FMO DATABASE

FMODB ID: R4VK8

Calculation Name: 4O4U-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4O4U

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	512
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9593740.720515
FMO2-HF: Nuclear repulsion	9397042.38046
FMO2-HF: Total energy	-196698.340054
FMO2-MP2: Total energy	-197276.822743

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:25:GLU)

Summations of interaction energy for fragment #1(D:25:GLU)

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.
-27.098	-22.118	0.184	-2.202	-2.961	-0.003

Interaction energy analysis for fragmet #1(D:25:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.110 / q_NPA : -0.066

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	27	LYS	1	0.916	0.966	3.879	2.388	4.643	-0.022	-1.173	-1.060	-0.003
511	D	536	LYS	1	0.911	0.938	3.401	-28.447	-27.218	0.033	-0.499	-0.762	0.003
512	D	537	LYS	0	0.099	0.066	2.952	-9.093	-7.597	0.173	-0.530	-1.139	-0.003
4	D	28	ASP	-1	-0.726	-0.838	6.748	-3.835	-3.835	0.000	0.000	0.000	0.000
5	D	29	VAL	0	-0.060	-0.028	10.383	-0.175	-0.175	0.000	0.000	0.000	0.000
6	D	30	GLU	-1	-0.949	-0.971	12.782	-3.493	-3.493	0.000	0.000	0.000	0.000
7	D	31	THR	0	-0.032	-0.028	14.999	0.441	0.441	0.000	0.000	0.000	0.000
8	D	32	ASP	-1	-0.951	-0.958	18.516	-1.106	-1.106	0.000	0.000	0.000	0.000
9	D	33	LYS	1	0.938	0.962	22.031	1.435	1.435	0.000	0.000	0.000	0.000
10	D	34	LYS	1	0.787	0.891	23.106	0.869	0.869	0.000	0.000	0.000	0.000
11	D	35	VAL	0	-0.006	0.002	25.942	-0.020	-0.020	0.000	0.000	0.000	0.000
12	D	36	LYS	1	0.940	0.967	29.281	0.956	0.956	0.000	0.000	0.000	0.000
13	D	37	GLU	-1	-0.904	-0.950	31.571	-0.506	-0.506	0.000	0.000	0.000	0.000
14	D	38	GLN	0	-0.045	-0.029	35.166	-0.005	-0.005	0.000	0.000	0.000	0.000
15	D	39	LEU	0	-0.020	-0.014	38.097	0.023	0.023	0.000	0.000	0.000	0.000
16	D	40	GLY	0	0.059	0.020	40.674	0.023	0.023	0.000	0.000	0.000	0.000
17	D	41	GLU	-1	-0.917	-0.959	43.503	-0.334	-0.334	0.000	0.000	0.000	0.000
18	D	42	LEU	0	0.021	0.005	45.544	0.005	0.005	0.000	0.000	0.000	0.000
19	D	43	MET	0	-0.083	-0.037	42.767	0.024	0.024	0.000	0.000	0.000	0.000
20	D	44	GLU	-1	-0.785	-0.870	39.827	-0.489	-0.489	0.000	0.000	0.000	0.000
21	D	45	PRO	0	-0.040	0.015	38.913	0.028	0.028	0.000	0.000	0.000	0.000
22	D	46	ALA	0	0.022	0.005	42.044	-0.018	-0.018	0.000	0.000	0.000	0.000
23	D	47	LEU	0	0.019	0.002	43.383	0.016	0.016	0.000	0.000	0.000	0.000
24	D	48	GLY	0	0.014	0.005	45.871	0.023	0.023	0.000	0.000	0.000	0.000
25	D	49	TYR	0	-0.049	-0.035	45.324	-0.015	-0.015	0.000	0.000	0.000	0.000
26	D	50	VAL	0	-0.010	-0.005	51.231	0.018	0.018	0.000	0.000	0.000	0.000
27	D	51	VAL	0	0.007	0.018	54.893	-0.012	-0.012	0.000	0.000	0.000	0.000
28	D	52	LYS	1	0.862	0.921	57.467	0.191	0.191	0.000	0.000	0.000	0.000
29	D	53	VAL	0	-0.025	-0.012	60.898	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	54	PRO	0	0.005	0.007	62.721	0.001	0.001	0.000	0.000	0.000	0.000
31	D	55	VAL	0	0.001	-0.004	65.185	0.009	0.009	0.000	0.000	0.000	0.000
32	D	56	SER	0	-0.021	0.011	68.696	-0.008	-0.008	0.000	0.000	0.000	0.000
33	D	57	GLN	0	0.028	0.001	69.238	0.008	0.008	0.000	0.000	0.000	0.000
34	D	58	SER	0	0.025	0.001	71.974	0.005	0.005	0.000	0.000	0.000	0.000
35	D	59	GLY	0	-0.002	0.010	73.910	-0.005	-0.005	0.000	0.000	0.000	0.000
36	D	60	VAL	0	-0.023	-0.003	68.762	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	61	LYS	1	0.966	0.978	71.692	0.149	0.149	0.000	0.000	0.000	0.000
38	D	62	ARG	1	0.805	0.865	61.826	0.193	0.193	0.000	0.000	0.000	0.000
39	D	63	THR	0	-0.028	-0.017	64.302	-0.008	-0.008	0.000	0.000	0.000	0.000
40	D	64	GLU	-1	-0.843	-0.910	58.758	-0.226	-0.226	0.000	0.000	0.000	0.000
41	D	65	ILE	0	-0.021	-0.015	57.105	0.001	0.001	0.000	0.000	0.000	0.000
42	D	66	SER	0	-0.022	-0.003	57.760	-0.006	-0.006	0.000	0.000	0.000	0.000
43	D	67	ASN	0	-0.021	-0.025	51.126	0.018	0.018	0.000	0.000	0.000	0.000
44	D	68	PRO	0	-0.049	-0.023	51.364	0.003	0.003	0.000	0.000	0.000	0.000
45	D	69	GLU	-1	-0.859	-0.907	51.186	-0.257	-0.257	0.000	0.000	0.000	0.000
46	D	70	ALA	0	0.018	0.000	47.009	0.012	0.012	0.000	0.000	0.000	0.000
47	D	71	ILE	0	-0.059	-0.025	48.929	0.003	0.003	0.000	0.000	0.000	0.000
48	D	72	THR	0	0.006	-0.006	45.697	0.001	0.001	0.000	0.000	0.000	0.000
49	D	73	ASP	-1	-0.852	-0.933	47.247	-0.195	-0.195	0.000	0.000	0.000	0.000
50	D	74	GLU	-1	-0.899	-0.957	44.430	-0.223	-0.223	0.000	0.000	0.000	0.000
51	D	75	ASP	-1	-0.810	-0.893	48.940	-0.122	-0.122	0.000	0.000	0.000	0.000
52	D	76	LEU	0	-0.050	-0.016	50.057	-0.004	-0.004	0.000	0.000	0.000	0.000
53	D	77	ASN	0	-0.055	-0.044	53.293	0.012	0.012	0.000	0.000	0.000	0.000
54	D	78	LYS	1	0.866	0.953	55.101	0.184	0.184	0.000	0.000	0.000	0.000
55	D	79	ILE	0	0.008	0.011	56.049	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	80	PRO	0	-0.008	-0.016	54.837	-0.004	-0.004	0.000	0.000	0.000	0.000
