FMO DATABASE

FMODB ID: 3JN3L

Calculation Name: 3B46-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 3B46

Chain ID: A

ChEMBL ID:

UniProt ID: P47039

Base Structure: X-ray

Registration Date: 2023-09-20

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	427
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7993386.557366
FMO2-HF: Nuclear repulsion	7825951.66742
FMO2-HF: Total energy	-167434.889947
FMO2-MP2: Total energy	-167929.843154

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(A:18:PRO)

Summations of interaction energy for fragment #1(A:18:PRO)

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.
-1.228	1.592	0.389	-1.319	-1.889	0.002

Interaction energy analysis for fragmet #1(A:18:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	20	VAL	0	0.029	0.024	2.456	-1.332	1.440	0.390	-1.308	-1.853	0.002
4	A	21	VAL	0	-0.011	0.003	4.701	0.092	0.140	-0.001	-0.011	-0.036	0.000
5	A	22	ALA	0	0.020	0.013	8.457	0.032	0.032	0.000	0.000	0.000	0.000
6	A	23	ASN	0	0.043	0.011	10.291	0.139	0.139	0.000	0.000	0.000	0.000
7	A	24	LYS	1	1.032	0.992	14.049	0.334	0.334	0.000	0.000	0.000	0.000
8	A	25	TYR	0	-0.046	-0.017	15.911	0.001	0.001	0.000	0.000	0.000	0.000
9	A	26	PHE	0	0.032	0.020	14.866	0.008	0.008	0.000	0.000	0.000	0.000
10	A	27	THR	0	-0.051	-0.027	11.713	0.021	0.021	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.064	-0.051	14.767	0.040	0.040	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.029	-0.010	18.150	0.061	0.061	0.000	0.000	0.000	0.000
13	A	30	THR	0	-0.002	-0.013	16.758	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	31	ALA	0	-0.044	-0.011	18.601	0.004	0.004	0.000	0.000	0.000	0.000
15	A	32	LYS	1	0.898	0.962	21.826	0.160	0.160	0.000	0.000	0.000	0.000
16	A	33	ASP	-1	-0.822	-0.886	23.209	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	34	VAL	0	0.027	-0.017	25.920	0.007	0.007	0.000	0.000	0.000	0.000
18	A	35	TRP	0	-0.019	0.001	27.116	0.021	0.021	0.000	0.000	0.000	0.000
19	A	36	SER	0	-0.044	-0.025	23.511	0.004	0.004	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.011	0.002	25.795	0.008	0.008	0.000	0.000	0.000	0.000
21	A	38	THR	0	-0.027	-0.019	27.880	0.015	0.015	0.000	0.000	0.000	0.000
22	A	39	ASN	0	-0.054	-0.045	27.736	0.011	0.011	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.877	-0.930	24.114	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	41	ALA	0	0.020	0.008	28.452	0.009	0.009	0.000	0.000	0.000	0.000
25	A	42	ALA	0	0.008	0.007	31.915	0.008	0.008	0.000	0.000	0.000	0.000
26	A	43	ALA	0	-0.065	-0.030	29.201	0.006	0.006	0.000	0.000	0.000	0.000
27	A	44	LYS	1	0.917	0.946	28.570	0.082	0.082	0.000	0.000	0.000	0.000
28	A	45	ALA	0	0.055	0.055	32.738	0.006	0.006	0.000	0.000	0.000	0.000
29	A	46	ALA	0	-0.023	0.019	35.461	0.006	0.006	0.000	0.000	0.000	0.000
30	A	47	ASN	0	-0.071	-0.077	35.528	0.006	0.006	0.000	0.000	0.000	0.000
31	A	48	ASN	0	-0.016	-0.004	38.496	0.003	0.003	0.000	0.000	0.000	0.000
32	A	49	SER	0	0.004	0.029	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.834	0.882	43.440	0.041	0.041	0.000	0.000	0.000	0.000
34	A	51	ASN	0	0.019	0.004	39.532	0.001	0.001	0.000	0.000	0.000	0.000
35	A	52	GLN	0	0.007	0.023	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	53	GLY	0	-0.042	-0.022	42.765	0.002	0.002	0.000	0.000	0.000	0.000
37	A	54	ARG	1	0.864	0.938	43.582	0.046	0.046	0.000	0.000	0.000	0.000
38	A	55	GLU	-1	-0.922	-0.946	41.354	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	56	LEU	0	-0.012	-0.010	36.000	0.001	0.001	0.000	0.000	0.000	0.000
40	A	57	ILE	0	0.031	0.027	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	58	ASN	0	0.012	-0.004	34.658	0.000	0.000	0.000	0.000	0.000	0.000
