FMO DATABASE

FMODB ID: 3QYYL

Calculation Name: 4KJZ-D-Xray372

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

Ligand 3-letter code: GDP

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	452
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6752448.305063
FMO2-HF: Nuclear repulsion	6577833.434178
FMO2-HF: Total energy	-174614.870885
FMO2-MP2: Total energy	-175125.440841

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: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.
-16.11	-5.201	1.134	-4.967	-7.078	-0.016

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 : 0.002 / q_NPA : 0.001

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	0.075	0.043	3.213	-3.302	0.088	0.042	-1.542	-1.890	0.001
4	D	7	TYR	0	0.028	0.024	5.044	0.179	0.288	-0.001	-0.003	-0.105	0.000
5	D	8	GLN	0	-0.113	-0.060	3.925	0.433	0.751	0.002	-0.046	-0.275	0.000
6	D	9	LEU	0	0.052	0.044	3.556	-0.413	-0.065	0.007	-0.061	-0.294	0.000
7	D	10	ALA	0	0.107	0.037	5.035	0.010	0.043	-0.001	-0.003	-0.029	0.000
8	D	11	LYS	1	0.895	0.952	7.866	-0.206	-0.206	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-0.942	-0.958	6.692	-1.025	-1.025	0.000	0.000	0.000	0.000
10	D	13	LEU	0	-0.011	-0.003	8.648	0.028	0.028	0.000	0.000	0.000	0.000
11	D	14	GLY	0	-0.033	-0.010	10.969	0.031	0.031	0.000	0.000	0.000	0.000
12	D	15	MET	0	-0.049	0.008	11.509	-0.016	-0.016	0.000	0.000	0.000	0.000
13	D	16	GLU	-1	-0.834	-0.898	13.202	-0.025	-0.025	0.000	0.000	0.000	0.000
14	D	17	CYS	0	-0.057	-0.063	12.443	-0.030	-0.030	0.000	0.000	0.000	0.000
15	D	18	GLN	0	-0.063	-0.043	13.509	-0.033	-0.033	0.000	0.000	0.000	0.000
16	D	19	GLU	-1	-0.898	-0.955	15.140	-0.291	-0.291	0.000	0.000	0.000	0.000
17	D	20	LEU	0	0.010	-0.002	7.480	-0.049	-0.049	0.000	0.000	0.000	0.000
18	D	21	LEU	0	-0.069	-0.040	10.682	-0.067	-0.067	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.845	-0.906	12.818	-0.321	-0.321	0.000	0.000	0.000	0.000
20	D	23	LEU	0	0.063	0.030	11.990	-0.029	-0.029	0.000	0.000	0.000	0.000
21	D	24	LEU	0	-0.031	-0.021	8.695	-0.084	-0.084	0.000	0.000	0.000	0.000
22	D	25	ASP	-1	-0.901	-0.965	12.756	-0.310	-0.310	0.000	0.000	0.000	0.000
23	D	26	GLN	0	-0.126	-0.050	15.986	0.023	0.023	0.000	0.000	0.000	0.000
24	D	27	MET	0	-0.079	-0.032	16.430	0.046	0.046	0.000	0.000	0.000	0.000
25	D	28	GLY	0	-0.012	-0.021	15.653	0.050	0.050	0.000	0.000	0.000	0.000
26	D	29	VAL	0	0.009	0.016	10.603	-0.076	-0.076	0.000	0.000	0.000	0.000
27	D	30	ALA	0	0.006	0.016	12.976	0.096	0.096	0.000	0.000	0.000	0.000
28	D	31	TYR	0	-0.021	-0.015	10.411	-0.018	-0.018	0.000	0.000	0.000	0.000
29	D	32	LYS	1	0.925	0.974	11.918	-0.238	-0.238	0.000	0.000	0.000	0.000
30	D	33	SER	0	0.038	0.000	11.879	0.050	0.050	0.000	0.000	0.000	0.000
31	D	34	HIS	0	0.141	0.078	9.934	-0.052	-0.052	0.000	0.000	0.000	0.000
32	D	35	ALA	0	-0.058	-0.037	8.209	0.047	0.047	0.000	0.000	0.000	0.000
33	D	36	SER	0	-0.075	-0.055	7.347	0.620	0.620	0.000	0.000	0.000	0.000
34	D	37	THR	0	-0.024	-0.059	2.416	-1.858	-0.268	0.735	-0.928	-1.397	0.003
35	D	38	LEU	0	-0.010	0.003	2.732	-1.768	0.254	0.117	-0.762	-1.376	-0.004
36	D	39	GLU	-1	-0.864	-0.916	3.039	-6.973	-4.231	0.235	-1.587	-1.391	-0.016
37	D	40	GLU	-1	-0.929	-0.970	4.450	-1.978	-1.806	-0.001	-0.009	-0.162	0.000
38	D	41	LYS	1	0.856	0.926	5.399	1.296	1.330	-0.001	0.000	-0.033	0.000
39	D	42	ASP	-1	-0.801	-0.896	7.524	-1.193	-1.193	0.000	0.000	0.000	0.000
40	D	43	ALA	0	0.015	-0.008	4.037	0.024	0.175	0.000	-0.026	-0.126	0.000
41	D	44	GLU	-1	-0.895	-0.946	6.178	-0.993	-0.993	0.000	0.000	0.000	0.000
42	D	45	ALA	0	-0.036	-0.035	8.524	0.238	0.238	0.000	0.000	0.000	0.000
43	D	46	VAL	0	0.013	0.020	8.446	0.175	0.175	0.000	0.000	0.000	0.000
44	D	47	ARG	1	0.778	0.834	5.152	1.715	1.715	0.000	0.000	0.000	0.000
45	D	48	GLU	-1	-0.834	-0.903	10.277	-0.404	-0.404	0.000	0.000	0.000	0.000
46	D	49	LEU	0	-0.051	-0.008	13.262	0.100	0.100	0.000	0.000	0.000	0.000
47	D	50	VAL	0	0.004	0.008	11.526	0.059	0.059	0.000	0.000	0.000	0.000
48	D	51	LYS	1	0.823	0.889	14.406	0.562	0.562	0.000	0.000	0.000	0.000
49	D	52	GLU	-1	-0.909	-0.934	16.493	-0.304	-0.304	0.000	0.000	0.000	0.000
50	D	53	GLN	0	0.003	-0.014	18.409	0.047	0.047	0.000	0.000	0.000	0.000
51	D	54	ARG	1	0.999	1.010	15.109	0.349	0.349	0.000	0.000	0.000	0.000
52	D	55	GLY	0	-0.016	-0.008	19.486	0.032	0.032	0.000	0.000	0.000	0.000
