FMO DATABASE

FMODB ID: J3JJ9

Calculation Name: 4KJZ-D-Xray372

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

ligand 3-letter code: GDP

PDB ID: 4KJZ

Chain ID: D

ChEMBL ID:

UniProt ID: P48515

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	452
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6755094.702408
FMO2-HF: Nuclear repulsion	6580495.928556
FMO2-HF: Total energy	-174598.773852
FMO2-MP2: Total energy	-175111.080338

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:4:VAL)

Summations of interaction energy for fragment #1(D:4:VAL)

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.
-16.095	-5.056	1.573	-5.101	-7.508	-0.018

Interaction energy analysis for fragmet #1(D:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.002

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	6	ILE	0	0.108	0.057	3.123	-3.000	0.329	0.133	-1.403	-2.058	0.001
4	D	7	TYR	0	-0.021	0.010	4.775	0.145	0.259	-0.001	-0.004	-0.109	0.000
5	D	8	GLN	0	-0.121	-0.062	3.813	0.418	0.674	0.001	-0.029	-0.228	0.000
6	D	9	LEU	0	0.053	0.043	3.518	-0.485	-0.095	0.010	-0.070	-0.330	0.000
7	D	10	ALA	0	0.094	0.033	5.071	0.030	0.063	-0.001	-0.004	-0.028	0.000
8	D	11	LYS	1	0.905	0.962	7.930	-0.261	-0.261	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-1.040	-1.032	6.635	-0.824	-0.824	0.000	0.000	0.000	0.000
10	D	13	LEU	0	-0.008	-0.001	8.473	0.034	0.034	0.000	0.000	0.000	0.000
11	D	14	GLY	0	-0.047	-0.011	10.878	0.032	0.032	0.000	0.000	0.000	0.000
12	D	15	MET	0	-0.271	-0.234	11.498	0.044	0.044	0.000	0.000	0.000	0.000
13	D	16	GLU	-1	-0.802	-0.863	13.184	-0.073	-0.073	0.000	0.000	0.000	0.000
14	D	17	CYS	0	-0.009	-0.093	11.886	-0.056	-0.056	0.000	0.000	0.000	0.000
15	D	18	GLN	0	-0.104	-0.014	13.354	-0.030	-0.030	0.000	0.000	0.000	0.000
16	D	19	GLU	-1	-0.855	-0.761	15.409	-0.385	-0.385	0.000	0.000	0.000	0.000
17	D	20	LEU	0	0.163	0.014	7.390	-0.059	-0.059	0.000	0.000	0.000	0.000
18	D	21	LEU	0	-0.062	-0.044	10.661	-0.084	-0.084	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.789	-0.882	12.513	-0.413	-0.413	0.000	0.000	0.000	0.000
20	D	23	LEU	0	0.009	0.015	11.323	-0.035	-0.035	0.000	0.000	0.000	0.000
21	D	24	LEU	0	0.111	0.014	8.298	-0.099	-0.099	0.000	0.000	0.000	0.000
22	D	25	ASP	-1	-0.262	-0.577	12.420	-0.457	-0.457	0.000	0.000	0.000	0.000
23	D	26	GLN	0	-0.084	-0.056	15.622	0.040	0.040	0.000	0.000	0.000	0.000
24	D	27	MET	0	-0.066	-0.025	16.449	0.060	0.060	0.000	0.000	0.000	0.000
25	D	28	GLY	0	-0.064	-0.036	15.659	0.058	0.058	0.000	0.000	0.000	0.000
26	D	29	VAL	0	-0.779	-0.400	11.444	-0.059	-0.059	0.000	0.000	0.000	0.000
27	D	30	ALA	0	-0.016	-0.001	12.908	0.113	0.113	0.000	0.000	0.000	0.000
28	D	31	TYR	0	-0.010	0.036	10.334	-0.043	-0.043	0.000	0.000	0.000	0.000
29	D	32	LYS	1	0.919	0.973	11.822	-0.110	-0.110	0.000	0.000	0.000	0.000
30	D	33	SER	0	0.019	-0.052	11.760	0.075	0.075	0.000	0.000	0.000	0.000
31	D	34	HIS	0	0.151	0.072	9.629	-0.099	-0.099	0.000	0.000	0.000	0.000
32	D	35	ALA	0	-0.049	-0.034	7.968	0.069	0.069	0.000	0.000	0.000	0.000
33	D	36	SER	0	-0.066	-0.043	7.347	0.574	0.574	0.000	0.000	0.000	0.000
34	D	37	THR	0	-0.032	-0.062	2.221	-1.361	0.093	1.066	-1.046	-1.474	0.002
35	D	38	LEU	0	0.004	0.015	2.688	-1.884	0.467	0.147	-0.929	-1.569	-0.005
36	D	39	GLU	-1	-0.918	-0.950	3.022	-7.344	-4.603	0.220	-1.587	-1.373	-0.016
37	D	40	GLU	-1	-0.923	-0.968	4.629	-1.848	-1.701	-0.001	-0.006	-0.139	0.000
38	D	41	LYS	1	0.980	0.991	5.615	1.118	1.118	0.000	0.000	0.000	0.000
39	D	42	ASP	-1	-0.828	-0.904	7.272	-1.418	-1.418	0.000	0.000	0.000	0.000
40	D	43	ALA	0	-0.012	-0.023	4.054	-0.002	0.145	0.000	-0.020	-0.127	0.000
41	D	44	GLU	-1	-0.973	-1.008	6.191	-0.740	-0.740	0.000	0.000	0.000	0.000
42	D	45	ALA	0	-0.024	-0.028	8.635	0.238	0.238	0.000	0.000	0.000	0.000
43	D	46	VAL	0	0.010	0.022	8.310	0.178	0.178	0.000	0.000	0.000	0.000
44	D	47	ARG	1	0.907	0.936	4.382	1.791	1.868	-0.001	-0.003	-0.073	0.000
45	D	48	GLU	-1	-0.954	-0.982	10.294	-0.403	-0.403	0.000	0.000	0.000	0.000
46	D	49	LEU	0	-0.044	0.000	13.266	0.099	0.099	0.000	0.000	0.000	0.000
47	D	50	VAL	0	-0.014	0.006	11.312	0.060	0.060	0.000	0.000	0.000	0.000
48	D	51	LYS	1	0.975	0.976	14.347	0.478	0.478	0.000	0.000	0.000	0.000
49	D	52	GLU	-1	-0.932	-0.931	16.485	-0.337	-0.337	0.000	0.000	0.000	0.000
50	D	53	GLN	0	0.022	-0.017	18.324	0.029	0.029	0.000	0.000	0.000	0.000
