FMO DATABASE

FMODB ID: LJ889

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6750833.184782
FMO2-HF: Nuclear repulsion	6576211.473566
FMO2-HF: Total energy	-174621.711216
FMO2-MP2: Total energy	-175131.948118

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.
-11.142	-3.807	0.4	-3.022	-4.713	0

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 : 0.032 / q_NPA : 0.006

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	0.084	0.051	3.562	-2.207	-0.182	0.004	-0.962	-1.068	0.002
4	D	7	TYR	0	0.046	0.010	5.351	0.274	0.386	-0.001	-0.003	-0.108	0.000
5	D	8	GLN	0	-0.113	-0.060	3.463	0.258	0.984	0.040	-0.272	-0.494	-0.001
6	D	9	LEU	0	0.057	0.038	3.243	-0.416	0.055	0.022	-0.088	-0.406	0.000
7	D	10	ALA	0	0.047	0.025	4.906	0.098	0.133	-0.001	-0.005	-0.029	0.000
8	D	11	LYS	1	0.928	0.958	8.251	-0.065	-0.065	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-0.923	-0.932	5.805	-1.321	-1.321	0.000	0.000	0.000	0.000
10	D	13	LEU	0	0.004	-0.001	8.261	0.043	0.043	0.000	0.000	0.000	0.000
11	D	14	GLY	0	-0.042	-0.009	10.604	0.056	0.056	0.000	0.000	0.000	0.000
12	D	15	MET	0	-0.024	0.013	11.242	-0.013	-0.013	0.000	0.000	0.000	0.000
13	D	16	GLU	-1	-0.834	-0.907	12.684	-0.104	-0.104	0.000	0.000	0.000	0.000
14	D	17	CYS	0	-0.092	-0.070	11.934	-0.051	-0.051	0.000	0.000	0.000	0.000
15	D	18	GLN	0	-0.036	-0.034	13.016	-0.047	-0.047	0.000	0.000	0.000	0.000
16	D	19	GLU	-1	-0.890	-0.947	14.596	-0.346	-0.346	0.000	0.000	0.000	0.000
17	D	20	LEU	0	-0.006	-0.003	7.049	-0.049	-0.049	0.000	0.000	0.000	0.000
18	D	21	LEU	0	-0.075	-0.041	10.980	-0.065	-0.065	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.853	-0.906	12.569	-0.326	-0.326	0.000	0.000	0.000	0.000
20	D	23	LEU	0	0.046	0.012	11.431	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	24	LEU	0	-0.059	-0.031	8.654	-0.086	-0.086	0.000	0.000	0.000	0.000
22	D	25	ASP	-1	-0.857	-0.922	12.766	-0.309	-0.309	0.000	0.000	0.000	0.000
23	D	26	GLN	0	-0.101	-0.048	16.099	0.043	0.043	0.000	0.000	0.000	0.000
24	D	27	MET	0	-0.069	-0.031	16.989	0.031	0.031	0.000	0.000	0.000	0.000
25	D	28	GLY	0	-0.021	-0.010	15.921	0.045	0.045	0.000	0.000	0.000	0.000
26	D	29	VAL	0	-0.021	0.003	10.546	-0.067	-0.067	0.000	0.000	0.000	0.000
27	D	30	ALA	0	0.053	0.030	13.227	0.075	0.075	0.000	0.000	0.000	0.000
28	D	31	TYR	0	-0.076	-0.053	10.975	0.016	0.016	0.000	0.000	0.000	0.000
29	D	32	LYS	1	0.936	0.970	11.960	-0.253	-0.253	0.000	0.000	0.000	0.000
30	D	33	SER	0	0.009	-0.006	12.167	0.045	0.045	0.000	0.000	0.000	0.000
31	D	34	HIS	0	0.167	0.091	9.752	-0.037	-0.037	0.000	0.000	0.000	0.000
32	D	35	ALA	0	-0.061	-0.033	8.272	-0.065	-0.065	0.000	0.000	0.000	0.000
33	D	36	SER	0	-0.033	-0.038	7.662	0.645	0.645	0.000	0.000	0.000	0.000
34	D	37	THR	0	-0.039	-0.027	3.033	-1.553	-0.237	0.275	-0.655	-0.936	0.005
35	D	38	LEU	0	0.008	0.013	3.201	-0.300	0.558	0.010	-0.237	-0.630	0.000
36	D	39	GLU	-1	-0.861	-0.914	3.341	-4.576	-3.170	0.052	-0.766	-0.692	-0.006
37	D	40	GLU	-1	-0.931	-0.974	4.745	-1.913	-1.761	-0.001	-0.005	-0.146	0.000
38	D	41	LYS	1	0.823	0.885	5.640	1.105	1.105	0.000	0.000	0.000	0.000
39	D	42	ASP	-1	-0.809	-0.894	7.686	-1.045	-1.045	0.000	0.000	0.000	0.000
40	D	43	ALA	0	0.003	-0.003	4.031	-0.063	0.091	0.001	-0.025	-0.130	0.000
41	D	44	GLU	-1	-0.870	-0.920	5.924	-1.058	-1.058	0.000	0.000	0.000	0.000
42	D	45	ALA	0	-0.024	-0.014	8.613	0.223	0.223	0.000	0.000	0.000	0.000
43	D	46	VAL	0	0.010	0.009	8.219	0.156	0.156	0.000	0.000	0.000	0.000
44	D	47	ARG	1	0.781	0.845	4.602	1.882	1.962	-0.001	-0.004	-0.074	0.000
45	D	48	GLU	-1	-0.820	-0.888	10.112	-0.424	-0.424	0.000	0.000	0.000	0.000
46	D	49	LEU	0	-0.005	-0.002	13.322	0.097	0.097	0.000	0.000	0.000	0.000
47	D	50	VAL	0	0.022	0.010	11.549	0.076	0.076	0.000	0.000	0.000	0.000
48	D	51	LYS	1	0.783	0.871	14.205	0.594	0.594	0.000	0.000	0.000	0.000
49	D	52	GLU	-1	-0.907	-0.957	15.989	-0.298	-0.298	0.000	0.000	0.000	0.000
50	D	53	GLN	0	-0.022	-0.019	18.017	0.046	0.046	0.000	0.000	0.000	0.000
51	D	54	ARG	1	0.902	0.949	15.989	0.365	0.365	0.000	0.000	0.000	0.000
52	D	55	GLY	0	0.000	0.008	19.401	0.034	0.034	0.000	0.000	0.000	0.000
53	D	56	LEU	0	-0.053	-0.042	21.805	0.034	0.034	0.000	0.000	0.000	0.000
54	D	57	GLN	0	0.024	0.017	19.372	0.021	0.021	0.000	0.000	0.000	0.000