53	D	56	LEU	0	-0.048	-0.045	21.964	0.031	0.031	0.000	0.000	0.000	0.000
54	D	57	GLN	0	-0.005	-0.011	19.847	0.020	0.020	0.000	0.000	0.000	0.000
55	D	58	GLU	-1	-0.894	-0.937	22.717	-0.175	-0.175	0.000	0.000	0.000	0.000
56	D	59	LYS	1	0.901	0.973	25.820	0.206	0.206	0.000	0.000	0.000	0.000
57	D	60	LEU	0	0.049	0.023	26.740	0.013	0.013	0.000	0.000	0.000	0.000
58	D	61	ALA	0	0.056	0.035	27.313	0.011	0.011	0.000	0.000	0.000	0.000
59	D	62	GLU	-1	-0.774	-0.877	29.262	-0.100	-0.100	0.000	0.000	0.000	0.000
60	D	63	GLU	-1	-1.038	-1.014	31.109	-0.132	-0.132	0.000	0.000	0.000	0.000
61	D	64	GLU	-1	-1.022	-1.018	32.158	-0.086	-0.086	0.000	0.000	0.000	0.000
62	D	65	ARG	1	0.998	1.009	31.967	0.108	0.108	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.777	0.908	34.829	0.109	0.109	0.000	0.000	0.000	0.000
64	D	67	LYS	1	0.893	0.903	34.761	0.105	0.105	0.000	0.000	0.000	0.000
65	D	68	SER	0	-0.050	-0.041	37.120	0.005	0.005	0.000	0.000	0.000	0.000
66	D	69	LEU	0	-0.068	-0.010	38.849	0.005	0.005	0.000	0.000	0.000	0.000
67	D	70	PRO	0	0.034	0.002	41.780	0.002	0.002	0.000	0.000	0.000	0.000
68	D	71	ARG	1	0.948	0.985	45.130	0.045	0.045	0.000	0.000	0.000	0.000
69	D	72	ARG	1	0.830	0.898	48.170	0.053	0.053	0.000	0.000	0.000	0.000
70	D	73	PRO	0	-0.023	-0.010	50.070	0.000	0.000	0.000	0.000	0.000	0.000
71	D	74	PRO	0	0.002	-0.008	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	75	VAL	0	0.002	0.011	54.966	0.002	0.002	0.000	0.000	0.000	0.000
73	D	76	VAL	0	0.031	0.010	57.485	0.000	0.000	0.000	0.000	0.000	0.000
74	D	77	VAL	0	0.025	0.007	60.924	0.000	0.000	0.000	0.000	0.000	0.000
75	D	78	ILE	0	-0.018	-0.004	63.825	0.000	0.000	0.000	0.000	0.000	0.000
76	D	79	MET	0	-0.035	-0.016	65.540	0.000	0.000	0.000	0.000	0.000	0.000
77	D	80	GLY	0	0.081	0.028	69.119	0.000	0.000	0.000	0.000	0.000	0.000
78	D	81	HIS	0	0.009	-0.018	72.343	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	82	VAL	0	-0.073	-0.048	75.938	0.000	0.000	0.000	0.000	0.000	0.000
80	D	83	ASP	-1	-0.892	-0.941	76.918	-0.023	-0.023	0.000	0.000	0.000	0.000
81	D	84	HIS	0	-0.083	-0.057	76.483	0.000	0.000	0.000	0.000	0.000	0.000
82	D	85	GLY	0	0.037	0.015	76.804	0.000	0.000	0.000	0.000	0.000	0.000
83	D	86	LYS	1	0.952	1.017	71.545	0.028	0.028	0.000	0.000	0.000	0.000
84	D	87	THR	0	0.049	0.016	72.844	0.000	0.000	0.000	0.000	0.000	0.000
85	D	88	THR	0	-0.043	-0.036	74.076	0.000	0.000	0.000	0.000	0.000	0.000
86	D	89	LEU	0	-0.017	-0.014	69.773	0.000	0.000	0.000	0.000	0.000	0.000
87	D	90	LEU	0	0.037	0.011	67.446	0.000	0.000	0.000	0.000	0.000	0.000
88	D	91	ASP	-1	-0.849	-0.919	70.702	-0.024	-0.024	0.000	0.000	0.000	0.000
89	D	92	TYR	0	-0.084	-0.046	72.097	0.001	0.001	0.000	0.000	0.000	0.000
90	D	93	LEU	0	0.043	0.012	67.136	0.000	0.000	0.000	0.000	0.000	0.000
91	D	94	ARG	0	0.013	0.076	68.230	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	95	LYS	1	0.859	0.936	69.735	0.021	0.021	0.000	0.000	0.000	0.000
93	D	96	SER	0	-0.044	-0.039	68.877	0.001	0.001	0.000	0.000	0.000	0.000
94	D	97	ARG	0	0.086	0.099	61.627	0.000	0.000	0.000	0.000	0.000	0.000
95	D	98	ILE	0	-0.002	0.004	65.806	0.000	0.000	0.000	0.000	0.000	0.000
96	D	99	ALA	0	-0.043	-0.011	67.917	0.001	0.001	0.000	0.000	0.000	0.000
97	D	107	THR	0	-0.003	0.009	68.838	0.000	0.000	0.000	0.000	0.000	0.000
98	D	108	GLN	0	0.035	-0.015	66.751	0.000	0.000	0.000	0.000	0.000	0.000
99	D	109	HIS	0	-0.027	-0.007	66.951	0.000	0.000	0.000	0.000	0.000	0.000
100	D	110	VAL	0	0.021	0.026	60.817	0.000	0.000	0.000	0.000	0.000	0.000
101	D	111	GLY	0	0.023	0.005	61.969	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	112	ALA	0	-0.062	-0.031	60.372	0.000	0.000	0.000	0.000	0.000	0.000
103	D	113	PHE	0	-0.033	-0.003	61.794	0.000	0.000	0.000	0.000	0.000	0.000
104	D	114	GLU	-1	-0.841	-0.934	58.008	-0.033	-0.033	0.000	0.000	0.000	0.000
105	D	115	VAL	0	0.007	-0.005	61.742	0.001	0.001	0.000	0.000	0.000	0.000
106	D	116	LYS	1	0.889	0.951	56.375	0.030	0.030	0.000	0.000	0.000	0.000
107	D	117	THR	0	0.002	0.009	60.898	0.001	0.001	0.000	0.000	0.000	0.000
108	D	118	PRO	0	0.007	-0.026	59.936	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	119	GLN	0	-0.054	-0.038	58.517	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	120	GLY	0	0.006	0.012	56.895	-0.002	-0.002	0.000	0.000	0.000	0.000
111	D	121	THR	0	-0.028	-0.015	56.225	0.001	0.001	0.000	0.000	0.000	0.000
