FMO DATABASE

FMODB ID: 5N3YZ

Calculation Name: 3CB4-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10203643.162561
FMO2-HF: Nuclear repulsion	9997185.789761
FMO2-HF: Total energy	-206457.372801
FMO2-MP2: Total energy	-207056.348413

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(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.
-25.213	-16.124	18.514	-8.628	-18.977	-0.061

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 : 0.000 / 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	-0.044	-0.028	3.062	-1.640	0.563	0.008	-0.974	-1.237	0.001
4	D	4	ILE	0	-0.029	0.003	2.311	-1.005	0.204	1.703	-1.133	-1.779	-0.001
5	D	5	ARG	1	0.845	0.914	4.888	1.604	1.630	-0.001	-0.006	-0.019	0.000
6	D	6	ASN	0	-0.016	-0.009	6.113	0.564	0.564	0.000	0.000	0.000	0.000
7	D	7	PHE	0	-0.001	0.003	9.800	0.098	0.098	0.000	0.000	0.000	0.000
8	D	8	SER	0	0.078	0.024	13.557	0.008	0.008	0.000	0.000	0.000	0.000
9	D	9	ILE	0	-0.016	-0.013	17.170	0.020	0.020	0.000	0.000	0.000	0.000
10	D	10	ILE	0	0.031	0.033	20.443	0.032	0.032	0.000	0.000	0.000	0.000
11	D	11	ALA	0	-0.002	-0.009	23.524	0.020	0.020	0.000	0.000	0.000	0.000
12	D	12	HIS	0	-0.026	-0.014	26.492	-0.009	-0.009	0.000	0.000	0.000	0.000
13	D	13	ILE	0	-0.023	-0.002	30.072	0.006	0.006	0.000	0.000	0.000	0.000
14	D	14	ASP	-1	-0.777	-0.896	29.511	-0.256	-0.256	0.000	0.000	0.000	0.000
15	D	15	HIS	0	0.011	-0.003	31.514	0.011	0.011	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.016	-0.007	34.896	0.003	0.003	0.000	0.000	0.000	0.000
17	D	17	LYS	1	0.787	0.886	31.199	0.212	0.212	0.000	0.000	0.000	0.000
18	D	18	SER	0	0.012	-0.006	28.363	0.006	0.006	0.000	0.000	0.000	0.000
19	D	19	THR	0	0.048	0.022	25.369	-0.013	-0.013	0.000	0.000	0.000	0.000
20	D	20	LEU	0	0.026	-0.001	21.764	0.008	0.008	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.060	0.036	20.864	-0.036	-0.036	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.843	-0.903	21.360	-0.350	-0.350	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.795	0.880	23.578	0.295	0.295	0.000	0.000	0.000	0.000
24	D	24	ILE	0	0.039	0.027	17.387	0.015	0.015	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.017	0.007	19.338	0.001	0.001	0.000	0.000	0.000	0.000
26	D	26	GLN	0	-0.100	-0.056	20.432	0.019	0.019	0.000	0.000	0.000	0.000
27	D	27	ILE	0	-0.055	-0.004	19.705	0.033	0.033	0.000	0.000	0.000	0.000
28	D	28	CYS	0	-0.020	-0.002	16.525	-0.028	-0.028	0.000	0.000	0.000	0.000
29	D	29	GLY	0	-0.037	-0.010	17.651	0.041	0.041	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.042	-0.012	18.943	0.035	0.035	0.000	0.000	0.000	0.000
31	D	57	GLN	0	0.008	-0.012	20.273	-0.033	-0.033	0.000	0.000	0.000	0.000
32	D	58	SER	0	0.006	-0.002	16.151	-0.058	-0.058	0.000	0.000	0.000	0.000
33	D	59	VAL	0	-0.063	-0.025	15.752	0.091	0.091	0.000	0.000	0.000	0.000
34	D	60	THR	0	-0.019	-0.007	10.509	-0.087	-0.087	0.000	0.000	0.000	0.000
35	D	61	LEU	0	-0.060	-0.033	12.268	0.162	0.162	0.000	0.000	0.000	0.000
36	D	62	ASP	-1	-0.932	-0.958	10.644	-0.751	-0.751	0.000	0.000	0.000	0.000
37	D	63	TYR	0	-0.006	-0.036	11.931	0.086	0.086	0.000	0.000	0.000	0.000
38	D	64	LYS	1	0.750	0.849	12.267	0.023	0.023	0.000	0.000	0.000	0.000
39	D	65	ALA	0	0.057	0.043	13.790	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	66	SER	0	-0.071	-0.066	15.470	0.077	0.077	0.000	0.000	0.000	0.000
41	D	67	ASP	-1	-0.822	-0.889	13.013	-0.042	-0.042	0.000	0.000	0.000	0.000
42	D	68	GLY	0	-0.021	0.000	15.933	0.071	0.071	0.000	0.000	0.000	0.000
43	D	69	GLU	-1	-0.929	-0.935	8.578	0.777	0.777	0.000	0.000	0.000	0.000
44	D	70	THR	0	-0.053	-0.046	9.739	-0.038	-0.038	0.000	0.000	0.000	0.000
45	D	71	TYR	0	-0.030	-0.033	7.685	0.043	0.043	0.000	0.000	0.000	0.000
46	D	72	GLN	0	-0.006	-0.001	6.294	-0.297	-0.297	0.000	0.000	0.000	0.000
47	D	73	LEU	0	0.018	0.001	7.854	-0.441	-0.441	0.000	0.000	0.000	0.000
48	D	74	ASN	0	-0.035	-0.020	7.252	0.562	0.562	0.000	0.000	0.000	0.000
49	D	75	PHE	0	-0.012	-0.012	10.912	-0.056	-0.056	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.025	-0.022	12.847	0.054	0.054	0.000	0.000	0.000	0.000
51	D	77	ASP	-1	-0.876	-0.932	16.996	-0.468	-0.468	0.000	0.000	0.000	0.000
52	D	78	THR	0	-0.061	-0.054	19.956	-0.064	-0.064	0.000	0.000	0.000	0.000
53	D	79	PRO	0	0.017	0.023	22.219	0.031	0.031	0.000	0.000	0.000	0.000
54	D	80	GLY	0	0.049	0.030	25.581	0.002	0.002	0.000	0.000	0.000	0.000
55	D	81	HIS	0	-0.028	-0.039	27.029	0.023	0.023	0.000	0.000	0.000	0.000
56	D	82	VAL	0	0.013	0.011	27.978	-0.020	-0.020	0.000	0.000	0.000	0.000
57	D	83	ASP	-1	-0.795	-0.897	29.347	-0.237	-0.237	0.000	0.000	0.000	0.000
58	D	84	PHE	0	0.007	0.000	25.877	0.003	0.003	0.000	0.000	0.000	0.000
59	D	85	SER	0	-0.030	0.004	24.820	-0.036	-0.036	0.000	0.000	0.000	0.000
60	D	86	TYR	0	-0.030	-0.042	21.466	-0.038	-0.038	0.000	0.000	0.000	0.000
61	D	87	GLU	-1	-0.857	-0.924	21.466	-0.422	-0.422	0.000	0.000	0.000	0.000
62	D	88	VAL	0	0.054	0.036	20.057	-0.069	-0.069	0.000	0.000	0.000	0.000