55	D	58	GLU	-1	-0.864	-0.927	21.351	-0.218	-0.218	0.000	0.000	0.000	0.000
56	D	59	LYS	1	0.882	0.955	25.017	0.224	0.224	0.000	0.000	0.000	0.000
57	D	60	LEU	0	0.043	0.030	26.678	0.015	0.015	0.000	0.000	0.000	0.000
58	D	61	ALA	0	0.028	0.013	27.107	0.014	0.014	0.000	0.000	0.000	0.000
59	D	62	GLU	-1	-0.793	-0.851	29.002	-0.108	-0.108	0.000	0.000	0.000	0.000
60	D	63	GLU	-1	-0.936	-0.989	30.665	-0.140	-0.140	0.000	0.000	0.000	0.000
61	D	64	GLU	-1	-1.006	-0.985	31.906	-0.091	-0.091	0.000	0.000	0.000	0.000
62	D	65	ARG	1	0.965	0.965	32.078	0.119	0.119	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.813	0.894	34.818	0.116	0.116	0.000	0.000	0.000	0.000
64	D	67	LYS	1	0.872	0.923	34.358	0.114	0.114	0.000	0.000	0.000	0.000
65	D	68	SER	0	-0.055	-0.036	36.595	0.006	0.006	0.000	0.000	0.000	0.000
66	D	69	LEU	0	-0.048	-0.009	38.561	0.005	0.005	0.000	0.000	0.000	0.000
67	D	70	PRO	0	0.023	0.006	41.127	0.002	0.002	0.000	0.000	0.000	0.000
68	D	71	ARG	1	0.868	0.927	44.544	0.050	0.050	0.000	0.000	0.000	0.000
69	D	72	ARG	1	0.797	0.878	47.703	0.057	0.057	0.000	0.000	0.000	0.000
70	D	73	PRO	0	-0.003	0.002	49.948	0.000	0.000	0.000	0.000	0.000	0.000
71	D	74	PRO	0	0.006	0.008	53.461	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	75	VAL	0	0.007	0.015	54.645	0.002	0.002	0.000	0.000	0.000	0.000
73	D	76	VAL	0	-0.010	-0.002	57.125	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	77	VAL	0	0.013	0.011	60.583	0.001	0.001	0.000	0.000	0.000	0.000
75	D	78	ILE	0	-0.007	-0.001	63.471	0.000	0.000	0.000	0.000	0.000	0.000
76	D	79	MET	0	-0.037	-0.012	65.359	0.000	0.000	0.000	0.000	0.000	0.000
77	D	80	GLY	0	0.059	0.024	68.968	0.000	0.000	0.000	0.000	0.000	0.000
78	D	81	HIS	0	0.005	-0.019	72.147	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	82	VAL	0	-0.039	-0.026	75.635	0.000	0.000	0.000	0.000	0.000	0.000
80	D	83	ASP	-1	-0.833	-0.912	76.774	-0.024	-0.024	0.000	0.000	0.000	0.000
81	D	84	HIS	0	-0.086	-0.055	75.934	0.000	0.000	0.000	0.000	0.000	0.000
82	D	85	GLY	0	0.022	0.013	76.793	0.000	0.000	0.000	0.000	0.000	0.000
83	D	86	LYS	1	0.911	0.972	71.421	0.029	0.029	0.000	0.000	0.000	0.000
84	D	87	THR	0	0.041	0.022	72.056	0.000	0.000	0.000	0.000	0.000	0.000
85	D	88	THR	0	-0.035	-0.020	73.699	0.001	0.001	0.000	0.000	0.000	0.000
86	D	89	LEU	0	0.033	0.017	69.887	0.000	0.000	0.000	0.000	0.000	0.000
87	D	90	LEU	0	0.034	0.023	67.133	0.000	0.000	0.000	0.000	0.000	0.000
88	D	91	ASP	-1	-0.848	-0.942	70.329	-0.026	-0.026	0.000	0.000	0.000	0.000
89	D	92	TYR	0	-0.136	-0.066	71.871	0.001	0.001	0.000	0.000	0.000	0.000
90	D	93	LEU	0	0.039	0.023	66.711	0.000	0.000	0.000	0.000	0.000	0.000
91	D	94	ARG	0	0.024	0.070	68.309	0.000	0.000	0.000	0.000	0.000	0.000
92	D	95	LYS	1	0.848	0.931	69.402	0.023	0.023	0.000	0.000	0.000	0.000
93	D	96	SER	0	-0.044	-0.037	68.846	0.001	0.001	0.000	0.000	0.000	0.000
94	D	97	ARG	0	0.058	0.098	61.175	0.000	0.000	0.000	0.000	0.000	0.000
95	D	98	ILE	0	-0.012	-0.013	65.313	0.000	0.000	0.000	0.000	0.000	0.000
96	D	99	ALA	0	-0.024	0.001	67.778	0.001	0.001	0.000	0.000	0.000	0.000
97	D	107	THR	0	-0.002	0.010	68.086	0.000	0.000	0.000	0.000	0.000	0.000
98	D	108	GLN	0	0.017	-0.021	66.290	0.000	0.000	0.000	0.000	0.000	0.000
99	D	109	HIS	0	-0.011	0.001	66.945	0.000	0.000	0.000	0.000	0.000	0.000
100	D	110	VAL	0	0.008	0.025	60.487	0.000	0.000	0.000	0.000	0.000	0.000
101	D	111	GLY	0	0.033	0.022	61.503	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	112	ALA	0	-0.024	-0.016	60.220	0.000	0.000	0.000	0.000	0.000	0.000
103	D	113	PHE	0	-0.040	-0.019	62.377	0.001	0.001	0.000	0.000	0.000	0.000
104	D	114	GLU	-1	-0.811	-0.901	57.903	-0.037	-0.037	0.000	0.000	0.000	0.000
105	D	115	VAL	0	0.015	-0.007	61.272	0.002	0.002	0.000	0.000	0.000	0.000
106	D	116	LYS	1	0.883	0.944	56.026	0.034	0.034	0.000	0.000	0.000	0.000
107	D	117	THR	0	-0.003	0.001	60.791	0.001	0.001	0.000	0.000	0.000	0.000
108	D	118	PRO	0	-0.047	-0.038	59.780	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	119	GLN	0	0.001	-0.005	58.345	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	120	GLY	0	0.021	0.015	56.785	-0.002	-0.002	0.000	0.000	0.000	0.000
111	D	121	THR	0	-0.064	-0.036	55.857	0.002	0.002	0.000	0.000	0.000	0.000
112	D	122	VAL	0	0.024	0.015	57.066	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	123	VAL	0	0.003	0.005	56.657	0.001	0.001	0.000	0.000	0.000	0.000
