID:

UniProt ID: P60785

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	529
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10183593.449069
FMO2-HF: Nuclear repulsion	9977137.791609
FMO2-HF: Total energy	-206455.65746
FMO2-MP2: Total energy	-207054.616952

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-22.479	-12.75	18.756	-8.455	-20.033	-0.054

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.013

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	D	3	ASN	0	-0.045	-0.021	3.050	-2.079	0.680	-0.004	-1.252	-1.503	0.001
4	D	4	ILE	0	-0.032	-0.003	2.228	-1.385	-0.167	2.614	-1.585	-2.247	-0.003
5	D	5	ARG	1	0.847	0.919	4.707	1.496	1.545	-0.001	-0.007	-0.041	0.000
6	D	6	ASN	0	-0.005	-0.008	5.766	0.538	0.538	0.000	0.000	0.000	0.000
7	D	7	PHE	0	0.015	0.015	9.486	0.079	0.079	0.000	0.000	0.000	0.000
8	D	8	SER	0	0.073	0.029	13.174	0.007	0.007	0.000	0.000	0.000	0.000
9	D	9	ILE	0	-0.029	-0.012	16.644	0.027	0.027	0.000	0.000	0.000	0.000
10	D	10	ILE	0	0.034	0.028	19.944	0.024	0.024	0.000	0.000	0.000	0.000
11	D	11	ALA	0	0.002	-0.008	23.181	0.019	0.019	0.000	0.000	0.000	0.000
12	D	12	HIS	0	0.007	0.004	26.260	-0.008	-0.008	0.000	0.000	0.000	0.000
13	D	13	ILE	0	-0.031	-0.001	29.800	0.002	0.002	0.000	0.000	0.000	0.000
14	D	14	ASP	-1	-0.767	-0.898	29.054	-0.250	-0.250	0.000	0.000	0.000	0.000
15	D	15	HIS	0	0.024	0.005	30.869	0.010	0.010	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.011	-0.004	34.451	0.003	0.003	0.000	0.000	0.000	0.000
17	D	17	LYS	1	0.803	0.893	30.878	0.213	0.213	0.000	0.000	0.000	0.000
18	D	18	SER	0	-0.026	-0.026	27.931	0.006	0.006	0.000	0.000	0.000	0.000
19	D	19	THR	0	0.074	0.035	25.351	-0.009	-0.009	0.000	0.000	0.000	0.000
20	D	20	LEU	0	0.002	-0.013	21.838	0.005	0.005	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.056	0.029	20.764	-0.034	-0.034	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.835	-0.905	21.193	-0.348	-0.348	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.802	0.886	23.560	0.297	0.297	0.000	0.000	0.000	0.000
24	D	24	ILE	0	0.029	0.018	17.213	0.016	0.016	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.027	0.007	19.149	0.004	0.004	0.000	0.000	0.000	0.000
26	D	26	GLN	0	-0.102	-0.044	20.261	0.015	0.015	0.000	0.000	0.000	0.000
27	D	27	ILE	0	-0.045	-0.002	19.634	0.028	0.028	0.000	0.000	0.000	0.000
28	D	28	CYS	0	-0.030	-0.004	16.304	-0.019	-0.019	0.000	0.000	0.000	0.000
29	D	29	GLY	0	-0.008	0.002	17.161	0.034	0.034	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.047	-0.010	18.702	0.041	0.041	0.000	0.000	0.000	0.000
31	D	57	GLN	0	-0.014	-0.020	19.664	-0.037	-0.037	0.000	0.000	0.000	0.000
32	D	58	SER	0	0.002	-0.002	15.598	-0.053	-0.053	0.000	0.000	0.000	0.000
33	D	59	VAL	0	-0.060	-0.028	15.661	0.079	0.079	0.000	0.000	0.000	0.000
34	D	60	THR	0	-0.011	-0.005	10.510	-0.073	-0.073	0.000	0.000	0.000	0.000
35	D	61	LEU	0	-0.077	-0.040	12.137	0.162	0.162	0.000	0.000	0.000	0.000
36	D	62	ASP	-1	-0.916	-0.949	10.493	-0.757	-0.757	0.000	0.000	0.000	0.000
37	D	63	TYR	0	-0.012	-0.044	11.677	0.082	0.082	0.000	0.000	0.000	0.000
38	D	64	LYS	1	0.805	0.906	12.366	0.008	0.008	0.000	0.000	0.000	0.000
39	D	65	ALA	0	0.067	0.037	13.661	-0.007	-0.007	0.000	0.000	0.000	0.000
40	D	66	SER	0	-0.068	-0.067	15.278	0.077	0.077	0.000	0.000	0.000	0.000
41	D	67	ASP	-1	-0.826	-0.891	12.982	-0.044	-0.044	0.000	0.000	0.000	0.000
42	D	68	GLY	0	-0.033	-0.011	15.843	0.072	0.072	0.000	0.000	0.000	0.000
43	D	69	GLU	-1	-0.947	-0.962	9.182	0.700	0.700	0.000	0.000	0.000	0.000
44	D	70	THR	0	-0.068	-0.046	9.843	-0.061	-0.061	0.000	0.000	0.000	0.000
45	D	71	TYR	0	-0.042	-0.033	7.645	0.007	0.007	0.000	0.000	0.000	0.000
46	D	72	GLN	0	-0.011	-0.007	6.229	-0.351	-0.351	0.000	0.000	0.000	0.000
47	D	73	LEU	0	-0.004	-0.013	7.488	-0.477	-0.477	0.000	0.000	0.000	0.000
48	D	74	ASN	0	-0.048	-0.029	7.051	0.580	0.580	0.000	0.000	0.000	0.000
49	D	75	PHE	0	0.014	0.009	10.645	-0.095	-0.095	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.027	-0.027	12.276	0.063	0.063	0.000	0.000	0.000	0.000
51	D	77	ASP	-1	-0.912	-0.957	16.447	-0.461	-0.461	0.000	0.000	0.000	0.000
52	D	78	THR	0	-0.040	-0.032	19.682	-0.050	-0.050	0.000	0.000	0.000	0.000
53	D	79	PRO	0	0.007	0.021	21.701	0.031	0.031	0.000	0.000	0.000	0.000
54	D	80	GLY	0	0.069	0.030	24.856	-0.013	-0.013	0.000	0.000	0.000	0.000
55	D	81	HIS	0	-0.014	-0.034	27.027	0.022	0.022	0.000	0.000	0.000	0.000
56	D	82	VAL	0	0.015	0.019	27.621	-0.020	-0.020	0.000	0.000	0.000	0.000
57	D	83	ASP	-1	-0.793	-0.898	29.108	-0.219	-0.219	0.000	0.000	0.000	0.000
58	D	84	PHE	0	-0.032	-0.021	25.496	0.005	0.005	0.000	0.000	0.000	0.000
59	D	85	SER	0	-0.014	0.003	24.580	-0.044	-0.044	0.000	0.000	0.000	0.000
60	D	86	TYR	0	-0.046	-0.046	21.200	-0.035	-0.035	0.000	0.000	0.000	0.000
61	D	87	GLU	-1	-0.838	-0.927	21.116	-0.405	-0.405	0.000	0.000	0.000	0.000
62	D	88	VAL	0	0.051	0.040	19.888	-0.060	-0.060	0.000	0.000	0.000	0.000
63	D	89	SER	0	-0.024	-0.026	18.939	-0.067	-0.067	0.000	0.000	0.000	0.000