63	D	89	SER	0	-0.024	-0.034	19.222	-0.072	-0.072	0.000	0.000	0.000	0.000
64	D	90	ARG	1	0.800	0.904	16.596	0.600	0.600	0.000	0.000	0.000	0.000
65	D	91	SER	0	0.046	0.006	15.243	-0.114	-0.114	0.000	0.000	0.000	0.000
66	D	92	LEU	0	0.019	0.010	14.649	-0.138	-0.138	0.000	0.000	0.000	0.000
67	D	93	ALA	0	-0.005	0.005	13.782	-0.099	-0.099	0.000	0.000	0.000	0.000
68	D	94	ALA	0	-0.040	-0.033	10.690	-0.205	-0.205	0.000	0.000	0.000	0.000
69	D	95	CYS	0	-0.093	-0.032	9.532	-0.419	-0.419	0.000	0.000	0.000	0.000
70	D	96	GLU	-1	-0.673	-0.829	7.323	-3.582	-3.582	0.000	0.000	0.000	0.000
71	D	97	GLY	0	0.050	0.015	10.668	0.154	0.154	0.000	0.000	0.000	0.000
72	D	98	ALA	0	-0.041	-0.020	14.193	-0.038	-0.038	0.000	0.000	0.000	0.000
73	D	99	LEU	0	-0.023	-0.002	17.291	0.046	0.046	0.000	0.000	0.000	0.000
74	D	100	LEU	0	0.044	0.018	19.842	0.012	0.012	0.000	0.000	0.000	0.000
75	D	101	VAL	0	-0.040	-0.030	22.804	0.033	0.033	0.000	0.000	0.000	0.000
76	D	102	VAL	0	0.015	0.015	25.348	0.014	0.014	0.000	0.000	0.000	0.000
77	D	103	ASP	-1	-0.892	-0.945	28.966	-0.210	-0.210	0.000	0.000	0.000	0.000
78	D	104	ALA	0	0.047	0.002	31.806	0.007	0.007	0.000	0.000	0.000	0.000
79	D	105	GLY	0	0.008	0.012	33.465	0.013	0.013	0.000	0.000	0.000	0.000
80	D	106	GLN	0	-0.078	-0.036	35.012	0.016	0.016	0.000	0.000	0.000	0.000
81	D	107	GLY	0	0.052	0.044	34.637	0.012	0.012	0.000	0.000	0.000	0.000
82	D	108	VAL	0	-0.058	-0.027	29.988	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	109	GLU	-1	-0.852	-0.923	32.484	-0.211	-0.211	0.000	0.000	0.000	0.000
84	D	110	ALA	0	0.007	0.001	31.936	-0.019	-0.019	0.000	0.000	0.000	0.000
85	D	111	GLN	0	-0.016	-0.010	30.795	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	112	THR	0	-0.059	-0.044	27.671	-0.024	-0.024	0.000	0.000	0.000	0.000
87	D	113	LEU	0	0.000	0.007	26.972	-0.025	-0.025	0.000	0.000	0.000	0.000
88	D	114	ALA	0	0.040	0.032	27.314	-0.019	-0.019	0.000	0.000	0.000	0.000
89	D	115	ASN	0	-0.028	-0.020	23.968	-0.046	-0.046	0.000	0.000	0.000	0.000
90	D	116	CYS	0	0.009	0.004	22.879	-0.046	-0.046	0.000	0.000	0.000	0.000
91	D	117	TYR	0	-0.053	-0.027	23.077	-0.012	-0.012	0.000	0.000	0.000	0.000
92	D	118	THR	0	0.040	0.001	22.415	-0.031	-0.031	0.000	0.000	0.000	0.000
93	D	119	ALA	0	-0.093	-0.041	19.197	-0.041	-0.041	0.000	0.000	0.000	0.000
94	D	120	MET	0	-0.012	-0.002	18.949	-0.031	-0.031	0.000	0.000	0.000	0.000
95	D	121	GLU	-1	-1.001	-0.999	20.582	-0.360	-0.360	0.000	0.000	0.000	0.000
96	D	122	MET	0	-0.117	-0.054	15.814	0.022	0.022	0.000	0.000	0.000	0.000
97	D	123	ASP	-1	-0.917	-0.959	14.494	-0.631	-0.631	0.000	0.000	0.000	0.000
98	D	124	LEU	0	-0.066	-0.015	12.870	-0.185	-0.185	0.000	0.000	0.000	0.000
99	D	125	GLU	-1	-0.901	-0.946	14.256	-0.523	-0.523	0.000	0.000	0.000	0.000
100	D	126	VAL	0	-0.019	-0.005	16.159	-0.055	-0.055	0.000	0.000	0.000	0.000
101	D	127	VAL	0	0.020	0.008	17.431	0.065	0.065	0.000	0.000	0.000	0.000
102	D	128	PRO	0	-0.001	0.013	20.235	0.000	0.000	0.000	0.000	0.000	0.000
103	D	129	VAL	0	-0.044	-0.036	21.866	0.012	0.012	0.000	0.000	0.000	0.000
104	D	130	LEU	0	0.025	0.018	24.964	0.009	0.009	0.000	0.000	0.000	0.000
105	D	131	ASN	0	0.044	-0.004	27.424	0.010	0.010	0.000	0.000	0.000	0.000
106	D	132	LYN	0	-0.037	-0.009	29.024	0.008	0.008	0.000	0.000	0.000	0.000
107	D	133	ILE	0	0.046	0.016	31.150	0.016	0.016	0.000	0.000	0.000	0.000
108	D	134	ASP	-1	-0.807	-0.861	33.426	-0.170	-0.170	0.000	0.000	0.000	0.000
109	D	135	LEU	0	-0.009	-0.005	35.762	0.014	0.014	0.000	0.000	0.000	0.000
110	D	136	PRO	0	-0.049	-0.032	38.228	0.002	0.002	0.000	0.000	0.000	0.000
111	D	137	ALA	0	-0.009	-0.011	40.314	0.007	0.007	0.000	0.000	0.000	0.000
112	D	138	ALA	0	-0.036	0.000	36.029	-0.006	-0.006	0.000	0.000	0.000	0.000
113	D	139	ASP	-1	-0.856	-0.924	36.927	-0.139	-0.139	0.000	0.000	0.000	0.000
114	D	140	PRO	0	0.000	-0.009	33.126	-0.006	-0.006	0.000	0.000	0.000	0.000
115	D	141	GLU	-1	-0.802	-0.874	33.853	-0.174	-0.174	0.000	0.000	0.000	0.000
116	D	142	ARG	1	0.804	0.887	35.528	0.168	0.168	0.000	0.000	0.000	0.000
117	D	143	VAL	0	-0.018	-0.012	31.782	-0.006	-0.006	0.000	0.000	0.000	0.000
118	D	144	ALA	0	-0.004	-0.007	31.093	-0.016	-0.016	0.000	0.000	0.000	0.000
119	D	145	GLU	-1	-0.918	-0.965	31.836	-0.157	-0.157	0.000	0.000	0.000	0.000
120	D	146	GLU	-1	-0.849	-0.923	33.894	-0.205	-0.205	0.000	0.000	0.000	0.000
121	D	147	ILE	0	-0.042	-0.024	27.330	-0.010	-0.010	0.000	0.000	0.000	0.000
122	D	148	GLU	-1	-0.850	-0.922	29.564	-0.222	-0.222	0.000	0.000	0.000	0.000
123	D	149	ASP	-1	-0.884	-0.930	30.974	-0.177	-0.177	0.000	0.000	0.000	0.000
124	D	150	ILE	0	-0.096	-0.055	32.499	0.005	0.005	0.000	0.000	0.000	0.000
125	D	151	VAL	0	-0.034	-0.018	26.474	-0.006	-0.006	0.000	0.000	0.000	0.000
126	D	152	GLY	0	0.007	0.026	27.487	-0.016	-0.016	0.000	0.000	0.000	0.000
127	D	153	ILE	0	-0.047	-0.028	23.512	-0.010	-0.010	0.000	0.000	0.000	0.000
128	D	154	ASP	-1	-0.836	-0.905	25.114	-0.219	-0.219	0.000	0.000	0.000	0.000
129	D	155	ALA	0	0.017	-0.003	25.709	-0.026	-0.026	0.000	0.000	0.000	0.000