114	D	124	PHE	0	0.048	0.018	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	125	ILE	0	-0.004	-0.018	59.213	0.001	0.001	0.000	0.000	0.000	0.000
116	D	126	ASH	0	-0.111	-0.099	63.064	0.001	0.001	0.000	0.000	0.000	0.000
117	D	127	THR	0	-0.030	-0.003	65.179	0.001	0.001	0.000	0.000	0.000	0.000
118	D	128	PRO	0	-0.037	-0.004	66.237	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	129	GLY	0	0.030	0.012	68.755	0.000	0.000	0.000	0.000	0.000	0.000
120	D	130	HIS	0	-0.052	-0.022	67.442	0.001	0.001	0.000	0.000	0.000	0.000
121	D	131	GLU	-1	-0.797	-0.869	65.157	-0.038	-0.038	0.000	0.000	0.000	0.000
122	D	132	ALA	0	-0.010	-0.008	66.680	0.000	0.000	0.000	0.000	0.000	0.000
123	D	133	PHE	0	0.018	0.018	58.893	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	THR	0	-0.035	-0.023	64.274	0.001	0.001	0.000	0.000	0.000	0.000
125	D	135	THR	0	-0.009	-0.019	63.241	0.000	0.000	0.000	0.000	0.000	0.000
126	D	136	ILE	0	0.015	-0.002	60.276	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	137	ARG	0	0.039	0.009	59.017	-0.003	-0.003	0.000	0.000	0.000	0.000
128	D	138	GLN	0	-0.009	-0.022	58.165	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	139	ARG	0	0.004	0.015	58.215	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	140	GLY	0	-0.035	-0.005	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	141	ALA	0	-0.016	-0.004	53.573	-0.003	-0.003	0.000	0.000	0.000	0.000
132	D	142	LYS	1	0.890	0.943	51.752	0.056	0.056	0.000	0.000	0.000	0.000
133	D	143	VAL	0	-0.022	-0.010	53.560	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	144	ALA	0	0.008	0.002	55.633	0.000	0.000	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.804	-0.876	53.177	-0.054	-0.054	0.000	0.000	0.000	0.000
136	D	146	ILE	0	0.015	0.021	56.079	0.000	0.000	0.000	0.000	0.000	0.000
137	D	147	ALA	0	0.006	-0.002	59.547	0.001	0.001	0.000	0.000	0.000	0.000
138	D	148	VAL	0	0.005	0.000	62.964	0.000	0.000	0.000	0.000	0.000	0.000
139	D	149	ILE	0	0.014	0.001	66.027	0.001	0.001	0.000	0.000	0.000	0.000
140	D	150	VAL	0	-0.027	-0.019	68.769	0.001	0.001	0.000	0.000	0.000	0.000
141	D	151	ILE	0	-0.025	-0.010	71.716	0.000	0.000	0.000	0.000	0.000	0.000
142	D	152	ALA	0	-0.031	-0.017	74.837	0.000	0.000	0.000	0.000	0.000	0.000
143	D	153	ALA	0	0.046	0.007	78.435	0.000	0.000	0.000	0.000	0.000	0.000
144	D	154	ASP	-1	-0.806	-0.897	80.154	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	155	ASP	-1	-0.876	-0.912	81.129	-0.024	-0.024	0.000	0.000	0.000	0.000
146	D	156	GLY	0	0.000	0.008	79.187	0.000	0.000	0.000	0.000	0.000	0.000
147	D	157	ILE	0	-0.062	-0.048	73.304	0.000	0.000	0.000	0.000	0.000	0.000
148	D	158	MET	0	0.019	0.017	76.688	0.000	0.000	0.000	0.000	0.000	0.000
149	D	159	PRO	0	0.066	0.015	75.880	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	160	GLN	0	0.059	0.039	74.196	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	161	THR	0	-0.014	-0.003	72.579	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	162	GLU	-1	-0.829	-0.905	71.148	-0.031	-0.031	0.000	0.000	0.000	0.000
153	D	163	GLU	-1	-0.891	-0.935	69.849	-0.035	-0.035	0.000	0.000	0.000	0.000
154	D	164	ALA	0	-0.020	-0.012	68.303	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	165	ILE	0	0.017	0.007	66.539	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	166	ALA	0	-0.016	-0.002	65.185	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	167	HIS	0	-0.057	-0.035	64.122	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	168	ALA	0	0.022	0.004	62.211	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.915	0.961	60.586	0.042	0.042	0.000	0.000	0.000	0.000
160	D	170	ALA	0	-0.045	-0.016	59.449	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	171	ALA	0	0.003	0.008	57.747	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	172	GLY	0	-0.028	-0.005	55.499	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	173	ALA	0	-0.048	-0.019	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	174	LYS	1	0.887	0.931	55.799	0.049	0.049	0.000	0.000	0.000	0.000
165	D	175	LEU	0	-0.021	-0.027	58.819	0.001	0.001	0.000	0.000	0.000	0.000
166	D	176	ILE	0	0.026	0.018	62.122	0.000	0.000	0.000	0.000	0.000	0.000
167	D	177	PHE	0	-0.006	-0.005	65.172	0.001	0.001	0.000	0.000	0.000	0.000
168	D	178	ALA	0	0.036	0.014	68.868	0.001	0.001	0.000	0.000	0.000	0.000