42	A	59	LEU	0	0.029	0.016	38.975	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	60	GLY	0	0.069	0.027	36.306	0.000	0.000	0.000	0.000	0.000	0.000
44	A	61	GLN	0	-0.020	-0.011	33.593	0.000	0.000	0.000	0.000	0.000	0.000
45	A	62	GLY	0	0.061	0.033	34.872	0.005	0.005	0.000	0.000	0.000	0.000
46	A	63	PHE	0	-0.053	-0.020	32.175	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	64	PHE	0	0.034	0.024	36.915	0.002	0.002	0.000	0.000	0.000	0.000
48	A	65	SER	0	-0.002	0.014	38.270	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	66	TYR	0	0.018	0.036	40.008	0.001	0.001	0.000	0.000	0.000	0.000
50	A	67	SER	0	-0.018	-0.018	40.940	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	68	PRO	0	0.014	0.016	40.392	0.003	0.003	0.000	0.000	0.000	0.000
52	A	69	PRO	0	0.015	0.026	43.172	0.004	0.004	0.000	0.000	0.000	0.000
53	A	70	GLN	0	0.109	0.031	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	71	PHE	0	-0.095	-0.061	47.489	0.000	0.000	0.000	0.000	0.000	0.000
55	A	72	ALA	0	0.072	0.049	43.634	0.000	0.000	0.000	0.000	0.000	0.000
56	A	73	ILE	0	0.007	0.008	41.591	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	74	LYS	1	0.922	0.949	43.934	0.057	0.057	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.816	-0.865	45.427	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	76	ALA	0	0.008	-0.007	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	77	GLN	0	-0.038	-0.029	41.817	0.001	0.001	0.000	0.000	0.000	0.000
61	A	78	LYS	1	0.958	0.988	43.337	0.060	0.060	0.000	0.000	0.000	0.000
62	A	79	ALA	0	0.014	0.013	42.098	0.001	0.001	0.000	0.000	0.000	0.000
63	A	80	LEU	0	-0.033	-0.018	37.518	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	81	ASP	-1	-0.887	-0.929	41.266	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	82	ILE	0	-0.080	-0.031	43.607	0.003	0.003	0.000	0.000	0.000	0.000
66	A	83	PRO	0	0.052	0.016	41.838	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	84	MET	0	0.021	-0.010	39.761	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.078	-0.009	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	86	ASN	0	-0.040	-0.034	36.669	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	87	GLN	0	-0.008	0.004	35.138	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	88	TYR	0	0.024	0.030	28.420	0.003	0.003	0.000	0.000	0.000	0.000
72	A	89	SER	0	0.000	-0.013	35.059	0.010	0.010	0.000	0.000	0.000	0.000
73	A	90	PRO	0	-0.025	-0.020	36.361	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	91	THR	0	0.012	-0.008	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.911	0.957	35.885	0.088	0.088	0.000	0.000	0.000	0.000
76	A	93	GLY	0	0.043	0.024	38.457	0.002	0.002	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.889	0.941	39.484	0.093	0.093	0.000	0.000	0.000	0.000
78	A	95	PRO	0	0.028	0.006	41.844	0.001	0.001	0.000	0.000	0.000	0.000
79	A	96	SER	0	-0.011	-0.005	44.934	0.001	0.001	0.000	0.000	0.000	0.000
80	A	97	LEU	0	0.039	0.015	40.417	0.003	0.003	0.000	0.000	0.000	0.000
81	A	98	ILE	0	0.031	0.015	42.143	0.001	0.001	0.000	0.000	0.000	0.000
82	A	99	ASN	0	0.004	-0.011	45.233	0.003	0.003	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.036	-0.012	46.977	0.003	0.003	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.016	-0.005	42.721	0.002	0.002	0.000	0.000	0.000	0.000
85	A	102	ILE	0	0.004	0.019	47.445	0.002	0.002	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.903	0.964	50.050	0.058	0.058	0.000	0.000	0.000	0.000
87	A	104	LEU	0	-0.051	-0.030	47.785	0.002	0.002	0.000	0.000	0.000	0.000
88	A	105	TYR	0	-0.016	-0.058	45.647	0.000	0.000	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.026	-0.018	50.939	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.054	-0.028	53.768	0.001	0.001	0.000	0.000	0.000	0.000