64	D	90	ARG	1	0.844	0.922	15.864	0.553	0.553	0.000	0.000	0.000	0.000
65	D	91	SER	0	0.052	0.009	15.049	-0.110	-0.110	0.000	0.000	0.000	0.000
66	D	92	LEU	0	0.002	0.014	14.581	-0.117	-0.117	0.000	0.000	0.000	0.000
67	D	93	ALA	0	-0.012	0.006	13.318	-0.105	-0.105	0.000	0.000	0.000	0.000
68	D	94	ALA	0	-0.046	-0.038	10.319	-0.223	-0.223	0.000	0.000	0.000	0.000
69	D	95	CYS	0	-0.084	-0.026	9.217	-0.420	-0.420	0.000	0.000	0.000	0.000
70	D	96	GLU	-1	-0.683	-0.840	7.085	-3.265	-3.265	0.000	0.000	0.000	0.000
71	D	97	GLY	0	0.062	0.016	10.361	0.177	0.177	0.000	0.000	0.000	0.000
72	D	98	ALA	0	-0.030	-0.018	13.753	-0.051	-0.051	0.000	0.000	0.000	0.000
73	D	99	LEU	0	-0.027	0.000	16.789	0.052	0.052	0.000	0.000	0.000	0.000
74	D	100	LEU	0	0.038	0.022	19.477	0.013	0.013	0.000	0.000	0.000	0.000
75	D	101	VAL	0	-0.047	-0.030	22.525	0.028	0.028	0.000	0.000	0.000	0.000
76	D	102	VAL	0	0.024	0.008	25.024	0.012	0.012	0.000	0.000	0.000	0.000
77	D	103	ASP	-1	-0.915	-0.949	28.696	-0.205	-0.205	0.000	0.000	0.000	0.000
78	D	104	ALA	0	0.062	0.008	31.608	0.006	0.006	0.000	0.000	0.000	0.000
79	D	105	GLY	0	0.010	0.023	33.369	0.012	0.012	0.000	0.000	0.000	0.000
80	D	106	GLN	0	-0.085	-0.037	34.574	0.015	0.015	0.000	0.000	0.000	0.000
81	D	107	GLY	0	0.067	0.048	33.757	0.011	0.011	0.000	0.000	0.000	0.000
82	D	108	VAL	0	-0.034	-0.014	29.575	-0.012	-0.012	0.000	0.000	0.000	0.000
83	D	109	GLU	-1	-0.873	-0.937	31.934	-0.204	-0.204	0.000	0.000	0.000	0.000
84	D	110	ALA	0	0.009	-0.007	31.411	-0.018	-0.018	0.000	0.000	0.000	0.000
85	D	111	GLN	0	-0.003	-0.006	30.184	-0.005	-0.005	0.000	0.000	0.000	0.000
86	D	112	THR	0	-0.083	-0.051	27.116	-0.021	-0.021	0.000	0.000	0.000	0.000
87	D	113	LEU	0	-0.001	0.002	26.509	-0.020	-0.020	0.000	0.000	0.000	0.000
88	D	114	ALA	0	0.050	0.045	26.694	-0.018	-0.018	0.000	0.000	0.000	0.000
89	D	115	ASN	0	-0.013	-0.018	23.001	-0.024	-0.024	0.000	0.000	0.000	0.000
90	D	116	CYS	0	0.021	0.014	22.154	-0.045	-0.045	0.000	0.000	0.000	0.000
91	D	117	TYR	0	-0.037	-0.024	22.746	-0.012	-0.012	0.000	0.000	0.000	0.000
92	D	118	THR	0	0.016	-0.007	21.795	-0.025	-0.025	0.000	0.000	0.000	0.000
93	D	119	ALA	0	-0.069	-0.034	18.730	-0.035	-0.035	0.000	0.000	0.000	0.000
94	D	120	MET	0	-0.008	0.008	18.031	-0.042	-0.042	0.000	0.000	0.000	0.000
95	D	121	GLU	-1	-0.994	-0.999	19.747	-0.344	-0.344	0.000	0.000	0.000	0.000
96	D	122	MET	0	-0.139	-0.050	15.209	0.020	0.020	0.000	0.000	0.000	0.000
97	D	123	ASP	-1	-0.882	-0.949	14.362	-0.561	-0.561	0.000	0.000	0.000	0.000
98	D	124	LEU	0	-0.095	-0.025	12.828	-0.162	-0.162	0.000	0.000	0.000	0.000
99	D	125	GLU	-1	-0.920	-0.967	14.078	-0.495	-0.495	0.000	0.000	0.000	0.000
100	D	126	VAL	0	-0.017	-0.002	15.943	-0.049	-0.049	0.000	0.000	0.000	0.000
101	D	127	VAL	0	0.015	-0.005	16.816	0.053	0.053	0.000	0.000	0.000	0.000
102	D	128	PRO	0	0.003	0.016	19.900	0.000	0.000	0.000	0.000	0.000	0.000
103	D	129	VAL	0	-0.037	-0.029	21.449	0.013	0.013	0.000	0.000	0.000	0.000
104	D	130	LEU	0	0.033	0.029	24.489	0.010	0.010	0.000	0.000	0.000	0.000
105	D	131	ASN	0	0.023	-0.022	27.118	0.007	0.007	0.000	0.000	0.000	0.000
106	D	132	LYN	0	-0.059	-0.019	28.816	0.009	0.009	0.000	0.000	0.000	0.000
107	D	133	ILE	0	0.060	0.021	30.876	0.013	0.013	0.000	0.000	0.000	0.000
108	D	134	ASP	-1	-0.861	-0.904	33.498	-0.154	-0.154	0.000	0.000	0.000	0.000
109	D	135	LEU	0	-0.074	-0.035	35.355	0.014	0.014	0.000	0.000	0.000	0.000
110	D	136	PRO	0	-0.012	-0.020	37.850	0.001	0.001	0.000	0.000	0.000	0.000
111	D	137	ALA	0	-0.032	-0.016	40.052	0.005	0.005	0.000	0.000	0.000	0.000
112	D	138	ALA	0	-0.018	0.011	35.659	-0.005	-0.005	0.000	0.000	0.000	0.000
113	D	139	ASP	-1	-0.874	-0.951	36.429	-0.135	-0.135	0.000	0.000	0.000	0.000
114	D	140	PRO	0	0.004	-0.012	32.948	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	141	GLU	-1	-0.803	-0.889	33.664	-0.166	-0.166	0.000	0.000	0.000	0.000
116	D	142	ARG	1	0.804	0.910	35.870	0.164	0.164	0.000	0.000	0.000	0.000
117	D	143	VAL	0	0.009	-0.001	31.468	-0.005	-0.005	0.000	0.000	0.000	0.000
118	D	144	ALA	0	-0.011	-0.008	30.986	-0.014	-0.014	0.000	0.000	0.000	0.000
119	D	145	GLU	-1	-0.925	-0.959	31.714	-0.149	-0.149	0.000	0.000	0.000	0.000
120	D	146	GLU	-1	-0.841	-0.924	33.849	-0.195	-0.195	0.000	0.000	0.000	0.000
121	D	147	ILE	0	-0.060	-0.035	27.218	-0.008	-0.008	0.000	0.000	0.000	0.000
122	D	148	GLU	-1	-0.860	-0.930	29.372	-0.216	-0.216	0.000	0.000	0.000	0.000
123	D	149	ASP	-1	-0.891	-0.928	30.763	-0.164	-0.164	0.000	0.000	0.000	0.000
124	D	150	ILE	0	-0.101	-0.062	31.556	0.005	0.005	0.000	0.000	0.000	0.000
125	D	151	VAL	0	-0.021	-0.017	25.678	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	152	GLY	0	-0.004	0.022	27.524	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	153	ILE	0	-0.046	-0.034	22.721	-0.013	-0.013	0.000	0.000	0.000	0.000
128	D	154	ASP	-1	-0.905	-0.957	24.471	-0.218	-0.218	0.000	0.000	0.000	0.000
129	D	155	ALA	0	0.029	0.002	25.177	-0.026	-0.026	0.000	0.000	0.000	0.000