112	D	122	VAL	0	0.032	0.019	57.096	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	123	VAL	0	0.011	0.015	57.317	0.001	0.001	0.000	0.000	0.000	0.000
114	D	124	PHE	0	0.026	0.009	59.809	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	125	ILE	0	-0.013	-0.019	59.585	0.001	0.001	0.000	0.000	0.000	0.000
116	D	126	ASH	0	-0.105	-0.099	63.518	0.001	0.001	0.000	0.000	0.000	0.000
117	D	127	THR	0	0.010	0.006	65.312	0.001	0.001	0.000	0.000	0.000	0.000
118	D	128	PRO	0	-0.056	-0.012	66.916	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	129	GLY	0	0.060	0.031	68.963	0.000	0.000	0.000	0.000	0.000	0.000
120	D	130	HIS	0	-0.073	-0.032	67.725	0.001	0.001	0.000	0.000	0.000	0.000
121	D	131	GLU	-1	-0.778	-0.862	65.453	-0.036	-0.036	0.000	0.000	0.000	0.000
122	D	132	ALA	0	-0.009	-0.004	66.975	0.000	0.000	0.000	0.000	0.000	0.000
123	D	133	PHE	0	0.006	0.004	59.413	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	THR	0	-0.020	-0.013	64.673	0.000	0.000	0.000	0.000	0.000	0.000
125	D	135	THR	0	-0.037	-0.018	63.726	0.000	0.000	0.000	0.000	0.000	0.000
126	D	136	ILE	0	0.045	0.004	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	137	ARG	0	0.030	0.000	59.366	-0.002	-0.002	0.000	0.000	0.000	0.000
128	D	138	GLN	0	0.005	-0.019	58.445	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	139	ARG	0	-0.026	0.012	58.485	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	140	GLY	0	-0.011	0.002	56.396	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	141	ALA	0	-0.030	-0.006	53.947	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	142	LYS	1	0.885	0.938	51.924	0.053	0.053	0.000	0.000	0.000	0.000
133	D	143	VAL	0	-0.028	-0.015	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	144	ALA	0	0.030	0.008	55.748	0.000	0.000	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.824	-0.862	53.603	-0.051	-0.051	0.000	0.000	0.000	0.000
136	D	146	ILE	0	0.000	-0.002	56.258	0.000	0.000	0.000	0.000	0.000	0.000
137	D	147	ALA	0	0.013	0.004	59.734	0.000	0.000	0.000	0.000	0.000	0.000
138	D	148	VAL	0	0.015	0.006	63.251	0.000	0.000	0.000	0.000	0.000	0.000
139	D	149	ILE	0	-0.015	-0.009	66.463	0.000	0.000	0.000	0.000	0.000	0.000
140	D	150	VAL	0	-0.028	-0.022	69.242	0.001	0.001	0.000	0.000	0.000	0.000
141	D	151	ILE	0	-0.022	-0.003	72.210	0.000	0.000	0.000	0.000	0.000	0.000
142	D	152	ALA	0	0.002	0.006	75.050	0.000	0.000	0.000	0.000	0.000	0.000
143	D	153	ALA	0	-0.002	-0.016	78.762	0.000	0.000	0.000	0.000	0.000	0.000
144	D	154	ASP	-1	-0.855	-0.937	80.385	-0.021	-0.021	0.000	0.000	0.000	0.000
145	D	155	ASP	-1	-0.835	-0.891	81.582	-0.023	-0.023	0.000	0.000	0.000	0.000
146	D	156	GLY	0	-0.011	0.002	79.068	0.000	0.000	0.000	0.000	0.000	0.000
147	D	157	ILE	0	-0.073	-0.048	73.879	0.000	0.000	0.000	0.000	0.000	0.000
148	D	158	MET	0	0.008	0.023	77.186	0.000	0.000	0.000	0.000	0.000	0.000
149	D	159	PRO	0	0.061	-0.002	76.051	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	160	GLN	0	0.032	0.031	74.758	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	161	THR	0	0.005	0.002	72.578	0.000	0.000	0.000	0.000	0.000	0.000
152	D	162	GLU	-1	-0.842	-0.906	71.392	-0.030	-0.030	0.000	0.000	0.000	0.000
153	D	163	GLU	-1	-0.934	-0.959	70.128	-0.033	-0.033	0.000	0.000	0.000	0.000
154	D	164	ALA	0	-0.013	-0.015	68.402	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	165	ILE	0	0.027	0.012	66.614	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	166	ALA	0	-0.003	-0.004	65.287	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	167	HIS	0	-0.001	0.007	64.282	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	168	ALA	0	-0.006	-0.011	62.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.909	0.959	60.903	0.041	0.041	0.000	0.000	0.000	0.000
160	D	170	ALA	0	-0.065	-0.020	59.797	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	171	ALA	0	-0.002	0.004	57.699	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	172	GLY	0	-0.037	-0.010	55.945	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	173	ALA	0	-0.027	0.007	56.086	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	174	LYS	1	0.889	0.921	55.961	0.046	0.046	0.000	0.000	0.000	0.000
165	D	175	LEU	0	-0.009	-0.019	59.259	0.001	0.001	0.000	0.000	0.000	0.000
166	D	176	ILE	0	0.051	0.043	62.399	0.000	0.000	0.000	0.000	0.000	0.000