91	A	108	ILE	0	-0.026	0.009	51.003	0.001	0.001	0.000	0.000	0.000	0.000
92	A	109	TYR	0	0.004	0.013	47.060	0.000	0.000	0.000	0.000	0.000	0.000
93	A	110	ASN	0	0.028	0.004	53.663	0.000	0.000	0.000	0.000	0.000	0.000
94	A	111	THR	0	-0.034	-0.028	53.499	0.001	0.001	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.932	-0.950	54.837	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.051	-0.024	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	LYS	1	0.976	0.985	50.237	0.056	0.056	0.000	0.000	0.000	0.000
98	A	115	ALA	0	0.039	-0.001	45.778	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.950	-0.970	44.941	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	117	ASN	0	0.003	0.004	44.923	0.000	0.000	0.000	0.000	0.000	0.000
101	A	118	VAL	0	-0.007	-0.007	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	119	THR	0	0.008	0.008	37.738	0.001	0.001	0.000	0.000	0.000	0.000
103	A	120	VAL	0	-0.041	-0.020	36.881	0.000	0.000	0.000	0.000	0.000	0.000
104	A	121	THR	0	-0.007	0.007	33.521	0.000	0.000	0.000	0.000	0.000	0.000
105	A	122	THR	0	-0.013	-0.010	29.546	0.004	0.004	0.000	0.000	0.000	0.000
106	A	123	GLY	0	-0.034	-0.010	31.186	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	124	ALA	0	0.048	0.001	33.690	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	125	ASN	0	0.000	-0.014	29.662	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	126	GLU	-1	-0.727	-0.865	28.144	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	127	GLY	0	0.049	0.016	30.280	0.001	0.001	0.000	0.000	0.000	0.000
111	A	128	ILE	0	0.005	-0.006	32.681	0.004	0.004	0.000	0.000	0.000	0.000
112	A	129	LEU	0	-0.029	-0.003	25.738	0.003	0.003	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.002	-0.007	30.155	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	CYS	0	-0.070	-0.036	31.620	0.008	0.008	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.015	-0.007	30.570	0.004	0.004	0.000	0.000	0.000	0.000
116	A	133	MET	0	0.010	-0.005	25.069	0.003	0.003	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.030	-0.009	30.007	0.002	0.002	0.000	0.000	0.000	0.000
118	A	135	LEU	0	-0.040	-0.022	33.062	0.008	0.008	0.000	0.000	0.000	0.000
119	A	136	LEU	0	-0.052	-0.015	30.297	0.008	0.008	0.000	0.000	0.000	0.000
120	A	137	ASN	0	-0.001	0.017	30.660	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	138	ALA	0	0.036	0.011	27.498	0.000	0.000	0.000	0.000	0.000	0.000
122	A	139	GLY	0	-0.061	-0.021	29.112	0.010	0.010	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.800	-0.904	31.298	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.905	-0.958	32.494	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	142	VAL	0	0.001	-0.001	33.404	0.003	0.003	0.000	0.000	0.000	0.000
126	A	143	ILE	0	0.010	0.015	35.243	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	144	VAL	0	-0.025	-0.012	34.179	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.014	-0.001	37.475	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.765	-0.875	37.069	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	147	PRO	0	0.013	-0.005	38.210	0.005	0.005	0.000	0.000	0.000	0.000
131	A	148	PHE	0	0.017	0.011	31.814	0.002	0.002	0.000	0.000	0.000	0.000
132	A	149	PHE	0	0.004	-0.008	32.251	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	ASP	-1	-0.815	-0.915	29.316	-0.171	-0.171	0.000	0.000	0.000	0.000
134	A	151	GLN	0	-0.010	-0.017	25.772	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.056	-0.100	28.969	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	153	ILE	0	0.029	0.022	27.478	0.000	0.000	0.000	0.000	0.000	0.000