57	D	81	ASN	0	-0.038	-0.022	56.864	0.006	0.006	0.000	0.000	0.000	0.000
58	D	82	TYR	0	0.058	0.028	59.815	0.005	0.005	0.000	0.000	0.000	0.000
59	D	83	GLU	-1	-0.827	-0.918	59.834	-0.167	-0.167	0.000	0.000	0.000	0.000
60	D	84	ILE	0	-0.007	0.009	60.220	0.004	0.004	0.000	0.000	0.000	0.000
61	D	85	ILE	0	-0.002	0.005	64.317	0.004	0.004	0.000	0.000	0.000	0.000
62	D	86	LYS	1	0.944	0.983	66.354	0.117	0.117	0.000	0.000	0.000	0.000
63	D	87	GLY	0	0.006	-0.002	67.618	0.005	0.005	0.000	0.000	0.000	0.000
64	D	88	VAL	0	-0.019	-0.004	68.371	0.002	0.002	0.000	0.000	0.000	0.000
65	D	89	ALA	0	0.006	0.000	70.475	0.004	0.004	0.000	0.000	0.000	0.000
66	D	90	TYR	0	-0.001	0.012	72.229	0.005	0.005	0.000	0.000	0.000	0.000
67	D	91	PRO	0	-0.038	-0.019	73.310	0.004	0.004	0.000	0.000	0.000	0.000
68	D	92	ASN	0	-0.092	-0.060	74.380	0.002	0.002	0.000	0.000	0.000	0.000
69	D	93	TYR	0	-0.047	-0.021	77.173	0.002	0.002	0.000	0.000	0.000	0.000
70	D	94	GLY	0	0.038	0.030	74.457	0.003	0.003	0.000	0.000	0.000	0.000
71	D	95	GLU	-1	-0.944	-0.971	73.513	-0.081	-0.081	0.000	0.000	0.000	0.000
72	D	96	LEU	0	-0.065	-0.040	66.858	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	97	VAL	0	0.034	0.023	68.384	0.004	0.004	0.000	0.000	0.000	0.000
74	D	98	ASP	-1	-0.945	-0.989	63.549	-0.110	-0.110	0.000	0.000	0.000	0.000
75	D	99	LYS	1	0.826	0.918	61.465	0.099	0.099	0.000	0.000	0.000	0.000
76	D	100	THR	0	0.048	-0.002	57.775	-0.010	-0.010	0.000	0.000	0.000	0.000
77	D	101	ALA	0	0.048	0.026	57.472	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	102	ALA	0	0.025	0.011	57.375	0.003	0.003	0.000	0.000	0.000	0.000
79	D	103	GLU	-1	-0.902	-0.954	58.249	-0.067	-0.067	0.000	0.000	0.000	0.000
80	D	104	THR	0	-0.072	-0.031	56.855	0.011	0.011	0.000	0.000	0.000	0.000
81	D	105	MET	0	-0.060	0.000	53.207	0.012	0.012	0.000	0.000	0.000	0.000
82	D	106	LYS	1	0.921	0.951	48.680	0.039	0.039	0.000	0.000	0.000	0.000
83	D	107	TYR	0	-0.069	-0.051	46.408	0.000	0.000	0.000	0.000	0.000	0.000
84	D	108	VAL	0	0.004	0.005	48.530	-0.018	-0.018	0.000	0.000	0.000	0.000
85	D	109	ARG	1	0.831	0.921	50.918	0.109	0.109	0.000	0.000	0.000	0.000
86	D	110	SER	0	0.034	0.020	53.600	-0.011	-0.011	0.000	0.000	0.000	0.000
87	D	111	GLY	0	-0.011	0.016	56.054	0.010	0.010	0.000	0.000	0.000	0.000
88	D	112	TYR	0	-0.028	-0.018	59.491	-0.009	-0.009	0.000	0.000	0.000	0.000
89	D	113	VAL	0	0.033	0.019	61.897	0.006	0.006	0.000	0.000	0.000	0.000
90	D	114	ILE	0	-0.020	-0.013	64.270	-0.008	-0.008	0.000	0.000	0.000	0.000
91	D	115	ASP	-1	-0.754	-0.861	67.499	-0.105	-0.105	0.000	0.000	0.000	0.000
92	D	116	VAL	0	-0.033	-0.014	71.028	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	117	TYR	0	-0.041	-0.026	73.512	0.004	0.004	0.000	0.000	0.000	0.000
94	D	118	HIS	0	-0.077	-0.038	71.619	0.001	0.001	0.000	0.000	0.000	0.000
95	D	119	SER	0	-0.007	-0.009	74.233	0.003	0.003	0.000	0.000	0.000	0.000
96	D	120	GLY	0	-0.029	-0.009	75.812	-0.003	-0.003	0.000	0.000	0.000	0.000
97	D	121	THR	0	-0.037	-0.033	72.712	0.001	0.001	0.000	0.000	0.000	0.000
98	D	122	ARG	1	0.884	0.962	71.279	0.112	0.112	0.000	0.000	0.000	0.000
99	D	123	ASP	-1	-0.774	-0.887	65.734	-0.168	-0.168	0.000	0.000	0.000	0.000
100	D	124	LYS	1	0.841	0.909	67.817	0.126	0.126	0.000	0.000	0.000	0.000
101	D	125	GLY	0	0.051	0.002	65.374	0.007	0.007	0.000	0.000	0.000	0.000
102	D	126	TYR	0	-0.003	0.004	59.586	-0.011	-0.011	0.000	0.000	0.000	0.000
103	D	127	VAL	0	0.009	-0.001	58.223	0.010	0.010	0.000	0.000	0.000	0.000
104	D	128	PHE	0	-0.006	-0.012	54.893	-0.013	-0.013	0.000	0.000	0.000	0.000
105	D	129	TYR	0	0.043	0.016	47.452	0.013	0.013	0.000	0.000	0.000	0.000
106	D	130	LYS	1	0.797	0.885	50.168	0.168	0.168	0.000	0.000	0.000	0.000
107	D	131	GLY	0	0.038	0.013	48.137	0.018	0.018	0.000	0.000	0.000	0.000
108	D	132	ILE	0	0.022	0.020	46.069	-0.016	-0.016	0.000	0.000	0.000	0.000
109	D	133	THR	0	-0.035	-0.023	41.497	0.017	0.017	0.000	0.000	0.000	0.000
110	D	134	PRO	0	0.033	0.024	39.805	0.019	0.019	0.000	0.000	0.000	0.000
111	D	135	SER	0	-0.044	-0.034	39.403	-0.007	-0.007	0.000	0.000	0.000	0.000
112	D	136	LYS	1	0.834	0.912	33.988	0.210	0.210	0.000	0.000	0.000	0.000
113	D	137	GLU	-1	-0.838	-0.903	34.390	0.040	0.040	0.000	0.000	0.000	0.000
114	D	138	LEU	0	-0.013	-0.006	36.373	-0.018	-0.018	0.000	0.000	0.000	0.000
115	D	139	PRO	0	0.013	0.002	37.726	0.028	0.028	0.000	0.000	0.000	0.000
116	D	140	GLN	0	-0.012	0.000	33.831	-0.008	-0.008	0.000	0.000	0.000	0.000
117	D	141	GLY	0	0.012	-0.004	38.633	0.022	0.022	0.000	0.000	0.000	0.000
118	D	142	PRO	0	-0.038	-0.010	41.010	-0.010	-0.010	0.000	0.000	0.000	0.000
119	D	143	ALA	0	0.002	0.000	44.092	-0.010	-0.010	0.000	0.000	0.000	0.000
120	D	144	LEU	0	0.001	0.016	44.617	0.006	0.006	0.000	0.000	0.000	0.000
121	D	145	THR	0	-0.028	-0.021	47.089	-0.016	-0.016	0.000	0.000	0.000	0.000
122	D	146	TYR	0	-0.031	-0.037	44.858	0.009	0.009	0.000	0.000	0.000	0.000