130	D	156	THR	0	-0.053	-0.021	27.592	0.008	0.008	0.000	0.000	0.000	0.000
131	D	157	ASP	-1	-0.893	-0.944	24.236	-0.224	-0.224	0.000	0.000	0.000	0.000
132	D	158	ALA	0	-0.002	0.019	24.852	-0.017	-0.017	0.000	0.000	0.000	0.000
133	D	159	VAL	0	-0.015	0.001	21.939	0.026	0.026	0.000	0.000	0.000	0.000
134	D	160	ARG	1	0.846	0.900	25.130	0.173	0.173	0.000	0.000	0.000	0.000
135	D	161	CYS	0	-0.049	-0.014	25.743	0.001	0.001	0.000	0.000	0.000	0.000
136	D	162	SER	0	-0.016	-0.025	27.871	0.002	0.002	0.000	0.000	0.000	0.000
137	D	163	ALA	0	0.034	0.013	28.925	-0.010	-0.010	0.000	0.000	0.000	0.000
138	D	164	LYS	1	0.873	0.943	30.363	0.149	0.149	0.000	0.000	0.000	0.000
139	D	165	THR	0	-0.022	-0.025	31.649	0.001	0.001	0.000	0.000	0.000	0.000
140	D	166	GLY	0	0.038	0.031	27.439	0.001	0.001	0.000	0.000	0.000	0.000
141	D	167	VAL	0	-0.010	-0.013	26.164	-0.013	-0.013	0.000	0.000	0.000	0.000
142	D	168	GLY	0	0.069	0.029	25.438	-0.006	-0.006	0.000	0.000	0.000	0.000
143	D	169	VAL	0	-0.009	-0.014	21.530	-0.022	-0.022	0.000	0.000	0.000	0.000
144	D	170	GLN	0	-0.003	-0.008	19.586	-0.025	-0.025	0.000	0.000	0.000	0.000
145	D	171	ASP	-1	-0.874	-0.945	19.820	-0.253	-0.253	0.000	0.000	0.000	0.000
146	D	172	VAL	0	-0.026	-0.010	19.057	-0.014	-0.014	0.000	0.000	0.000	0.000
147	D	173	LEU	0	0.009	-0.004	15.448	-0.054	-0.054	0.000	0.000	0.000	0.000
148	D	174	GLU	-1	-0.792	-0.839	15.438	-0.323	-0.323	0.000	0.000	0.000	0.000
149	D	175	ARG	1	0.787	0.898	16.350	0.299	0.299	0.000	0.000	0.000	0.000
150	D	176	LEU	0	0.012	0.008	12.345	-0.034	-0.034	0.000	0.000	0.000	0.000
151	D	177	VAL	0	-0.022	-0.007	10.839	-0.116	-0.116	0.000	0.000	0.000	0.000
152	D	178	ARG	1	0.763	0.863	11.839	0.257	0.257	0.000	0.000	0.000	0.000
153	D	179	ASP	-1	-0.780	-0.862	14.245	-0.387	-0.387	0.000	0.000	0.000	0.000
154	D	180	ILE	0	-0.006	0.020	10.427	-0.018	-0.018	0.000	0.000	0.000	0.000
155	D	181	PRO	0	0.022	0.016	8.662	-0.066	-0.066	0.000	0.000	0.000	0.000
156	D	182	PRO	0	-0.061	-0.029	3.874	-0.404	-0.191	0.000	-0.044	-0.169	0.000
157	D	183	PRO	0	-0.040	-0.008	2.486	-1.528	0.082	0.934	-0.579	-1.966	-0.001
158	D	184	GLU	-1	-0.938	-0.969	2.594	-6.546	-3.606	1.485	-2.069	-2.357	-0.029
159	D	185	GLY	0	-0.001	-0.019	2.465	-2.447	-2.260	2.093	-0.517	-1.763	-0.004
160	D	186	ASP	-1	-0.891	-0.955	2.942	5.626	5.951	0.346	0.503	-1.174	-0.011
161	D	187	PRO	0	-0.040	-0.031	3.047	-2.045	-1.401	1.411	-0.502	-1.554	0.008
162	D	188	GLU	-1	-0.950	-0.979	5.560	0.787	0.797	-0.001	-0.023	0.014	0.000
163	D	189	GLY	0	-0.028	0.007	8.359	-0.367	-0.367	0.000	0.000	0.000	0.000
164	D	190	PRO	0	-0.055	-0.033	9.913	-0.039	-0.039	0.000	0.000	0.000	0.000
165	D	191	LEU	0	-0.034	-0.015	9.442	-0.062	-0.062	0.000	0.000	0.000	0.000
166	D	192	GLN	0	-0.014	0.000	8.748	-0.085	-0.085	0.000	0.000	0.000	0.000
167	D	193	ALA	0	-0.002	-0.001	8.677	-0.227	-0.227	0.000	0.000	0.000	0.000
168	D	194	LEU	0	0.032	0.027	10.512	0.131	0.131	0.000	0.000	0.000	0.000
169	D	195	ILE	0	-0.025	0.001	12.505	-0.063	-0.063	0.000	0.000	0.000	0.000
170	D	196	ILE	0	-0.021	-0.006	12.022	0.007	0.007	0.000	0.000	0.000	0.000
171	D	197	ASP	-1	-0.778	-0.899	15.957	-0.392	-0.392	0.000	0.000	0.000	0.000
172	D	198	SER	0	-0.063	-0.039	18.893	-0.026	-0.026	0.000	0.000	0.000	0.000
173	D	199	TRP	0	0.011	0.031	19.120	0.008	0.008	0.000	0.000	0.000	0.000
174	D	200	PHE	0	-0.006	-0.015	24.760	0.009	0.009	0.000	0.000	0.000	0.000
175	D	201	ASP	-1	-0.830	-0.904	26.099	-0.222	-0.222	0.000	0.000	0.000	0.000
176	D	202	ASN	0	-0.026	-0.032	28.108	0.014	0.014	0.000	0.000	0.000	0.000
177	D	203	TYR	0	-0.106	-0.047	29.032	0.017	0.017	0.000	0.000	0.000	0.000
178	D	204	LEU	0	-0.072	-0.049	24.763	0.013	0.013	0.000	0.000	0.000	0.000
179	D	205	GLY	0	0.010	0.022	26.655	0.005	0.005	0.000	0.000	0.000	0.000
180	D	206	VAL	0	-0.013	-0.004	23.277	-0.016	-0.016	0.000	0.000	0.000	0.000
181	D	207	VAL	0	-0.051	-0.016	20.128	0.005	0.005	0.000	0.000	0.000	0.000
182	D	208	SER	0	-0.011	-0.011	17.683	-0.020	-0.020	0.000	0.000	0.000	0.000
183	D	209	LEU	0	0.017	0.006	14.573	-0.015	-0.015	0.000	0.000	0.000	0.000
184	D	210	ILE	0	-0.024	-0.029	10.827	0.025	0.025	0.000	0.000	0.000	0.000
185	D	211	ARG	1	0.855	0.924	4.096	3.613	3.723	-0.001	-0.015	-0.094	0.000
186	D	212	ILE	0	-0.065	-0.025	5.749	0.206	0.206	0.000	0.000	0.000	0.000
187	D	213	LYS	1	0.830	0.928	4.696	0.993	1.095	-0.001	-0.004	-0.097	0.000
188	D	214	ASN	0	0.048	0.026	4.093	-1.004	-0.822	0.000	-0.039	-0.144	0.000
189	D	215	GLY	0	0.054	0.050	5.922	-0.143	-0.143	0.000	0.000	0.000	0.000
190	D	216	THR	0	-0.026	-0.037	6.839	0.096	0.096	0.000	0.000	0.000	0.000
191	D	217	LEU	0	-0.026	0.005	9.266	-0.023	-0.023	0.000	0.000	0.000	0.000
192	D	218	ARG	1	0.911	0.937	10.442	-0.706	-0.706	0.000	0.000	0.000	0.000
193	D	219	LYS	1	0.925	0.967	14.456	0.095	0.095	0.000	0.000	0.000	0.000
194	D	220	GLY	0	-0.006	-0.004	17.793	-0.011	-0.011	0.000	0.000	0.000	0.000
195	D	221	ASP	-1	-0.782	-0.853	15.433	0.144	0.144	0.000	0.000	0.000	0.000
196	D	222	LYS	1	0.937	0.965	18.830	-0.034	-0.034	0.000	0.000	0.000	0.000