51	D	54	ARG	1	0.999	1.010	14.953	0.366	0.366	0.000	0.000	0.000	0.000
52	D	55	GLY	0	-0.026	-0.012	19.424	0.035	0.035	0.000	0.000	0.000	0.000
53	D	56	LEU	0	-0.045	-0.047	21.945	0.031	0.031	0.000	0.000	0.000	0.000
54	D	57	GLN	0	0.007	-0.006	19.799	0.019	0.019	0.000	0.000	0.000	0.000
55	D	58	GLU	-1	-0.900	-0.939	23.247	-0.172	-0.172	0.000	0.000	0.000	0.000
56	D	59	LYS	1	0.911	0.973	25.769	0.213	0.213	0.000	0.000	0.000	0.000
57	D	60	LEU	0	0.040	0.027	26.680	0.013	0.013	0.000	0.000	0.000	0.000
58	D	61	ALA	0	0.043	0.028	27.242	0.011	0.011	0.000	0.000	0.000	0.000
59	D	62	GLU	-1	-0.886	-0.975	29.178	-0.107	-0.107	0.000	0.000	0.000	0.000
60	D	63	GLU	-1	-1.095	-1.040	31.367	-0.141	-0.141	0.000	0.000	0.000	0.000
61	D	64	GLU	-1	-0.992	-1.039	32.074	-0.091	-0.091	0.000	0.000	0.000	0.000
62	D	65	ARG	1	1.073	1.084	31.800	0.114	0.114	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.876	1.025	34.870	0.113	0.113	0.000	0.000	0.000	0.000
64	D	67	LYS	1	0.931	0.953	36.186	0.108	0.108	0.000	0.000	0.000	0.000
65	D	68	SER	0	-0.117	-0.132	37.044	0.004	0.004	0.000	0.000	0.000	0.000
66	D	69	LEU	0	-0.002	0.057	39.060	0.005	0.005	0.000	0.000	0.000	0.000
67	D	70	PRO	0	0.012	-0.013	41.697	0.002	0.002	0.000	0.000	0.000	0.000
68	D	71	ARG	1	0.985	0.988	45.043	0.047	0.047	0.000	0.000	0.000	0.000
69	D	72	ARG	1	0.843	0.933	48.168	0.055	0.055	0.000	0.000	0.000	0.000
70	D	73	PRO	0	-0.034	-0.015	50.005	0.000	0.000	0.000	0.000	0.000	0.000
71	D	74	PRO	0	-0.022	-0.014	53.797	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	75	VAL	0	0.012	0.022	54.811	0.002	0.002	0.000	0.000	0.000	0.000
73	D	76	VAL	0	0.024	0.000	57.440	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	77	VAL	0	0.020	0.006	60.879	0.001	0.001	0.000	0.000	0.000	0.000
75	D	78	ILE	0	0.001	0.008	63.790	0.000	0.000	0.000	0.000	0.000	0.000
76	D	79	MET	0	-0.043	-0.024	65.830	0.000	0.000	0.000	0.000	0.000	0.000
77	D	80	GLY	0	0.079	0.026	69.089	0.000	0.000	0.000	0.000	0.000	0.000
78	D	81	HIS	0	0.068	-0.014	72.313	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	82	VAL	0	-0.104	-0.072	75.913	0.000	0.000	0.000	0.000	0.000	0.000
80	D	83	ASP	-1	-0.889	-0.946	76.899	-0.023	-0.023	0.000	0.000	0.000	0.000
81	D	84	HIS	0	-0.117	-0.050	76.485	0.000	0.000	0.000	0.000	0.000	0.000
82	D	85	GLY	0	0.025	0.004	76.758	0.000	0.000	0.000	0.000	0.000	0.000
83	D	86	LYS	1	0.989	1.025	71.474	0.029	0.029	0.000	0.000	0.000	0.000
84	D	87	THR	0	0.040	0.018	72.802	0.000	0.000	0.000	0.000	0.000	0.000
85	D	88	THR	0	-0.033	-0.028	74.036	0.001	0.001	0.000	0.000	0.000	0.000
86	D	89	LEU	0	-0.010	-0.017	69.990	0.001	0.001	0.000	0.000	0.000	0.000
87	D	90	LEU	0	0.044	0.008	67.288	0.000	0.000	0.000	0.000	0.000	0.000
88	D	91	ASP	-1	-0.863	-0.933	70.651	-0.025	-0.025	0.000	0.000	0.000	0.000
89	D	92	TYR	0	-0.087	-0.031	71.870	0.001	0.001	0.000	0.000	0.000	0.000
90	D	93	LEU	0	0.061	0.007	66.910	0.000	0.000	0.000	0.000	0.000	0.000
91	D	94	ARG	0	0.024	0.190	68.168	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	95	LYS	1	0.862	0.945	69.683	0.021	0.021	0.000	0.000	0.000	0.000
93	D	96	SER	0	-0.067	-0.059	68.966	0.000	0.000	0.000	0.000	0.000	0.000
94	D	97	ARG	0	-0.109	-0.143	61.325	0.000	0.000	0.000	0.000	0.000	0.000
95	D	98	ILE	0	-0.152	0.102	65.588	0.000	0.000	0.000	0.000	0.000	0.000
96	D	99	ALA	0	-0.036	-0.012	67.850	0.001	0.001	0.000	0.000	0.000	0.000
97	D	107	THR	0	-0.030	-0.027	68.719	0.000	0.000	0.000	0.000	0.000	0.000
98	D	108	GLN	0	0.050	0.013	66.748	0.000	0.000	0.000	0.000	0.000	0.000
99	D	109	HIS	0	-0.003	0.000	66.906	0.000	0.000	0.000	0.000	0.000	0.000
100	D	110	VAL	0	0.009	0.031	60.351	0.000	0.000	0.000	0.000	0.000	0.000
101	D	111	GLY	0	-0.007	-0.024	61.966	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	112	ALA	0	-0.061	-0.031	60.350	0.000	0.000	0.000	0.000	0.000	0.000
103	D	113	PHE	0	-0.030	0.003	61.765	0.000	0.000	0.000	0.000	0.000	0.000
104	D	114	GLU	-1	-0.820	-0.902	57.620	-0.033	-0.033	0.000	0.000	0.000	0.000
105	D	115	VAL	0	0.099	0.141	61.689	0.002	0.002	0.000	0.000	0.000	0.000
106	D	116	LYS	1	0.851	0.943	56.583	0.032	0.032	0.000	0.000	0.000	0.000
107	D	117	THR	0	-0.021	-0.018	60.771	0.001	0.001	0.000	0.000	0.000	0.000
108	D	118	PRO	0	0.010	-0.033	59.862	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	119	GLN	0	-0.046	-0.030	58.449	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	120	GLY	0	0.016	0.010	56.878	-0.002	-0.002	0.000	0.000	0.000	0.000