167	D	177	PHE	0	-0.008	0.003	65.521	0.000	0.000	0.000	0.000	0.000	0.000
168	D	178	ALA	0	0.004	-0.242	69.179	0.000	0.000	0.000	0.000	0.000	0.000
169	D	179	ILE	0	-0.007	-0.044	71.249	0.000	0.000	0.000	0.000	0.000	0.000
170	D	180	ASN	0	0.117	0.034	74.845	0.001	0.001	0.000	0.000	0.000	0.000
171	D	181	LYS	1	0.733	0.852	77.087	0.022	0.022	0.000	0.000	0.000	0.000
172	D	182	ILE	0	0.067	0.035	76.789	0.000	0.000	0.000	0.000	0.000	0.000
173	D	183	ASP	-1	-0.855	-0.902	80.743	-0.019	-0.019	0.000	0.000	0.000	0.000
174	D	184	LEU	0	-0.083	-0.033	83.303	0.001	0.001	0.000	0.000	0.000	0.000
175	D	185	PRO	0	0.004	-0.008	85.771	0.000	0.000	0.000	0.000	0.000	0.000
176	D	186	GLN	0	-0.008	-0.015	87.967	0.000	0.000	0.000	0.000	0.000	0.000
177	D	187	ALA	0	-0.020	0.027	82.330	0.000	0.000	0.000	0.000	0.000	0.000
178	D	188	ASP	-1	-0.745	-0.885	83.130	-0.022	-0.022	0.000	0.000	0.000	0.000
179	D	189	PRO	0	0.042	0.004	78.040	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	190	GLU	-1	-0.868	-0.924	78.100	-0.023	-0.023	0.000	0.000	0.000	0.000
181	D	191	LYS	1	0.793	0.903	79.296	0.022	0.022	0.000	0.000	0.000	0.000
182	D	192	VAL	0	0.054	0.038	75.261	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.857	0.909	74.214	0.025	0.025	0.000	0.000	0.000	0.000
184	D	194	ARG	1	0.837	0.902	74.718	0.023	0.023	0.000	0.000	0.000	0.000
185	D	195	GLN	0	-0.007	-0.001	76.307	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	196	LEU	0	0.053	0.025	70.510	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	197	MET	0	-0.028	-0.006	71.532	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	198	GLU	-1	-1.004	-0.993	72.297	-0.029	-0.029	0.000	0.000	0.000	0.000
189	D	199	ARG	1	0.768	0.871	71.567	0.029	0.029	0.000	0.000	0.000	0.000
190	D	200	GLY	0	-0.011	0.005	68.131	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	201	PHE	0	-0.049	-0.024	64.586	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	202	VAL	0	0.060	0.029	67.434	0.001	0.001	0.000	0.000	0.000	0.000
193	D	203	PRO	0	0.051	0.016	67.361	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	204	GLU	-1	-0.811	-0.892	64.033	-0.033	-0.033	0.000	0.000	0.000	0.000
195	D	205	GLU	-1	-0.881	-0.919	67.237	-0.027	-0.027	0.000	0.000	0.000	0.000
196	D	206	TYR	0	-0.076	-0.051	70.180	0.001	0.001	0.000	0.000	0.000	0.000
197	D	207	GLY	0	-0.069	-0.020	67.640	0.000	0.000	0.000	0.000	0.000	0.000
198	D	208	GLY	0	-0.040	-0.040	66.320	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	209	ASP	-1	-0.931	-0.973	61.669	-0.040	-0.040	0.000	0.000	0.000	0.000
200	D	210	ALA	0	-0.045	-0.030	63.293	0.000	0.000	0.000	0.000	0.000	0.000
201	D	211	ILE	0	0.037	0.022	61.396	0.001	0.001	0.000	0.000	0.000	0.000
202	D	212	VAL	0	-0.076	-0.045	65.957	0.000	0.000	0.000	0.000	0.000	0.000
203	D	213	ILE	0	0.035	0.003	66.133	0.000	0.000	0.000	0.000	0.000	0.000
204	D	214	PRO	0	-0.001	0.321	70.585	0.000	0.000	0.000	0.000	0.000	0.000
205	D	215	ILE	0	-0.011	-0.009	71.390	0.000	0.000	0.000	0.000	0.000	0.000
206	D	216	SER	0	-0.023	-0.031	74.792	0.000	0.000	0.000	0.000	0.000	0.000
207	D	217	ALA	0	0.007	0.017	75.012	0.000	0.000	0.000	0.000	0.000	0.000
208	D	218	LYS	1	0.865	0.929	76.439	0.021	0.021	0.000	0.000	0.000	0.000
209	D	219	THR	0	0.001	-0.006	79.666	0.000	0.000	0.000	0.000	0.000	0.000
210	D	220	GLY	0	0.033	-0.002	75.361	0.000	0.000	0.000	0.000	0.000	0.000
211	D	221	GLN	0	0.024	0.016	74.345	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	222	GLY	0	0.071	0.026	72.405	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	VAL	0	-0.033	-0.026	69.768	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	GLN	0	-0.041	-0.030	68.598	0.000	0.000	0.000	0.000	0.000	0.000
215	D	225	ASP	-1	-0.787	-0.891	67.170	-0.026	-0.026	0.000	0.000	0.000	0.000
216	D	226	LEU	0	-0.035	-0.006	65.905	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	-0.004	-0.009	63.477	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	228	GLU	-1	-0.863	-0.912	62.334	-0.028	-0.028	0.000	0.000	0.000	0.000
219	D	229	MET	0	0.003	-0.010	61.363	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	230	ILE	0	-0.042	-0.010	59.691	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	231	LEU	0	-0.026	-0.027	57.463	-0.002	-0.002	0.000	0.000	0.000	0.000
222	D	232	LEU	0	0.068	0.039	56.405	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	233	LEU	0	-0.032	-0.015	55.916	-0.002	-0.002	0.000	0.000	0.000	0.000