197	D	223	VAL	0	0.030	0.019	16.063	0.025	0.025	0.000	0.000	0.000	0.000
198	D	224	LYS	1	0.903	0.944	17.893	0.089	0.089	0.000	0.000	0.000	0.000
199	D	225	VAL	0	0.048	0.040	18.117	-0.029	-0.029	0.000	0.000	0.000	0.000
200	D	226	MET	0	-0.071	-0.025	16.177	0.017	0.017	0.000	0.000	0.000	0.000
201	D	227	SER	0	0.007	0.020	19.798	0.024	0.024	0.000	0.000	0.000	0.000
202	D	228	THR	0	-0.037	-0.015	22.721	0.027	0.027	0.000	0.000	0.000	0.000
203	D	229	GLY	0	0.001	-0.001	23.279	0.019	0.019	0.000	0.000	0.000	0.000
204	D	230	GLN	0	-0.025	-0.014	24.221	0.016	0.016	0.000	0.000	0.000	0.000
205	D	231	THR	0	-0.043	-0.025	22.326	-0.007	-0.007	0.000	0.000	0.000	0.000
206	D	232	TYR	0	-0.006	-0.019	21.890	-0.001	-0.001	0.000	0.000	0.000	0.000
207	D	233	ASN	0	-0.015	-0.014	21.550	0.015	0.015	0.000	0.000	0.000	0.000
208	D	234	ALA	0	0.027	0.016	17.797	-0.022	-0.022	0.000	0.000	0.000	0.000
209	D	235	ASP	-1	-0.904	-0.945	19.805	-0.096	-0.096	0.000	0.000	0.000	0.000
210	D	236	ARG	1	0.808	0.868	20.340	0.206	0.206	0.000	0.000	0.000	0.000
211	D	237	LEU	0	0.049	0.040	13.862	-0.016	-0.016	0.000	0.000	0.000	0.000
212	D	238	GLY	0	0.013	0.004	14.852	0.060	0.060	0.000	0.000	0.000	0.000
213	D	239	ILE	0	0.048	0.042	11.547	-0.041	-0.041	0.000	0.000	0.000	0.000
214	D	240	PHE	0	0.052	0.019	14.856	0.110	0.110	0.000	0.000	0.000	0.000
215	D	241	THR	0	-0.035	0.013	15.818	-0.052	-0.052	0.000	0.000	0.000	0.000
216	D	242	PRO	0	0.109	0.034	17.670	0.012	0.012	0.000	0.000	0.000	0.000
217	D	243	LYS	1	0.910	0.947	19.847	0.272	0.272	0.000	0.000	0.000	0.000
218	D	244	GLN	0	0.046	0.032	19.714	-0.026	-0.026	0.000	0.000	0.000	0.000
219	D	245	VAL	0	-0.042	-0.018	16.853	0.054	0.054	0.000	0.000	0.000	0.000
220	D	246	ASP	-1	-0.780	-0.871	17.823	-0.231	-0.231	0.000	0.000	0.000	0.000
221	D	247	ARG	1	0.896	0.945	12.875	0.430	0.430	0.000	0.000	0.000	0.000
222	D	248	THR	0	-0.008	-0.019	13.552	0.024	0.024	0.000	0.000	0.000	0.000
223	D	249	GLU	-1	-0.912	-0.947	9.829	0.403	0.403	0.000	0.000	0.000	0.000
224	D	250	LEU	0	-0.012	0.010	9.693	-0.058	-0.058	0.000	0.000	0.000	0.000
225	D	251	LYS	1	0.886	0.929	4.630	0.270	0.403	-0.001	-0.006	-0.125	0.000
226	D	252	CYS	0	0.007	0.004	2.958	-2.660	-4.422	6.368	-1.337	-3.270	0.005
227	D	253	GLY	0	0.024	0.002	2.358	-6.440	-4.585	3.396	-2.008	-3.243	-0.020
228	D	254	GLU	-1	-0.843	-0.899	2.945	0.206	-0.640	0.118	1.029	-0.300	0.000
229	D	255	VAL	0	0.027	-0.001	6.556	0.191	0.191	0.000	0.000	0.000	0.000
230	D	256	GLY	0	-0.014	-0.009	9.921	0.094	0.094	0.000	0.000	0.000	0.000
231	D	257	TRP	0	-0.048	-0.002	13.099	0.036	0.036	0.000	0.000	0.000	0.000
232	D	258	LEU	0	-0.043	-0.038	15.657	0.030	0.030	0.000	0.000	0.000	0.000
233	D	259	VAL	0	0.022	0.007	17.519	0.005	0.005	0.000	0.000	0.000	0.000
234	D	260	CYS	0	-0.023	-0.006	20.873	0.021	0.021	0.000	0.000	0.000	0.000
235	D	261	ALA	0	0.022	0.030	22.528	-0.013	-0.013	0.000	0.000	0.000	0.000
236	D	262	ILE	0	-0.049	-0.039	21.518	0.018	0.018	0.000	0.000	0.000	0.000
237	D	263	LYS	1	0.907	0.946	25.862	0.114	0.114	0.000	0.000	0.000	0.000
238	D	264	ASP	-1	-0.802	-0.913	28.677	-0.174	-0.174	0.000	0.000	0.000	0.000
239	D	265	ILE	0	0.057	0.023	25.145	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	266	HIS	0	-0.001	0.009	24.759	-0.025	-0.025	0.000	0.000	0.000	0.000
241	D	267	GLY	0	-0.063	-0.028	25.470	0.001	0.001	0.000	0.000	0.000	0.000
242	D	268	ALA	0	-0.025	-0.021	20.590	0.002	0.002	0.000	0.000	0.000	0.000
243	D	269	PRO	0	-0.013	0.011	21.349	-0.022	-0.022	0.000	0.000	0.000	0.000
244	D	270	VAL	0	0.104	0.060	19.128	-0.026	-0.026	0.000	0.000	0.000	0.000
245	D	271	GLY	0	-0.012	-0.017	17.491	0.035	0.035	0.000	0.000	0.000	0.000
246	D	272	ASP	-1	-0.849	-0.909	17.100	-0.325	-0.325	0.000	0.000	0.000	0.000
247	D	273	THR	0	-0.030	-0.023	13.554	-0.101	-0.101	0.000	0.000	0.000	0.000
248	D	274	LEU	0	-0.002	0.005	13.979	0.090	0.090	0.000	0.000	0.000	0.000
249	D	275	THR	0	0.020	-0.007	13.169	-0.006	-0.006	0.000	0.000	0.000	0.000
250	D	276	LEU	0	0.001	-0.004	13.908	0.007	0.007	0.000	0.000	0.000	0.000
251	D	277	ALA	0	-0.008	-0.015	16.498	0.010	0.010	0.000	0.000	0.000	0.000
252	D	278	ARG	1	0.785	0.865	16.052	-0.199	-0.199	0.000	0.000	0.000	0.000
253	D	279	ASN	0	-0.027	-0.019	14.677	-0.014	-0.014	0.000	0.000	0.000	0.000
254	D	280	PRO	0	-0.020	0.015	15.619	0.001	0.001	0.000	0.000	0.000	0.000
255	D	281	ALA	0	0.038	0.005	12.965	0.032	0.032	0.000	0.000	0.000	0.000
256	D	282	GLU	-1	-0.965	-0.977	14.862	-0.016	-0.016	0.000	0.000	0.000	0.000
257	D	283	LYS	1	0.933	0.962	15.374	0.195	0.195	0.000	0.000	0.000	0.000
258	D	284	ALA	0	0.036	0.003	14.541	-0.029	-0.029	0.000	0.000	0.000	0.000
259	D	285	LEU	0	0.015	-0.003	9.852	0.013	0.013	0.000	0.000	0.000	0.000
260	D	286	PRO	0	0.016	0.010	13.627	0.050	0.050	0.000	0.000	0.000	0.000
261	D	287	GLY	0	0.015	-0.006	15.807	-0.067	-0.067	0.000	0.000	0.000	0.000
262	D	288	PHE	0	-0.009	0.007	18.535	0.018	0.018	0.000	0.000	0.000	0.000
263	D	289	LYS	1	0.925	0.960	20.162	0.382	0.382	0.000	0.000	0.000	0.000