169	D	179	ILE	0	-0.020	-0.016	70.906	0.001	0.001	0.000	0.000	0.000	0.000
170	D	180	ASN	0	0.037	0.012	74.473	0.001	0.001	0.000	0.000	0.000	0.000
171	D	181	LYS	1	0.767	0.861	76.450	0.024	0.024	0.000	0.000	0.000	0.000
172	D	182	ILE	0	0.060	0.033	76.685	0.001	0.001	0.000	0.000	0.000	0.000
173	D	183	ASP	-1	-0.849	-0.892	80.426	-0.021	-0.021	0.000	0.000	0.000	0.000
174	D	184	LEU	0	-0.065	-0.027	83.069	0.001	0.001	0.000	0.000	0.000	0.000
175	D	185	PRO	0	-0.017	-0.014	85.493	0.000	0.000	0.000	0.000	0.000	0.000
176	D	186	GLN	0	-0.015	-0.016	87.681	0.000	0.000	0.000	0.000	0.000	0.000
177	D	187	ALA	0	-0.020	0.014	82.259	0.000	0.000	0.000	0.000	0.000	0.000
178	D	188	ASP	-1	-0.768	-0.885	82.612	-0.023	-0.023	0.000	0.000	0.000	0.000
179	D	189	PRO	0	0.042	-0.005	77.782	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	190	GLU	-1	-0.849	-0.910	77.687	-0.025	-0.025	0.000	0.000	0.000	0.000
181	D	191	LYS	1	0.809	0.906	78.743	0.023	0.023	0.000	0.000	0.000	0.000
182	D	192	VAL	0	0.046	0.031	74.496	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.842	0.908	74.076	0.026	0.026	0.000	0.000	0.000	0.000
184	D	194	ARG	1	0.841	0.907	74.361	0.024	0.024	0.000	0.000	0.000	0.000
185	D	195	GLN	0	0.027	0.018	75.883	0.000	0.000	0.000	0.000	0.000	0.000
186	D	196	LEU	0	0.018	0.009	70.036	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	197	MET	0	-0.023	-0.009	71.245	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	198	GLU	-1	-0.946	-0.971	72.016	-0.029	-0.029	0.000	0.000	0.000	0.000
189	D	199	ARG	1	0.701	0.840	70.816	0.030	0.030	0.000	0.000	0.000	0.000
190	D	200	GLY	0	-0.015	0.006	67.685	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	201	PHE	0	-0.022	-0.016	64.391	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	202	VAL	0	0.034	0.009	67.630	0.001	0.001	0.000	0.000	0.000	0.000
193	D	203	PRO	0	0.021	0.001	67.313	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	204	GLU	-1	-0.812	-0.907	63.984	-0.035	-0.035	0.000	0.000	0.000	0.000
195	D	205	GLU	-1	-0.859	-0.917	66.852	-0.028	-0.028	0.000	0.000	0.000	0.000
196	D	206	TYR	0	-0.068	-0.041	69.780	0.001	0.001	0.000	0.000	0.000	0.000
197	D	207	GLY	0	-0.032	-0.006	66.834	0.000	0.000	0.000	0.000	0.000	0.000
198	D	208	GLY	0	-0.047	-0.024	65.233	-0.001	-0.001	0.000	0.000	0.000	0.000
199	D	209	ASP	-1	-0.930	-0.970	61.367	-0.041	-0.041	0.000	0.000	0.000	0.000
200	D	210	ALA	0	-0.034	-0.010	63.076	0.000	0.000	0.000	0.000	0.000	0.000
201	D	211	ILE	0	0.021	0.014	60.852	0.001	0.001	0.000	0.000	0.000	0.000
202	D	212	VAL	0	-0.051	-0.020	65.451	0.000	0.000	0.000	0.000	0.000	0.000
203	D	213	ILE	0	0.031	0.020	65.800	0.000	0.000	0.000	0.000	0.000	0.000
204	D	214	PRO	0	-0.031	-0.002	70.334	0.000	0.000	0.000	0.000	0.000	0.000
205	D	215	ILE	0	-0.012	-0.011	71.076	0.000	0.000	0.000	0.000	0.000	0.000
206	D	216	SER	0	-0.016	-0.049	74.501	0.000	0.000	0.000	0.000	0.000	0.000
207	D	217	ALA	0	-0.002	0.003	74.908	0.000	0.000	0.000	0.000	0.000	0.000
208	D	218	LYS	1	0.853	0.923	76.026	0.023	0.023	0.000	0.000	0.000	0.000
209	D	219	THR	0	-0.006	-0.004	78.345	0.000	0.000	0.000	0.000	0.000	0.000
210	D	220	GLY	0	0.059	0.018	74.637	0.000	0.000	0.000	0.000	0.000	0.000
211	D	221	GLN	0	-0.029	-0.003	73.858	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	222	GLY	0	0.089	0.042	72.092	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	VAL	0	-0.043	-0.030	69.458	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	GLN	0	-0.016	-0.007	68.022	0.000	0.000	0.000	0.000	0.000	0.000
215	D	225	ASP	-1	-0.800	-0.906	66.493	-0.028	-0.028	0.000	0.000	0.000	0.000
216	D	226	LEU	0	-0.023	-0.011	65.605	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	-0.024	-0.013	63.676	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	228	GLU	-1	-0.864	-0.932	61.888	-0.031	-0.031	0.000	0.000	0.000	0.000
219	D	229	MET	0	0.013	0.003	60.863	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	230	ILE	0	-0.042	-0.022	59.529	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	231	LEU	0	-0.027	-0.014	57.182	-0.002	-0.002	0.000	0.000	0.000	0.000
222	D	232	LEU	0	0.036	0.022	56.138	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	233	LEU	0	-0.014	-0.012	55.682	-0.002	-0.002	0.000	0.000	0.000	0.000