130	D	156	THR	0	-0.085	-0.055	28.160	0.014	0.014	0.000	0.000	0.000	0.000
131	D	157	ASP	-1	-0.819	-0.897	23.807	-0.238	-0.238	0.000	0.000	0.000	0.000
132	D	158	ALA	0	0.006	0.022	25.408	-0.022	-0.022	0.000	0.000	0.000	0.000
133	D	159	VAL	0	-0.011	0.004	22.165	0.026	0.026	0.000	0.000	0.000	0.000
134	D	160	ARG	1	0.830	0.890	25.412	0.176	0.176	0.000	0.000	0.000	0.000
135	D	161	CYS	0	-0.050	-0.016	25.924	0.004	0.004	0.000	0.000	0.000	0.000
136	D	162	SER	0	-0.039	-0.053	28.050	0.003	0.003	0.000	0.000	0.000	0.000
137	D	163	ALA	0	0.049	0.024	28.999	-0.015	-0.015	0.000	0.000	0.000	0.000
138	D	164	LYS	1	0.811	0.915	30.896	0.148	0.148	0.000	0.000	0.000	0.000
139	D	165	THR	0	-0.031	-0.039	31.761	0.002	0.002	0.000	0.000	0.000	0.000
140	D	166	GLY	0	0.057	0.039	27.621	0.001	0.001	0.000	0.000	0.000	0.000
141	D	167	VAL	0	0.006	0.002	26.387	-0.014	-0.014	0.000	0.000	0.000	0.000
142	D	168	GLY	0	0.079	0.037	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	169	VAL	0	-0.024	-0.022	21.750	-0.022	-0.022	0.000	0.000	0.000	0.000
144	D	170	GLN	0	0.006	-0.004	19.705	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	171	ASP	-1	-0.882	-0.942	19.937	-0.258	-0.258	0.000	0.000	0.000	0.000
146	D	172	VAL	0	-0.001	0.001	19.113	-0.016	-0.016	0.000	0.000	0.000	0.000
147	D	173	LEU	0	0.016	0.006	15.692	-0.062	-0.062	0.000	0.000	0.000	0.000
148	D	174	GLU	-1	-0.772	-0.840	15.648	-0.324	-0.324	0.000	0.000	0.000	0.000
149	D	175	ARG	1	0.773	0.876	16.605	0.317	0.317	0.000	0.000	0.000	0.000
150	D	176	LEU	0	-0.004	0.002	12.565	-0.034	-0.034	0.000	0.000	0.000	0.000
151	D	177	VAL	0	-0.023	-0.016	11.209	-0.137	-0.137	0.000	0.000	0.000	0.000
152	D	178	ARG	1	0.660	0.806	12.259	0.296	0.296	0.000	0.000	0.000	0.000
153	D	179	ASP	-1	-0.762	-0.849	14.588	-0.393	-0.393	0.000	0.000	0.000	0.000
154	D	180	ILE	0	-0.025	0.008	10.781	-0.031	-0.031	0.000	0.000	0.000	0.000
155	D	181	PRO	0	0.023	0.015	8.884	-0.043	-0.043	0.000	0.000	0.000	0.000
156	D	182	PRO	0	-0.061	-0.030	4.176	-0.328	-0.178	-0.001	-0.026	-0.124	0.000
157	D	183	PRO	0	-0.033	-0.002	2.732	-0.952	0.306	0.222	-0.343	-1.137	0.000
158	D	184	GLU	-1	-0.933	-0.964	2.463	-8.706	-5.752	2.011	-2.176	-2.789	-0.031
159	D	185	GLY	0	0.039	-0.010	2.681	-2.173	-2.042	1.910	-0.342	-1.699	-0.007
160	D	186	ASP	-1	-0.883	-0.954	2.831	2.995	3.722	0.508	-0.043	-1.192	-0.013
161	D	187	PRO	0	-0.032	-0.039	2.874	-2.000	-1.689	2.426	-0.668	-2.069	0.008
162	D	188	GLU	-1	-0.892	-0.929	5.181	0.387	0.418	0.002	-0.053	0.020	0.000
163	D	189	GLY	0	0.004	0.029	8.396	-0.346	-0.346	0.000	0.000	0.000	0.000
164	D	190	PRO	0	-0.058	-0.028	9.940	-0.033	-0.033	0.000	0.000	0.000	0.000
165	D	191	LEU	0	-0.023	0.007	9.682	-0.094	-0.094	0.000	0.000	0.000	0.000
166	D	192	GLN	0	-0.028	-0.009	9.202	-0.053	-0.053	0.000	0.000	0.000	0.000
167	D	193	ALA	0	-0.007	0.002	9.087	-0.259	-0.259	0.000	0.000	0.000	0.000
168	D	194	LEU	0	0.027	0.025	10.874	0.148	0.148	0.000	0.000	0.000	0.000
169	D	195	ILE	0	-0.027	-0.006	12.889	-0.068	-0.068	0.000	0.000	0.000	0.000
170	D	196	ILE	0	-0.015	-0.009	12.396	0.006	0.006	0.000	0.000	0.000	0.000
171	D	197	ASP	-1	-0.770	-0.893	16.243	-0.404	-0.404	0.000	0.000	0.000	0.000
172	D	198	SER	0	-0.090	-0.059	19.214	-0.007	-0.007	0.000	0.000	0.000	0.000
173	D	199	TRP	0	0.026	0.036	20.084	0.012	0.012	0.000	0.000	0.000	0.000
174	D	200	PHE	0	-0.011	-0.017	25.189	0.009	0.009	0.000	0.000	0.000	0.000
175	D	201	ASP	-1	-0.809	-0.903	26.781	-0.220	-0.220	0.000	0.000	0.000	0.000
176	D	202	ASN	0	-0.044	-0.036	28.732	0.017	0.017	0.000	0.000	0.000	0.000
177	D	203	TYR	0	-0.110	-0.053	28.990	0.017	0.017	0.000	0.000	0.000	0.000
178	D	204	LEU	0	-0.050	-0.038	24.658	0.012	0.012	0.000	0.000	0.000	0.000
179	D	205	GLY	0	0.016	0.032	26.912	0.004	0.004	0.000	0.000	0.000	0.000
180	D	206	VAL	0	-0.010	0.001	23.449	-0.015	-0.015	0.000	0.000	0.000	0.000
181	D	207	VAL	0	-0.050	-0.019	20.883	0.005	0.005	0.000	0.000	0.000	0.000
182	D	208	SER	0	-0.014	-0.013	18.409	-0.023	-0.023	0.000	0.000	0.000	0.000
183	D	209	LEU	0	0.003	0.002	15.352	-0.008	-0.008	0.000	0.000	0.000	0.000
184	D	210	ILE	0	0.000	-0.012	10.972	0.015	0.015	0.000	0.000	0.000	0.000
185	D	211	ARG	1	0.843	0.915	3.879	4.145	4.282	0.000	-0.020	-0.117	0.000
186	D	212	ILE	0	-0.049	-0.017	6.054	0.219	0.219	0.000	0.000	0.000	0.000
187	D	213	LYS	1	0.824	0.921	5.068	1.180	1.246	-0.001	-0.001	-0.064	0.000
188	D	214	ASN	0	0.025	0.003	4.986	-0.828	-0.751	-0.001	-0.003	-0.073	0.000
189	D	215	GLY	0	0.038	0.037	6.109	-0.021	-0.021	0.000	0.000	0.000	0.000
190	D	216	THR	0	-0.018	-0.048	6.705	-0.039	-0.039	0.000	0.000	0.000	0.000
191	D	217	LEU	0	-0.039	-0.005	9.118	-0.019	-0.019	0.000	0.000	0.000	0.000
192	D	218	ARG	1	0.836	0.873	9.746	-0.909	-0.909	0.000	0.000	0.000	0.000
193	D	219	LYS	1	0.837	0.911	14.352	0.126	0.126	0.000	0.000	0.000	0.000
194	D	220	GLY	0	0.001	0.008	17.584	-0.016	-0.016	0.000	0.000	0.000	0.000
195	D	221	ASP	-1	-0.789	-0.858	15.360	0.156	0.156	0.000	0.000	0.000	0.000
196	D	222	LYS	1	0.916	0.956	18.819	-0.021	-0.021	0.000	0.000	0.000	0.000