264	D	290	LYS	1	0.949	0.983	23.896	0.213	0.213	0.000	0.000	0.000	0.000
265	D	291	VAL	0	0.005	0.004	25.616	0.018	0.018	0.000	0.000	0.000	0.000
266	D	292	LYS	1	0.939	0.970	28.142	0.164	0.164	0.000	0.000	0.000	0.000
267	D	293	PRO	0	0.006	0.014	31.897	-0.008	-0.008	0.000	0.000	0.000	0.000
268	D	294	GLN	0	0.010	0.004	33.393	0.016	0.016	0.000	0.000	0.000	0.000
269	D	295	VAL	0	-0.026	-0.019	35.854	0.010	0.010	0.000	0.000	0.000	0.000
270	D	296	TYR	0	-0.026	-0.028	38.446	-0.005	-0.005	0.000	0.000	0.000	0.000
271	D	297	ALA	0	0.020	0.012	41.449	0.003	0.003	0.000	0.000	0.000	0.000
272	D	298	GLY	0	-0.004	0.013	43.898	-0.002	-0.002	0.000	0.000	0.000	0.000
273	D	299	LEU	0	0.006	0.001	42.349	0.001	0.001	0.000	0.000	0.000	0.000
274	D	300	PHE	0	-0.013	-0.024	46.678	0.002	0.002	0.000	0.000	0.000	0.000
275	D	301	PRO	0	0.054	0.031	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	302	VAL	0	-0.019	0.004	51.188	0.003	0.003	0.000	0.000	0.000	0.000
277	D	303	SER	0	-0.002	0.008	53.911	0.005	0.005	0.000	0.000	0.000	0.000
278	D	304	SER	0	-0.007	-0.017	53.839	-0.002	-0.002	0.000	0.000	0.000	0.000
279	D	305	ASP	-1	-0.960	-0.980	53.967	-0.070	-0.070	0.000	0.000	0.000	0.000
280	D	306	ASP	-1	-0.877	-0.938	50.014	-0.088	-0.088	0.000	0.000	0.000	0.000
281	D	307	TYR	0	-0.065	-0.028	48.218	-0.004	-0.004	0.000	0.000	0.000	0.000
282	D	308	GLU	-1	-0.837	-0.906	47.899	-0.086	-0.086	0.000	0.000	0.000	0.000
283	D	309	ALA	0	0.037	0.020	46.193	-0.004	-0.004	0.000	0.000	0.000	0.000
284	D	310	PHE	0	0.041	0.017	43.451	-0.006	-0.006	0.000	0.000	0.000	0.000
285	D	311	ARG	1	0.794	0.875	43.416	0.086	0.086	0.000	0.000	0.000	0.000
286	D	312	ASP	-1	-0.920	-0.973	42.184	-0.107	-0.107	0.000	0.000	0.000	0.000
287	D	313	ALA	0	-0.044	-0.006	40.510	-0.007	-0.007	0.000	0.000	0.000	0.000
288	D	314	LEU	0	0.009	0.008	38.831	-0.010	-0.010	0.000	0.000	0.000	0.000
289	D	315	GLY	0	0.014	0.009	37.353	-0.009	-0.009	0.000	0.000	0.000	0.000
290	D	316	LYS	1	0.901	0.939	36.200	0.115	0.115	0.000	0.000	0.000	0.000
291	D	317	LEU	0	0.024	0.013	34.465	-0.011	-0.011	0.000	0.000	0.000	0.000
292	D	318	SER	0	-0.011	0.002	32.815	-0.011	-0.011	0.000	0.000	0.000	0.000
293	D	319	LEU	0	-0.096	-0.034	31.590	-0.006	-0.006	0.000	0.000	0.000	0.000
294	D	320	ASN	0	-0.017	-0.032	28.216	-0.026	-0.026	0.000	0.000	0.000	0.000
295	D	321	ASP	-1	-0.744	-0.837	28.065	-0.255	-0.255	0.000	0.000	0.000	0.000
296	D	322	ALA	0	0.006	-0.004	26.311	0.014	0.014	0.000	0.000	0.000	0.000
297	D	323	SER	0	-0.099	-0.058	28.377	0.010	0.010	0.000	0.000	0.000	0.000
298	D	324	LEU	0	-0.033	0.003	30.477	0.011	0.011	0.000	0.000	0.000	0.000
299	D	325	PHE	0	-0.032	-0.004	33.857	0.004	0.004	0.000	0.000	0.000	0.000
300	D	326	TYR	0	0.017	0.001	36.415	0.007	0.007	0.000	0.000	0.000	0.000
301	D	327	GLU	-1	-0.804	-0.866	39.830	-0.108	-0.108	0.000	0.000	0.000	0.000
302	D	328	PRO	0	-0.024	-0.010	42.795	0.001	0.001	0.000	0.000	0.000	0.000
303	D	329	GLU	-1	-0.899	-0.969	46.332	-0.096	-0.096	0.000	0.000	0.000	0.000
304	D	330	SER	0	0.006	0.012	49.135	0.001	0.001	0.000	0.000	0.000	0.000
305	D	331	SER	0	-0.070	-0.029	52.797	0.001	0.001	0.000	0.000	0.000	0.000
306	D	332	SER	0	-0.032	-0.058	55.459	0.000	0.000	0.000	0.000	0.000	0.000
307	D	333	ALA	0	-0.068	-0.036	58.393	0.001	0.001	0.000	0.000	0.000	0.000
308	D	334	LEU	0	-0.001	-0.003	52.761	0.001	0.001	0.000	0.000	0.000	0.000
309	D	335	GLY	0	0.048	0.047	54.879	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	336	PHE	0	-0.016	-0.028	51.793	-0.001	-0.001	0.000	0.000	0.000	0.000
311	D	337	GLY	0	0.039	0.004	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
312	D	338	PHE	0	-0.026	-0.013	43.698	0.001	0.001	0.000	0.000	0.000	0.000
313	D	339	ARG	1	0.762	0.877	41.829	0.114	0.114	0.000	0.000	0.000	0.000
314	D	340	CYS	0	-0.048	-0.035	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
315	D	341	GLY	0	0.015	-0.010	37.882	0.004	0.004	0.000	0.000	0.000	0.000
316	D	342	PHE	0	0.002	-0.010	35.080	-0.004	-0.004	0.000	0.000	0.000	0.000
317	D	343	LEU	0	-0.003	-0.012	29.137	0.006	0.006	0.000	0.000	0.000	0.000
318	D	344	GLY	0	0.026	-0.002	32.950	0.001	0.001	0.000	0.000	0.000	0.000
319	D	345	LEU	0	-0.037	0.003	35.544	0.003	0.003	0.000	0.000	0.000	0.000
320	D	346	LEU	0	0.071	0.037	32.192	0.005	0.005	0.000	0.000	0.000	0.000
321	D	347	HIS	0	0.000	0.006	31.857	0.005	0.005	0.000	0.000	0.000	0.000
322	D	348	MET	0	-0.034	-0.015	34.283	0.007	0.007	0.000	0.000	0.000	0.000
323	D	349	GLU	-1	-0.931	-0.994	37.836	-0.161	-0.161	0.000	0.000	0.000	0.000
324	D	350	ILE	0	-0.012	0.010	32.604	0.003	0.003	0.000	0.000	0.000	0.000
325	D	351	ILE	0	-0.023	-0.012	34.345	0.006	0.006	0.000	0.000	0.000	0.000
326	D	352	GLN	0	0.002	-0.015	37.605	0.012	0.012	0.000	0.000	0.000	0.000
327	D	353	GLU	-1	-0.775	-0.847	39.173	-0.160	-0.160	0.000	0.000	0.000	0.000
328	D	354	ARG	1	0.862	0.904	33.363	0.195	0.195	0.000	0.000	0.000	0.000
329	D	355	LEU	0	-0.067	-0.058	39.303	0.005	0.005	0.000	0.000	0.000	0.000