224	D	234	ALA	0	0.028	0.012	53.647	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	235	GLU	-1	-0.980	-0.976	51.596	-0.046	-0.046	0.000	0.000	0.000	0.000
226	D	236	LEU	0	-0.003	-0.010	50.729	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	237	GLU	-1	-0.883	-0.909	50.594	-0.054	-0.054	0.000	0.000	0.000	0.000
228	D	238	ASP	-1	-0.845	-0.897	45.995	-0.063	-0.063	0.000	0.000	0.000	0.000
229	D	239	TYR	0	-0.043	-0.031	47.328	-0.002	-0.002	0.000	0.000	0.000	0.000
230	D	240	ARG	1	0.805	0.884	41.896	0.069	0.069	0.000	0.000	0.000	0.000
231	D	241	ALA	0	-0.026	-0.019	44.104	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	242	ASP	-1	-0.789	-0.894	38.201	-0.081	-0.081	0.000	0.000	0.000	0.000
233	D	243	PRO	0	-0.024	-0.020	41.832	0.000	0.000	0.000	0.000	0.000	0.000
234	D	244	ASN	0	-0.074	-0.031	38.816	0.005	0.005	0.000	0.000	0.000	0.000
235	D	245	ALA	0	0.002	0.020	38.767	-0.004	-0.004	0.000	0.000	0.000	0.000
236	D	246	GLU	-1	-0.871	-0.933	39.178	-0.086	-0.086	0.000	0.000	0.000	0.000
237	D	247	PRO	0	-0.055	-0.022	41.494	0.001	0.001	0.000	0.000	0.000	0.000
238	D	248	ARG	1	0.920	0.961	45.231	0.064	0.064	0.000	0.000	0.000	0.000
239	D	249	GLY	0	0.004	-0.012	47.229	0.001	0.001	0.000	0.000	0.000	0.000
240	D	250	VAL	0	-0.032	0.000	50.904	-0.002	-0.002	0.000	0.000	0.000	0.000
241	D	251	ILE	0	-0.023	0.000	54.128	0.002	0.002	0.000	0.000	0.000	0.000
242	D	252	LEU	0	-0.011	-0.004	57.444	0.000	0.000	0.000	0.000	0.000	0.000
243	D	253	GLU	-1	-0.814	-0.934	60.284	-0.032	-0.032	0.000	0.000	0.000	0.000
244	D	254	SER	0	-0.042	-0.034	61.735	0.000	0.000	0.000	0.000	0.000	0.000
245	D	255	LYS	1	0.866	0.929	63.585	0.031	0.031	0.000	0.000	0.000	0.000
246	D	256	LEU	0	-0.002	-0.007	65.654	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	257	ASP	-1	-0.810	-0.899	68.030	-0.025	-0.025	0.000	0.000	0.000	0.000
248	D	258	LYS	1	0.902	0.940	69.620	0.024	0.024	0.000	0.000	0.000	0.000
249	D	259	GLN	0	-0.030	0.001	70.988	0.001	0.001	0.000	0.000	0.000	0.000
250	D	260	ALA	0	-0.019	-0.013	65.980	0.000	0.000	0.000	0.000	0.000	0.000
251	D	261	GLY	0	-0.012	-0.001	65.532	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	262	ILE	0	-0.034	-0.021	61.813	0.000	0.000	0.000	0.000	0.000	0.000
253	D	263	ILE	0	-0.036	-0.012	62.062	0.000	0.000	0.000	0.000	0.000	0.000
254	D	264	ALA	0	0.020	-0.004	59.032	0.000	0.000	0.000	0.000	0.000	0.000
255	D	265	ASN	0	-0.026	0.008	59.989	0.000	0.000	0.000	0.000	0.000	0.000
256	D	266	MET	0	-0.013	-0.005	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	267	LEU	0	0.016	0.014	54.095	0.001	0.001	0.000	0.000	0.000	0.000
258	D	268	VAL	0	-0.016	-0.005	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	269	GLN	0	-0.037	-0.023	48.910	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	270	GLH	0	-0.046	-0.030	41.184	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	271	GLY	0	0.057	0.051	43.084	0.002	0.002	0.000	0.000	0.000	0.000
262	D	272	THR	0	-0.039	-0.068	43.974	0.004	0.004	0.000	0.000	0.000	0.000
263	D	273	PHE	0	-0.033	0.003	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	274	ARG	1	0.831	0.865	43.136	0.055	0.055	0.000	0.000	0.000	0.000
265	D	275	VAL	0	-0.043	-0.018	49.350	0.000	0.000	0.000	0.000	0.000	0.000
266	D	276	GLY	0	-0.027	-0.009	49.945	0.000	0.000	0.000	0.000	0.000	0.000
267	D	277	ASP	-1	-0.741	-0.854	46.510	-0.056	-0.056	0.000	0.000	0.000	0.000
268	D	278	TYR	0	-0.059	-0.030	47.131	0.005	0.005	0.000	0.000	0.000	0.000
269	D	279	VAL	0	-0.008	-0.003	48.106	-0.002	-0.002	0.000	0.000	0.000	0.000
270	D	280	VAL	0	0.035	0.015	48.479	0.002	0.002	0.000	0.000	0.000	0.000
271	D	281	ALA	0	0.033	0.014	50.943	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	282	GLY	0	0.008	0.023	52.743	0.002	0.002	0.000	0.000	0.000	0.000
273	D	283	GLU	-1	-0.746	-0.859	53.655	-0.045	-0.045	0.000	0.000	0.000	0.000
274	D	284	ALA	0	-0.034	0.000	56.262	0.001	0.001	0.000	0.000	0.000	0.000
275	D	285	TYR	0	0.039	-0.009	53.002	-0.002	-0.002	0.000	0.000	0.000	0.000
276	D	286	GLY	0	-0.009	-0.017	53.136	0.003	0.003	0.000	0.000	0.000	0.000
277	D	287	ARG	1	0.857	0.936	48.609	0.043	0.043	0.000	0.000	0.000	0.000
278	D	288	ILE	0	-0.015	0.015	51.285	0.003	0.003	0.000	0.000	0.000	0.000
279	D	289	ARG	1	0.950	0.966	53.898	0.034	0.034	0.000	0.000	0.000	0.000
280	D	290	ALA	0	-0.005	-0.009	56.651	0.001	0.001	0.000	0.000	0.000	0.000