197	D	223	VAL	0	0.050	0.036	16.003	0.026	0.026	0.000	0.000	0.000	0.000
198	D	224	LYS	1	0.897	0.940	18.184	0.109	0.109	0.000	0.000	0.000	0.000
199	D	225	VAL	0	0.052	0.039	18.480	-0.031	-0.031	0.000	0.000	0.000	0.000
200	D	226	MET	0	-0.032	-0.007	16.339	0.018	0.018	0.000	0.000	0.000	0.000
201	D	227	SER	0	-0.028	-0.024	19.976	0.030	0.030	0.000	0.000	0.000	0.000
202	D	228	THR	0	-0.048	-0.025	22.808	0.025	0.025	0.000	0.000	0.000	0.000
203	D	229	GLY	0	-0.038	-0.008	23.454	0.022	0.022	0.000	0.000	0.000	0.000
204	D	230	GLN	0	-0.007	-0.004	24.394	0.018	0.018	0.000	0.000	0.000	0.000
205	D	231	THR	0	-0.050	-0.033	22.467	-0.008	-0.008	0.000	0.000	0.000	0.000
206	D	232	TYR	0	0.005	-0.005	22.237	0.006	0.006	0.000	0.000	0.000	0.000
207	D	233	ASN	0	-0.011	-0.016	21.505	0.011	0.011	0.000	0.000	0.000	0.000
208	D	234	ALA	0	0.010	0.007	17.705	-0.026	-0.026	0.000	0.000	0.000	0.000
209	D	235	ASP	-1	-0.879	-0.948	19.725	-0.118	-0.118	0.000	0.000	0.000	0.000
210	D	236	ARG	1	0.826	0.878	20.418	0.212	0.212	0.000	0.000	0.000	0.000
211	D	237	LEU	0	0.035	0.029	14.047	-0.014	-0.014	0.000	0.000	0.000	0.000
212	D	238	GLY	0	0.001	-0.017	15.422	0.067	0.067	0.000	0.000	0.000	0.000
213	D	239	ILE	0	0.053	0.037	11.883	-0.069	-0.069	0.000	0.000	0.000	0.000
214	D	240	PHE	0	0.069	0.034	15.149	0.110	0.110	0.000	0.000	0.000	0.000
215	D	241	THR	0	-0.035	0.000	16.217	-0.057	-0.057	0.000	0.000	0.000	0.000
216	D	242	PRO	0	0.086	0.032	17.557	0.020	0.020	0.000	0.000	0.000	0.000
217	D	243	LYS	1	0.926	0.955	19.811	0.278	0.278	0.000	0.000	0.000	0.000
218	D	244	GLN	0	0.054	0.035	19.840	-0.019	-0.019	0.000	0.000	0.000	0.000
219	D	245	VAL	0	-0.061	-0.032	17.642	0.053	0.053	0.000	0.000	0.000	0.000
220	D	246	ASP	-1	-0.759	-0.841	17.579	-0.249	-0.249	0.000	0.000	0.000	0.000
221	D	247	ARG	1	0.902	0.958	12.813	0.421	0.421	0.000	0.000	0.000	0.000
222	D	248	THR	0	0.021	-0.005	14.172	0.025	0.025	0.000	0.000	0.000	0.000
223	D	249	GLU	-1	-0.862	-0.912	9.709	0.447	0.447	0.000	0.000	0.000	0.000
224	D	250	LEU	0	-0.014	0.021	9.527	-0.061	-0.061	0.000	0.000	0.000	0.000
225	D	251	LYS	1	0.844	0.902	4.464	0.326	0.471	-0.001	-0.009	-0.136	0.000
226	D	252	CYS	0	-0.008	0.020	2.865	-2.575	-4.883	6.820	-1.433	-3.078	0.006
227	D	253	GLY	0	0.023	0.002	2.366	-6.335	-4.157	2.822	-1.810	-3.190	-0.024
228	D	254	GLU	-1	-0.812	-0.891	3.126	0.034	-0.172	0.087	0.412	-0.294	0.000
229	D	255	VAL	0	0.021	0.008	6.577	0.156	0.156	0.000	0.000	0.000	0.000
230	D	256	GLY	0	-0.003	-0.008	10.141	0.096	0.096	0.000	0.000	0.000	0.000
231	D	257	TRP	0	-0.078	-0.004	13.078	0.034	0.034	0.000	0.000	0.000	0.000
232	D	258	LEU	0	-0.036	-0.036	16.089	0.034	0.034	0.000	0.000	0.000	0.000
233	D	259	VAL	0	0.029	0.020	17.869	-0.002	-0.002	0.000	0.000	0.000	0.000
234	D	260	CYS	0	-0.004	-0.006	21.101	0.012	0.012	0.000	0.000	0.000	0.000
235	D	261	ALA	0	0.005	0.024	22.928	-0.012	-0.012	0.000	0.000	0.000	0.000
236	D	262	ILE	0	-0.066	-0.038	21.824	0.017	0.017	0.000	0.000	0.000	0.000
237	D	263	LYS	1	0.903	0.947	26.244	0.134	0.134	0.000	0.000	0.000	0.000
238	D	264	ASP	-1	-0.831	-0.935	28.369	-0.182	-0.182	0.000	0.000	0.000	0.000
239	D	265	ILE	0	0.063	0.034	25.653	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	266	HIS	0	-0.021	0.007	25.339	-0.027	-0.027	0.000	0.000	0.000	0.000
241	D	267	GLY	0	-0.043	-0.014	26.151	0.000	0.000	0.000	0.000	0.000	0.000
242	D	268	ALA	0	-0.033	-0.027	21.338	0.003	0.003	0.000	0.000	0.000	0.000
243	D	269	PRO	0	-0.017	-0.002	21.826	-0.023	-0.023	0.000	0.000	0.000	0.000
244	D	270	VAL	0	0.085	0.049	19.939	-0.032	-0.032	0.000	0.000	0.000	0.000
245	D	271	GLY	0	0.021	0.001	17.510	0.032	0.032	0.000	0.000	0.000	0.000
246	D	272	ASP	-1	-0.827	-0.881	17.700	-0.368	-0.368	0.000	0.000	0.000	0.000
247	D	273	THR	0	-0.011	-0.023	13.571	-0.121	-0.121	0.000	0.000	0.000	0.000
248	D	274	LEU	0	0.008	0.009	14.520	0.099	0.099	0.000	0.000	0.000	0.000
249	D	275	THR	0	0.017	-0.015	13.760	-0.018	-0.018	0.000	0.000	0.000	0.000
250	D	276	LEU	0	0.007	0.003	13.634	0.012	0.012	0.000	0.000	0.000	0.000
251	D	277	ALA	0	-0.026	-0.023	16.457	0.017	0.017	0.000	0.000	0.000	0.000
252	D	278	ARG	1	0.783	0.862	16.183	-0.203	-0.203	0.000	0.000	0.000	0.000
253	D	279	ASN	0	-0.037	-0.022	14.043	-0.006	-0.006	0.000	0.000	0.000	0.000
254	D	280	PRO	0	-0.008	0.012	15.358	-0.007	-0.007	0.000	0.000	0.000	0.000
255	D	281	ALA	0	0.038	0.008	13.038	0.034	0.034	0.000	0.000	0.000	0.000
256	D	282	GLU	-1	-0.975	-0.987	14.912	-0.067	-0.067	0.000	0.000	0.000	0.000
257	D	283	LYS	1	0.930	0.963	15.617	0.267	0.267	0.000	0.000	0.000	0.000
258	D	284	ALA	0	0.036	0.015	14.886	-0.037	-0.037	0.000	0.000	0.000	0.000
259	D	285	LEU	0	0.019	0.009	10.167	0.010	0.010	0.000	0.000	0.000	0.000
260	D	286	PRO	0	-0.008	-0.010	13.592	0.054	0.054	0.000	0.000	0.000	0.000
261	D	287	GLY	0	0.038	0.022	16.349	-0.065	-0.065	0.000	0.000	0.000	0.000
262	D	288	PHE	0	0.022	0.015	18.934	0.027	0.027	0.000	0.000	0.000	0.000
263	D	289	LYS	1	0.894	0.949	20.543	0.412	0.412	0.000	0.000	0.000	0.000