123	D	147	GLN	0	-0.027	-0.031	51.142	-0.003	-0.003	0.000	0.000	0.000	0.000
124	D	148	GLY	0	0.030	0.013	54.704	0.000	0.000	0.000	0.000	0.000	0.000
125	D	149	GLU	-1	-0.911	-0.940	56.689	-0.067	-0.067	0.000	0.000	0.000	0.000
126	D	150	TRP	0	-0.071	-0.043	56.855	-0.011	-0.011	0.000	0.000	0.000	0.000
127	D	151	ASP	-1	-0.777	-0.843	58.568	-0.097	-0.097	0.000	0.000	0.000	0.000
128	D	152	PHE	0	0.022	-0.001	59.138	-0.007	-0.007	0.000	0.000	0.000	0.000
129	D	153	THR	0	0.031	0.010	60.637	0.007	0.007	0.000	0.000	0.000	0.000
130	D	154	SER	0	-0.071	-0.025	61.814	-0.004	-0.004	0.000	0.000	0.000	0.000
131	D	155	ASP	-1	-0.769	-0.875	63.874	-0.173	-0.173	0.000	0.000	0.000	0.000
132	D	156	ALA	0	-0.030	0.029	64.857	0.009	0.009	0.000	0.000	0.000	0.000
133	D	157	ASN	0	0.014	-0.006	67.411	-0.003	-0.003	0.000	0.000	0.000	0.000
134	D	158	LEU	0	0.023	-0.010	70.123	0.007	0.007	0.000	0.000	0.000	0.000
135	D	159	ASN	0	-0.056	-0.020	70.692	0.006	0.006	0.000	0.000	0.000	0.000
136	D	160	ASN	0	0.018	-0.001	74.152	0.003	0.003	0.000	0.000	0.000	0.000
137	D	161	GLU	-1	-0.875	-0.939	73.717	-0.126	-0.126	0.000	0.000	0.000	0.000
138	D	162	GLU	-1	-0.771	-0.838	68.437	-0.137	-0.137	0.000	0.000	0.000	0.000
139	D	163	GLY	0	-0.050	-0.029	72.435	0.004	0.004	0.000	0.000	0.000	0.000
140	D	164	ARG	1	0.845	0.916	66.142	0.142	0.142	0.000	0.000	0.000	0.000
141	D	165	PRO	0	0.002	0.007	73.266	0.001	0.001	0.000	0.000	0.000	0.000
142	D	166	THR	0	-0.063	-0.041	76.305	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	167	TYR	0	0.017	-0.002	78.934	0.002	0.002	0.000	0.000	0.000	0.000
144	D	168	LEU	0	0.060	0.041	75.166	0.003	0.003	0.000	0.000	0.000	0.000
145	D	169	ASN	0	0.012	0.007	77.958	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	170	ASP	-1	-0.833	-0.905	79.021	-0.055	-0.055	0.000	0.000	0.000	0.000
147	D	171	ASP	-1	-0.858	-0.907	74.276	-0.065	-0.065	0.000	0.000	0.000	0.000
148	D	172	TYR	0	0.048	0.006	69.577	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	173	TYR	0	0.013	-0.002	72.980	0.004	0.004	0.000	0.000	0.000	0.000
150	D	174	THR	0	0.017	0.028	73.163	0.001	0.001	0.000	0.000	0.000	0.000
151	D	175	THR	0	-0.011	-0.013	76.268	0.001	0.001	0.000	0.000	0.000	0.000
152	D	176	ALA	0	-0.011	-0.025	76.344	-0.003	-0.003	0.000	0.000	0.000	0.000
153	D	177	ILE	0	0.038	0.037	71.888	-0.005	-0.005	0.000	0.000	0.000	0.000
154	D	178	GLY	0	0.079	0.039	69.811	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	179	LYS	1	0.833	0.950	70.312	0.109	0.109	0.000	0.000	0.000	0.000
156	D	180	ARG	1	0.879	0.924	72.078	0.133	0.133	0.000	0.000	0.000	0.000
157	D	181	ALA	0	0.051	0.014	69.625	-0.006	-0.006	0.000	0.000	0.000	0.000
158	D	182	GLY	0	0.004	0.025	66.452	0.004	0.004	0.000	0.000	0.000	0.000
159	D	183	LEU	0	-0.051	-0.022	67.468	0.005	0.005	0.000	0.000	0.000	0.000
160	D	184	VAL	0	-0.002	-0.012	64.158	-0.006	-0.006	0.000	0.000	0.000	0.000
161	D	185	SER	0	-0.035	-0.041	63.265	0.004	0.004	0.000	0.000	0.000	0.000
162	D	186	GLY	0	0.008	0.001	65.819	0.007	0.007	0.000	0.000	0.000	0.000
163	D	187	ASP	-1	-0.810	-0.879	67.955	-0.108	-0.108	0.000	0.000	0.000	0.000
164	D	188	ALA	0	-0.026	-0.015	69.045	0.004	0.004	0.000	0.000	0.000	0.000
165	D	189	LYS	1	0.868	0.928	71.003	0.068	0.068	0.000	0.000	0.000	0.000
166	D	190	PRO	0	0.035	0.013	70.457	0.003	0.003	0.000	0.000	0.000	0.000
167	D	191	SER	0	-0.015	-0.009	71.661	0.003	0.003	0.000	0.000	0.000	0.000
168	D	192	LYS	1	0.823	0.907	73.425	0.063	0.063	0.000	0.000	0.000	0.000
169	D	193	HIS	1	0.761	0.848	68.750	0.074	0.074	0.000	0.000	0.000	0.000
170	D	194	LYS	1	0.940	0.958	65.928	0.062	0.062	0.000	0.000	0.000	0.000
171	D	195	TYR	0	0.039	0.038	62.165	0.003	0.003	0.000	0.000	0.000	0.000
172	D	196	THR	0	0.052	0.034	60.479	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	197	SER	0	-0.038	-0.040	55.339	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	198	GLN	0	-0.004	0.004	54.531	0.006	0.006	0.000	0.000	0.000	0.000
175	D	199	PHE	0	0.032	-0.002	49.480	-0.006	-0.006	0.000	0.000	0.000	0.000
176	D	200	LYS	1	0.897	0.968	46.877	0.049	0.049	0.000	0.000	0.000	0.000
177	D	201	VAL	0	0.014	-0.002	43.292	-0.011	-0.011	0.000	0.000	0.000	0.000
178	D	202	ASP	-1	-0.810	-0.891	41.638	0.012	0.012	0.000	0.000	0.000	0.000
179	D	203	PHE	0	0.021	0.003	38.517	-0.021	-0.021	0.000	0.000	0.000	0.000
180	D	204	ALA	0	-0.023	-0.003	37.016	-0.009	-0.009	0.000	0.000	0.000	0.000
181	D	205	THR	0	-0.073	-0.082	36.737	-0.023	-0.023	0.000	0.000	0.000	0.000
182	D	206	LYS	1	0.931	0.982	34.405	0.100	0.100	0.000	0.000	0.000	0.000
183	D	207	LYS	1	0.894	0.942	39.030	0.149	0.149	0.000	0.000	0.000	0.000
184	D	208	MET	0	-0.028	0.004	42.693	0.020	0.020	0.000	0.000	0.000	0.000
185	D	209	THR	0	-0.012	-0.004	45.674	-0.006	-0.006	0.000	0.000	0.000	0.000
186	D	210	GLY	0	0.021	-0.008	49.224	0.012	0.012	0.000	0.000	0.000	0.000