330	D	356	GLU	-1	-0.945	-0.951	42.016	-0.121	-0.121	0.000	0.000	0.000	0.000
331	D	357	ARG	1	0.790	0.868	38.931	0.160	0.160	0.000	0.000	0.000	0.000
332	D	358	GLU	-1	-0.869	-0.904	36.599	-0.174	-0.174	0.000	0.000	0.000	0.000
333	D	359	TYR	0	-0.137	-0.094	37.615	0.005	0.005	0.000	0.000	0.000	0.000
334	D	360	ASP	-1	-0.969	-0.957	43.742	-0.097	-0.097	0.000	0.000	0.000	0.000
335	D	361	LEU	0	-0.026	-0.008	44.307	0.005	0.005	0.000	0.000	0.000	0.000
336	D	362	ASP	-1	-0.854	-0.916	47.456	-0.099	-0.099	0.000	0.000	0.000	0.000
337	D	363	LEU	0	-0.061	-0.046	45.204	0.003	0.003	0.000	0.000	0.000	0.000
338	D	364	ILE	0	-0.046	-0.021	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
339	D	365	THR	0	0.036	0.017	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
340	D	366	THR	0	-0.048	-0.025	48.014	0.001	0.001	0.000	0.000	0.000	0.000
341	D	367	ALA	0	-0.043	-0.028	47.251	-0.003	-0.003	0.000	0.000	0.000	0.000
342	D	368	PRO	0	0.057	0.040	42.743	0.002	0.002	0.000	0.000	0.000	0.000
343	D	369	THR	0	-0.024	-0.014	44.154	0.004	0.004	0.000	0.000	0.000	0.000
344	D	370	VAL	0	0.004	0.001	40.630	-0.005	-0.005	0.000	0.000	0.000	0.000
345	D	371	VAL	0	0.012	0.015	37.826	0.007	0.007	0.000	0.000	0.000	0.000
346	D	372	TYR	0	0.001	-0.015	40.384	-0.003	-0.003	0.000	0.000	0.000	0.000
347	D	373	GLU	-1	-0.790	-0.863	39.024	-0.123	-0.123	0.000	0.000	0.000	0.000
348	D	374	VAL	0	-0.015	-0.016	42.379	0.004	0.004	0.000	0.000	0.000	0.000
349	D	375	GLU	-1	-0.840	-0.890	45.097	-0.083	-0.083	0.000	0.000	0.000	0.000
350	D	376	THR	0	0.010	0.002	47.196	0.002	0.002	0.000	0.000	0.000	0.000
351	D	377	THR	0	-0.062	-0.043	49.907	0.001	0.001	0.000	0.000	0.000	0.000
352	D	378	SER	0	-0.088	-0.024	50.181	0.003	0.003	0.000	0.000	0.000	0.000
353	D	379	ARG	1	0.900	0.915	47.701	0.068	0.068	0.000	0.000	0.000	0.000
354	D	380	GLU	-1	-0.926	-0.953	44.916	-0.071	-0.071	0.000	0.000	0.000	0.000
355	D	381	VAL	0	0.015	0.004	40.382	0.000	0.000	0.000	0.000	0.000	0.000
356	D	382	ILE	0	-0.029	-0.002	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
357	D	383	TYR	0	-0.053	-0.059	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
358	D	384	VAL	0	-0.051	-0.024	41.669	0.002	0.002	0.000	0.000	0.000	0.000
359	D	385	ASP	-1	-0.778	-0.868	40.455	-0.132	-0.132	0.000	0.000	0.000	0.000
360	D	386	SER	0	0.044	0.012	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
361	D	387	PRO	0	0.064	0.025	46.589	0.004	0.004	0.000	0.000	0.000	0.000
362	D	388	SER	0	-0.007	-0.004	49.406	0.002	0.002	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.899	0.948	45.092	0.103	0.103	0.000	0.000	0.000	0.000
364	D	390	LEU	0	-0.037	-0.005	48.482	0.000	0.000	0.000	0.000	0.000	0.000
365	D	391	PRO	0	0.007	0.003	49.177	0.004	0.004	0.000	0.000	0.000	0.000
366	D	392	ALA	0	0.000	-0.005	52.112	0.000	0.000	0.000	0.000	0.000	0.000
367	D	393	VAL	0	0.068	0.015	55.040	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	ASN	0	-0.053	-0.026	56.390	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	395	ASN	0	-0.023	-0.020	54.001	0.003	0.003	0.000	0.000	0.000	0.000
370	D	396	ILE	0	0.009	0.030	50.539	-0.002	-0.002	0.000	0.000	0.000	0.000
371	D	397	TYR	0	-0.025	0.004	49.211	0.004	0.004	0.000	0.000	0.000	0.000
372	D	398	GLU	-1	-0.847	-0.925	46.441	-0.088	-0.088	0.000	0.000	0.000	0.000
373	D	399	LEU	0	-0.022	0.004	46.661	-0.002	-0.002	0.000	0.000	0.000	0.000
374	D	400	ARG	1	0.744	0.822	42.267	0.101	0.101	0.000	0.000	0.000	0.000
375	D	401	GLU	-1	-0.770	-0.857	43.620	-0.112	-0.112	0.000	0.000	0.000	0.000
376	D	402	PRO	0	0.011	0.013	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
377	D	403	ILE	0	-0.036	-0.010	39.405	0.003	0.003	0.000	0.000	0.000	0.000
378	D	404	ALA	0	0.036	0.002	36.872	-0.008	-0.008	0.000	0.000	0.000	0.000
379	D	405	GLU	-1	-0.801	-0.886	33.282	-0.193	-0.193	0.000	0.000	0.000	0.000
380	D	406	CYS	0	-0.040	-0.030	35.428	-0.010	-0.010	0.000	0.000	0.000	0.000
381	D	407	HIS	0	0.057	0.032	32.119	0.019	0.019	0.000	0.000	0.000	0.000
382	D	408	MET	0	-0.039	-0.037	35.651	0.000	0.000	0.000	0.000	0.000	0.000
383	D	409	LEU	0	0.009	0.014	34.484	0.005	0.005	0.000	0.000	0.000	0.000
384	D	410	LEU	0	0.005	0.006	38.096	0.003	0.003	0.000	0.000	0.000	0.000
385	D	411	PRO	0	0.081	0.047	41.537	0.003	0.003	0.000	0.000	0.000	0.000
386	D	412	GLN	0	0.013	-0.012	43.917	0.001	0.001	0.000	0.000	0.000	0.000
387	D	413	ALA	0	-0.063	-0.029	46.538	0.004	0.004	0.000	0.000	0.000	0.000
388	D	414	TYR	0	0.038	0.027	46.296	0.007	0.007	0.000	0.000	0.000	0.000
389	D	415	LEU	0	0.043	0.028	45.945	0.001	0.001	0.000	0.000	0.000	0.000
390	D	416	GLY	0	0.009	0.001	47.524	0.000	0.000	0.000	0.000	0.000	0.000
391	D	417	ASN	0	-0.022	-0.021	50.370	0.004	0.004	0.000	0.000	0.000	0.000
392	D	418	VAL	0	0.032	0.021	44.231	0.000	0.000	0.000	0.000	0.000	0.000
393	D	419	ILE	0	0.023	0.019	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	420	THR	0	-0.023	-0.010	47.950	0.003	0.003	0.000	0.000	0.000	0.000
395	D	421	LEU	0	-0.030	-0.003	46.993	0.002	0.002	0.000	0.000	0.000	0.000