224	D	234	ALA	0	0.001	-0.004	53.633	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	235	GLU	-1	-1.039	-1.018	52.116	-0.041	-0.041	0.000	0.000	0.000	0.000
226	D	236	LEU	0	0.014	0.005	51.109	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	237	GLU	-1	-0.881	-0.907	50.542	-0.052	-0.052	0.000	0.000	0.000	0.000
228	D	238	ASP	-1	-0.867	-0.903	46.206	-0.059	-0.059	0.000	0.000	0.000	0.000
229	D	239	TYR	0	-0.071	-0.051	47.437	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	240	ARG	1	0.840	0.902	42.853	0.062	0.062	0.000	0.000	0.000	0.000
231	D	241	ALA	0	-0.023	-0.013	44.696	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	242	ASP	-1	-0.801	-0.902	38.637	-0.072	-0.072	0.000	0.000	0.000	0.000
233	D	243	PRO	0	-0.055	-0.045	42.226	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	244	ASN	0	-0.110	-0.049	39.131	0.005	0.005	0.000	0.000	0.000	0.000
235	D	245	ALA	0	0.028	0.039	39.094	-0.004	-0.004	0.000	0.000	0.000	0.000
236	D	246	GLU	-1	-0.929	-0.977	39.088	-0.080	-0.080	0.000	0.000	0.000	0.000
237	D	247	PRO	0	-0.050	-0.024	41.541	0.001	0.001	0.000	0.000	0.000	0.000
238	D	248	ARG	1	0.951	0.973	45.269	0.060	0.060	0.000	0.000	0.000	0.000
239	D	249	GLY	0	-0.048	-0.030	47.545	0.002	0.002	0.000	0.000	0.000	0.000
240	D	250	VAL	0	-0.016	-0.012	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	251	ILE	0	0.002	-0.003	54.396	0.002	0.002	0.000	0.000	0.000	0.000
242	D	252	LEU	0	-0.001	0.020	57.477	0.000	0.000	0.000	0.000	0.000	0.000
243	D	253	GLU	-1	-0.840	-0.947	60.237	-0.030	-0.030	0.000	0.000	0.000	0.000
244	D	254	SER	0	-0.042	-0.027	61.897	0.000	0.000	0.000	0.000	0.000	0.000
245	D	255	LYS	1	0.816	0.915	63.861	0.028	0.028	0.000	0.000	0.000	0.000
246	D	256	LEU	0	-0.013	-0.010	66.195	0.000	0.000	0.000	0.000	0.000	0.000
247	D	257	ASP	-1	-0.820	-0.899	68.473	-0.023	-0.023	0.000	0.000	0.000	0.000
248	D	258	LYS	1	0.924	0.949	69.845	0.022	0.022	0.000	0.000	0.000	0.000
249	D	259	GLN	0	-0.034	-0.005	71.334	0.000	0.000	0.000	0.000	0.000	0.000
250	D	260	ALA	0	0.005	0.004	66.503	0.000	0.000	0.000	0.000	0.000	0.000
251	D	261	GLY	0	-0.019	-0.010	66.165	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	262	ILE	0	-0.037	-0.025	62.025	0.000	0.000	0.000	0.000	0.000	0.000
253	D	263	ILE	0	-0.037	-0.009	62.769	0.000	0.000	0.000	0.000	0.000	0.000
254	D	264	ALA	0	0.041	-0.003	59.507	0.000	0.000	0.000	0.000	0.000	0.000
255	D	265	ASN	0	-0.030	-0.015	59.926	0.000	0.000	0.000	0.000	0.000	0.000
256	D	266	MET	0	-0.020	0.001	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	267	LEU	0	0.017	0.023	54.469	0.001	0.001	0.000	0.000	0.000	0.000
258	D	268	VAL	0	-0.005	0.009	49.452	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	269	GLN	0	-0.016	-0.029	49.208	-0.002	-0.002	0.000	0.000	0.000	0.000
260	D	270	GLH	0	-0.024	-0.014	41.936	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	271	GLY	0	0.033	0.026	43.823	0.001	0.001	0.000	0.000	0.000	0.000
262	D	272	THR	0	-0.016	-0.014	44.698	0.003	0.003	0.000	0.000	0.000	0.000
263	D	273	PHE	0	-0.021	0.003	46.020	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	274	ARG	1	0.797	0.851	43.103	0.048	0.048	0.000	0.000	0.000	0.000
265	D	275	VAL	0	-0.003	-0.005	49.515	0.000	0.000	0.000	0.000	0.000	0.000
266	D	276	GLY	0	-0.039	-0.016	50.004	0.000	0.000	0.000	0.000	0.000	0.000
267	D	277	ASP	-1	-0.756	-0.861	46.607	-0.051	-0.051	0.000	0.000	0.000	0.000
268	D	278	TYR	0	-0.060	-0.036	47.587	0.003	0.003	0.000	0.000	0.000	0.000
269	D	279	VAL	0	0.028	0.010	48.322	-0.002	-0.002	0.000	0.000	0.000	0.000
270	D	280	VAL	0	0.016	0.001	48.735	0.002	0.002	0.000	0.000	0.000	0.000
271	D	281	ALA	0	0.027	0.016	51.229	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	282	GLY	0	0.002	0.008	53.329	0.002	0.002	0.000	0.000	0.000	0.000
273	D	283	GLU	-1	-0.792	-0.891	54.518	-0.043	-0.043	0.000	0.000	0.000	0.000
274	D	284	ALA	0	-0.049	-0.018	56.349	0.000	0.000	0.000	0.000	0.000	0.000
275	D	285	TYR	0	0.055	0.008	53.380	-0.002	-0.002	0.000	0.000	0.000	0.000
276	D	286	GLY	0	-0.012	-0.021	53.368	0.002	0.002	0.000	0.000	0.000	0.000
277	D	287	ARG	1	0.859	0.957	48.893	0.039	0.039	0.000	0.000	0.000	0.000
278	D	288	ILE	0	0.015	0.014	51.635	0.002	0.002	0.000	0.000	0.000	0.000