111	D	121	THR	0	0.003	-0.006	56.378	0.002	0.002	0.000	0.000	0.000	0.000
112	D	122	VAL	0	0.025	0.047	57.019	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	123	VAL	0	0.048	0.018	57.560	0.002	0.002	0.000	0.000	0.000	0.000
114	D	124	PHE	0	-0.019	-0.022	59.758	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	125	ILE	0	-0.020	-0.010	59.780	0.001	0.001	0.000	0.000	0.000	0.000
116	D	126	ASH	0	-0.111	-0.200	63.491	0.001	0.001	0.000	0.000	0.000	0.000
117	D	127	THR	0	-0.090	-0.102	65.470	0.000	0.000	0.000	0.000	0.000	0.000
118	D	128	PRO	0	-0.037	-0.010	66.910	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	129	GLY	0	0.055	0.032	68.965	0.000	0.000	0.000	0.000	0.000	0.000
120	D	130	HIS	0	-0.071	-0.037	67.620	0.002	0.002	0.000	0.000	0.000	0.000
121	D	131	GLU	-1	-0.797	-0.878	65.657	-0.036	-0.036	0.000	0.000	0.000	0.000
122	D	132	ALA	0	-0.020	0.002	67.244	0.000	0.000	0.000	0.000	0.000	0.000
123	D	133	PHE	0	-0.010	-0.015	59.705	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	THR	0	-0.001	0.008	65.037	0.000	0.000	0.000	0.000	0.000	0.000
125	D	135	THR	0	-0.047	-0.026	63.619	0.000	0.000	0.000	0.000	0.000	0.000
126	D	136	ILE	0	0.035	-0.001	60.325	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	137	ARG	0	0.010	-0.017	59.409	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	138	GLN	0	0.075	0.020	58.479	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	139	ARG	0	0.173	0.266	58.502	0.001	0.001	0.000	0.000	0.000	0.000
130	D	140	GLY	0	-0.020	0.002	56.418	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	141	ALA	0	-0.021	0.002	53.961	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	142	LYS	1	0.894	0.939	51.859	0.055	0.055	0.000	0.000	0.000	0.000
133	D	143	VAL	0	-0.023	-0.019	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	144	ALA	0	0.026	0.008	55.726	0.000	0.000	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.827	-0.880	54.097	-0.051	-0.051	0.000	0.000	0.000	0.000
136	D	146	ILE	0	-0.007	-0.023	56.214	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	147	ALA	0	0.015	0.014	59.683	0.001	0.001	0.000	0.000	0.000	0.000
138	D	148	VAL	0	0.010	0.006	63.207	0.000	0.000	0.000	0.000	0.000	0.000
139	D	149	ILE	0	-0.019	-0.012	66.411	0.001	0.001	0.000	0.000	0.000	0.000
140	D	150	VAL	0	-0.013	-0.020	69.195	0.001	0.001	0.000	0.000	0.000	0.000
141	D	151	ILE	0	-0.020	0.000	72.134	0.000	0.000	0.000	0.000	0.000	0.000
142	D	152	ALA	0	0.006	0.000	74.998	0.000	0.000	0.000	0.000	0.000	0.000
143	D	153	ALA	0	-0.010	-0.024	78.708	0.000	0.000	0.000	0.000	0.000	0.000
144	D	154	ASP	-1	-0.994	-0.996	80.320	-0.022	-0.022	0.000	0.000	0.000	0.000
145	D	155	ASP	-1	-0.824	-0.925	81.552	-0.024	-0.024	0.000	0.000	0.000	0.000
146	D	156	GLY	0	-0.014	-0.004	79.020	0.000	0.000	0.000	0.000	0.000	0.000
147	D	157	ILE	0	-0.080	-0.059	73.899	0.000	0.000	0.000	0.000	0.000	0.000
148	D	158	MET	0	-0.027	0.015	77.151	0.001	0.001	0.000	0.000	0.000	0.000
149	D	159	PRO	0	0.061	-0.036	76.187	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	160	GLN	0	0.100	0.092	74.773	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	161	THR	0	0.003	-0.006	72.416	0.000	0.000	0.000	0.000	0.000	0.000
152	D	162	GLU	-1	-0.949	-0.929	71.367	-0.032	-0.032	0.000	0.000	0.000	0.000
153	D	163	GLU	-1	-0.955	-0.965	70.086	-0.034	-0.034	0.000	0.000	0.000	0.000
154	D	164	ALA	0	-0.012	-0.017	68.377	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	165	ILE	0	0.016	0.005	66.482	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	166	ALA	0	-0.004	0.000	65.262	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	167	HIS	0	-0.183	-0.250	64.274	-0.003	-0.003	0.000	0.000	0.000	0.000
158	D	168	ALA	0	0.006	-0.001	62.417	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.902	0.954	60.882	0.043	0.043	0.000	0.000	0.000	0.000
160	D	170	ALA	0	-0.057	-0.013	59.781	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	171	ALA	0	-0.002	0.001	57.702	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	172	GLY	0	-0.036	-0.006	55.923	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	173	ALA	0	-0.025	0.005	56.055	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	174	LYS	1	0.928	0.966	56.184	0.049	0.049	0.000	0.000	0.000	0.000