187	D	211	LYS	1	0.904	0.964	52.513	0.046	0.046	0.000	0.000	0.000	0.000
188	D	212	LEU	0	0.029	0.030	54.812	0.003	0.003	0.000	0.000	0.000	0.000
189	D	213	SER	0	0.027	0.012	58.151	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	214	ASP	-1	-0.764	-0.874	61.758	-0.079	-0.079	0.000	0.000	0.000	0.000
191	D	215	LYS	1	0.839	0.924	65.343	0.050	0.050	0.000	0.000	0.000	0.000
192	D	216	GLU	-1	-0.921	-0.954	65.435	-0.026	-0.026	0.000	0.000	0.000	0.000
193	D	217	LYS	1	0.811	0.906	65.223	0.080	0.080	0.000	0.000	0.000	0.000
194	D	218	THR	0	-0.008	-0.020	59.476	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	219	ILE	0	-0.052	-0.017	61.298	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	220	TYR	0	0.055	0.024	56.660	-0.004	-0.004	0.000	0.000	0.000	0.000
197	D	221	THR	0	-0.036	-0.007	54.868	0.011	0.011	0.000	0.000	0.000	0.000
198	D	222	VAL	0	-0.020	-0.005	51.168	-0.010	-0.010	0.000	0.000	0.000	0.000
199	D	223	ASN	0	-0.008	-0.016	48.144	0.023	0.023	0.000	0.000	0.000	0.000
200	D	224	ALA	0	0.001	0.002	44.950	-0.016	-0.016	0.000	0.000	0.000	0.000
201	D	225	ASP	-1	-0.835	-0.886	39.834	-0.194	-0.194	0.000	0.000	0.000	0.000
202	D	226	ILE	0	-0.031	-0.022	38.045	-0.019	-0.019	0.000	0.000	0.000	0.000
203	D	227	ARG	1	0.910	0.950	35.623	0.325	0.325	0.000	0.000	0.000	0.000
204	D	228	GLY	0	0.059	0.032	34.444	-0.010	-0.010	0.000	0.000	0.000	0.000
205	D	229	ASN	0	-0.066	-0.042	35.349	0.024	0.024	0.000	0.000	0.000	0.000
206	D	230	ARG	1	0.857	0.914	38.666	0.281	0.281	0.000	0.000	0.000	0.000
207	D	231	PHE	0	-0.005	-0.006	40.160	0.008	0.008	0.000	0.000	0.000	0.000
208	D	232	THR	0	0.015	0.010	41.476	0.000	0.000	0.000	0.000	0.000	0.000
209	D	233	GLY	0	0.003	-0.007	43.793	0.007	0.007	0.000	0.000	0.000	0.000
210	D	234	SER	0	-0.024	0.003	46.353	-0.003	-0.003	0.000	0.000	0.000	0.000
211	D	235	ALA	0	0.024	-0.002	50.089	0.013	0.013	0.000	0.000	0.000	0.000
212	D	236	THR	0	-0.053	-0.020	53.636	-0.006	-0.006	0.000	0.000	0.000	0.000
213	D	237	ALA	0	0.015	0.011	55.866	0.009	0.009	0.000	0.000	0.000	0.000
214	D	238	SER	0	-0.042	-0.043	59.458	0.001	0.001	0.000	0.000	0.000	0.000
215	D	239	ASP	-1	-0.836	-0.893	61.379	-0.085	-0.085	0.000	0.000	0.000	0.000
216	D	240	LYS	1	0.880	0.925	58.278	0.129	0.129	0.000	0.000	0.000	0.000
217	D	241	ASP	-1	-0.882	-0.918	64.347	-0.106	-0.106	0.000	0.000	0.000	0.000
218	D	242	LYS	1	0.876	0.914	65.957	0.145	0.145	0.000	0.000	0.000	0.000
219	D	243	GLY	0	0.040	0.033	68.775	0.003	0.003	0.000	0.000	0.000	0.000
220	D	244	LYS	1	0.862	0.928	72.498	0.105	0.105	0.000	0.000	0.000	0.000
221	D	245	GLY	0	0.029	0.015	74.995	0.005	0.005	0.000	0.000	0.000	0.000
222	D	246	ALA	0	-0.019	-0.031	75.614	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	247	SER	0	-0.026	-0.005	73.799	0.003	0.003	0.000	0.000	0.000	0.000
224	D	248	TYR	0	-0.077	-0.055	68.313	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	249	ASN	0	-0.007	-0.008	65.718	0.001	0.001	0.000	0.000	0.000	0.000
226	D	250	PHE	0	-0.024	-0.041	65.820	-0.006	-0.006	0.000	0.000	0.000	0.000
227	D	251	PHE	0	-0.016	-0.010	62.505	-0.005	-0.005	0.000	0.000	0.000	0.000
228	D	252	SER	0	0.002	0.016	62.494	0.000	0.000	0.000	0.000	0.000	0.000
229	D	253	VAL	0	-0.080	-0.020	58.712	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	254	ASP	-1	-0.760	-0.878	55.508	-0.147	-0.147	0.000	0.000	0.000	0.000
231	D	255	SER	0	-0.017	-0.032	52.949	-0.009	-0.009	0.000	0.000	0.000	0.000
232	D	256	GLN	0	-0.075	-0.048	48.997	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	257	SER	0	0.012	-0.005	48.318	-0.019	-0.019	0.000	0.000	0.000	0.000
234	D	258	LEU	0	-0.067	-0.023	47.644	0.004	0.004	0.000	0.000	0.000	0.000
235	D	259	GLU	-1	-0.781	-0.899	43.857	-0.285	-0.285	0.000	0.000	0.000	0.000
236	D	260	GLY	0	0.039	0.010	45.222	0.014	0.014	0.000	0.000	0.000	0.000
237	D	261	GLY	0	-0.011	0.009	43.307	-0.019	-0.019	0.000	0.000	0.000	0.000
238	D	262	PHE	0	-0.021	-0.024	41.156	0.021	0.021	0.000	0.000	0.000	0.000
239	D	263	TYR	0	-0.025	-0.011	42.605	-0.020	-0.020	0.000	0.000	0.000	0.000
240	D	264	GLY	0	0.033	0.023	44.184	0.019	0.019	0.000	0.000	0.000	0.000
241	D	265	PRO	0	-0.023	-0.020	40.643	-0.012	-0.012	0.000	0.000	0.000	0.000
242	D	266	LYS	1	0.865	0.927	38.399	-0.051	-0.051	0.000	0.000	0.000	0.000
243	D	267	ALA	0	0.039	0.034	41.074	0.012	0.012	0.000	0.000	0.000	0.000
244	D	268	GLU	-1	-0.803	-0.901	42.869	-0.029	-0.029	0.000	0.000	0.000	0.000
245	D	269	GLU	-1	-0.765	-0.875	46.301	-0.065	-0.065	0.000	0.000	0.000	0.000
246	D	270	MET	0	-0.040	-0.011	46.199	-0.008	-0.008	0.000	0.000	0.000	0.000
247	D	271	ALA	0	0.013	-0.002	47.655	0.011	0.011	0.000	0.000	0.000	0.000
248	D	272	GLY	0	0.028	0.008	47.958	-0.014	-0.014	0.000	0.000	0.000	0.000
249	D	273	LYS	1	0.841	0.947	47.493	0.277	0.277	0.000	0.000	0.000	0.000
250	D	274	PHE	0	-0.010	-0.010	50.668	-0.004	-0.004	0.000	0.000	0.000	0.000