137	A	154	PRO	0	0.048	0.037	24.250	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	155	ASN	0	-0.018	-0.002	25.351	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.027	0.011	27.488	0.000	0.000	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.853	-0.904	25.209	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	158	LEU	0	-0.090	-0.040	20.266	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	159	CYS	0	-0.118	-0.041	23.566	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	160	GLY	0	-0.028	-0.011	25.192	0.014	0.014	0.000	0.000	0.000	0.000
144	A	161	GLY	0	-0.004	0.008	26.385	0.014	0.014	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.935	0.958	28.424	0.097	0.097	0.000	0.000	0.000	0.000
146	A	163	VAL	0	0.037	0.008	30.047	0.007	0.007	0.000	0.000	0.000	0.000
147	A	164	VAL	0	-0.040	-0.014	32.645	0.003	0.003	0.000	0.000	0.000	0.000
148	A	165	TYR	0	0.043	0.012	31.226	0.000	0.000	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.008	0.007	37.774	0.004	0.004	0.000	0.000	0.000	0.000
150	A	167	PRO	0	-0.036	-0.038	41.161	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	168	ILE	0	-0.016	0.031	42.708	0.003	0.003	0.000	0.000	0.000	0.000
152	A	169	ASN	0	-0.052	-0.042	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	170	PRO	0	0.073	0.036	45.708	0.001	0.001	0.000	0.000	0.000	0.000
154	A	171	PRO	0	0.036	0.034	48.379	0.002	0.002	0.000	0.000	0.000	0.000
155	A	172	LYS	1	0.960	0.976	51.698	0.043	0.043	0.000	0.000	0.000	0.000
156	A	173	GLU	-1	-0.914	-0.974	53.425	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	174	LEU	0	-0.079	-0.049	46.987	0.000	0.000	0.000	0.000	0.000	0.000
158	A	175	ASP	-1	-0.893	-0.924	50.288	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	176	GLN	0	-0.083	-0.046	52.139	0.003	0.003	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.751	0.855	55.411	0.044	0.044	0.000	0.000	0.000	0.000
161	A	178	ASN	0	0.035	0.026	54.031	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	179	THR	0	-0.018	0.002	51.780	0.000	0.000	0.000	0.000	0.000	0.000
163	A	180	ARG	1	0.919	0.958	53.416	0.043	0.043	0.000	0.000	0.000	0.000
164	A	181	GLY	0	0.075	0.021	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.994	-1.004	51.102	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	183	GLU	-1	-0.788	-0.879	52.890	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	184	TRP	0	-0.035	-0.006	44.244	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	THR	0	-0.018	-0.024	49.578	0.000	0.000	0.000	0.000	0.000	0.000
169	A	186	ILE	0	0.006	-0.005	45.504	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	187	ASP	-1	-0.811	-0.906	47.729	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	188	PHE	0	-0.004	-0.041	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	189	GLU	-1	-0.938	-0.933	49.936	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	190	GLN	0	-0.020	-0.028	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	191	PHE	0	-0.049	-0.030	42.516	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.846	-0.912	45.167	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.897	0.944	46.655	0.052	0.052	0.000	0.000	0.000	0.000
177	A	194	ALA	0	-0.018	-0.001	41.219	0.000	0.000	0.000	0.000	0.000	0.000
178	A	195	ILE	0	-0.028	0.003	41.344	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	196	THR	0	-0.030	-0.021	39.497	0.004	0.004	0.000	0.000	0.000	0.000
180	A	197	SER	0	-0.039	-0.026	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	198	LYS	1	0.887	0.938	33.089	0.101	0.101	0.000	0.000	0.000	0.000
182	A	199	THR	0	-0.013	0.015	36.983	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	200	LYS	1	0.855	0.933	35.859	0.107	0.107	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.023	-0.041	37.196	0.002	0.002	0.000	0.000	0.000	0.000