165	D	175	LEU	0	-0.009	-0.024	59.204	0.001	0.001	0.000	0.000	0.000	0.000
166	D	176	ILE	0	0.064	0.050	61.868	0.000	0.000	0.000	0.000	0.000	0.000
167	D	177	PHE	0	-0.017	0.002	65.453	0.001	0.001	0.000	0.000	0.000	0.000
168	D	178	ALA	0	-0.128	-0.316	69.112	0.001	0.001	0.000	0.000	0.000	0.000
169	D	179	ILE	0	0.044	-0.009	71.176	0.000	0.000	0.000	0.000	0.000	0.000
170	D	180	ASN	0	0.162	0.046	74.772	0.001	0.001	0.000	0.000	0.000	0.000
171	D	181	LYS	1	0.803	0.890	77.018	0.023	0.023	0.000	0.000	0.000	0.000
172	D	182	ILE	0	0.077	0.057	76.487	0.000	0.000	0.000	0.000	0.000	0.000
173	D	183	ASP	-1	-0.852	-0.926	80.661	-0.021	-0.021	0.000	0.000	0.000	0.000
174	D	184	LEU	0	-0.090	-0.036	83.217	0.001	0.001	0.000	0.000	0.000	0.000
175	D	185	PRO	0	-0.024	-0.006	85.695	0.000	0.000	0.000	0.000	0.000	0.000
176	D	186	GLN	0	0.029	-0.011	87.902	0.000	0.000	0.000	0.000	0.000	0.000
177	D	187	ALA	0	-0.019	0.026	82.187	0.000	0.000	0.000	0.000	0.000	0.000
178	D	188	ASP	-1	-0.753	-0.901	82.916	-0.024	-0.024	0.000	0.000	0.000	0.000
179	D	189	PRO	0	0.023	-0.002	78.092	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	190	GLU	-1	-0.937	-0.971	78.022	-0.025	-0.025	0.000	0.000	0.000	0.000
181	D	191	LYS	1	0.847	0.940	79.219	0.023	0.023	0.000	0.000	0.000	0.000
182	D	192	VAL	0	0.052	0.041	75.297	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.943	0.972	73.693	0.027	0.027	0.000	0.000	0.000	0.000
184	D	194	ARG	1	0.904	0.946	74.647	0.025	0.025	0.000	0.000	0.000	0.000
185	D	195	GLN	0	-0.034	-0.005	76.243	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	196	LEU	0	0.055	0.033	70.237	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	197	MET	0	-0.031	-0.010	71.456	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	198	GLU	-1	-0.997	-0.989	72.238	-0.031	-0.031	0.000	0.000	0.000	0.000
189	D	199	ARG	1	0.837	0.929	71.403	0.031	0.031	0.000	0.000	0.000	0.000
190	D	200	GLY	0	-0.005	0.003	68.084	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	201	PHE	0	-0.052	-0.023	65.157	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	202	VAL	0	0.067	0.027	67.380	0.001	0.001	0.000	0.000	0.000	0.000
193	D	203	PRO	0	0.046	0.005	67.279	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	204	GLU	-1	-0.839	-0.899	63.788	-0.037	-0.037	0.000	0.000	0.000	0.000
195	D	205	GLU	-1	-0.976	-0.981	67.133	-0.029	-0.029	0.000	0.000	0.000	0.000
196	D	206	TYR	0	-0.085	-0.059	70.051	0.001	0.001	0.000	0.000	0.000	0.000
197	D	207	GLY	0	-0.057	-0.013	67.491	0.000	0.000	0.000	0.000	0.000	0.000
198	D	208	GLY	0	-0.035	-0.036	66.229	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	209	ASP	-1	-0.948	-0.973	61.565	-0.044	-0.044	0.000	0.000	0.000	0.000
200	D	210	ALA	0	-0.029	-0.027	63.211	0.000	0.000	0.000	0.000	0.000	0.000
201	D	211	ILE	0	0.054	0.027	61.439	0.002	0.002	0.000	0.000	0.000	0.000
202	D	212	VAL	0	-0.066	-0.043	65.871	0.001	0.001	0.000	0.000	0.000	0.000
203	D	213	ILE	0	0.078	0.015	66.247	0.000	0.000	0.000	0.000	0.000	0.000
204	D	214	PRO	0	0.025	0.338	70.498	0.000	0.000	0.000	0.000	0.000	0.000
205	D	215	ILE	0	-0.036	-0.013	71.421	0.000	0.000	0.000	0.000	0.000	0.000
206	D	216	SER	0	0.018	0.016	74.709	0.000	0.000	0.000	0.000	0.000	0.000
207	D	217	ALA	0	-0.011	0.008	74.735	0.000	0.000	0.000	0.000	0.000	0.000
208	D	218	LYS	1	0.872	0.933	76.370	0.021	0.021	0.000	0.000	0.000	0.000
209	D	219	THR	0	0.015	0.002	79.592	0.000	0.000	0.000	0.000	0.000	0.000
210	D	220	GLY	0	0.051	0.002	75.254	0.000	0.000	0.000	0.000	0.000	0.000
211	D	221	GLN	0	0.018	0.016	74.255	0.000	0.000	0.000	0.000	0.000	0.000
212	D	222	GLY	0	0.074	0.009	72.288	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	VAL	0	-0.019	-0.016	69.476	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	GLN	0	-0.041	-0.039	68.507	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	225	ASP	-1	-0.802	-0.887	67.066	-0.028	-0.028	0.000	0.000	0.000	0.000
216	D	226	LEU	0	-0.060	-0.016	65.805	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	-0.001	-0.013	63.502	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	228	GLU	-1	-0.841	-0.908	62.240	-0.031	-0.031	0.000	0.000	0.000	0.000
219	D	229	MET	0	-0.005	-0.008	61.256	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	230	ILE	0	-0.055	-0.018	59.426	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	231	LEU	0	-0.030	-0.016	57.221	-0.002	-0.002	0.000	0.000	0.000	0.000