396	D	422	CYS	0	-0.028	-0.009	45.057	-0.002	-0.002	0.000	0.000	0.000	0.000
397	D	423	VAL	0	-0.012	-0.002	47.057	0.000	0.000	0.000	0.000	0.000	0.000
398	D	424	GLU	-1	-0.907	-0.927	49.811	-0.098	-0.098	0.000	0.000	0.000	0.000
399	D	425	LYS	1	0.806	0.924	46.820	0.120	0.120	0.000	0.000	0.000	0.000
400	D	426	ARG	1	0.756	0.830	47.220	0.101	0.101	0.000	0.000	0.000	0.000
401	D	427	GLY	0	0.005	0.015	45.393	-0.002	-0.002	0.000	0.000	0.000	0.000
402	D	428	VAL	0	-0.011	-0.022	44.387	0.006	0.006	0.000	0.000	0.000	0.000
403	D	429	GLN	0	-0.037	-0.019	43.325	-0.007	-0.007	0.000	0.000	0.000	0.000
404	D	430	THR	0	-0.017	-0.012	38.071	0.007	0.007	0.000	0.000	0.000	0.000
405	D	431	ASN	0	-0.011	-0.006	36.737	0.007	0.007	0.000	0.000	0.000	0.000
406	D	432	MET	0	-0.042	-0.010	40.338	0.002	0.002	0.000	0.000	0.000	0.000
407	D	433	VAL	0	0.029	0.023	36.788	0.004	0.004	0.000	0.000	0.000	0.000
408	D	434	TYR	0	-0.023	-0.010	39.746	0.000	0.000	0.000	0.000	0.000	0.000
409	D	435	HIS	1	0.905	0.947	35.235	0.176	0.176	0.000	0.000	0.000	0.000
410	D	436	GLY	0	0.069	0.043	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
411	D	437	ASN	0	-0.082	-0.046	42.196	0.003	0.003	0.000	0.000	0.000	0.000
412	D	438	GLN	0	0.035	0.012	37.988	0.004	0.004	0.000	0.000	0.000	0.000
413	D	439	VAL	0	-0.035	-0.023	39.974	-0.002	-0.002	0.000	0.000	0.000	0.000
414	D	440	ALA	0	0.029	0.003	36.443	-0.004	-0.004	0.000	0.000	0.000	0.000
415	D	441	LEU	0	-0.033	-0.017	38.441	0.004	0.004	0.000	0.000	0.000	0.000
416	D	442	THR	0	0.016	0.025	35.946	-0.006	-0.006	0.000	0.000	0.000	0.000
417	D	443	TYR	0	0.015	0.010	38.729	0.011	0.011	0.000	0.000	0.000	0.000
418	D	444	GLU	-1	-0.816	-0.887	38.490	-0.155	-0.155	0.000	0.000	0.000	0.000
419	D	445	ILE	0	0.010	0.001	40.690	0.010	0.010	0.000	0.000	0.000	0.000
420	D	446	PRO	0	0.014	0.017	41.173	-0.007	-0.007	0.000	0.000	0.000	0.000
421	D	447	MET	0	0.039	0.023	35.728	0.000	0.000	0.000	0.000	0.000	0.000
422	D	448	ALA	0	-0.002	-0.008	40.989	-0.001	-0.001	0.000	0.000	0.000	0.000
423	D	449	GLU	-1	-0.773	-0.872	44.092	-0.103	-0.103	0.000	0.000	0.000	0.000
424	D	450	VAL	0	-0.017	-0.006	38.970	0.002	0.002	0.000	0.000	0.000	0.000
425	D	451	VAL	0	0.028	0.003	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
426	D	452	LEU	0	-0.038	-0.009	42.141	0.003	0.003	0.000	0.000	0.000	0.000
427	D	453	ASP	-1	-0.842	-0.932	44.890	-0.131	-0.131	0.000	0.000	0.000	0.000
428	D	454	PHE	0	-0.013	-0.011	41.649	0.007	0.007	0.000	0.000	0.000	0.000
429	D	455	PHE	0	0.048	0.015	37.805	0.000	0.000	0.000	0.000	0.000	0.000
430	D	456	ASP	-1	-0.804	-0.889	42.426	-0.140	-0.140	0.000	0.000	0.000	0.000
431	D	457	ARG	1	0.796	0.880	45.126	0.107	0.107	0.000	0.000	0.000	0.000
432	D	458	LEU	0	0.024	0.009	41.270	0.006	0.006	0.000	0.000	0.000	0.000
433	D	459	LYS	1	1.010	1.026	39.687	0.170	0.170	0.000	0.000	0.000	0.000
434	D	460	SER	0	-0.044	-0.024	44.701	0.004	0.004	0.000	0.000	0.000	0.000
435	D	461	THR	0	-0.041	-0.020	47.742	0.005	0.005	0.000	0.000	0.000	0.000
436	D	462	SER	0	-0.042	-0.032	45.013	0.001	0.001	0.000	0.000	0.000	0.000
437	D	463	ARG	1	0.859	0.907	46.907	0.103	0.103	0.000	0.000	0.000	0.000
438	D	464	GLY	0	-0.015	0.000	43.761	0.000	0.000	0.000	0.000	0.000	0.000
439	D	465	TYR	0	-0.044	-0.037	41.902	-0.004	-0.004	0.000	0.000	0.000	0.000
440	D	466	ALA	0	-0.015	-0.004	40.838	-0.004	-0.004	0.000	0.000	0.000	0.000
441	D	467	SER	0	-0.026	0.008	35.712	0.001	0.001	0.000	0.000	0.000	0.000
442	D	468	LEU	0	0.013	-0.010	37.087	0.000	0.000	0.000	0.000	0.000	0.000
443	D	469	ASP	-1	-0.845	-0.926	30.924	-0.278	-0.278	0.000	0.000	0.000	0.000
444	D	470	TYR	0	-0.007	-0.014	33.535	0.010	0.010	0.000	0.000	0.000	0.000
445	D	471	ASN	0	0.017	0.019	30.681	-0.015	-0.015	0.000	0.000	0.000	0.000
446	D	472	PHE	0	-0.016	-0.023	32.299	0.015	0.015	0.000	0.000	0.000	0.000
447	D	473	LYS	1	0.796	0.911	32.625	0.179	0.179	0.000	0.000	0.000	0.000
448	D	474	ARG	1	0.813	0.871	34.716	0.138	0.138	0.000	0.000	0.000	0.000
449	D	475	PHE	0	0.055	0.029	36.791	0.001	0.001	0.000	0.000	0.000	0.000
450	D	476	GLN	0	0.013	-0.011	40.098	-0.002	-0.002	0.000	0.000	0.000	0.000
451	D	477	ALA	0	-0.001	0.012	43.469	0.000	0.000	0.000	0.000	0.000	0.000
452	D	478	SER	0	-0.030	-0.022	46.998	0.002	0.002	0.000	0.000	0.000	0.000
453	D	479	ASP	-1	-0.826	-0.894	49.306	-0.073	-0.073	0.000	0.000	0.000	0.000
454	D	480	MET	0	-0.059	-0.005	48.285	0.000	0.000	0.000	0.000	0.000	0.000
455	D	481	VAL	0	-0.026	-0.024	51.653	0.003	0.003	0.000	0.000	0.000	0.000
456	D	482	ARG	1	0.841	0.905	52.872	0.073	0.073	0.000	0.000	0.000	0.000
457	D	483	VAL	0	-0.017	-0.010	54.108	0.004	0.004	0.000	0.000	0.000	0.000
458	D	484	ASP	-1	-0.785	-0.865	55.128	-0.075	-0.075	0.000	0.000	0.000	0.000
459	D	485	VAL	0	0.039	0.020	56.110	0.002	0.002	0.000	0.000	0.000	0.000
460	D	486	LEU	0	-0.038	-0.011	58.444	0.000	0.000	0.000	0.000	0.000	0.000
461	D	487	ILE	0	0.019	-0.003	60.092	0.001	0.001	0.000	0.000	0.000	0.000
462	D	488	ASN	0	0.009	0.003	62.815	0.000	0.000	0.000	0.000	0.000	0.000