264	D	290	LYS	1	0.892	0.963	24.362	0.232	0.232	0.000	0.000	0.000	0.000
265	D	291	VAL	0	0.002	0.005	26.043	0.020	0.020	0.000	0.000	0.000	0.000
266	D	292	LYS	1	0.940	0.971	28.602	0.180	0.180	0.000	0.000	0.000	0.000
267	D	293	PRO	0	0.022	0.024	32.415	-0.010	-0.010	0.000	0.000	0.000	0.000
268	D	294	GLN	0	0.010	0.016	33.908	0.017	0.017	0.000	0.000	0.000	0.000
269	D	295	VAL	0	-0.015	-0.018	36.172	0.011	0.011	0.000	0.000	0.000	0.000
270	D	296	TYR	0	-0.029	-0.045	38.695	-0.007	-0.007	0.000	0.000	0.000	0.000
271	D	297	ALA	0	0.006	0.003	41.673	0.003	0.003	0.000	0.000	0.000	0.000
272	D	298	GLY	0	0.019	0.025	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	299	LEU	0	-0.018	-0.010	42.893	0.001	0.001	0.000	0.000	0.000	0.000
274	D	300	PHE	0	-0.014	-0.028	47.172	0.002	0.002	0.000	0.000	0.000	0.000
275	D	301	PRO	0	0.049	0.024	50.048	-0.002	-0.002	0.000	0.000	0.000	0.000
276	D	302	VAL	0	-0.016	0.019	51.634	0.003	0.003	0.000	0.000	0.000	0.000
277	D	303	SER	0	-0.027	-0.021	54.344	0.005	0.005	0.000	0.000	0.000	0.000
278	D	304	SER	0	-0.076	-0.056	54.333	-0.002	-0.002	0.000	0.000	0.000	0.000
279	D	305	ASP	-1	-0.895	-0.938	54.290	-0.075	-0.075	0.000	0.000	0.000	0.000
280	D	306	ASP	-1	-0.842	-0.919	50.543	-0.091	-0.091	0.000	0.000	0.000	0.000
281	D	307	TYR	0	-0.047	-0.019	48.304	-0.004	-0.004	0.000	0.000	0.000	0.000
282	D	308	GLU	-1	-0.864	-0.906	48.285	-0.091	-0.091	0.000	0.000	0.000	0.000
283	D	309	ALA	0	0.038	0.013	46.671	-0.004	-0.004	0.000	0.000	0.000	0.000
284	D	310	PHE	0	0.037	0.020	43.916	-0.006	-0.006	0.000	0.000	0.000	0.000
285	D	311	ARG	1	0.808	0.874	43.740	0.092	0.092	0.000	0.000	0.000	0.000
286	D	312	ASP	-1	-0.877	-0.931	42.417	-0.115	-0.115	0.000	0.000	0.000	0.000
287	D	313	ALA	0	0.005	0.018	40.852	-0.006	-0.006	0.000	0.000	0.000	0.000
288	D	314	LEU	0	0.025	0.014	39.100	-0.010	-0.010	0.000	0.000	0.000	0.000
289	D	315	GLY	0	-0.015	-0.005	37.825	-0.008	-0.008	0.000	0.000	0.000	0.000
290	D	316	LYS	1	0.835	0.888	36.585	0.116	0.116	0.000	0.000	0.000	0.000
291	D	317	LEU	0	0.023	0.014	34.758	-0.010	-0.010	0.000	0.000	0.000	0.000
292	D	318	SER	0	-0.023	-0.003	33.158	-0.017	-0.017	0.000	0.000	0.000	0.000
293	D	319	LEU	0	-0.071	-0.033	31.987	-0.008	-0.008	0.000	0.000	0.000	0.000
294	D	320	ASN	0	-0.033	-0.029	28.470	-0.027	-0.027	0.000	0.000	0.000	0.000
295	D	321	ASP	-1	-0.676	-0.798	29.255	-0.263	-0.263	0.000	0.000	0.000	0.000
296	D	322	ALA	0	0.003	0.003	26.409	0.014	0.014	0.000	0.000	0.000	0.000
297	D	323	SER	0	-0.105	-0.084	28.473	0.006	0.006	0.000	0.000	0.000	0.000
298	D	324	LEU	0	-0.038	-0.005	30.838	0.012	0.012	0.000	0.000	0.000	0.000
299	D	325	PHE	0	-0.027	-0.004	34.245	0.004	0.004	0.000	0.000	0.000	0.000
300	D	326	TYR	0	-0.016	-0.029	36.863	0.007	0.007	0.000	0.000	0.000	0.000
301	D	327	GLU	-1	-0.788	-0.845	40.409	-0.114	-0.114	0.000	0.000	0.000	0.000
302	D	328	PRO	0	-0.026	-0.012	43.298	0.001	0.001	0.000	0.000	0.000	0.000
303	D	329	GLU	-1	-0.891	-0.966	46.636	-0.103	-0.103	0.000	0.000	0.000	0.000
304	D	330	SER	0	0.017	0.003	49.350	0.002	0.002	0.000	0.000	0.000	0.000
305	D	331	SER	0	-0.053	-0.035	53.085	0.000	0.000	0.000	0.000	0.000	0.000
306	D	332	SER	0	-0.035	-0.053	55.977	-0.001	-0.001	0.000	0.000	0.000	0.000
307	D	333	ALA	0	-0.060	-0.029	58.400	0.001	0.001	0.000	0.000	0.000	0.000
308	D	334	LEU	0	-0.031	-0.013	53.296	0.000	0.000	0.000	0.000	0.000	0.000
309	D	335	GLY	0	0.036	0.043	54.958	-0.002	-0.002	0.000	0.000	0.000	0.000
310	D	336	PHE	0	-0.017	-0.029	51.933	0.000	0.000	0.000	0.000	0.000	0.000
311	D	337	GLY	0	0.057	0.010	49.116	0.000	0.000	0.000	0.000	0.000	0.000
312	D	338	PHE	0	-0.031	-0.016	43.929	0.001	0.001	0.000	0.000	0.000	0.000
313	D	339	ARG	1	0.786	0.884	42.304	0.122	0.122	0.000	0.000	0.000	0.000
314	D	340	CYS	0	-0.033	-0.018	40.607	-0.003	-0.003	0.000	0.000	0.000	0.000
315	D	341	GLY	0	0.019	-0.008	38.492	0.005	0.005	0.000	0.000	0.000	0.000
316	D	342	PHE	0	0.011	-0.001	35.370	-0.003	-0.003	0.000	0.000	0.000	0.000
317	D	343	LEU	0	0.007	-0.010	29.232	0.007	0.007	0.000	0.000	0.000	0.000
318	D	344	GLY	0	0.008	-0.006	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
319	D	345	LEU	0	-0.057	-0.005	35.703	0.005	0.005	0.000	0.000	0.000	0.000
320	D	346	LEU	0	0.067	0.039	32.322	0.005	0.005	0.000	0.000	0.000	0.000
321	D	347	HIS	0	-0.015	-0.001	32.036	0.008	0.008	0.000	0.000	0.000	0.000
322	D	348	MET	0	-0.016	-0.007	34.767	0.008	0.008	0.000	0.000	0.000	0.000
323	D	349	GLU	-1	-0.945	-0.984	38.379	-0.169	-0.169	0.000	0.000	0.000	0.000
324	D	350	ILE	0	0.012	0.008	33.249	0.006	0.006	0.000	0.000	0.000	0.000
325	D	351	ILE	0	-0.018	-0.009	34.469	0.006	0.006	0.000	0.000	0.000	0.000
326	D	352	GLN	0	0.001	-0.012	38.014	0.014	0.014	0.000	0.000	0.000	0.000
327	D	353	GLU	-1	-0.798	-0.861	39.612	-0.166	-0.166	0.000	0.000	0.000	0.000
328	D	354	ARG	1	0.877	0.909	33.718	0.202	0.202	0.000	0.000	0.000	0.000
329	D	355	LEU	0	-0.057	-0.043	39.620	0.006	0.006	0.000	0.000	0.000	0.000