222	D	232	LEU	0	0.070	0.044	56.306	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	233	LEU	0	-0.046	-0.025	55.812	-0.002	-0.002	0.000	0.000	0.000	0.000
224	D	234	ALA	0	-0.011	-0.018	53.509	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	235	GLU	-1	-1.067	-1.024	52.010	-0.046	-0.046	0.000	0.000	0.000	0.000
226	D	236	LEU	0	0.018	0.007	51.000	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	237	GLU	-1	-0.962	-0.979	50.442	-0.058	-0.058	0.000	0.000	0.000	0.000
228	D	238	ASP	-1	-0.926	-0.943	46.159	-0.064	-0.064	0.000	0.000	0.000	0.000
229	D	239	TYR	0	-0.060	-0.026	47.356	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	240	ARG	1	0.929	0.964	43.875	0.065	0.065	0.000	0.000	0.000	0.000
231	D	241	ALA	0	-0.027	-0.019	44.649	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	242	ASP	-1	-0.783	-0.916	38.905	-0.073	-0.073	0.000	0.000	0.000	0.000
233	D	243	PRO	0	-0.048	-0.064	42.182	0.000	0.000	0.000	0.000	0.000	0.000
234	D	244	ASN	0	-0.126	-0.060	38.683	0.006	0.006	0.000	0.000	0.000	0.000
235	D	245	ALA	0	0.010	0.035	39.080	-0.003	-0.003	0.000	0.000	0.000	0.000
236	D	246	GLU	-1	-0.996	-1.007	39.001	-0.078	-0.078	0.000	0.000	0.000	0.000
237	D	247	PRO	0	-0.018	0.007	41.561	0.000	0.000	0.000	0.000	0.000	0.000
238	D	248	ARG	1	0.977	0.962	45.287	0.062	0.062	0.000	0.000	0.000	0.000
239	D	249	GLY	0	-0.047	-0.033	47.564	0.001	0.001	0.000	0.000	0.000	0.000
240	D	250	VAL	0	-0.009	-0.007	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	251	ILE	0	0.005	-0.006	54.414	0.002	0.002	0.000	0.000	0.000	0.000
242	D	252	LEU	0	0.020	0.025	57.505	0.000	0.000	0.000	0.000	0.000	0.000
243	D	253	GLU	-1	-0.766	-0.831	60.253	-0.031	-0.031	0.000	0.000	0.000	0.000
244	D	254	SER	0	-0.025	0.007	61.997	0.000	0.000	0.000	0.000	0.000	0.000
245	D	255	LYS	1	0.824	0.923	63.901	0.027	0.027	0.000	0.000	0.000	0.000
246	D	256	LEU	0	-0.565	-0.028	66.243	0.000	0.000	0.000	0.000	0.000	0.000
247	D	257	ASP	-1	-0.818	-0.894	68.525	-0.022	-0.022	0.000	0.000	0.000	0.000
248	D	258	LYS	1	0.919	0.954	69.900	0.021	0.021	0.000	0.000	0.000	0.000
249	D	259	GLN	0	-0.030	-0.002	71.337	0.000	0.000	0.000	0.000	0.000	0.000
250	D	260	ALA	0	-0.015	-0.017	66.506	0.000	0.000	0.000	0.000	0.000	0.000
251	D	261	GLY	0	0.197	-0.044	66.227	0.000	0.000	0.000	0.000	0.000	0.000
252	D	262	ILE	0	0.334	0.069	61.912	0.000	0.000	0.000	0.000	0.000	0.000
253	D	263	ILE	0	-0.052	-0.043	62.823	0.000	0.000	0.000	0.000	0.000	0.000
254	D	264	ALA	0	0.036	-0.006	59.502	0.000	0.000	0.000	0.000	0.000	0.000
255	D	265	ASN	0	-0.023	-0.003	59.953	0.000	0.000	0.000	0.000	0.000	0.000
256	D	266	MET	0	-0.023	0.003	52.754	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	267	LEU	0	0.022	0.020	54.553	0.001	0.001	0.000	0.000	0.000	0.000
258	D	268	VAL	0	-0.010	0.008	49.593	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	269	GLN	0	0.022	-0.007	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	270	GLH	0	-0.031	-0.036	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	271	GLY	0	0.060	0.040	43.814	0.002	0.002	0.000	0.000	0.000	0.000
262	D	272	THR	0	0.003	0.000	44.719	0.003	0.003	0.000	0.000	0.000	0.000
263	D	273	PHE	0	-0.027	0.016	46.027	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	274	ARG	1	0.909	0.949	44.349	0.044	0.044	0.000	0.000	0.000	0.000
265	D	275	VAL	0	0.028	0.008	49.532	0.000	0.000	0.000	0.000	0.000	0.000
266	D	276	GLY	0	-0.093	-0.092	50.038	0.000	0.000	0.000	0.000	0.000	0.000
267	D	277	ASP	-1	-0.781	-0.904	47.053	-0.048	-0.048	0.000	0.000	0.000	0.000
268	D	278	TYR	0	-0.070	-0.045	47.733	0.003	0.003	0.000	0.000	0.000	0.000
269	D	279	VAL	0	0.086	0.033	48.386	-0.002	-0.002	0.000	0.000	0.000	0.000
270	D	280	VAL	0	0.015	-0.003	48.739	0.002	0.002	0.000	0.000	0.000	0.000
271	D	281	ALA	0	0.014	0.010	51.292	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	282	GLY	0	-0.017	-0.005	53.417	0.002	0.002	0.000	0.000	0.000	0.000
273	D	283	GLU	-1	-0.798	-0.923	54.604	-0.041	-0.041	0.000	0.000	0.000	0.000
274	D	284	ALA	0	-0.040	-0.011	56.443	0.000	0.000	0.000	0.000	0.000	0.000
275	D	285	TYR	0	0.094	0.046	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	286	GLY	0	-0.008	-0.017	53.447	0.002	0.002	0.000	0.000	0.000	0.000
277	D	287	ARG	1	0.828	1.011	49.859	0.035	0.035	0.000	0.000	0.000	0.000