185	A	202	VAL	0	0.021	0.024	38.386	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.017	-0.005	34.102	0.000	0.000	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.018	0.002	38.727	0.002	0.002	0.000	0.000	0.000	0.000
188	A	205	ASN	0	-0.038	-0.023	39.563	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	206	THR	0	0.043	0.022	41.588	0.004	0.004	0.000	0.000	0.000	0.000
190	A	207	PRO	0	0.012	-0.018	44.800	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	208	HIS	0	0.011	0.013	40.537	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	209	ASN	0	-0.058	0.004	36.656	0.005	0.005	0.000	0.000	0.000	0.000
193	A	210	PRO	0	0.010	-0.016	38.557	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.008	-0.008	40.948	0.003	0.003	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.004	0.008	44.113	0.003	0.003	0.000	0.000	0.000	0.000
196	A	213	LYS	1	0.843	0.905	45.959	0.064	0.064	0.000	0.000	0.000	0.000
197	A	214	VAL	0	-0.065	-0.033	46.954	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	215	PHE	0	-0.030	-0.017	44.924	0.002	0.002	0.000	0.000	0.000	0.000
199	A	216	THR	0	0.108	0.058	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	217	ARG	1	1.031	1.002	52.747	0.049	0.049	0.000	0.000	0.000	0.000
201	A	218	GLU	-1	-0.861	-0.940	54.877	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.804	-0.874	50.889	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	220	LEU	0	-0.033	-0.027	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	221	THR	0	-0.030	-0.032	50.910	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	222	THR	0	-0.106	-0.031	52.163	0.000	0.000	0.000	0.000	0.000	0.000
206	A	223	LEU	0	0.073	0.032	45.062	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	GLY	0	0.053	0.005	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	ASN	0	0.005	-0.024	49.889	0.000	0.000	0.000	0.000	0.000	0.000
209	A	226	ILE	0	-0.002	0.018	48.109	0.001	0.001	0.000	0.000	0.000	0.000
210	A	227	CYS	0	-0.005	-0.007	45.622	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	228	VAL	0	0.005	0.033	47.289	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	229	LYS	1	0.848	0.924	49.645	0.051	0.051	0.000	0.000	0.000	0.000
213	A	230	HIS	1	0.778	0.876	46.045	0.061	0.061	0.000	0.000	0.000	0.000
214	A	231	ASN	0	-0.011	0.008	44.828	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	232	VAL	0	-0.028	0.004	41.255	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.016	-0.001	39.894	0.002	0.002	0.000	0.000	0.000	0.000
217	A	234	ILE	0	0.014	-0.003	41.174	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	235	ILE	0	-0.007	0.005	35.692	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	SER	0	-0.055	-0.080	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.762	-0.815	37.250	-0.116	-0.116	0.000	0.000	0.000	0.000
221	A	238	GLU	-1	-0.762	-0.859	40.132	-0.075	-0.075	0.000	0.000	0.000	0.000
222	A	239	VAL	0	-0.005	0.000	37.576	0.003	0.003	0.000	0.000	0.000	0.000
223	A	240	TYR	0	-0.043	-0.015	38.791	0.001	0.001	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.772	-0.857	43.576	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	242	HIS	1	0.846	0.925	45.281	0.079	0.079	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.057	-0.003	44.512	0.003	0.003	0.000	0.000	0.000	0.000