251	D	275	VAL	0	0.032	0.018	52.630	0.008	0.008	0.000	0.000	0.000	0.000
252	D	276	ALA	0	0.005	0.025	54.377	-0.004	-0.004	0.000	0.000	0.000	0.000
253	D	277	ASP	-1	-0.750	-0.875	53.403	-0.232	-0.232	0.000	0.000	0.000	0.000
254	D	278	ASP	-1	-0.831	-0.883	55.828	-0.184	-0.184	0.000	0.000	0.000	0.000
255	D	279	LYS	1	0.852	0.925	55.461	0.252	0.252	0.000	0.000	0.000	0.000
256	D	280	SER	0	-0.052	-0.055	59.065	0.007	0.007	0.000	0.000	0.000	0.000
257	D	281	LEU	0	0.011	-0.007	59.534	0.009	0.009	0.000	0.000	0.000	0.000
258	D	282	PHE	0	0.019	0.014	53.541	-0.010	-0.010	0.000	0.000	0.000	0.000
259	D	283	ALA	0	0.025	0.001	56.366	0.012	0.012	0.000	0.000	0.000	0.000
260	D	284	VAL	0	-0.009	0.006	54.274	-0.011	-0.011	0.000	0.000	0.000	0.000
261	D	285	PHE	0	0.012	-0.009	49.723	0.013	0.013	0.000	0.000	0.000	0.000
262	D	286	SER	0	-0.002	-0.007	52.261	-0.007	-0.007	0.000	0.000	0.000	0.000
263	D	287	ALA	0	-0.026	-0.016	51.590	0.009	0.009	0.000	0.000	0.000	0.000
264	D	288	LYS	1	0.942	0.964	50.268	0.023	0.023	0.000	0.000	0.000	0.000
265	D	289	HIS	0	0.020	0.044	45.970	0.009	0.009	0.000	0.000	0.000	0.000
266	D	290	ASN	0	-0.041	-0.030	50.337	-0.006	-0.006	0.000	0.000	0.000	0.000
267	D	291	ALA	0	-0.006	0.003	47.723	0.011	0.011	0.000	0.000	0.000	0.000
268	D	292	SER	0	0.023	-0.003	48.988	-0.004	-0.004	0.000	0.000	0.000	0.000
269	D	293	ASN	0	-0.028	-0.015	45.453	0.008	0.008	0.000	0.000	0.000	0.000
270	D	294	VAL	0	-0.024	-0.010	42.126	0.004	0.004	0.000	0.000	0.000	0.000
271	D	295	ASN	0	0.033	0.029	38.754	0.007	0.007	0.000	0.000	0.000	0.000
272	D	296	THR	0	-0.037	-0.043	37.341	-0.013	-0.013	0.000	0.000	0.000	0.000
273	D	297	VAL	0	0.008	0.023	32.438	0.029	0.029	0.000	0.000	0.000	0.000
274	D	298	ARG	1	0.876	0.939	30.651	0.050	0.050	0.000	0.000	0.000	0.000
275	D	299	ILE	0	-0.024	-0.021	30.983	0.006	0.006	0.000	0.000	0.000	0.000
276	D	300	ILE	0	-0.005	0.006	30.762	-0.047	-0.047	0.000	0.000	0.000	0.000
277	D	301	ASP	-1	-0.761	-0.820	27.657	-0.111	-0.111	0.000	0.000	0.000	0.000
278	D	302	ALA	0	0.018	-0.018	30.251	-0.064	-0.064	0.000	0.000	0.000	0.000
279	D	303	SER	0	-0.001	0.017	30.440	0.053	0.053	0.000	0.000	0.000	0.000
280	D	304	LYS	1	0.976	0.984	31.410	0.303	0.303	0.000	0.000	0.000	0.000
281	D	305	ILE	0	-0.020	-0.010	29.240	0.057	0.057	0.000	0.000	0.000	0.000
282	D	306	ASP	-1	-0.785	-0.872	33.092	-0.334	-0.334	0.000	0.000	0.000	0.000
283	D	307	LEU	0	-0.041	-0.028	30.188	0.029	0.029	0.000	0.000	0.000	0.000
284	D	308	THR	0	-0.071	-0.045	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
285	D	309	ASN	0	-0.034	-0.025	37.939	0.041	0.041	0.000	0.000	0.000	0.000
286	D	310	PHE	0	0.016	0.016	31.985	0.031	0.031	0.000	0.000	0.000	0.000
287	D	311	SER	0	-0.005	-0.003	35.773	0.037	0.037	0.000	0.000	0.000	0.000
288	D	312	ILE	0	-0.019	-0.009	31.953	-0.031	-0.031	0.000	0.000	0.000	0.000
289	D	313	SER	0	-0.055	-0.030	35.485	0.021	0.021	0.000	0.000	0.000	0.000
290	D	314	GLU	-1	-0.821	-0.911	35.371	-0.201	-0.201	0.000	0.000	0.000	0.000
291	D	315	LEU	0	0.008	0.011	32.980	-0.012	-0.012	0.000	0.000	0.000	0.000
292	D	316	THR	0	0.017	0.014	36.895	0.028	0.028	0.000	0.000	0.000	0.000
293	D	317	ASN	0	-0.001	-0.017	32.676	-0.007	-0.007	0.000	0.000	0.000	0.000
294	D	318	PHE	0	0.048	0.006	36.121	0.038	0.038	0.000	0.000	0.000	0.000
295	D	319	GLY	0	0.004	-0.015	33.593	0.026	0.026	0.000	0.000	0.000	0.000
296	D	320	ASP	-1	-0.874	-0.922	30.183	-0.733	-0.733	0.000	0.000	0.000	0.000
297	D	321	ALA	0	-0.020	0.000	27.117	0.016	0.016	0.000	0.000	0.000	0.000
298	D	322	SER	0	0.008	0.000	26.794	-0.084	-0.084	0.000	0.000	0.000	0.000
299	D	323	VAL	0	0.012	0.018	28.680	-0.027	-0.027	0.000	0.000	0.000	0.000
300	D	324	LEU	0	0.005	0.025	31.645	0.040	0.040	0.000	0.000	0.000	0.000
301	D	325	ILE	0	-0.015	-0.013	33.594	0.001	0.001	0.000	0.000	0.000	0.000
302	D	326	ILE	0	-0.016	-0.005	35.949	0.019	0.019	0.000	0.000	0.000	0.000
303	D	327	ASP	-1	-0.864	-0.943	39.553	-0.334	-0.334	0.000	0.000	0.000	0.000
304	D	328	GLY	0	-0.002	-0.007	42.201	0.009	0.009	0.000	0.000	0.000	0.000
305	D	329	LYS	1	0.787	0.902	41.100	0.459	0.459	0.000	0.000	0.000	0.000
306	D	330	LYS	1	0.871	0.914	37.053	0.518	0.518	0.000	0.000	0.000	0.000
307	D	331	MET	0	-0.008	0.003	32.737	-0.003	-0.003	0.000	0.000	0.000	0.000
308	D	332	GLU	-1	-0.954	-0.970	31.513	-0.762	-0.762	0.000	0.000	0.000	0.000
309	D	333	LEU	0	-0.052	-0.028	27.622	-0.013	-0.013	0.000	0.000	0.000	0.000
310	D	334	ALA	0	-0.019	-0.005	26.342	-0.100	-0.100	0.000	0.000	0.000	0.000
311	D	335	GLY	0	0.017	-0.003	25.433	0.084	0.084	0.000	0.000	0.000	0.000
312	D	336	SER	0	-0.035	-0.014	23.811	-0.028	-0.028	0.000	0.000	0.000	0.000
313	D	337	GLU	-1	-0.947	-0.959	21.281	-1.969	-1.969	0.000	0.000	0.000	0.000
314	D	338	PHE	0	-0.008	-0.004	15.011	0.034	0.034	0.000	0.000	0.000	0.000
315	D	339	THR	0	0.022	0.001	19.268	0.093	0.093	0.000	0.000	0.000	0.000