330	D	356	GLU	-1	-0.937	-0.959	42.339	-0.126	-0.126	0.000	0.000	0.000	0.000
331	D	357	ARG	1	0.795	0.866	39.101	0.166	0.166	0.000	0.000	0.000	0.000
332	D	358	GLU	-1	-0.879	-0.902	36.900	-0.182	-0.182	0.000	0.000	0.000	0.000
333	D	359	TYR	0	-0.143	-0.097	38.077	0.005	0.005	0.000	0.000	0.000	0.000
334	D	360	ASP	-1	-0.946	-0.959	44.405	-0.099	-0.099	0.000	0.000	0.000	0.000
335	D	361	LEU	0	-0.058	-0.017	44.320	0.005	0.005	0.000	0.000	0.000	0.000
336	D	362	ASP	-1	-0.852	-0.926	47.816	-0.101	-0.101	0.000	0.000	0.000	0.000
337	D	363	LEU	0	-0.051	-0.031	45.687	0.002	0.002	0.000	0.000	0.000	0.000
338	D	364	ILE	0	-0.029	-0.009	49.725	0.000	0.000	0.000	0.000	0.000	0.000
339	D	365	THR	0	0.039	0.011	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
340	D	366	THR	0	-0.037	-0.013	48.640	0.002	0.002	0.000	0.000	0.000	0.000
341	D	367	ALA	0	-0.021	-0.028	48.443	0.002	0.002	0.000	0.000	0.000	0.000
342	D	368	PRO	0	0.017	0.038	43.125	0.001	0.001	0.000	0.000	0.000	0.000
343	D	369	THR	0	-0.002	-0.013	44.332	0.004	0.004	0.000	0.000	0.000	0.000
344	D	370	VAL	0	0.012	0.008	40.695	-0.006	-0.006	0.000	0.000	0.000	0.000
345	D	371	VAL	0	0.001	0.006	38.428	0.008	0.008	0.000	0.000	0.000	0.000
346	D	372	TYR	0	0.017	-0.012	41.125	-0.004	-0.004	0.000	0.000	0.000	0.000
347	D	373	GLU	-1	-0.796	-0.860	39.802	-0.133	-0.133	0.000	0.000	0.000	0.000
348	D	374	VAL	0	-0.024	-0.030	43.022	0.005	0.005	0.000	0.000	0.000	0.000
349	D	375	GLU	-1	-0.813	-0.869	45.476	-0.093	-0.093	0.000	0.000	0.000	0.000
350	D	376	THR	0	-0.007	-0.003	47.448	0.003	0.003	0.000	0.000	0.000	0.000
351	D	377	THR	0	-0.037	-0.030	50.338	0.001	0.001	0.000	0.000	0.000	0.000
352	D	378	SER	0	-0.083	-0.046	50.558	0.003	0.003	0.000	0.000	0.000	0.000
353	D	379	ARG	1	0.902	0.927	48.371	0.076	0.076	0.000	0.000	0.000	0.000
354	D	380	GLU	-1	-0.913	-0.925	45.589	-0.079	-0.079	0.000	0.000	0.000	0.000
355	D	381	VAL	0	-0.002	-0.005	41.194	0.001	0.001	0.000	0.000	0.000	0.000
356	D	382	ILE	0	-0.031	-0.013	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
357	D	383	TYR	0	-0.041	-0.050	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
358	D	384	VAL	0	-0.063	-0.032	42.390	0.003	0.003	0.000	0.000	0.000	0.000
359	D	385	ASP	-1	-0.769	-0.856	40.493	-0.142	-0.142	0.000	0.000	0.000	0.000
360	D	386	SER	0	0.043	0.009	43.276	-0.003	-0.003	0.000	0.000	0.000	0.000
361	D	387	PRO	0	0.001	0.003	46.571	0.004	0.004	0.000	0.000	0.000	0.000
362	D	388	SER	0	0.027	0.019	49.840	0.002	0.002	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.832	0.921	45.251	0.113	0.113	0.000	0.000	0.000	0.000
364	D	390	LEU	0	-0.003	0.013	49.307	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	391	PRO	0	0.001	0.004	49.751	0.004	0.004	0.000	0.000	0.000	0.000
366	D	392	ALA	0	0.008	-0.008	52.767	0.000	0.000	0.000	0.000	0.000	0.000
367	D	393	VAL	0	0.065	0.015	55.612	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	ASN	0	-0.053	-0.028	56.530	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	395	ASN	0	-0.015	-0.011	54.489	0.003	0.003	0.000	0.000	0.000	0.000
370	D	396	ILE	0	-0.018	0.011	50.883	-0.002	-0.002	0.000	0.000	0.000	0.000
371	D	397	TYR	0	-0.068	-0.024	49.049	0.005	0.005	0.000	0.000	0.000	0.000
372	D	398	GLU	-1	-0.830	-0.914	47.166	-0.096	-0.096	0.000	0.000	0.000	0.000
373	D	399	LEU	0	-0.019	-0.003	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
374	D	400	ARG	1	0.749	0.835	43.024	0.110	0.110	0.000	0.000	0.000	0.000
375	D	401	GLU	-1	-0.719	-0.825	43.887	-0.121	-0.121	0.000	0.000	0.000	0.000
376	D	402	PRO	0	0.007	0.017	39.914	-0.002	-0.002	0.000	0.000	0.000	0.000
377	D	403	ILE	0	-0.052	-0.024	39.907	0.004	0.004	0.000	0.000	0.000	0.000
378	D	404	ALA	0	0.044	0.010	37.367	-0.009	-0.009	0.000	0.000	0.000	0.000
379	D	405	GLU	-1	-0.803	-0.896	34.130	-0.203	-0.203	0.000	0.000	0.000	0.000
380	D	406	CYS	0	-0.020	-0.003	35.828	-0.011	-0.011	0.000	0.000	0.000	0.000
381	D	407	HIS	0	0.057	0.035	32.870	0.020	0.020	0.000	0.000	0.000	0.000
382	D	408	MET	0	-0.053	-0.039	36.302	0.000	0.000	0.000	0.000	0.000	0.000
383	D	409	LEU	0	0.023	0.026	35.038	0.007	0.007	0.000	0.000	0.000	0.000
384	D	410	LEU	0	0.001	-0.002	38.490	0.003	0.003	0.000	0.000	0.000	0.000
385	D	411	PRO	0	0.071	0.053	42.025	0.003	0.003	0.000	0.000	0.000	0.000
386	D	412	GLN	0	0.032	-0.017	44.358	0.001	0.001	0.000	0.000	0.000	0.000
387	D	413	ALA	0	-0.077	-0.027	47.074	0.005	0.005	0.000	0.000	0.000	0.000
388	D	414	TYR	0	0.022	0.022	46.615	0.007	0.007	0.000	0.000	0.000	0.000
389	D	415	LEU	0	0.066	0.040	46.402	0.000	0.000	0.000	0.000	0.000	0.000
390	D	416	GLY	0	-0.006	-0.004	47.941	0.000	0.000	0.000	0.000	0.000	0.000
391	D	417	ASN	0	-0.033	-0.022	50.522	0.004	0.004	0.000	0.000	0.000	0.000
392	D	418	VAL	0	0.054	0.036	44.566	0.000	0.000	0.000	0.000	0.000	0.000
393	D	419	ILE	0	0.022	0.013	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	420	THR	0	-0.015	-0.009	48.412	0.003	0.003	0.000	0.000	0.000	0.000
395	D	421	LEU	0	-0.013	0.009	47.332	0.002	0.002	0.000	0.000	0.000	0.000