227	A	244	TYR	0	0.043	0.027	47.747	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	245	PHE	0	-0.034	-0.043	48.788	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	THR	0	0.020	0.020	53.513	0.001	0.001	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.886	-0.945	55.457	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.081	-0.051	55.974	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	249	PHE	0	0.024	0.026	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	250	THR	0	-0.035	-0.022	52.000	0.002	0.002	0.000	0.000	0.000	0.000
234	A	251	ARG	1	0.914	0.972	47.338	0.068	0.068	0.000	0.000	0.000	0.000
235	A	252	ILE	0	0.096	0.039	46.201	0.003	0.003	0.000	0.000	0.000	0.000
236	A	253	ALA	0	0.007	0.005	47.281	0.002	0.002	0.000	0.000	0.000	0.000
237	A	254	THR	0	-0.114	-0.067	49.208	0.002	0.002	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.055	-0.009	52.187	0.003	0.003	0.000	0.000	0.000	0.000
239	A	256	SER	0	0.046	0.006	53.409	0.002	0.002	0.000	0.000	0.000	0.000
240	A	257	PRO	0	-0.001	0.007	53.300	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.873	-0.943	52.236	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	259	ILE	0	-0.022	0.015	48.748	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.010	0.013	48.178	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	261	GLN	0	-0.046	-0.030	47.816	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	262	LEU	0	0.021	0.020	44.272	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	263	THR	0	-0.014	0.008	43.948	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	264	LEU	0	-0.059	-0.017	38.324	0.001	0.001	0.000	0.000	0.000	0.000
248	A	265	THR	0	0.025	0.008	41.343	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	266	VAL	0	-0.027	-0.009	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	267	GLY	0	0.054	0.039	40.057	0.004	0.004	0.000	0.000	0.000	0.000
251	A	268	SER	0	-0.008	-0.040	36.790	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.012	0.018	38.760	0.006	0.006	0.000	0.000	0.000	0.000
253	A	270	GLY	0	-0.006	0.006	37.219	0.004	0.004	0.000	0.000	0.000	0.000
254	A	271	LLP	-1	-0.700	-0.831	32.961	-0.149	-0.149	0.000	0.000	0.000	0.000
255	A	272	SER	0	-0.043	-0.022	40.173	0.007	0.007	0.000	0.000	0.000	0.000
256	A	273	PHE	0	-0.053	-0.057	42.058	0.006	0.006	0.000	0.000	0.000	0.000
257	A	274	ALA	0	0.046	0.023	41.011	0.001	0.001	0.000	0.000	0.000	0.000
258	A	275	ALA	0	0.030	0.009	38.503	0.000	0.000	0.000	0.000	0.000	0.000
259	A	276	THR	0	0.026	0.005	34.490	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	277	GLY	0	0.018	0.017	32.397	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	278	TRP	0	-0.056	-0.045	32.733	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	279	ARG	1	0.763	0.862	29.660	0.154	0.154	0.000	0.000	0.000	0.000
263	A	280	ILE	0	0.034	0.011	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	281	GLY	0	0.020	0.000	36.049	0.002	0.002	0.000	0.000	0.000	0.000
265	A	282	TRP	0	-0.017	-0.009	37.317	0.001	0.001	0.000	0.000	0.000	0.000
266	A	283	VAL	0	0.007	0.015	36.982	0.000	0.000	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.017	-0.006	40.225	0.002	0.002	0.000	0.000	0.000	0.000
268	A	285	SER	0	-0.011	-0.016	43.265	0.000	0.000	0.000	0.000	0.000	0.000
269	A	286	LEU	0	0.027	0.012	45.221	0.001	0.001	0.000	0.000	0.000	0.000
270	A	287	ASN	0	-0.008	0.009	45.454	0.002	0.002	0.000	0.000	0.000	0.000
271	A	288	ALA	0	0.044	0.010	44.512	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	289	GLU	-1	-0.923	-0.951	42.483	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	290	LEU	0	0.033	0.048	40.165	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	291	LEU	0	-0.001	-0.005	39.604	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	292	SER	0	-0.153	-0.104	38.787	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	293	TYR	0	0.005	0.006	35.968	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.055	0.042	34.495	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	295	ALA	0	-0.043	-0.025	34.027	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	296	LYS	1	0.918	0.952	33.649	0.096	0.096	0.000	0.000	0.000	0.000