281	D	291	MET	0	0.000	0.012	51.990	-0.001	-0.001	0.000	0.000	0.000	0.000
282	D	292	MET	0	-0.063	-0.021	57.842	0.002	0.002	0.000	0.000	0.000	0.000
283	D	293	ASP	-1	-0.724	-0.863	59.600	-0.033	-0.033	0.000	0.000	0.000	0.000
284	D	294	ALA	0	0.007	0.003	60.767	0.001	0.001	0.000	0.000	0.000	0.000
285	D	295	ASH	0	-0.093	-0.093	62.843	0.001	0.001	0.000	0.000	0.000	0.000
286	D	296	GLY	0	-0.004	-0.003	64.372	0.001	0.001	0.000	0.000	0.000	0.000
287	D	297	ASN	0	-0.076	-0.034	60.961	0.001	0.001	0.000	0.000	0.000	0.000
288	D	298	GLN	0	-0.008	-0.007	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	299	ARG	0	-0.027	-0.019	55.027	-0.001	-0.001	0.000	0.000	0.000	0.000
290	D	300	LYS	1	0.922	0.934	52.132	0.032	0.032	0.000	0.000	0.000	0.000
291	D	301	GLU	-1	-0.766	-0.841	47.681	-0.048	-0.048	0.000	0.000	0.000	0.000
292	D	302	ALA	0	0.013	0.004	50.146	0.002	0.002	0.000	0.000	0.000	0.000
293	D	303	GLY	0	0.080	0.054	48.148	-0.002	-0.002	0.000	0.000	0.000	0.000
294	D	304	PRO	0	-0.010	0.000	45.962	0.002	0.002	0.000	0.000	0.000	0.000
295	D	305	GLY	0	0.001	0.002	49.056	0.001	0.001	0.000	0.000	0.000	0.000
296	D	306	SER	0	-0.043	-0.027	51.961	0.003	0.003	0.000	0.000	0.000	0.000
297	D	307	ALA	0	-0.003	-0.002	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	308	VAL	0	-0.002	-0.012	54.680	0.001	0.001	0.000	0.000	0.000	0.000
299	D	309	GLN	0	-0.042	-0.018	57.886	0.000	0.000	0.000	0.000	0.000	0.000
300	D	310	VAL	0	-0.020	-0.018	55.453	0.000	0.000	0.000	0.000	0.000	0.000
301	D	311	LEU	0	0.030	0.016	58.556	0.001	0.001	0.000	0.000	0.000	0.000
302	D	312	GLY	0	0.013	-0.023	56.902	0.000	0.000	0.000	0.000	0.000	0.000
303	D	313	PHE	0	-0.014	0.006	54.441	0.000	0.000	0.000	0.000	0.000	0.000
304	D	314	GLN	0	-0.060	-0.034	57.246	0.002	0.002	0.000	0.000	0.000	0.000
305	D	315	GLU	-1	-0.811	-0.879	58.560	-0.039	-0.039	0.000	0.000	0.000	0.000
306	D	316	LEU	0	-0.010	-0.019	60.180	0.000	0.000	0.000	0.000	0.000	0.000
307	D	317	PRO	0	-0.007	0.018	57.626	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	318	HIS	0	-0.042	-0.023	59.482	0.002	0.002	0.000	0.000	0.000	0.000
309	D	319	PRO	0	0.015	0.009	59.063	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	320	GLY	0	0.005	0.002	57.901	0.000	0.000	0.000	0.000	0.000	0.000
311	D	321	ASH	0	-0.087	-0.054	55.137	-0.002	-0.002	0.000	0.000	0.000	0.000
312	D	322	VAL	0	0.035	0.010	48.918	0.001	0.001	0.000	0.000	0.000	0.000
313	D	323	VAL	0	-0.052	-0.028	50.772	0.001	0.001	0.000	0.000	0.000	0.000
314	D	324	GLU	-1	-0.771	-0.870	46.582	-0.067	-0.067	0.000	0.000	0.000	0.000
315	D	325	TRP	0	0.005	-0.007	40.585	0.001	0.001	0.000	0.000	0.000	0.000
316	D	326	VAL	0	-0.011	-0.007	44.082	-0.003	-0.003	0.000	0.000	0.000	0.000
317	D	327	PRO	0	0.010	0.011	40.947	0.003	0.003	0.000	0.000	0.000	0.000
318	D	328	ASP	-1	-0.856	-0.933	43.505	-0.060	-0.060	0.000	0.000	0.000	0.000
319	D	329	LEU	0	0.015	-0.023	46.308	0.000	0.000	0.000	0.000	0.000	0.000
320	D	330	GLU	-1	-0.966	-0.963	46.444	-0.055	-0.055	0.000	0.000	0.000	0.000
321	D	331	ALA	0	0.035	0.009	44.560	0.000	0.000	0.000	0.000	0.000	0.000
322	D	332	ALA	0	-0.038	-0.017	46.611	0.000	0.000	0.000	0.000	0.000	0.000
323	D	333	LYS	1	0.809	0.901	49.598	0.046	0.046	0.000	0.000	0.000	0.000
324	D	334	GLU	-1	-0.903	-0.942	47.836	-0.056	-0.056	0.000	0.000	0.000	0.000
325	D	335	ILE	0	0.010	0.013	44.983	0.000	0.000	0.000	0.000	0.000	0.000
326	D	336	ALA	0	-0.004	0.001	49.373	0.001	0.001	0.000	0.000	0.000	0.000
327	D	337	GLU	-1	-0.819	-0.934	53.067	-0.044	-0.044	0.000	0.000	0.000	0.000
328	D	338	GLU	-1	-0.906	-0.943	48.149	-0.066	-0.066	0.000	0.000	0.000	0.000
329	D	339	ARG	1	0.805	0.873	48.043	0.064	0.064	0.000	0.000	0.000	0.000
330	D	340	LYS	1	0.816	0.925	53.893	0.044	0.044	0.000	0.000	0.000	0.000
331	D	341	GLU	-1	-0.796	-0.882	55.765	-0.042	-0.042	0.000	0.000	0.000	0.000
332	D	342	GLU	-1	-0.818	-0.863	52.464	-0.057	-0.057	0.000	0.000	0.000	0.000
333	D	343	ARG	1	0.792	0.849	56.316	0.043	0.043	0.000	0.000	0.000	0.000
334	D	344	LYS	1	0.769	0.854	59.118	0.044	0.044	0.000	0.000	0.000	0.000
335	D	345	ALA	0	0.032	0.019	58.616	0.002	0.002	0.000	0.000	0.000	0.000
336	D	346	ARG	1	0.806	0.878	55.630	0.054	0.054	0.000	0.000	0.000	0.000
337	D	347	GLH	0	-0.020	-0.018	61.404	0.001	0.001	0.000	0.000	0.000	0.000