396	D	422	CYS	0	-0.038	-0.017	45.332	-0.003	-0.003	0.000	0.000	0.000	0.000
397	D	423	VAL	0	-0.022	-0.005	47.276	0.000	0.000	0.000	0.000	0.000	0.000
398	D	424	GLU	-1	-0.840	-0.885	50.140	-0.105	-0.105	0.000	0.000	0.000	0.000
399	D	425	LYS	1	0.734	0.868	46.833	0.128	0.128	0.000	0.000	0.000	0.000
400	D	426	ARG	1	0.764	0.823	47.424	0.108	0.108	0.000	0.000	0.000	0.000
401	D	427	GLY	0	0.022	0.022	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
402	D	428	VAL	0	-0.048	-0.037	44.990	0.007	0.007	0.000	0.000	0.000	0.000
403	D	429	GLN	0	-0.030	-0.021	43.705	-0.007	-0.007	0.000	0.000	0.000	0.000
404	D	430	THR	0	-0.031	-0.022	38.600	0.006	0.006	0.000	0.000	0.000	0.000
405	D	431	ASN	0	0.008	0.004	36.811	0.008	0.008	0.000	0.000	0.000	0.000
406	D	432	MET	0	-0.039	-0.010	40.411	0.001	0.001	0.000	0.000	0.000	0.000
407	D	433	VAL	0	-0.008	0.006	37.026	0.005	0.005	0.000	0.000	0.000	0.000
408	D	434	TYR	0	-0.032	-0.020	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
409	D	435	HIS	1	0.889	0.930	35.646	0.186	0.186	0.000	0.000	0.000	0.000
410	D	436	GLY	0	0.092	0.051	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
411	D	437	ASN	0	-0.077	-0.040	42.424	0.003	0.003	0.000	0.000	0.000	0.000
412	D	438	GLN	0	0.036	0.026	38.435	0.010	0.010	0.000	0.000	0.000	0.000
413	D	439	VAL	0	-0.034	-0.034	41.228	0.002	0.002	0.000	0.000	0.000	0.000
414	D	440	ALA	0	0.049	0.025	36.699	-0.005	-0.005	0.000	0.000	0.000	0.000
415	D	441	LEU	0	-0.021	-0.013	38.712	0.006	0.006	0.000	0.000	0.000	0.000
416	D	442	THR	0	-0.003	-0.001	36.335	-0.006	-0.006	0.000	0.000	0.000	0.000
417	D	443	TYR	0	0.038	0.011	39.149	0.013	0.013	0.000	0.000	0.000	0.000
418	D	444	GLU	-1	-0.805	-0.862	39.023	-0.166	-0.166	0.000	0.000	0.000	0.000
419	D	445	ILE	0	0.008	-0.013	41.091	0.010	0.010	0.000	0.000	0.000	0.000
420	D	446	PRO	0	0.005	0.015	41.709	-0.007	-0.007	0.000	0.000	0.000	0.000
421	D	447	MET	0	0.026	0.026	36.257	0.001	0.001	0.000	0.000	0.000	0.000
422	D	448	ALA	0	0.031	0.009	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
423	D	449	GLU	-1	-0.790	-0.846	44.518	-0.109	-0.109	0.000	0.000	0.000	0.000
424	D	450	VAL	0	0.006	-0.001	39.484	0.002	0.002	0.000	0.000	0.000	0.000
425	D	451	VAL	0	0.015	0.002	40.145	-0.001	-0.001	0.000	0.000	0.000	0.000
426	D	452	LEU	0	-0.029	-0.010	42.783	0.003	0.003	0.000	0.000	0.000	0.000
427	D	453	ASP	-1	-0.803	-0.910	45.214	-0.136	-0.136	0.000	0.000	0.000	0.000
428	D	454	PHE	0	0.008	-0.003	41.873	0.007	0.007	0.000	0.000	0.000	0.000
429	D	455	PHE	0	0.048	0.038	37.961	0.000	0.000	0.000	0.000	0.000	0.000
430	D	456	ASP	-1	-0.796	-0.905	42.872	-0.145	-0.145	0.000	0.000	0.000	0.000
431	D	457	ARG	1	0.739	0.872	45.639	0.116	0.116	0.000	0.000	0.000	0.000
432	D	458	LEU	0	0.023	0.010	41.632	0.004	0.004	0.000	0.000	0.000	0.000
433	D	459	LYS	1	0.901	0.954	39.926	0.178	0.178	0.000	0.000	0.000	0.000
434	D	460	SER	0	-0.042	-0.039	45.011	0.004	0.004	0.000	0.000	0.000	0.000
435	D	461	THR	0	-0.054	-0.026	47.880	0.005	0.005	0.000	0.000	0.000	0.000
436	D	462	SER	0	-0.052	-0.043	45.372	0.002	0.002	0.000	0.000	0.000	0.000
437	D	463	ARG	1	0.854	0.904	47.028	0.105	0.105	0.000	0.000	0.000	0.000
438	D	464	GLY	0	0.043	0.023	44.593	0.001	0.001	0.000	0.000	0.000	0.000
439	D	465	TYR	0	-0.030	-0.019	42.634	-0.008	-0.008	0.000	0.000	0.000	0.000
440	D	466	ALA	0	0.013	0.018	41.396	-0.006	-0.006	0.000	0.000	0.000	0.000
441	D	467	SER	0	-0.021	0.006	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
442	D	468	LEU	0	-0.021	-0.021	37.328	0.000	0.000	0.000	0.000	0.000	0.000
443	D	469	ASP	-1	-0.823	-0.924	31.114	-0.292	-0.292	0.000	0.000	0.000	0.000
444	D	470	TYR	0	-0.032	-0.048	33.531	0.011	0.011	0.000	0.000	0.000	0.000
445	D	471	ASN	0	0.031	0.016	31.135	-0.015	-0.015	0.000	0.000	0.000	0.000
446	D	472	PHE	0	-0.008	-0.018	32.769	0.016	0.016	0.000	0.000	0.000	0.000
447	D	473	LYS	1	0.807	0.917	33.414	0.191	0.191	0.000	0.000	0.000	0.000
448	D	474	ARG	1	0.803	0.865	35.680	0.152	0.152	0.000	0.000	0.000	0.000
449	D	475	PHE	0	0.053	0.036	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
450	D	476	GLN	0	0.011	-0.008	40.738	-0.003	-0.003	0.000	0.000	0.000	0.000
451	D	477	ALA	0	-0.013	0.003	44.067	0.001	0.001	0.000	0.000	0.000	0.000
452	D	478	SER	0	-0.030	-0.031	47.703	0.002	0.002	0.000	0.000	0.000	0.000
453	D	479	ASP	-1	-0.823	-0.886	49.703	-0.079	-0.079	0.000	0.000	0.000	0.000
454	D	480	MET	0	-0.067	-0.017	49.120	0.001	0.001	0.000	0.000	0.000	0.000
455	D	481	VAL	0	-0.040	-0.027	52.170	0.004	0.004	0.000	0.000	0.000	0.000
456	D	482	ARG	1	0.794	0.882	53.559	0.080	0.080	0.000	0.000	0.000	0.000
457	D	483	VAL	0	-0.026	-0.017	54.451	0.004	0.004	0.000	0.000	0.000	0.000
458	D	484	ASP	-1	-0.761	-0.836	55.516	-0.080	-0.080	0.000	0.000	0.000	0.000
459	D	485	VAL	0	0.049	0.018	56.442	0.002	0.002	0.000	0.000	0.000	0.000
460	D	486	LEU	0	-0.046	-0.012	58.777	0.000	0.000	0.000	0.000	0.000	0.000
461	D	487	ILE	0	0.015	0.000	60.705	0.001	0.001	0.000	0.000	0.000	0.000
462	D	488	ASN	0	-0.045	-0.034	63.421	0.000	0.000	0.000	0.000	0.000	0.000