279	D	289	ARG	1	0.941	0.973	54.139	0.031	0.031	0.000	0.000	0.000	0.000
280	D	290	ALA	0	0.002	-0.003	56.788	0.001	0.001	0.000	0.000	0.000	0.000
281	D	291	MET	0	0.023	0.013	52.920	0.000	0.000	0.000	0.000	0.000	0.000
282	D	292	MET	0	-0.074	-0.030	58.284	0.002	0.002	0.000	0.000	0.000	0.000
283	D	293	ASP	-1	-0.717	-0.848	59.994	-0.030	-0.030	0.000	0.000	0.000	0.000
284	D	294	ALA	0	-0.007	-0.019	61.137	0.001	0.001	0.000	0.000	0.000	0.000
285	D	295	ASH	0	-0.111	-0.079	63.029	0.001	0.001	0.000	0.000	0.000	0.000
286	D	296	GLY	0	-0.021	-0.014	64.516	0.001	0.001	0.000	0.000	0.000	0.000
287	D	297	ASN	0	-0.080	-0.046	61.134	0.001	0.001	0.000	0.000	0.000	0.000
288	D	298	GLN	0	0.013	0.026	60.524	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	299	ARG	0	-0.008	-0.023	55.504	0.000	0.000	0.000	0.000	0.000	0.000
290	D	300	LYS	1	0.935	0.938	52.429	0.028	0.028	0.000	0.000	0.000	0.000
291	D	301	GLU	-1	-0.790	-0.845	47.777	-0.042	-0.042	0.000	0.000	0.000	0.000
292	D	302	ALA	0	-0.018	-0.002	50.678	0.002	0.002	0.000	0.000	0.000	0.000
293	D	303	GLY	0	0.080	0.043	48.746	-0.002	-0.002	0.000	0.000	0.000	0.000
294	D	304	PRO	0	0.004	0.001	46.601	0.001	0.001	0.000	0.000	0.000	0.000
295	D	305	GLY	0	0.010	0.006	49.665	0.001	0.001	0.000	0.000	0.000	0.000
296	D	306	SER	0	-0.025	-0.002	52.687	0.003	0.003	0.000	0.000	0.000	0.000
297	D	307	ALA	0	-0.016	-0.013	54.731	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	308	VAL	0	0.020	-0.008	55.337	0.002	0.002	0.000	0.000	0.000	0.000
299	D	309	GLN	0	-0.025	-0.006	58.286	0.000	0.000	0.000	0.000	0.000	0.000
300	D	310	VAL	0	-0.038	-0.032	56.022	0.000	0.000	0.000	0.000	0.000	0.000
301	D	311	LEU	0	0.050	0.024	59.172	0.000	0.000	0.000	0.000	0.000	0.000
302	D	312	GLY	0	-0.039	-0.040	57.599	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	313	PHE	0	0.018	0.016	55.090	-0.001	-0.001	0.000	0.000	0.000	0.000
304	D	314	GLN	0	-0.082	-0.042	57.413	0.002	0.002	0.000	0.000	0.000	0.000
305	D	315	GLU	-1	-0.789	-0.883	59.157	-0.036	-0.036	0.000	0.000	0.000	0.000
306	D	316	LEU	0	-0.041	-0.033	60.625	0.000	0.000	0.000	0.000	0.000	0.000
307	D	317	PRO	0	-0.033	0.022	58.099	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	318	HIS	0	-0.044	-0.024	59.717	0.002	0.002	0.000	0.000	0.000	0.000
309	D	319	PRO	0	0.047	0.013	59.531	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	320	GLY	0	0.005	-0.012	58.289	0.000	0.000	0.000	0.000	0.000	0.000
311	D	321	ASH	0	-0.054	-0.017	55.650	-0.002	-0.002	0.000	0.000	0.000	0.000
312	D	322	VAL	0	0.025	0.005	49.475	0.000	0.000	0.000	0.000	0.000	0.000
313	D	323	VAL	0	-0.050	-0.028	51.385	0.000	0.000	0.000	0.000	0.000	0.000
314	D	324	GLU	-1	-0.824	-0.867	46.808	-0.064	-0.064	0.000	0.000	0.000	0.000
315	D	325	TRP	0	0.044	0.002	40.443	0.001	0.001	0.000	0.000	0.000	0.000
316	D	326	VAL	0	-0.027	-0.034	44.800	-0.002	-0.002	0.000	0.000	0.000	0.000
317	D	327	PRO	0	-0.002	0.014	41.637	0.002	0.002	0.000	0.000	0.000	0.000
318	D	328	ASP	-1	-0.816	-0.905	43.894	-0.056	-0.056	0.000	0.000	0.000	0.000
319	D	329	LEU	0	-0.015	-0.035	46.477	-0.001	-0.001	0.000	0.000	0.000	0.000
320	D	330	GLU	-1	-0.976	-0.989	46.683	-0.053	-0.053	0.000	0.000	0.000	0.000
321	D	331	ALA	0	0.079	0.032	45.039	0.000	0.000	0.000	0.000	0.000	0.000
322	D	332	ALA	0	-0.054	-0.014	47.112	0.000	0.000	0.000	0.000	0.000	0.000
323	D	333	LYS	1	0.849	0.911	50.061	0.043	0.043	0.000	0.000	0.000	0.000
324	D	334	GLU	-1	-0.925	-0.934	48.264	-0.055	-0.055	0.000	0.000	0.000	0.000
325	D	335	ILE	0	0.020	0.024	45.600	0.000	0.000	0.000	0.000	0.000	0.000
326	D	336	ALA	0	0.012	0.007	49.776	0.001	0.001	0.000	0.000	0.000	0.000
327	D	337	GLU	-1	-0.864	-0.965	53.381	-0.042	-0.042	0.000	0.000	0.000	0.000
328	D	338	GLU	-1	-0.904	-0.944	48.556	-0.064	-0.064	0.000	0.000	0.000	0.000
329	D	339	ARG	1	0.843	0.899	48.464	0.061	0.061	0.000	0.000	0.000	0.000
330	D	340	LYS	1	0.803	0.903	54.153	0.042	0.042	0.000	0.000	0.000	0.000
331	D	341	GLU	-1	-0.766	-0.863	56.113	-0.041	-0.041	0.000	0.000	0.000	0.000
332	D	342	GLU	-1	-0.834	-0.888	52.483	-0.056	-0.056	0.000	0.000	0.000	0.000
333	D	343	ARG	1	0.759	0.859	57.057	0.042	0.042	0.000	0.000	0.000	0.000
334	D	344	LYS	1	0.817	0.870	59.442	0.043	0.043	0.000	0.000	0.000	0.000
335	D	345	ALA	0	0.016	-0.025	59.451	0.002	0.002	0.000	0.000	0.000	0.000
336	D	346	ARG	1	0.816	1.061	56.018	0.053	0.053	0.000	0.000	0.000	0.000