278	D	288	ILE	0	0.024	0.019	51.776	0.002	0.002	0.000	0.000	0.000	0.000
279	D	289	ARG	1	0.927	0.966	54.185	0.029	0.029	0.000	0.000	0.000	0.000
280	D	290	ALA	0	0.002	-0.002	56.835	0.001	0.001	0.000	0.000	0.000	0.000
281	D	291	MET	0	0.003	0.005	52.882	-0.001	-0.001	0.000	0.000	0.000	0.000
282	D	292	MET	0	-0.055	-0.019	58.299	0.002	0.002	0.000	0.000	0.000	0.000
283	D	293	ASP	-1	-0.702	-0.835	60.209	-0.029	-0.029	0.000	0.000	0.000	0.000
284	D	294	ALA	0	0.017	-0.017	61.121	0.001	0.001	0.000	0.000	0.000	0.000
285	D	295	ASH	0	0.126	-0.120	63.084	0.001	0.001	0.000	0.000	0.000	0.000
286	D	296	GLY	0	-0.051	-0.024	64.425	0.001	0.001	0.000	0.000	0.000	0.000
287	D	297	ASN	0	-0.038	-0.019	60.930	0.001	0.001	0.000	0.000	0.000	0.000
288	D	298	GLN	0	0.034	0.032	60.564	-0.002	-0.002	0.000	0.000	0.000	0.000
289	D	299	ARG	0	-0.073	-0.039	55.550	0.001	0.001	0.000	0.000	0.000	0.000
290	D	300	LYS	1	0.935	0.941	52.377	0.025	0.025	0.000	0.000	0.000	0.000
291	D	301	GLU	-1	-0.884	-0.945	48.030	-0.039	-0.039	0.000	0.000	0.000	0.000
292	D	302	ALA	0	-0.031	-0.003	50.666	0.001	0.001	0.000	0.000	0.000	0.000
293	D	303	GLY	0	0.079	0.048	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
294	D	304	PRO	0	0.001	-0.002	46.556	0.002	0.002	0.000	0.000	0.000	0.000
295	D	305	GLY	0	0.004	0.004	49.632	0.001	0.001	0.000	0.000	0.000	0.000
296	D	306	SER	0	-0.032	-0.009	52.562	0.003	0.003	0.000	0.000	0.000	0.000
297	D	307	ALA	0	-0.012	-0.008	54.705	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	308	VAL	0	0.000	-0.024	55.526	0.002	0.002	0.000	0.000	0.000	0.000
299	D	309	GLN	0	0.013	0.016	58.284	0.000	0.000	0.000	0.000	0.000	0.000
300	D	310	VAL	0	-0.012	-0.025	55.854	0.000	0.000	0.000	0.000	0.000	0.000
301	D	311	LEU	0	0.040	0.020	59.202	0.000	0.000	0.000	0.000	0.000	0.000
302	D	312	GLY	0	-0.048	-0.042	57.656	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	313	PHE	0	0.009	0.005	55.735	-0.001	-0.001	0.000	0.000	0.000	0.000
304	D	314	GLN	0	-0.041	-0.027	57.638	0.002	0.002	0.000	0.000	0.000	0.000
305	D	315	GLU	-1	-0.886	-0.944	59.561	-0.033	-0.033	0.000	0.000	0.000	0.000
306	D	316	LEU	0	-0.050	-0.043	60.698	0.000	0.000	0.000	0.000	0.000	0.000
307	D	317	PRO	0	0.044	0.043	58.020	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	318	HIS	0	0.213	0.199	59.882	0.001	0.001	0.000	0.000	0.000	0.000
309	D	319	PRO	0	0.000	0.065	59.577	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	320	GLY	0	-0.004	-0.020	58.313	0.000	0.000	0.000	0.000	0.000	0.000
311	D	321	ASH	0	-0.371	-0.339	55.962	-0.002	-0.002	0.000	0.000	0.000	0.000
312	D	322	VAL	0	0.045	0.018	49.463	0.000	0.000	0.000	0.000	0.000	0.000
313	D	323	VAL	0	-0.048	-0.017	50.992	0.000	0.000	0.000	0.000	0.000	0.000
314	D	324	GLU	-1	-0.930	-0.942	46.256	-0.066	-0.066	0.000	0.000	0.000	0.000
315	D	325	TRP	0	0.043	0.016	40.792	0.001	0.001	0.000	0.000	0.000	0.000
316	D	326	VAL	0	-0.062	-0.022	44.966	-0.001	-0.001	0.000	0.000	0.000	0.000
317	D	327	PRO	0	0.041	0.019	41.961	0.002	0.002	0.000	0.000	0.000	0.000
318	D	328	ASP	-1	-0.822	-0.922	44.092	-0.051	-0.051	0.000	0.000	0.000	0.000
319	D	329	LEU	0	-0.026	-0.034	46.575	-0.001	-0.001	0.000	0.000	0.000	0.000
320	D	330	GLU	-1	-0.972	-0.986	46.647	-0.048	-0.048	0.000	0.000	0.000	0.000
321	D	331	ALA	0	0.072	0.036	45.225	-0.001	-0.001	0.000	0.000	0.000	0.000
322	D	332	ALA	0	-0.059	-0.020	47.223	0.000	0.000	0.000	0.000	0.000	0.000
323	D	333	LYS	1	0.899	0.930	50.158	0.038	0.038	0.000	0.000	0.000	0.000
324	D	334	GLU	-1	-0.917	-0.928	48.621	-0.053	-0.053	0.000	0.000	0.000	0.000
325	D	335	ILE	0	0.006	0.012	46.094	0.000	0.000	0.000	0.000	0.000	0.000
326	D	336	ALA	0	0.028	0.010	49.886	0.001	0.001	0.000	0.000	0.000	0.000
327	D	337	GLU	-1	-0.957	-0.997	53.486	-0.040	-0.040	0.000	0.000	0.000	0.000
328	D	338	GLU	-1	-0.884	-0.939	49.040	-0.061	-0.061	0.000	0.000	0.000	0.000
329	D	339	ARG	1	0.922	0.978	48.707	0.059	0.059	0.000	0.000	0.000	0.000
330	D	340	LYS	1	0.888	0.944	54.262	0.040	0.040	0.000	0.000	0.000	0.000
331	D	341	GLU	-1	-0.739	-0.861	56.198	-0.039	-0.039	0.000	0.000	0.000	0.000
332	D	342	GLU	-1	-0.893	-0.928	52.448	-0.055	-0.055	0.000	0.000	0.000	0.000
333	D	343	ARG	1	0.750	0.842	57.179	0.041	0.041	0.000	0.000	0.000	0.000
334	D	344	LYS	1	0.757	0.852	59.551	0.041	0.041	0.000	0.000	0.000	0.000
335	D	345	ALA	0	-0.007	-0.122	59.678	0.002	0.002	0.000	0.000	0.000	0.000