463	D	489	GLY	0	-0.032	-0.008	65.876	0.002	0.002	0.000	0.000	0.000	0.000
464	D	490	GLU	-1	-0.820	-0.866	61.340	-0.064	-0.064	0.000	0.000	0.000	0.000
465	D	491	ARG	1	0.823	0.882	57.959	0.071	0.071	0.000	0.000	0.000	0.000
466	D	492	VAL	0	0.017	0.007	55.057	0.000	0.000	0.000	0.000	0.000	0.000
467	D	493	ASP	-1	-0.819	-0.942	53.054	-0.083	-0.083	0.000	0.000	0.000	0.000
468	D	494	ALA	0	0.021	0.028	50.540	-0.003	-0.003	0.000	0.000	0.000	0.000
469	D	495	LEU	0	-0.044	-0.036	50.607	-0.004	-0.004	0.000	0.000	0.000	0.000
470	D	496	ALA	0	-0.034	0.002	53.053	0.001	0.001	0.000	0.000	0.000	0.000
471	D	497	LEU	0	0.020	0.004	50.714	-0.004	-0.004	0.000	0.000	0.000	0.000
472	D	498	ILE	0	-0.012	-0.006	48.195	0.005	0.005	0.000	0.000	0.000	0.000
473	D	499	THR	0	0.006	0.003	49.586	-0.004	-0.004	0.000	0.000	0.000	0.000
474	D	500	HIS	0	0.081	0.041	51.312	0.002	0.002	0.000	0.000	0.000	0.000
475	D	501	ARG	1	0.884	0.914	52.999	0.078	0.078	0.000	0.000	0.000	0.000
476	D	502	ASP	-1	-0.858	-0.909	56.107	-0.081	-0.081	0.000	0.000	0.000	0.000
477	D	503	ASN	0	-0.039	-0.025	55.472	0.001	0.001	0.000	0.000	0.000	0.000
478	D	504	SER	0	-0.032	-0.015	56.065	-0.001	-0.001	0.000	0.000	0.000	0.000
479	D	505	GLN	0	0.001	-0.021	57.004	-0.001	-0.001	0.000	0.000	0.000	0.000
480	D	506	ASN	0	-0.024	-0.015	57.614	0.004	0.004	0.000	0.000	0.000	0.000
481	D	507	ARG	1	0.899	0.927	50.732	0.103	0.103	0.000	0.000	0.000	0.000
482	D	508	GLY	0	0.011	0.014	56.267	-0.001	-0.001	0.000	0.000	0.000	0.000
483	D	509	ARG	1	0.808	0.877	58.782	0.081	0.081	0.000	0.000	0.000	0.000
484	D	510	GLU	-1	-0.847	-0.925	55.190	-0.090	-0.090	0.000	0.000	0.000	0.000
485	D	511	LEU	0	0.020	0.019	54.367	0.000	0.000	0.000	0.000	0.000	0.000
486	D	512	VAL	0	-0.042	-0.024	57.198	0.001	0.001	0.000	0.000	0.000	0.000
487	D	513	GLU	-1	-0.869	-0.931	60.177	-0.069	-0.069	0.000	0.000	0.000	0.000
488	D	514	LYS	1	0.930	0.969	51.161	0.106	0.106	0.000	0.000	0.000	0.000
489	D	515	MET	0	-0.008	-0.011	56.646	-0.001	-0.001	0.000	0.000	0.000	0.000
490	D	516	LYS	1	0.738	0.849	59.090	0.073	0.073	0.000	0.000	0.000	0.000
491	D	517	ASP	-1	-0.940	-0.957	58.285	-0.079	-0.079	0.000	0.000	0.000	0.000
492	D	518	LEU	0	-0.023	-0.010	54.118	0.000	0.000	0.000	0.000	0.000	0.000
493	D	519	ILE	0	-0.034	-0.002	58.429	0.001	0.001	0.000	0.000	0.000	0.000
494	D	520	PRO	0	0.050	0.036	61.694	0.002	0.002	0.000	0.000	0.000	0.000
495	D	521	ARG	1	0.819	0.876	64.494	0.057	0.057	0.000	0.000	0.000	0.000
496	D	522	GLN	0	0.055	0.017	64.124	0.001	0.001	0.000	0.000	0.000	0.000
497	D	523	GLN	0	-0.035	-0.020	69.146	0.002	0.002	0.000	0.000	0.000	0.000
498	D	524	PHE	0	0.014	0.000	70.454	0.002	0.002	0.000	0.000	0.000	0.000
499	D	525	ASP	-1	-0.789	-0.893	70.393	-0.054	-0.054	0.000	0.000	0.000	0.000
500	D	526	ILE	0	0.006	0.016	64.509	0.000	0.000	0.000	0.000	0.000	0.000
501	D	527	ALA	0	-0.039	-0.015	67.210	-0.001	-0.001	0.000	0.000	0.000	0.000
502	D	528	ILE	0	0.039	0.027	61.584	0.000	0.000	0.000	0.000	0.000	0.000
503	D	529	GLN	0	0.026	0.002	63.302	0.003	0.003	0.000	0.000	0.000	0.000
504	D	530	ALA	0	0.060	0.037	59.596	-0.002	-0.002	0.000	0.000	0.000	0.000
505	D	531	ALA	0	-0.038	-0.024	60.422	0.003	0.003	0.000	0.000	0.000	0.000
506	D	532	ILE	0	0.053	0.041	58.742	-0.003	-0.003	0.000	0.000	0.000	0.000
507	D	533	GLY	0	0.017	0.008	60.171	0.002	0.002	0.000	0.000	0.000	0.000
508	D	534	THR	0	-0.032	-0.037	61.912	-0.001	-0.001	0.000	0.000	0.000	0.000
509	D	535	HIS	0	-0.011	0.008	64.700	0.002	0.002	0.000	0.000	0.000	0.000
510	D	536	ILE	0	-0.002	-0.011	64.224	-0.002	-0.002	0.000	0.000	0.000	0.000
511	D	537	ILE	0	-0.010	0.018	59.812	0.002	0.002	0.000	0.000	0.000	0.000
512	D	538	ALA	0	0.030	0.031	62.542	0.001	0.001	0.000	0.000	0.000	0.000
513	D	539	ARG	1	0.880	0.922	64.647	0.058	0.058	0.000	0.000	0.000	0.000
514	D	540	SER	0	0.029	0.027	65.790	0.001	0.001	0.000	0.000	0.000	0.000
515	D	541	THR	0	-0.055	-0.045	67.218	0.000	0.000	0.000	0.000	0.000	0.000
516	D	542	VAL	0	0.050	0.047	64.932	0.001	0.001	0.000	0.000	0.000	0.000
517	D	543	LYS	1	0.834	0.919	68.305	0.054	0.054	0.000	0.000	0.000	0.000
518	D	544	GLN	0	0.027	0.029	71.321	-0.001	-0.001	0.000	0.000	0.000	0.000
519	D	545	LEU	0	-0.030	-0.006	70.904	0.001	0.001	0.000	0.000	0.000	0.000
520	D	546	ARG	1	0.932	0.973	74.234	0.047	0.047	0.000	0.000	0.000	0.000
521	D	547	LYS	1	1.014	0.989	76.850	0.039	0.039	0.000	0.000	0.000	0.000
522	D	548	ASN	0	0.010	-0.013	77.479	0.001	0.001	0.000	0.000	0.000	0.000
523	D	549	VAL	0	-0.048	0.001	73.326	0.000	0.000	0.000	0.000	0.000	0.000
524	D	550	LEU	0	0.060	0.034	70.197	0.000	0.000	0.000	0.000	0.000	0.000
525	D	551	ALA	0	0.047	0.026	66.971	0.000	0.000	0.000	0.000	0.000	0.000
526	D	552	LYS	1	0.841	0.907	66.009	0.057	0.057	0.000	0.000	0.000	0.000
527	D	553	CYS	0	0.069	0.036	61.129	0.001	0.001	0.000	0.000	0.000	0.000
528	D	554	TYR	0	-0.004	0.003	60.497	0.003	0.003	0.000	0.000	0.000	0.000
529	D	555	GLY	0	0.041	0.032	57.112	-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)