280	A	297	ALA	0	0.023	0.022	30.397	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	298	HIS	0	0.009	-0.017	29.497	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	299	THR	0	-0.081	-0.051	30.163	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	300	ARG	1	0.871	0.922	26.972	0.146	0.146	0.000	0.000	0.000	0.000
284	A	301	ILE	0	-0.004	0.020	25.290	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	302	CYS	0	-0.011	-0.010	25.470	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	303	PHE	0	-0.051	0.012	27.887	0.006	0.006	0.000	0.000	0.000	0.000
287	A	304	ALA	0	-0.011	-0.005	30.280	0.014	0.014	0.000	0.000	0.000	0.000
288	A	305	SER	0	0.057	0.045	31.278	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	306	PRO	0	0.010	0.000	31.483	0.007	0.007	0.000	0.000	0.000	0.000
290	A	307	SER	0	0.015	-0.008	33.794	0.004	0.004	0.000	0.000	0.000	0.000
291	A	308	PRO	0	0.053	0.025	35.708	0.005	0.005	0.000	0.000	0.000	0.000
292	A	309	LEU	0	0.040	0.018	34.600	0.005	0.005	0.000	0.000	0.000	0.000
293	A	310	GLN	0	0.034	0.024	36.350	0.008	0.008	0.000	0.000	0.000	0.000
294	A	311	GLU	-1	-0.852	-0.919	39.807	-0.071	-0.071	0.000	0.000	0.000	0.000
295	A	312	ALA	0	0.010	0.020	41.395	0.004	0.004	0.000	0.000	0.000	0.000
296	A	313	CYS	0	-0.022	-0.008	40.193	0.003	0.003	0.000	0.000	0.000	0.000
297	A	314	ALA	0	-0.030	0.002	43.170	0.003	0.003	0.000	0.000	0.000	0.000
298	A	315	ASN	0	-0.004	0.001	45.714	0.005	0.005	0.000	0.000	0.000	0.000
299	A	316	SER	0	-0.007	-0.027	45.324	0.003	0.003	0.000	0.000	0.000	0.000
300	A	317	ILE	0	0.020	0.024	44.694	0.002	0.002	0.000	0.000	0.000	0.000
301	A	318	ASN	0	-0.001	-0.006	48.382	0.004	0.004	0.000	0.000	0.000	0.000
302	A	319	ASH	0	-0.104	-0.102	49.966	0.004	0.004	0.000	0.000	0.000	0.000
303	A	320	ALA	0	-0.011	-0.008	49.323	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	LEU	0	-0.033	-0.023	51.402	0.002	0.002	0.000	0.000	0.000	0.000
305	A	322	LYS	1	0.935	0.962	54.078	0.047	0.047	0.000	0.000	0.000	0.000
306	A	323	ILE	0	-0.069	-0.030	52.351	0.002	0.002	0.000	0.000	0.000	0.000
307	A	324	GLY	0	0.043	0.042	55.806	0.001	0.001	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.025	-0.022	45.873	0.001	0.001	0.000	0.000	0.000	0.000
309	A	326	PHE	0	0.012	-0.012	46.636	0.000	0.000	0.000	0.000	0.000	0.000
310	A	327	GLU	-1	-0.805	-0.892	51.325	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	328	LYS	1	0.968	0.981	53.024	0.054	0.054	0.000	0.000	0.000	0.000
312	A	329	MET	0	-0.025	0.000	44.511	0.000	0.000	0.000	0.000	0.000	0.000
313	A	330	ARG	1	0.867	0.930	50.606	0.057	0.057	0.000	0.000	0.000	0.000
314	A	331	GLN	0	-0.015	-0.014	52.002	0.001	0.001	0.000	0.000	0.000	0.000
315	A	332	GLU	-1	-0.961	-0.980	50.343	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	333	TYR	0	-0.026	-0.046	44.760	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	334	ILE	0	0.024	0.034	50.438	0.000	0.000	0.000	0.000	0.000	0.000
318	A	335	ASN	0	-0.042	-0.021	53.554	0.003	0.003	0.000	0.000	0.000	0.000
319	A	336	LYS	1	0.858	0.929	47.060	0.063	0.063	0.000	0.000	0.000	0.000
320	A	337	PHE	0	0.025	0.013	46.272	0.000	0.000	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.953	1.020	51.254	0.042	0.042	0.000	0.000	0.000	0.000
322	A	339	ILE	0	-0.011	-0.008	52.104	0.001	0.001	0.000	0.000	0.000	0.000
323	A	340	PHE	0	-0.032	-0.020	45.820	0.001	0.001	0.000	0.000	0.000	0.000
324	A	341	THR	0	-0.041	-0.055	50.750	0.001	0.001	0.000	0.000	0.000	0.000