338	D	348	GLH	0	-0.046	-0.023	63.241	0.002	0.002	0.000	0.000	0.000	0.000
339	D	349	GLH	0	0.019	-0.008	62.222	0.002	0.002	0.000	0.000	0.000	0.000
340	D	350	GLH	0	-0.030	-0.017	65.058	0.001	0.001	0.000	0.000	0.000	0.000
341	D	351	LYS	1	0.910	0.970	67.361	0.036	0.036	0.000	0.000	0.000	0.000
342	D	352	ALA	0	0.020	0.023	69.664	0.001	0.001	0.000	0.000	0.000	0.000
343	D	353	ARG	1	0.900	0.949	62.512	0.044	0.044	0.000	0.000	0.000	0.000
344	D	354	ARG	1	0.867	0.917	69.253	0.037	0.037	0.000	0.000	0.000	0.000
345	D	355	PRO	0	0.028	0.023	73.554	0.001	0.001	0.000	0.000	0.000	0.000
346	D	356	ARG	1	0.938	0.953	76.155	0.028	0.028	0.000	0.000	0.000	0.000
347	D	357	THR	0	0.065	0.040	75.195	0.001	0.001	0.000	0.000	0.000	0.000
348	D	358	MET	0	0.001	0.001	77.948	0.000	0.000	0.000	0.000	0.000	0.000
349	D	359	ALA	0	0.045	0.021	80.922	0.000	0.000	0.000	0.000	0.000	0.000
350	D	360	GLU	-1	-0.858	-0.914	73.916	-0.034	-0.034	0.000	0.000	0.000	0.000
351	D	361	LEU	0	-0.014	-0.007	76.095	-0.001	-0.001	0.000	0.000	0.000	0.000
352	D	362	LEU	0	0.017	0.020	77.835	0.000	0.000	0.000	0.000	0.000	0.000
353	D	363	ARG	1	0.953	0.960	78.534	0.030	0.030	0.000	0.000	0.000	0.000
354	D	364	ALA	0	0.001	-0.004	73.666	0.000	0.000	0.000	0.000	0.000	0.000
355	D	365	MET	0	-0.026	0.000	74.504	-0.001	-0.001	0.000	0.000	0.000	0.000
356	D	366	GLN	0	-0.064	-0.050	76.381	0.000	0.000	0.000	0.000	0.000	0.000
357	D	367	GLU	-1	-0.927	-0.955	73.287	-0.034	-0.034	0.000	0.000	0.000	0.000
358	D	368	GLU	-1	-0.837	-0.887	70.204	-0.038	-0.038	0.000	0.000	0.000	0.000
359	D	369	GLY	0	-0.035	-0.038	73.520	0.001	0.001	0.000	0.000	0.000	0.000
360	D	370	ARG	1	0.800	0.904	75.339	0.031	0.031	0.000	0.000	0.000	0.000
361	D	371	LYS	1	0.978	0.981	73.136	0.033	0.033	0.000	0.000	0.000	0.000
362	D	372	GLU	-1	-0.851	-0.921	74.600	-0.034	-0.034	0.000	0.000	0.000	0.000
363	D	373	LEU	0	-0.015	-0.003	76.722	0.000	0.000	0.000	0.000	0.000	0.000
364	D	374	ASN	0	-0.004	-0.012	70.789	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	375	LEU	0	-0.044	-0.029	73.233	0.001	0.001	0.000	0.000	0.000	0.000
366	D	376	ILE	0	0.003	0.011	69.219	-0.001	-0.001	0.000	0.000	0.000	0.000
367	D	377	LEU	0	-0.040	-0.014	71.941	0.001	0.001	0.000	0.000	0.000	0.000
368	D	378	ARG	0	-0.041	-0.038	65.919	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	379	ALA	0	0.008	-0.005	73.154	0.001	0.001	0.000	0.000	0.000	0.000
370	D	380	ASP	-1	-0.852	-0.935	73.811	-0.032	-0.032	0.000	0.000	0.000	0.000
371	D	381	THR	0	-0.029	-0.019	73.492	-0.001	-0.001	0.000	0.000	0.000	0.000
372	D	382	GLN	0	0.083	0.017	67.465	0.000	0.000	0.000	0.000	0.000	0.000
373	D	383	GLY	0	0.001	0.019	72.488	0.000	0.000	0.000	0.000	0.000	0.000
374	D	384	SER	0	-0.031	-0.024	75.872	0.001	0.001	0.000	0.000	0.000	0.000
375	D	385	LEU	0	-0.019	0.011	71.100	0.001	0.001	0.000	0.000	0.000	0.000
376	D	386	GLU	-1	-0.853	-0.925	73.373	-0.036	-0.036	0.000	0.000	0.000	0.000
377	D	387	ALA	0	-0.061	-0.026	75.890	0.001	0.001	0.000	0.000	0.000	0.000
378	D	388	ILE	0	0.005	-0.003	77.339	0.001	0.001	0.000	0.000	0.000	0.000
379	D	389	GLN	0	0.017	-0.015	72.029	0.000	0.000	0.000	0.000	0.000	0.000
380	D	390	HIS	0	0.015	0.014	76.802	0.000	0.000	0.000	0.000	0.000	0.000
381	D	391	ILE	0	-0.047	-0.027	78.852	0.000	0.000	0.000	0.000	0.000	0.000
382	D	392	LEU	0	0.013	0.019	77.447	0.001	0.001	0.000	0.000	0.000	0.000
383	D	393	ALA	0	-0.059	-0.007	76.726	0.000	0.000	0.000	0.000	0.000	0.000
384	D	401	LYS	1	0.944	0.951	72.946	0.033	0.033	0.000	0.000	0.000	0.000
385	D	402	ILE	0	-0.095	-0.048	66.635	-0.001	-0.001	0.000	0.000	0.000	0.000
386	D	403	ASN	0	0.041	0.015	67.965	-0.001	-0.001	0.000	0.000	0.000	0.000
387	D	404	ILE	0	-0.070	-0.033	69.632	0.000	0.000	0.000	0.000	0.000	0.000
388	D	405	LEU	0	-0.005	0.010	70.066	0.001	0.001	0.000	0.000	0.000	0.000
389	D	406	LEU	0	0.023	0.033	64.954	-0.001	-0.001	0.000	0.000	0.000	0.000
390	D	407	ALA	0	0.015	0.002	67.972	0.001	0.001	0.000	0.000	0.000	0.000
391	D	408	GLN	0	-0.007	-0.005	65.232	-0.002	-0.002	0.000	0.000	0.000	0.000
392	D	409	VAL	0	-0.011	-0.009	68.584	0.001	0.001	0.000	0.000	0.000	0.000
393	D	410	GLY	0	0.018	0.015	69.322	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	411	ALA	0	-0.019	-0.016	71.496	0.001	0.001	0.000	0.000	0.000	0.000