336	D	346	ARG	1	0.956	1.156	57.519	0.050	0.050	0.000	0.000	0.000	0.000
337	D	347	GLH	0	-0.023	-0.036	61.847	0.001	0.001	0.000	0.000	0.000	0.000
338	D	348	GLH	0	0.072	0.072	62.689	0.001	0.001	0.000	0.000	0.000	0.000
339	D	349	GLH	0	-0.148	-0.104	63.100	0.002	0.002	0.000	0.000	0.000	0.000
340	D	350	GLH	0	-0.064	-0.061	65.194	0.000	0.000	0.000	0.000	0.000	0.000
341	D	351	LYS	1	0.963	1.000	67.855	0.033	0.033	0.000	0.000	0.000	0.000
342	D	352	ALA	0	0.037	0.023	70.022	0.001	0.001	0.000	0.000	0.000	0.000
343	D	353	ARG	1	0.916	0.957	62.638	0.043	0.043	0.000	0.000	0.000	0.000
344	D	354	ARG	1	0.967	0.989	68.568	0.038	0.038	0.000	0.000	0.000	0.000
345	D	355	PRO	0	0.060	0.042	73.669	0.001	0.001	0.000	0.000	0.000	0.000
346	D	356	ARG	1	0.922	0.956	76.349	0.027	0.027	0.000	0.000	0.000	0.000
347	D	357	THR	0	0.105	0.055	75.288	0.000	0.000	0.000	0.000	0.000	0.000
348	D	358	MET	0	-0.020	-0.010	78.367	0.000	0.000	0.000	0.000	0.000	0.000
349	D	359	ALA	0	0.047	0.003	81.101	0.000	0.000	0.000	0.000	0.000	0.000
350	D	360	GLU	-1	-0.979	-0.990	74.949	-0.034	-0.034	0.000	0.000	0.000	0.000
351	D	361	LEU	0	-0.059	-0.023	76.534	-0.001	-0.001	0.000	0.000	0.000	0.000
352	D	362	LEU	0	0.033	0.029	78.238	0.000	0.000	0.000	0.000	0.000	0.000
353	D	363	ARG	1	0.941	0.957	79.860	0.030	0.030	0.000	0.000	0.000	0.000
354	D	364	ALA	0	0.036	0.013	74.230	0.000	0.000	0.000	0.000	0.000	0.000
355	D	365	MET	0	-0.051	-0.022	75.134	0.000	0.000	0.000	0.000	0.000	0.000
356	D	366	GLN	0	0.010	0.001	76.411	0.000	0.000	0.000	0.000	0.000	0.000
357	D	367	GLU	-1	-1.040	-0.979	73.522	-0.035	-0.035	0.000	0.000	0.000	0.000
358	D	368	GLU	-1	-0.862	-0.933	70.955	-0.039	-0.039	0.000	0.000	0.000	0.000
359	D	369	GLY	0	-0.038	-0.029	74.269	0.001	0.001	0.000	0.000	0.000	0.000
360	D	370	ARG	1	0.849	0.915	76.115	0.031	0.031	0.000	0.000	0.000	0.000
361	D	371	LYS	1	1.000	1.006	73.813	0.034	0.034	0.000	0.000	0.000	0.000
362	D	372	GLU	-1	-0.854	-0.930	74.974	-0.035	-0.035	0.000	0.000	0.000	0.000
363	D	373	LEU	0	0.017	-0.017	75.943	0.000	0.000	0.000	0.000	0.000	0.000
364	D	374	ASN	0	-0.046	-0.116	71.231	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	375	LEU	0	-0.107	-0.048	73.797	0.000	0.000	0.000	0.000	0.000	0.000
366	D	376	ILE	0	-0.015	0.001	69.412	-0.001	-0.001	0.000	0.000	0.000	0.000
367	D	377	LEU	0	-0.060	-0.040	71.814	0.001	0.001	0.000	0.000	0.000	0.000
368	D	378	ARG	0	0.537	0.667	66.320	-0.002	-0.002	0.000	0.000	0.000	0.000
369	D	379	ALA	0	-0.019	-0.022	73.192	0.001	0.001	0.000	0.000	0.000	0.000
370	D	380	ASP	-1	-0.811	-0.899	73.798	-0.036	-0.036	0.000	0.000	0.000	0.000
371	D	381	THR	0	0.001	-0.008	74.114	-0.001	-0.001	0.000	0.000	0.000	0.000
372	D	382	GLN	0	0.023	-0.002	67.684	0.000	0.000	0.000	0.000	0.000	0.000
373	D	383	GLY	0	0.012	0.008	72.589	0.000	0.000	0.000	0.000	0.000	0.000
374	D	384	SER	0	-0.029	-0.021	75.916	0.001	0.001	0.000	0.000	0.000	0.000
375	D	385	LEU	0	-0.070	-0.021	71.247	0.001	0.001	0.000	0.000	0.000	0.000
376	D	386	GLU	-1	-0.800	-0.929	73.762	-0.037	-0.037	0.000	0.000	0.000	0.000
377	D	387	ALA	0	-0.032	-0.002	76.198	0.001	0.001	0.000	0.000	0.000	0.000
378	D	388	ILE	0	-0.025	-0.002	77.170	0.001	0.001	0.000	0.000	0.000	0.000
379	D	389	GLN	0	0.038	0.000	71.870	0.000	0.000	0.000	0.000	0.000	0.000
380	D	390	HIS	0	-0.027	-0.009	77.332	0.000	0.000	0.000	0.000	0.000	0.000
381	D	391	ILE	0	-0.036	-0.012	79.092	0.001	0.001	0.000	0.000	0.000	0.000
382	D	392	LEU	0	-0.037	-0.001	77.769	0.001	0.001	0.000	0.000	0.000	0.000
383	D	393	ALA	0	-0.045	-0.018	77.219	0.000	0.000	0.000	0.000	0.000	0.000
384	D	401	LYS	1	0.970	0.972	73.311	0.034	0.034	0.000	0.000	0.000	0.000
385	D	402	ILE	0	-0.136	-0.080	66.861	-0.001	-0.001	0.000	0.000	0.000	0.000
386	D	403	ASN	0	0.075	0.044	68.020	-0.001	-0.001	0.000	0.000	0.000	0.000
387	D	404	ILE	0	-0.054	0.106	69.578	0.001	0.001	0.000	0.000	0.000	0.000
388	D	405	LEU	0	0.053	0.016	70.501	0.001	0.001	0.000	0.000	0.000	0.000
389	D	406	LEU	0	0.039	0.047	65.195	-0.001	-0.001	0.000	0.000	0.000	0.000
390	D	407	ALA	0	-0.099	-0.035	68.272	0.001	0.001	0.000	0.000	0.000	0.000
391	D	408	GLN	0	-0.629	-0.650	65.013	-0.001	-0.001	0.000	0.000	0.000	0.000
392	D	409	VAL	0	0.178	-0.010	68.651	0.001	0.001	0.000	0.000	0.000	0.000
393	D	410	GLY	0	0.026	0.026	69.497	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	411	ALA	0	-0.023	-0.026	71.492	0.001	0.001	0.000	0.000	0.000	0.000