463	D	489	GLY	0	-0.049	-0.020	65.717	0.001	0.001	0.000	0.000	0.000	0.000
464	D	490	GLU	-1	-0.833	-0.879	61.032	-0.059	-0.059	0.000	0.000	0.000	0.000
465	D	491	ARG	1	0.855	0.911	57.388	0.065	0.065	0.000	0.000	0.000	0.000
466	D	492	VAL	0	0.000	0.000	54.756	-0.001	-0.001	0.000	0.000	0.000	0.000
467	D	493	ASP	-1	-0.865	-0.946	52.341	-0.077	-0.077	0.000	0.000	0.000	0.000
468	D	494	ALA	0	0.015	0.019	50.135	-0.002	-0.002	0.000	0.000	0.000	0.000
469	D	495	LEU	0	-0.041	-0.030	50.332	-0.003	-0.003	0.000	0.000	0.000	0.000
470	D	496	ALA	0	-0.041	-0.005	52.358	0.001	0.001	0.000	0.000	0.000	0.000
471	D	497	LEU	0	0.013	0.005	50.171	-0.004	-0.004	0.000	0.000	0.000	0.000
472	D	498	ILE	0	-0.011	-0.008	47.405	0.005	0.005	0.000	0.000	0.000	0.000
473	D	499	THR	0	-0.004	-0.005	49.335	-0.003	-0.003	0.000	0.000	0.000	0.000
474	D	500	HIS	0	0.089	0.044	50.762	0.002	0.002	0.000	0.000	0.000	0.000
475	D	501	ARG	1	0.890	0.917	52.505	0.071	0.071	0.000	0.000	0.000	0.000
476	D	502	ASP	-1	-0.868	-0.905	55.613	-0.076	-0.076	0.000	0.000	0.000	0.000
477	D	503	ASN	0	-0.047	-0.032	55.356	0.001	0.001	0.000	0.000	0.000	0.000
478	D	504	SER	0	-0.034	-0.029	55.943	-0.001	-0.001	0.000	0.000	0.000	0.000
479	D	505	GLN	0	0.001	-0.011	56.860	-0.001	-0.001	0.000	0.000	0.000	0.000
480	D	506	ASN	0	-0.012	-0.003	57.146	0.003	0.003	0.000	0.000	0.000	0.000
481	D	507	ARG	1	0.902	0.927	50.363	0.097	0.097	0.000	0.000	0.000	0.000
482	D	508	GLY	0	0.018	0.028	55.960	-0.001	-0.001	0.000	0.000	0.000	0.000
483	D	509	ARG	1	0.857	0.897	58.614	0.075	0.075	0.000	0.000	0.000	0.000
484	D	510	GLU	-1	-0.896	-0.949	54.924	-0.085	-0.085	0.000	0.000	0.000	0.000
485	D	511	LEU	0	0.010	0.020	54.115	0.000	0.000	0.000	0.000	0.000	0.000
486	D	512	VAL	0	-0.020	-0.025	56.791	0.001	0.001	0.000	0.000	0.000	0.000
487	D	513	GLU	-1	-0.853	-0.919	59.799	-0.065	-0.065	0.000	0.000	0.000	0.000
488	D	514	LYS	1	0.968	1.000	50.457	0.101	0.101	0.000	0.000	0.000	0.000
489	D	515	MET	0	-0.009	-0.009	56.439	-0.001	-0.001	0.000	0.000	0.000	0.000
490	D	516	LYS	1	0.738	0.844	58.607	0.068	0.068	0.000	0.000	0.000	0.000
491	D	517	ASP	-1	-0.936	-0.946	57.968	-0.076	-0.076	0.000	0.000	0.000	0.000
492	D	518	LEU	0	-0.043	-0.016	54.035	0.000	0.000	0.000	0.000	0.000	0.000
493	D	519	ILE	0	-0.040	-0.007	58.279	0.002	0.002	0.000	0.000	0.000	0.000
494	D	520	PRO	0	0.049	0.038	61.553	0.002	0.002	0.000	0.000	0.000	0.000
495	D	521	ARG	1	0.810	0.869	64.379	0.054	0.054	0.000	0.000	0.000	0.000
496	D	522	GLN	0	0.053	0.015	64.179	-0.001	-0.001	0.000	0.000	0.000	0.000
497	D	523	GLN	0	-0.015	0.006	68.777	0.002	0.002	0.000	0.000	0.000	0.000
498	D	524	PHE	0	0.017	-0.001	70.053	0.002	0.002	0.000	0.000	0.000	0.000
499	D	525	ASP	-1	-0.828	-0.921	69.868	-0.051	-0.051	0.000	0.000	0.000	0.000
500	D	526	ILE	0	-0.004	0.014	64.218	0.000	0.000	0.000	0.000	0.000	0.000
501	D	527	ALA	0	-0.054	-0.031	67.297	0.000	0.000	0.000	0.000	0.000	0.000
502	D	528	ILE	0	0.058	0.040	61.140	0.000	0.000	0.000	0.000	0.000	0.000
503	D	529	GLN	0	0.000	-0.021	62.867	0.003	0.003	0.000	0.000	0.000	0.000
504	D	530	ALA	0	0.052	0.031	59.419	-0.002	-0.002	0.000	0.000	0.000	0.000
505	D	531	ALA	0	-0.013	-0.015	60.289	0.002	0.002	0.000	0.000	0.000	0.000
506	D	532	ILE	0	0.070	0.046	58.349	-0.003	-0.003	0.000	0.000	0.000	0.000
507	D	533	GLY	0	0.000	0.003	59.864	0.002	0.002	0.000	0.000	0.000	0.000
508	D	534	THR	0	-0.036	-0.039	61.556	-0.001	-0.001	0.000	0.000	0.000	0.000
509	D	535	HIS	0	-0.008	0.007	64.403	0.002	0.002	0.000	0.000	0.000	0.000
510	D	536	ILE	0	-0.020	-0.011	63.993	-0.002	-0.002	0.000	0.000	0.000	0.000
511	D	537	ILE	0	-0.022	-0.001	59.616	0.001	0.001	0.000	0.000	0.000	0.000
512	D	538	ALA	0	0.033	0.027	62.109	0.000	0.000	0.000	0.000	0.000	0.000
513	D	539	ARG	1	0.891	0.948	64.134	0.053	0.053	0.000	0.000	0.000	0.000
514	D	540	SER	0	0.021	0.009	65.191	0.001	0.001	0.000	0.000	0.000	0.000
515	D	541	THR	0	-0.043	-0.011	66.388	0.000	0.000	0.000	0.000	0.000	0.000
516	D	542	VAL	0	0.046	0.037	64.859	0.001	0.001	0.000	0.000	0.000	0.000
517	D	543	LYS	1	0.866	0.925	68.257	0.051	0.051	0.000	0.000	0.000	0.000
518	D	544	GLN	0	0.039	0.037	71.060	-0.001	-0.001	0.000	0.000	0.000	0.000
519	D	545	LEU	0	-0.047	-0.026	70.451	0.001	0.001	0.000	0.000	0.000	0.000
520	D	546	ARG	1	0.917	0.961	73.571	0.045	0.045	0.000	0.000	0.000	0.000
521	D	547	LYS	1	1.021	0.991	76.073	0.038	0.038	0.000	0.000	0.000	0.000
522	D	548	ASN	0	-0.003	-0.020	76.892	0.000	0.000	0.000	0.000	0.000	0.000
523	D	549	VAL	0	-0.039	0.007	72.671	0.000	0.000	0.000	0.000	0.000	0.000
524	D	550	LEU	0	0.068	0.037	69.529	0.000	0.000	0.000	0.000	0.000	0.000
525	D	551	ALA	0	0.050	0.025	66.446	0.000	0.000	0.000	0.000	0.000	0.000
526	D	552	LYS	1	0.838	0.907	65.683	0.054	0.054	0.000	0.000	0.000	0.000
527	D	553	CYS	0	0.053	0.015	60.855	0.000	0.000	0.000	0.000	0.000	0.000
528	D	554	TYR	0	-0.011	0.011	60.227	0.002	0.002	0.000	0.000	0.000	0.000
529	D	555	GLY	0	0.060	0.042	56.941	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)