395	D	412	PRO	0	0.011	0.012	70.885	-0.001	-0.001	0.000	0.000	0.000	0.000
396	D	413	THR	0	0.027	0.021	65.763	0.000	0.000	0.000	0.000	0.000	0.000
397	D	414	GLU	-1	-0.898	-0.972	66.151	-0.040	-0.040	0.000	0.000	0.000	0.000
398	D	415	SER	0	-0.035	-0.022	63.822	0.000	0.000	0.000	0.000	0.000	0.000
399	D	416	ASP	-1	-0.728	-0.860	65.580	-0.041	-0.041	0.000	0.000	0.000	0.000
400	D	417	VAL	0	-0.036	-0.025	68.438	0.001	0.001	0.000	0.000	0.000	0.000
401	D	418	LEU	0	-0.001	-0.002	63.314	0.000	0.000	0.000	0.000	0.000	0.000
402	D	419	LEU	0	0.016	0.015	63.461	0.000	0.000	0.000	0.000	0.000	0.000
403	D	420	ALA	0	0.027	0.017	67.105	0.000	0.000	0.000	0.000	0.000	0.000
404	D	421	GLN	0	-0.081	-0.051	67.775	0.001	0.001	0.000	0.000	0.000	0.000
405	D	422	THR	0	-0.094	-0.047	63.978	0.000	0.000	0.000	0.000	0.000	0.000
406	D	423	ALA	0	0.045	0.019	67.041	0.000	0.000	0.000	0.000	0.000	0.000
407	D	424	ASN	0	-0.068	-0.029	69.450	0.001	0.001	0.000	0.000	0.000	0.000
408	D	425	ALA	0	0.025	0.037	71.073	0.001	0.001	0.000	0.000	0.000	0.000
409	D	426	ALA	0	0.009	0.003	72.990	0.000	0.000	0.000	0.000	0.000	0.000
410	D	427	ILE	0	0.032	0.011	72.197	-0.001	-0.001	0.000	0.000	0.000	0.000
411	D	428	LEU	0	-0.037	-0.022	74.806	0.001	0.001	0.000	0.000	0.000	0.000
412	D	429	ALA	0	0.005	0.010	76.202	-0.001	-0.001	0.000	0.000	0.000	0.000
413	D	430	PHE	0	0.007	-0.009	77.452	0.001	0.001	0.000	0.000	0.000	0.000
414	D	431	GLY	0	-0.018	0.005	78.343	-0.001	-0.001	0.000	0.000	0.000	0.000
415	D	432	VAL	0	-0.011	-0.008	74.940	0.001	0.001	0.000	0.000	0.000	0.000
416	D	433	ASN	0	-0.019	-0.022	77.893	0.001	0.001	0.000	0.000	0.000	0.000
417	D	434	PRO	0	0.035	0.015	75.746	-0.001	-0.001	0.000	0.000	0.000	0.000
418	D	435	PRO	0	0.026	0.013	72.308	0.001	0.001	0.000	0.000	0.000	0.000
419	D	436	GLY	0	0.028	0.010	75.525	0.000	0.000	0.000	0.000	0.000	0.000
420	D	437	SER	0	-0.003	-0.006	71.815	0.000	0.000	0.000	0.000	0.000	0.000
421	D	438	VAL	0	0.059	0.026	71.258	0.000	0.000	0.000	0.000	0.000	0.000
422	D	439	LYS	1	0.864	0.917	73.585	0.029	0.029	0.000	0.000	0.000	0.000
423	D	440	LYS	1	0.971	0.993	75.089	0.032	0.032	0.000	0.000	0.000	0.000
424	D	441	LYS	1	0.822	0.894	68.403	0.038	0.038	0.000	0.000	0.000	0.000
425	D	442	ALA	0	0.023	0.009	73.183	0.000	0.000	0.000	0.000	0.000	0.000
426	D	443	GLU	-1	-0.846	-0.921	75.550	-0.028	-0.028	0.000	0.000	0.000	0.000
427	D	444	GLU	-1	-0.920	-0.944	69.974	-0.036	-0.036	0.000	0.000	0.000	0.000
428	D	445	LYS	1	0.894	0.973	71.671	0.033	0.033	0.000	0.000	0.000	0.000
429	D	446	GLY	0	-0.011	-0.012	74.323	0.000	0.000	0.000	0.000	0.000	0.000
430	D	447	VAL	0	-0.031	-0.005	77.151	-0.001	-0.001	0.000	0.000	0.000	0.000
431	D	448	LEU	0	0.012	0.002	78.402	0.001	0.001	0.000	0.000	0.000	0.000
432	D	449	LEU	0	-0.053	-0.005	75.179	0.000	0.000	0.000	0.000	0.000	0.000
433	D	450	LYS	1	0.856	0.920	78.707	0.027	0.027	0.000	0.000	0.000	0.000
434	D	451	THR	0	-0.015	-0.004	80.122	-0.001	-0.001	0.000	0.000	0.000	0.000
435	D	452	PHE	0	-0.002	0.012	81.699	0.001	0.001	0.000	0.000	0.000	0.000
436	D	453	ARG	1	0.898	0.935	82.750	0.026	0.026	0.000	0.000	0.000	0.000
437	D	454	ILE	0	-0.035	-0.019	84.866	0.000	0.000	0.000	0.000	0.000	0.000
438	D	455	ILE	0	0.032	0.017	81.342	0.001	0.001	0.000	0.000	0.000	0.000
439	D	456	TYR	0	0.027	0.014	84.630	0.000	0.000	0.000	0.000	0.000	0.000
440	D	457	ASP	-1	-0.757	-0.886	85.840	-0.026	-0.026	0.000	0.000	0.000	0.000
441	D	458	LEU	0	-0.005	-0.001	79.414	0.000	0.000	0.000	0.000	0.000	0.000
442	D	459	VAL	0	-0.018	-0.021	82.160	0.000	0.000	0.000	0.000	0.000	0.000
443	D	460	ASP	-1	-0.842	-0.898	83.882	-0.025	-0.025	0.000	0.000	0.000	0.000
444	D	461	GLU	-1	-0.796	-0.879	84.807	-0.025	-0.025	0.000	0.000	0.000	0.000
445	D	462	VAL	0	-0.020	-0.011	80.376	0.000	0.000	0.000	0.000	0.000	0.000
446	D	463	ARG	1	0.842	0.898	83.469	0.026	0.026	0.000	0.000	0.000	0.000
447	D	464	ASN	0	-0.024	-0.017	86.146	0.001	0.001	0.000	0.000	0.000	0.000
448	D	465	MET	0	-0.034	0.006	82.256	0.000	0.000	0.000	0.000	0.000	0.000
449	D	466	VAL	0	-0.007	-0.002	85.315	0.000	0.000	0.000	0.000	0.000	0.000
450	D	467	LYS	1	0.831	0.907	87.269	0.024	0.024	0.000	0.000	0.000	0.000
451	D	468	GLY	0	0.028	0.013	89.530	0.001	0.001	0.000	0.000	0.000	0.000
452	D	469	GLN	0	-0.002	0.012	85.612	-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)