395	D	412	PRO	0	-0.020	0.018	71.111	-0.001	-0.001	0.000	0.000	0.000	0.000
396	D	413	THR	0	0.011	0.004	65.732	0.000	0.000	0.000	0.000	0.000	0.000
397	D	414	GLU	-1	-0.875	-0.964	65.676	-0.045	-0.045	0.000	0.000	0.000	0.000
398	D	415	SER	0	0.022	-0.002	64.105	0.000	0.000	0.000	0.000	0.000	0.000
399	D	416	ASP	-1	-0.819	-0.903	65.751	-0.045	-0.045	0.000	0.000	0.000	0.000
400	D	417	VAL	0	-0.025	-0.016	68.747	0.001	0.001	0.000	0.000	0.000	0.000
401	D	418	LEU	0	-0.021	-0.015	63.676	0.001	0.001	0.000	0.000	0.000	0.000
402	D	419	LEU	0	0.087	0.037	63.735	0.000	0.000	0.000	0.000	0.000	0.000
403	D	420	ALA	0	-0.011	0.008	67.536	0.001	0.001	0.000	0.000	0.000	0.000
404	D	421	GLN	0	0.019	-0.034	69.146	0.003	0.003	0.000	0.000	0.000	0.000
405	D	422	THR	0	-0.135	-0.049	64.777	0.000	0.000	0.000	0.000	0.000	0.000
406	D	423	ALA	0	0.029	0.006	67.790	0.000	0.000	0.000	0.000	0.000	0.000
407	D	424	ASN	0	-0.104	-0.042	69.863	0.001	0.001	0.000	0.000	0.000	0.000
408	D	425	ALA	0	0.033	0.049	70.989	0.001	0.001	0.000	0.000	0.000	0.000
409	D	426	ALA	0	0.016	-0.018	73.068	0.001	0.001	0.000	0.000	0.000	0.000
410	D	427	ILE	0	-0.209	-0.207	72.972	0.000	0.000	0.000	0.000	0.000	0.000
411	D	428	LEU	0	0.201	-0.021	75.332	0.001	0.001	0.000	0.000	0.000	0.000
412	D	429	ALA	0	-0.015	-0.010	76.601	-0.001	-0.001	0.000	0.000	0.000	0.000
413	D	430	PHE	0	0.036	0.016	77.898	0.001	0.001	0.000	0.000	0.000	0.000
414	D	431	GLY	0	-0.075	-0.035	78.316	-0.001	-0.001	0.000	0.000	0.000	0.000
415	D	432	VAL	0	0.049	0.047	75.178	0.000	0.000	0.000	0.000	0.000	0.000
416	D	433	ASN	0	-0.051	-0.054	77.767	0.001	0.001	0.000	0.000	0.000	0.000
417	D	434	PRO	0	0.022	0.011	76.136	-0.001	-0.001	0.000	0.000	0.000	0.000
418	D	435	PRO	0	0.000	0.009	72.629	0.001	0.001	0.000	0.000	0.000	0.000
419	D	436	GLY	0	0.019	0.000	75.761	0.000	0.000	0.000	0.000	0.000	0.000
420	D	437	SER	0	0.000	-0.009	71.971	0.001	0.001	0.000	0.000	0.000	0.000
421	D	438	VAL	0	0.055	0.017	71.865	0.000	0.000	0.000	0.000	0.000	0.000
422	D	439	LYS	1	0.992	1.002	74.073	0.032	0.032	0.000	0.000	0.000	0.000
423	D	440	LYS	1	1.041	1.023	75.532	0.035	0.035	0.000	0.000	0.000	0.000
424	D	441	LYS	1	0.963	0.991	68.912	0.042	0.042	0.000	0.000	0.000	0.000
425	D	442	ALA	0	0.007	-0.021	73.290	0.000	0.000	0.000	0.000	0.000	0.000
426	D	443	GLU	-1	-0.986	-1.014	75.750	-0.031	-0.031	0.000	0.000	0.000	0.000
427	D	444	GLU	-1	-1.075	-1.016	71.012	-0.039	-0.039	0.000	0.000	0.000	0.000
428	D	445	LYS	1	0.892	1.029	72.844	0.035	0.035	0.000	0.000	0.000	0.000
429	D	446	GLY	0	0.003	-0.040	74.084	0.001	0.001	0.000	0.000	0.000	0.000
430	D	447	VAL	0	-0.043	0.004	76.538	-0.001	-0.001	0.000	0.000	0.000	0.000
431	D	448	LEU	0	-0.030	-0.025	78.432	0.001	0.001	0.000	0.000	0.000	0.000
432	D	449	LEU	0	0.124	0.292	76.305	-0.001	-0.001	0.000	0.000	0.000	0.000
433	D	450	LYS	1	0.861	0.938	78.891	0.029	0.029	0.000	0.000	0.000	0.000
434	D	451	THR	0	0.008	0.011	80.732	-0.001	-0.001	0.000	0.000	0.000	0.000
435	D	452	PHE	0	0.031	-0.022	81.437	0.001	0.001	0.000	0.000	0.000	0.000
436	D	453	ARG	1	0.906	0.946	83.104	0.029	0.029	0.000	0.000	0.000	0.000
437	D	454	ILE	0	-0.022	-0.008	85.291	0.000	0.000	0.000	0.000	0.000	0.000
438	D	455	ILE	0	0.071	0.026	81.846	0.000	0.000	0.000	0.000	0.000	0.000
439	D	456	TYR	0	0.019	-0.008	85.126	0.000	0.000	0.000	0.000	0.000	0.000
440	D	457	ASP	-1	-0.742	-0.863	86.486	-0.028	-0.028	0.000	0.000	0.000	0.000
441	D	458	LEU	0	-0.019	0.023	80.142	0.000	0.000	0.000	0.000	0.000	0.000
442	D	459	VAL	0	-0.116	-0.044	83.018	0.000	0.000	0.000	0.000	0.000	0.000
443	D	460	ASP	-1	-0.859	-0.941	83.996	-0.026	-0.026	0.000	0.000	0.000	0.000
444	D	461	GLU	-1	-0.860	-0.935	85.283	-0.027	-0.027	0.000	0.000	0.000	0.000
445	D	462	VAL	0	0.094	0.041	80.993	0.000	0.000	0.000	0.000	0.000	0.000
446	D	463	ARG	1	0.903	0.979	84.166	0.028	0.028	0.000	0.000	0.000	0.000
447	D	464	ASN	0	-0.035	-0.026	86.498	0.001	0.001	0.000	0.000	0.000	0.000
448	D	465	MET	0	-0.175	-0.056	83.400	0.000	0.000	0.000	0.000	0.000	0.000
449	D	466	VAL	0	-0.015	-0.020	85.233	0.000	0.000	0.000	0.000	0.000	0.000
450	D	467	LYS	1	0.837	0.927	87.281	0.026	0.026	0.000	0.000	0.000	0.000
451	D	468	GLY	0	0.059	0.047	90.377	0.000	0.000	0.000	0.000	0.000	0.000
452	D	469	GLN	0	-0.031	-0.037	85.983	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:VAL)