316	D	340	ASN	0	-0.003	-0.003	22.216	0.013	0.013	0.000	0.000	0.000	0.000
317	D	341	LYS	1	0.952	0.981	25.844	0.970	0.970	0.000	0.000	0.000	0.000
318	D	342	HIS	0	0.010	0.018	28.569	-0.046	-0.046	0.000	0.000	0.000	0.000
319	D	343	THR	0	-0.041	-0.053	32.109	0.032	0.032	0.000	0.000	0.000	0.000
320	D	344	ILE	0	0.005	0.009	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
321	D	345	ASP	-1	-0.855	-0.912	39.016	-0.460	-0.460	0.000	0.000	0.000	0.000
322	D	346	ILE	0	0.064	0.018	40.366	0.013	0.013	0.000	0.000	0.000	0.000
323	D	347	ASN	0	0.021	0.012	43.624	0.008	0.008	0.000	0.000	0.000	0.000
324	D	348	GLY	0	-0.005	-0.003	46.629	0.015	0.015	0.000	0.000	0.000	0.000
325	D	349	LYS	1	0.851	0.943	43.460	0.335	0.335	0.000	0.000	0.000	0.000
326	D	350	LYS	1	0.963	0.989	39.493	0.565	0.565	0.000	0.000	0.000	0.000
327	D	351	MET	0	-0.004	0.004	37.399	0.027	0.027	0.000	0.000	0.000	0.000
328	D	352	VAL	0	-0.013	-0.009	33.193	-0.025	-0.025	0.000	0.000	0.000	0.000
329	D	353	ALA	0	0.022	0.009	30.674	0.029	0.029	0.000	0.000	0.000	0.000
330	D	354	VAL	0	-0.030	-0.017	25.388	-0.037	-0.037	0.000	0.000	0.000	0.000
331	D	355	ALA	0	0.018	0.017	25.717	0.045	0.045	0.000	0.000	0.000	0.000
332	D	356	CYS	0	-0.010	0.000	17.861	-0.006	-0.006	0.000	0.000	0.000	0.000
333	D	358	SER	0	0.065	0.036	18.565	0.017	0.017	0.000	0.000	0.000	0.000
334	D	359	ASN	0	-0.023	-0.023	13.234	0.398	0.398	0.000	0.000	0.000	0.000
335	D	360	LEU	0	-0.036	-0.007	16.777	0.049	0.049	0.000	0.000	0.000	0.000
336	D	361	GLU	-1	-0.843	-0.923	19.403	-1.350	-1.350	0.000	0.000	0.000	0.000
337	D	362	TYR	0	-0.033	-0.018	22.101	0.184	0.184	0.000	0.000	0.000	0.000
338	D	363	MET	0	-0.053	0.002	21.099	0.139	0.139	0.000	0.000	0.000	0.000
339	D	364	LYS	1	0.855	0.929	23.232	1.106	1.106	0.000	0.000	0.000	0.000
340	D	365	PHE	0	0.000	0.006	19.117	0.149	0.149	0.000	0.000	0.000	0.000
341	D	366	GLY	0	0.042	0.038	24.645	-0.127	-0.127	0.000	0.000	0.000	0.000
342	D	367	GLN	0	-0.024	-0.016	25.880	0.164	0.164	0.000	0.000	0.000	0.000
343	D	368	LEU	0	-0.018	-0.020	29.000	-0.038	-0.038	0.000	0.000	0.000	0.000
344	D	369	TRP	0	0.000	0.001	30.590	0.021	0.021	0.000	0.000	0.000	0.000
345	D	370	GLN	0	0.006	-0.007	35.882	-0.012	-0.012	0.000	0.000	0.000	0.000
346	D	371	GLN	0	-0.069	-0.050	38.449	0.016	0.016	0.000	0.000	0.000	0.000
347	D	372	THR	0	0.031	0.002	40.789	0.026	0.026	0.000	0.000	0.000	0.000
348	D	373	GLU	-1	-0.884	-0.949	42.620	-0.463	-0.463	0.000	0.000	0.000	0.000
349	D	374	GLY	0	-0.026	0.004	43.074	-0.019	-0.019	0.000	0.000	0.000	0.000
350	D	375	GLU	-1	-0.862	-0.937	35.822	-0.651	-0.651	0.000	0.000	0.000	0.000
351	D	376	LYS	1	0.937	0.970	38.790	0.415	0.415	0.000	0.000	0.000	0.000
352	D	377	GLN	0	-0.048	-0.015	40.108	0.021	0.021	0.000	0.000	0.000	0.000
353	D	378	VAL	0	0.004	0.008	35.150	-0.002	-0.002	0.000	0.000	0.000	0.000
354	D	379	LYS	1	0.829	0.903	38.491	0.336	0.336	0.000	0.000	0.000	0.000
355	D	380	ASP	-1	-0.791	-0.897	38.662	-0.355	-0.355	0.000	0.000	0.000	0.000
356	D	381	ASN	0	0.041	0.036	32.520	-0.051	-0.051	0.000	0.000	0.000	0.000
357	D	382	SER	0	-0.014	-0.014	33.372	0.061	0.061	0.000	0.000	0.000	0.000
358	D	383	LEU	0	-0.021	0.011	26.947	-0.060	-0.060	0.000	0.000	0.000	0.000
359	D	384	PHE	0	-0.032	-0.027	27.570	0.078	0.078	0.000	0.000	0.000	0.000
360	D	385	LEU	0	0.029	0.018	23.819	-0.077	-0.077	0.000	0.000	0.000	0.000
361	D	386	GLN	0	-0.074	-0.062	27.025	0.141	0.141	0.000	0.000	0.000	0.000
362	D	387	GLY	0	0.045	0.010	26.136	-0.098	-0.098	0.000	0.000	0.000	0.000
363	D	388	GLU	-1	-0.817	-0.901	26.759	-0.573	-0.573	0.000	0.000	0.000	0.000
364	D	389	ARG	1	0.765	0.868	26.198	0.019	0.019	0.000	0.000	0.000	0.000
365	D	390	THR	0	-0.033	-0.022	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
366	D	391	ALA	0	0.018	-0.002	25.895	0.058	0.058	0.000	0.000	0.000	0.000
367	D	392	THR	0	0.034	-0.009	27.396	0.013	0.013	0.000	0.000	0.000	0.000
368	D	393	ASP	-1	-0.921	-0.950	27.900	0.262	0.262	0.000	0.000	0.000	0.000
369	D	394	LYS	1	0.843	0.918	25.768	0.026	0.026	0.000	0.000	0.000	0.000
370	D	395	MET	0	-0.011	0.035	21.955	-0.090	-0.090	0.000	0.000	0.000	0.000
371	D	396	PRO	0	-0.010	0.003	18.873	0.036	0.036	0.000	0.000	0.000	0.000
372	D	397	LYS	1	0.933	0.957	21.431	-0.532	-0.532	0.000	0.000	0.000	0.000
373	D	398	ASP	-1	-0.928	-0.965	19.721	1.392	1.392	0.000	0.000	0.000	0.000
374	D	399	GLY	0	0.044	0.030	15.688	-0.126	-0.126	0.000	0.000	0.000	0.000
375	D	400	ASN	0	-0.100	-0.072	10.916	0.565	0.565	0.000	0.000	0.000	0.000
376	D	401	TYR	0	0.009	0.005	10.505	0.635	0.635	0.000	0.000	0.000	0.000
377	D	402	LYS	1	0.808	0.897	6.123	-4.924	-4.924	0.000	0.000	0.000	0.000
378	D	403	TYR	0	-0.011	-0.031	9.086	-0.914	-0.914	0.000	0.000	0.000	0.000
379	D	404	ILE	0	-0.027	-0.018	7.178	0.290	0.290	0.000	0.000	0.000	0.000
380	D	405	GLY	0	0.001	-0.004	10.785	-0.003	-0.003	0.000	0.000	0.000	0.000