337	D	347	GLH	0	-0.022	-0.036	61.728	0.001	0.001	0.000	0.000	0.000	0.000
338	D	348	GLH	0	0.073	-0.019	63.278	0.001	0.001	0.000	0.000	0.000	0.000
339	D	349	GLH	0	-0.132	-0.107	62.782	0.002	0.002	0.000	0.000	0.000	0.000
340	D	350	GLH	0	-0.023	-0.027	65.447	0.001	0.001	0.000	0.000	0.000	0.000
341	D	351	LYS	1	0.937	0.994	67.735	0.035	0.035	0.000	0.000	0.000	0.000
342	D	352	ALA	0	0.041	0.022	69.881	0.001	0.001	0.000	0.000	0.000	0.000
343	D	353	ARG	1	0.882	0.929	62.615	0.044	0.044	0.000	0.000	0.000	0.000
344	D	354	ARG	1	0.955	0.982	68.707	0.038	0.038	0.000	0.000	0.000	0.000
345	D	355	PRO	0	0.040	0.046	73.642	0.001	0.001	0.000	0.000	0.000	0.000
346	D	356	ARG	1	0.927	0.944	76.229	0.027	0.027	0.000	0.000	0.000	0.000
347	D	357	THR	0	0.085	0.056	75.358	0.000	0.000	0.000	0.000	0.000	0.000
348	D	358	MET	0	-0.009	-0.014	78.265	0.000	0.000	0.000	0.000	0.000	0.000
349	D	359	ALA	0	0.045	0.008	81.010	0.000	0.000	0.000	0.000	0.000	0.000
350	D	360	GLU	-1	-0.933	-0.974	74.683	-0.033	-0.033	0.000	0.000	0.000	0.000
351	D	361	LEU	0	-0.051	-0.017	76.370	-0.001	-0.001	0.000	0.000	0.000	0.000
352	D	362	LEU	0	0.036	0.025	78.166	0.000	0.000	0.000	0.000	0.000	0.000
353	D	363	ARG	1	0.938	0.963	79.191	0.030	0.030	0.000	0.000	0.000	0.000
354	D	364	ALA	0	0.036	0.009	74.180	0.000	0.000	0.000	0.000	0.000	0.000
355	D	365	MET	0	-0.042	-0.016	75.070	0.000	0.000	0.000	0.000	0.000	0.000
356	D	366	GLN	0	0.001	-0.003	76.359	0.000	0.000	0.000	0.000	0.000	0.000
357	D	367	GLU	-1	-1.044	-0.983	73.547	-0.034	-0.034	0.000	0.000	0.000	0.000
358	D	368	GLU	-1	-0.817	-0.900	70.881	-0.037	-0.037	0.000	0.000	0.000	0.000
359	D	369	GLY	0	-0.043	-0.039	74.221	0.001	0.001	0.000	0.000	0.000	0.000
360	D	370	ARG	1	0.822	0.901	76.084	0.030	0.030	0.000	0.000	0.000	0.000
361	D	371	LYS	1	0.991	0.999	73.634	0.033	0.033	0.000	0.000	0.000	0.000
362	D	372	GLU	-1	-0.869	-0.947	74.813	-0.034	-0.034	0.000	0.000	0.000	0.000
363	D	373	LEU	0	-0.019	-0.006	76.693	0.000	0.000	0.000	0.000	0.000	0.000
364	D	374	ASN	0	0.002	-0.009	70.949	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	375	LEU	0	-0.101	-0.029	73.784	0.000	0.000	0.000	0.000	0.000	0.000
366	D	376	ILE	0	0.026	0.012	69.458	-0.001	-0.001	0.000	0.000	0.000	0.000
367	D	377	LEU	0	-0.057	-0.033	71.795	0.001	0.001	0.000	0.000	0.000	0.000
368	D	378	ARG	0	-0.025	-0.028	65.980	-0.002	-0.002	0.000	0.000	0.000	0.000
369	D	379	ALA	0	-0.013	-0.022	73.152	0.001	0.001	0.000	0.000	0.000	0.000
370	D	380	ASP	-1	-0.823	-0.914	73.787	-0.033	-0.033	0.000	0.000	0.000	0.000
371	D	381	THR	0	-0.005	0.000	74.089	-0.001	-0.001	0.000	0.000	0.000	0.000
372	D	382	GLN	0	0.033	0.006	67.474	0.000	0.000	0.000	0.000	0.000	0.000
373	D	383	GLY	0	0.012	0.005	72.525	0.000	0.000	0.000	0.000	0.000	0.000
374	D	384	SER	0	-0.036	-0.032	75.845	0.001	0.001	0.000	0.000	0.000	0.000
375	D	385	LEU	0	-0.034	-0.011	71.105	0.001	0.001	0.000	0.000	0.000	0.000
376	D	386	GLU	-1	-0.857	-0.930	73.610	-0.036	-0.036	0.000	0.000	0.000	0.000
377	D	387	ALA	0	-0.038	-0.004	76.129	0.001	0.001	0.000	0.000	0.000	0.000
378	D	388	ILE	0	0.014	-0.008	77.563	0.001	0.001	0.000	0.000	0.000	0.000
379	D	389	GLN	0	0.040	0.010	72.314	0.000	0.000	0.000	0.000	0.000	0.000
380	D	390	HIS	0	-0.019	-0.001	77.273	0.000	0.000	0.000	0.000	0.000	0.000
381	D	391	ILE	0	-0.057	-0.029	79.022	0.001	0.001	0.000	0.000	0.000	0.000
382	D	392	LEU	0	-0.005	0.012	77.940	0.001	0.001	0.000	0.000	0.000	0.000
383	D	393	ALA	0	-0.073	-0.033	77.109	0.001	0.001	0.000	0.000	0.000	0.000
384	D	401	LYS	1	0.958	0.966	73.217	0.033	0.033	0.000	0.000	0.000	0.000
385	D	402	ILE	0	-0.137	-0.076	66.780	-0.001	-0.001	0.000	0.000	0.000	0.000
386	D	403	ASN	0	0.070	0.048	67.975	-0.001	-0.001	0.000	0.000	0.000	0.000
387	D	404	ILE	0	-0.069	-0.019	69.542	0.001	0.001	0.000	0.000	0.000	0.000
388	D	405	LEU	0	0.054	0.019	70.466	0.001	0.001	0.000	0.000	0.000	0.000
389	D	406	LEU	0	0.008	0.017	65.119	-0.001	-0.001	0.000	0.000	0.000	0.000
390	D	407	ALA	0	-0.016	0.003	68.297	0.001	0.001	0.000	0.000	0.000	0.000
391	D	408	GLN	0	-0.005	-0.012	65.110	-0.002	-0.002	0.000	0.000	0.000	0.000
392	D	409	VAL	0	0.000	-0.005	68.612	0.001	0.001	0.000	0.000	0.000	0.000
393	D	410	GLY	0	0.037	0.026	69.486	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	411	ALA	0	-0.021	-0.021	71.480	0.001	0.001	0.000	0.000	0.000	0.000