381	D	406	THR	0	0.020	0.015	13.580	-0.166	-0.166	0.000	0.000	0.000	0.000
382	D	407	TRP	0	-0.041	-0.053	16.412	0.390	0.390	0.000	0.000	0.000	0.000
383	D	408	ASP	-1	-0.785	-0.880	20.013	-1.279	-1.279	0.000	0.000	0.000	0.000
384	D	409	ALA	0	-0.030	-0.031	23.537	0.119	0.119	0.000	0.000	0.000	0.000
385	D	410	GLN	0	0.000	0.009	25.575	-0.090	-0.090	0.000	0.000	0.000	0.000
386	D	411	VAL	0	-0.023	-0.014	26.436	0.073	0.073	0.000	0.000	0.000	0.000
387	D	412	SER	0	-0.025	-0.021	29.427	-0.042	-0.042	0.000	0.000	0.000	0.000
388	D	413	LYS	1	0.940	0.963	33.034	0.090	0.090	0.000	0.000	0.000	0.000
389	D	414	GLU	-1	-0.874	-0.921	35.630	-0.107	-0.107	0.000	0.000	0.000	0.000
390	D	415	ASN	0	-0.052	-0.022	38.753	-0.018	-0.018	0.000	0.000	0.000	0.000
391	D	416	ASN	0	-0.091	-0.047	34.671	-0.028	-0.028	0.000	0.000	0.000	0.000
392	D	417	TYR	0	0.027	-0.001	31.909	0.026	0.026	0.000	0.000	0.000	0.000
393	D	418	TRP	0	-0.054	-0.024	21.849	0.012	0.012	0.000	0.000	0.000	0.000
394	D	419	VAL	0	0.001	-0.017	26.175	0.056	0.056	0.000	0.000	0.000	0.000
395	D	420	ALA	0	-0.007	0.022	21.128	-0.063	-0.063	0.000	0.000	0.000	0.000
396	D	421	THR	0	-0.051	-0.044	21.756	0.101	0.101	0.000	0.000	0.000	0.000
397	D	422	ALA	0	0.011	0.015	19.483	-0.154	-0.154	0.000	0.000	0.000	0.000
398	D	423	ASP	-1	-0.851	-0.930	16.575	-2.464	-2.464	0.000	0.000	0.000	0.000
399	D	424	ASP	-1	-0.873	-0.942	13.700	-3.680	-3.680	0.000	0.000	0.000	0.000
400	D	425	ASP	-1	-0.812	-0.902	12.120	-5.574	-5.574	0.000	0.000	0.000	0.000
401	D	426	ARG	1	0.812	0.863	5.847	10.789	10.789	0.000	0.000	0.000	0.000
402	D	427	LYS	1	0.824	0.922	6.003	11.557	11.557	0.000	0.000	0.000	0.000
403	D	428	ALA	0	-0.035	-0.034	9.877	0.699	0.699	0.000	0.000	0.000	0.000
404	D	429	GLY	0	0.092	0.067	13.288	0.565	0.565	0.000	0.000	0.000	0.000
405	D	430	TYR	0	0.002	0.011	15.226	0.184	0.184	0.000	0.000	0.000	0.000
406	D	431	ARG	1	0.809	0.909	10.846	2.388	2.388	0.000	0.000	0.000	0.000
407	D	432	THR	0	-0.019	-0.011	13.531	0.565	0.565	0.000	0.000	0.000	0.000
408	D	433	GLU	-1	-0.920	-0.955	8.871	0.352	0.352	0.000	0.000	0.000	0.000
409	D	434	PHE	0	0.026	-0.005	11.442	0.301	0.301	0.000	0.000	0.000	0.000
410	D	435	ASP	-1	-0.862	-0.903	9.279	5.567	5.567	0.000	0.000	0.000	0.000
411	D	436	VAL	0	0.001	-0.008	11.836	-0.355	-0.355	0.000	0.000	0.000	0.000
412	D	437	ASP	-1	-0.817	-0.890	13.998	2.948	2.948	0.000	0.000	0.000	0.000
413	D	438	PHE	0	0.024	0.000	16.095	-0.252	-0.252	0.000	0.000	0.000	0.000
414	D	439	GLY	0	0.004	0.018	18.739	-0.166	-0.166	0.000	0.000	0.000	0.000
415	D	440	SER	0	-0.053	-0.038	19.156	-0.138	-0.138	0.000	0.000	0.000	0.000
416	D	441	LYS	1	0.923	0.976	20.684	-0.973	-0.973	0.000	0.000	0.000	0.000
417	D	442	ASN	0	-0.015	-0.001	18.568	-0.104	-0.104	0.000	0.000	0.000	0.000
418	D	443	LEU	0	0.034	0.033	16.662	0.181	0.181	0.000	0.000	0.000	0.000
419	D	444	SER	0	-0.002	-0.007	14.485	-0.110	-0.110	0.000	0.000	0.000	0.000
420	D	445	GLY	0	0.016	0.002	14.490	0.073	0.073	0.000	0.000	0.000	0.000
421	D	446	LYS	1	0.879	0.953	12.194	-2.305	-2.305	0.000	0.000	0.000	0.000
422	D	447	LEU	0	0.042	0.033	14.855	-0.314	-0.314	0.000	0.000	0.000	0.000
423	D	448	PHE	0	-0.027	-0.022	12.354	0.228	0.228	0.000	0.000	0.000	0.000
424	D	449	ASP	-1	-0.750	-0.871	16.876	-1.046	-1.046	0.000	0.000	0.000	0.000
425	D	450	LYS	1	0.963	0.994	17.080	1.579	1.579	0.000	0.000	0.000	0.000
426	D	451	ASN	0	-0.085	-0.061	16.378	0.262	0.262	0.000	0.000	0.000	0.000
427	D	452	GLY	0	-0.001	0.021	17.263	0.179	0.179	0.000	0.000	0.000	0.000
428	D	453	VAL	0	0.002	-0.002	14.689	-0.181	-0.181	0.000	0.000	0.000	0.000
429	D	454	ASN	0	0.003	-0.003	14.651	0.351	0.351	0.000	0.000	0.000	0.000
430	D	455	PRO	0	-0.042	-0.014	15.560	-0.237	-0.237	0.000	0.000	0.000	0.000
431	D	456	VAL	0	-0.020	-0.009	17.789	0.115	0.115	0.000	0.000	0.000	0.000
432	D	457	PHE	0	0.004	-0.008	20.144	0.066	0.066	0.000	0.000	0.000	0.000
433	D	458	THR	0	-0.059	-0.023	17.389	0.080	0.080	0.000	0.000	0.000	0.000
434	D	459	VAL	0	0.003	0.002	18.268	-0.100	-0.100	0.000	0.000	0.000	0.000
435	D	460	ASN	0	-0.039	-0.022	18.400	0.195	0.195	0.000	0.000	0.000	0.000
436	D	461	ALA	0	0.058	0.031	20.356	-0.161	-0.161	0.000	0.000	0.000	0.000
437	D	462	LYS	1	0.863	0.932	21.233	-0.948	-0.948	0.000	0.000	0.000	0.000
438	D	463	ILE	0	-0.039	-0.023	18.738	-0.120	-0.120	0.000	0.000	0.000	0.000
439	D	464	ASP	-1	-0.904	-0.966	23.344	0.511	0.511	0.000	0.000	0.000	0.000
440	D	465	GLY	0	-0.004	0.003	26.883	-0.077	-0.077	0.000	0.000	0.000	0.000
441	D	466	ASN	0	-0.044	-0.043	25.369	0.075	0.075	0.000	0.000	0.000	0.000
442	D	467	GLY	0	0.002	-0.010	24.339	-0.116	-0.116	0.000	0.000	0.000	0.000
443	D	468	PHE	0	-0.034	-0.006	20.818	0.138	0.138	0.000	0.000	0.000	0.000
444	D	469	THR	0	-0.016	-0.011	24.302	-0.102	-0.102	0.000	0.000	0.000	0.000
445	D	470	GLY	0	0.049	0.032	24.699	0.119	0.119	0.000	0.000	0.000	0.000
446	D	471	GLU	-1	-0.902	-0.930	24.414	0.607	0.607	0.000	0.000	0.000	0.000
447	D	472	ALA	0	-0.007	0.000	23.082	0.075	0.075	0.000	0.000	0.000	0.000
448	D	473	LYS	1	0.872	0.930	22.010	-0.889	-0.889	0.000	0.000	0.000	0.000
449	D	474	THR	0	0.018	0.023	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
450	D	475	SER	0	0.006	-0.006	21.900	0.183	0.183	0.000	0.000	0.000	0.000
451	D	476	ASP	-1	-0.875	-0.939	23.649	0.712	0.712	0.000	0.000	0.000	0.000
452	D	477	ALA	0	-0.045	-0.025	26.387	-0.052	-0.052	0.000	0.000	0.000	0.000
453	D	478	GLY	0	-0.024	-0.010	26.892	-0.053	-0.053	0.000	0.000	0.000	0.000
454	D	479	PHE	0	0.010	-0.004	24.238	0.055	0.055	0.000	0.000	0.000	0.000
455	D	480	VAL	0	-0.022	-0.014	26.785	0.000	0.000	0.000	0.000	0.000	0.000
456	D	481	LEU	0	-0.020	0.008	27.030	-0.048	-0.048	0.000	0.000	0.000	0.000
457	D	482	ASP	-1	-0.795	-0.911	27.725	-0.562	-0.562	0.000	0.000	0.000	0.000
458	D	483	PRO	0	-0.032	-0.023	25.562	0.061	0.061	0.000	0.000	0.000	0.000
459	D	484	GLY	0	0.011	0.011	28.877	0.026	0.026	0.000	0.000	0.000	0.000
460	D	485	SER	0	-0.008	0.010	30.796	0.021	0.021	0.000	0.000	0.000	0.000
461	D	486	LEU	0	-0.009	-0.012	33.854	0.031	0.031	0.000	0.000	0.000	0.000
462	D	487	ARG	1	0.880	0.942	36.092	0.131	0.131	0.000	0.000	0.000	0.000
463	D	488	HIS	0	0.013	0.004	30.843	0.021	0.021	0.000	0.000	0.000	0.000
464	D	489	ASP	-1	-0.847	-0.925	33.542	-0.082	-0.082	0.000	0.000	0.000	0.000
465	D	490	ASN	0	-0.079	-0.042	30.244	0.009	0.009	0.000	0.000	0.000	0.000
466	D	491	VAL	0	0.011	0.006	29.113	0.014	0.014	0.000	0.000	0.000	0.000
467	D	492	LYS	1	0.952	0.966	29.009	-0.223	-0.223	0.000	0.000	0.000	0.000
468	D	493	PHE	0	0.031	0.014	27.413	-0.021	-0.021	0.000	0.000	0.000	0.000
469	D	494	SER	0	-0.030	-0.025	27.466	0.053	0.053	0.000	0.000	0.000	0.000
470	D	495	ASP	-1	-0.868	-0.934	27.897	0.370	0.370	0.000	0.000	0.000	0.000
471	D	496	VAL	0	-0.026	0.005	27.546	-0.057	-0.057	0.000	0.000	0.000	0.000
472	D	497	ALA	0	0.031	0.012	27.313	0.023	0.023	0.000	0.000	0.000	0.000
473	D	498	VAL	0	-0.047	-0.025	22.727	-0.088	-0.088	0.000	0.000	0.000	0.000
474	D	499	SER	0	-0.038	-0.021	26.210	0.050	0.050	0.000	0.000	0.000	0.000
475	D	500	GLY	0	0.053	0.011	23.513	-0.088	-0.088	0.000	0.000	0.000	0.000
476	D	501	GLY	0	-0.022	-0.008	23.564	0.093	0.093	0.000	0.000	0.000	0.000
477	D	502	PHE	0	-0.006	-0.010	17.700	-0.041	-0.041	0.000	0.000	0.000	0.000
478	D	503	TYR	0	-0.018	-0.036	21.367	0.023	0.023	0.000	0.000	0.000	0.000
479	D	504	GLY	0	0.068	0.032	21.657	-0.075	-0.075	0.000	0.000	0.000	0.000
480	D	505	PRO	0	-0.025	-0.018	23.180	0.137	0.137	0.000	0.000	0.000	0.000
481	D	506	THR	0	-0.004	-0.009	19.914	0.073	0.073	0.000	0.000	0.000	0.000
482	D	507	ALA	0	0.042	0.030	19.858	0.104	0.104	0.000	0.000	0.000	0.000
483	D	508	ALA	0	0.029	0.032	16.622	0.078	0.078	0.000	0.000	0.000	0.000
484	D	509	GLU	-1	-0.752	-0.858	16.212	-1.730	-1.730	0.000	0.000	0.000	0.000
485	D	510	LEU	0	-0.034	-0.001	15.680	0.254	0.254	0.000	0.000	0.000	0.000
486	D	511	GLY	0	0.057	0.004	18.608	-0.247	-0.247	0.000	0.000	0.000	0.000
487	D	512	GLY	0	-0.014	-0.005	20.838	0.159	0.159	0.000	0.000	0.000	0.000
488	D	513	GLN	0	-0.001	0.004	23.285	-0.169	-0.169	0.000	0.000	0.000	0.000
489	D	514	PHE	0	0.011	0.004	22.425	0.098	0.098	0.000	0.000	0.000	0.000
490	D	515	ARG	1	0.903	0.950	27.579	-0.008	-0.008	0.000	0.000	0.000	0.000
491	D	516	TYR	0	-0.005	0.006	30.607	0.051	0.051	0.000	0.000	0.000	0.000
492	D	517	GLN	0	0.008	-0.001	32.746	-0.056	-0.056	0.000	0.000	0.000	0.000
493	D	518	SER	0	-0.031	0.003	35.929	0.024	0.024	0.000	0.000	0.000	0.000
494	D	519	ASP	-1	-0.866	-0.940	38.084	0.068	0.068	0.000	0.000	0.000	0.000
495	D	520	ASN	0	-0.067	-0.033	40.850	-0.013	-0.013	0.000	0.000	0.000	0.000
496	D	521	GLY	0	0.006	0.009	40.663	-0.014	-0.014	0.000	0.000	0.000	0.000
497	D	522	SER	0	-0.075	-0.046	39.625	-0.014	-0.014	0.000	0.000	0.000	0.000
498	D	523	VAL	0	-0.007	-0.010	33.942	-0.017	-0.017	0.000	0.000	0.000	0.000
499	D	524	GLY	0	0.040	0.026	34.198	0.033	0.033	0.000	0.000	0.000	0.000
500	D	525	VAL	0	-0.039	-0.008	27.545	-0.035	-0.035	0.000	0.000	0.000	0.000
501	D	526	GLY	0	0.042	0.012	29.358	0.049	0.049	0.000	0.000	0.000	0.000
502	D	527	ALA	0	-0.008	-0.007	23.842	-0.072	-0.072	0.000	0.000	0.000	0.000
503	D	528	VAL	0	-0.022	-0.005	24.403	0.092	0.092	0.000	0.000	0.000	0.000
504	D	529	PHE	0	0.034	0.007	18.828	-0.085	-0.085	0.000	0.000	0.000	0.000
505	D	530	GLY	0	0.047	0.009	18.816	0.181	0.181	0.000	0.000	0.000	0.000
506	D	531	ALA	0	-0.033	-0.020	13.717	-0.270	-0.270	0.000	0.000	0.000	0.000
507	D	532	LYS	1	0.862	0.932	12.791	2.428	2.428	0.000	0.000	0.000	0.000
508	D	533	GLN	0	0.004	-0.001	12.015	-0.376	-0.376	0.000	0.000	0.000	0.000
509	D	534	GLN	0	-0.044	-0.036	7.118	-3.451	-3.451	0.000	0.000	0.000	0.000
510	D	535	VAL	0	0.005	0.008	7.988	1.901	1.901	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:25:GLU)