395	D	412	PRO	0	-0.003	0.004	71.097	-0.001	-0.001	0.000	0.000	0.000	0.000
396	D	413	THR	0	0.051	0.029	65.901	0.001	0.001	0.000	0.000	0.000	0.000
397	D	414	GLU	-1	-0.908	-0.973	65.761	-0.041	-0.041	0.000	0.000	0.000	0.000
398	D	415	SER	0	-0.010	-0.007	64.026	0.000	0.000	0.000	0.000	0.000	0.000
399	D	416	ASP	-1	-0.808	-0.891	65.761	-0.041	-0.041	0.000	0.000	0.000	0.000
400	D	417	VAL	0	-0.002	-0.021	68.750	0.000	0.000	0.000	0.000	0.000	0.000
401	D	418	LEU	0	-0.014	-0.004	63.923	0.001	0.001	0.000	0.000	0.000	0.000
402	D	419	LEU	0	0.054	0.033	63.670	0.000	0.000	0.000	0.000	0.000	0.000
403	D	420	ALA	0	-0.003	-0.001	67.548	0.000	0.000	0.000	0.000	0.000	0.000
404	D	421	GLN	0	-0.054	-0.041	68.536	0.001	0.001	0.000	0.000	0.000	0.000
405	D	422	THR	0	-0.121	-0.060	64.838	0.000	0.000	0.000	0.000	0.000	0.000
406	D	423	ALA	0	0.041	0.015	67.811	0.000	0.000	0.000	0.000	0.000	0.000
407	D	424	ASN	0	-0.106	-0.047	69.872	0.001	0.001	0.000	0.000	0.000	0.000
408	D	425	ALA	0	0.020	0.047	70.972	0.001	0.001	0.000	0.000	0.000	0.000
409	D	426	ALA	0	0.035	-0.005	73.070	0.001	0.001	0.000	0.000	0.000	0.000
410	D	427	ILE	0	0.014	0.016	72.715	0.000	0.000	0.000	0.000	0.000	0.000
411	D	428	LEU	0	0.035	0.022	75.328	0.001	0.001	0.000	0.000	0.000	0.000
412	D	429	ALA	0	-0.013	-0.009	76.582	-0.001	-0.001	0.000	0.000	0.000	0.000
413	D	430	PHE	0	0.037	0.022	77.876	0.001	0.001	0.000	0.000	0.000	0.000
414	D	431	GLY	0	-0.043	-0.018	78.302	-0.001	-0.001	0.000	0.000	0.000	0.000
415	D	432	VAL	0	-0.003	0.009	74.960	0.000	0.000	0.000	0.000	0.000	0.000
416	D	433	ASN	0	-0.022	-0.024	77.746	0.001	0.001	0.000	0.000	0.000	0.000
417	D	434	PRO	0	0.024	0.011	76.101	-0.001	-0.001	0.000	0.000	0.000	0.000
418	D	435	PRO	0	0.028	0.010	72.585	0.001	0.001	0.000	0.000	0.000	0.000
419	D	436	GLY	0	0.022	0.006	75.747	0.000	0.000	0.000	0.000	0.000	0.000
420	D	437	SER	0	-0.005	-0.011	71.902	0.001	0.001	0.000	0.000	0.000	0.000
421	D	438	VAL	0	0.059	0.022	71.789	0.000	0.000	0.000	0.000	0.000	0.000
422	D	439	LYS	1	0.939	0.971	74.057	0.029	0.029	0.000	0.000	0.000	0.000
423	D	440	LYS	1	0.999	1.012	75.343	0.031	0.031	0.000	0.000	0.000	0.000
424	D	441	LYS	1	0.856	0.930	68.974	0.037	0.037	0.000	0.000	0.000	0.000
425	D	442	ALA	0	-0.012	-0.024	73.330	0.000	0.000	0.000	0.000	0.000	0.000
426	D	443	GLU	-1	-0.923	-0.978	75.780	-0.028	-0.028	0.000	0.000	0.000	0.000
427	D	444	GLU	-1	-0.936	-0.940	70.271	-0.036	-0.036	0.000	0.000	0.000	0.000
428	D	445	LYS	1	0.926	1.007	71.884	0.033	0.033	0.000	0.000	0.000	0.000
429	D	446	GLY	0	0.013	-0.019	74.125	0.001	0.001	0.000	0.000	0.000	0.000
430	D	447	VAL	0	-0.019	0.003	76.564	-0.001	-0.001	0.000	0.000	0.000	0.000
431	D	448	LEU	0	-0.036	-0.023	78.444	0.001	0.001	0.000	0.000	0.000	0.000
432	D	449	LEU	0	0.024	0.020	75.227	-0.001	-0.001	0.000	0.000	0.000	0.000
433	D	450	LYS	1	0.799	0.893	78.896	0.027	0.027	0.000	0.000	0.000	0.000
434	D	451	THR	0	0.009	0.012	80.722	-0.001	-0.001	0.000	0.000	0.000	0.000
435	D	452	PHE	0	0.026	0.015	81.618	0.001	0.001	0.000	0.000	0.000	0.000
436	D	453	ARG	1	0.927	0.955	83.076	0.027	0.027	0.000	0.000	0.000	0.000
437	D	454	ILE	0	0.011	0.012	85.269	0.000	0.000	0.000	0.000	0.000	0.000
438	D	455	ILE	0	0.032	0.026	81.667	0.000	0.000	0.000	0.000	0.000	0.000
439	D	456	TYR	0	-0.001	-0.010	85.080	0.000	0.000	0.000	0.000	0.000	0.000
440	D	457	ASP	-1	-0.800	-0.927	86.662	-0.026	-0.026	0.000	0.000	0.000	0.000
441	D	458	LEU	0	0.015	0.010	80.086	0.000	0.000	0.000	0.000	0.000	0.000
442	D	459	VAL	0	-0.069	-0.042	82.237	0.000	0.000	0.000	0.000	0.000	0.000
443	D	460	ASP	-1	-0.833	-0.892	83.960	-0.025	-0.025	0.000	0.000	0.000	0.000
444	D	461	GLU	-1	-0.797	-0.873	85.139	-0.025	-0.025	0.000	0.000	0.000	0.000
445	D	462	VAL	0	0.044	0.016	81.004	0.000	0.000	0.000	0.000	0.000	0.000
446	D	463	ARG	1	0.857	0.932	84.146	0.026	0.026	0.000	0.000	0.000	0.000
447	D	464	ASN	0	-0.034	-0.037	86.471	0.000	0.000	0.000	0.000	0.000	0.000
448	D	465	MET	0	-0.119	-0.045	82.922	0.000	0.000	0.000	0.000	0.000	0.000
449	D	466	VAL	0	-0.003	-0.004	85.294	0.000	0.000	0.000	0.000	0.000	0.000
450	D	467	LYS	1	0.853	0.933	87.274	0.024	0.024	0.000	0.000	0.000	0.000
451	D	468	GLY	0	0.061	0.050	90.397	0.000	0.000	0.000	0.000	0.000	0.000
452	D	469	GLN	0	-0.040	-0.040	85.982	-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)