325	A	342	SER	0	0.021	0.018	52.228	0.002	0.002	0.000	0.000	0.000	0.000
326	A	343	ILE	0	0.031	0.020	50.811	0.002	0.002	0.000	0.000	0.000	0.000
327	A	344	PHE	0	-0.021	-0.015	47.033	0.001	0.001	0.000	0.000	0.000	0.000
328	A	345	ASP	-1	-0.827	-0.910	52.893	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	346	GLU	-1	-1.021	-1.001	56.391	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	347	LEU	0	-0.074	-0.047	51.437	0.001	0.001	0.000	0.000	0.000	0.000
331	A	348	GLY	0	-0.009	0.012	55.257	0.001	0.001	0.000	0.000	0.000	0.000
332	A	349	LEU	0	-0.094	-0.038	48.915	0.000	0.000	0.000	0.000	0.000	0.000
333	A	350	PRO	0	0.044	0.032	51.263	0.000	0.000	0.000	0.000	0.000	0.000
334	A	351	TYR	0	-0.026	-0.029	49.220	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	352	THR	0	-0.025	0.004	48.345	0.001	0.001	0.000	0.000	0.000	0.000
336	A	353	ALA	0	-0.004	-0.003	49.459	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	354	PRO	0	-0.001	-0.004	47.752	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	355	GLU	-1	-0.763	-0.872	49.335	-0.055	-0.055	0.000	0.000	0.000	0.000
339	A	356	GLY	0	0.004	-0.003	48.112	0.001	0.001	0.000	0.000	0.000	0.000
340	A	357	THR	0	-0.083	-0.024	42.948	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	358	TYR	0	-0.005	-0.034	38.268	0.003	0.003	0.000	0.000	0.000	0.000
342	A	359	PHE	0	-0.051	-0.032	37.736	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	360	VAL	0	0.037	0.021	43.254	0.003	0.003	0.000	0.000	0.000	0.000
344	A	361	LEU	0	0.016	0.010	41.456	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	362	VAL	0	-0.009	-0.006	44.773	0.003	0.003	0.000	0.000	0.000	0.000
346	A	363	ASP	-1	-0.780	-0.892	45.391	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	364	PHE	0	0.017	-0.026	44.674	0.002	0.002	0.000	0.000	0.000	0.000
348	A	365	SER	0	-0.039	-0.036	46.804	0.002	0.002	0.000	0.000	0.000	0.000
349	A	366	LYS	1	0.819	0.898	47.992	0.041	0.041	0.000	0.000	0.000	0.000
350	A	367	VAL	0	-0.013	0.020	46.897	0.002	0.002	0.000	0.000	0.000	0.000
351	A	368	LYS	1	0.945	0.974	47.919	0.030	0.030	0.000	0.000	0.000	0.000
352	A	369	ILE	0	0.009	-0.002	42.985	0.000	0.000	0.000	0.000	0.000	0.000
353	A	370	PRO	0	-0.025	-0.013	45.033	0.001	0.001	0.000	0.000	0.000	0.000
354	A	371	GLU	-1	-0.953	-0.982	44.504	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	372	ASP	-1	-0.949	-0.972	43.103	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	373	TYR	0	-0.076	-0.064	38.656	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	374	PRO	0	-0.024	-0.009	37.503	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	375	TYR	0	-0.013	-0.009	35.046	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	376	PRO	0	0.011	-0.008	30.041	0.003	0.003	0.000	0.000	0.000	0.000
360	A	377	GLU	-1	-0.912	-0.999	27.342	-0.061	-0.061	0.000	0.000	0.000	0.000
361	A	378	GLU	-1	-0.894	-0.970	25.192	-0.125	-0.125	0.000	0.000	0.000	0.000
362	A	379	ILE	0	-0.033	-0.014	28.300	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	380	LEU	0	-0.037	0.022	31.554	0.003	0.003	0.000	0.000	0.000	0.000
364	A	381	ASN	0	0.013	0.008	28.665	0.007	0.007	0.000	0.000	0.000	0.000
365	A	382	LYS	1	0.896	0.973	27.638	0.133	0.133	0.000	0.000	0.000	0.000
366	A	383	GLY	0	0.078	0.059	33.377	0.007	0.007	0.000	0.000	0.000	0.000
367	A	384	LYS	1	0.948	0.951	36.724	0.051	0.051	0.000	0.000	0.000	0.000
368	A	385	ASP	-1	-0.728	-0.830	37.475	-0.085	-0.085	0.000	0.000	0.000	0.000
369	A	386	PHE	0	-0.007	-0.015	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	387	ARG	1	0.848	0.923	35.488	0.066	0.066	0.000	0.000	0.000	0.000
371	A	388	ILE	0	-0.003	0.009	37.456	0.003	0.003	0.000	0.000	0.000	0.000
372	A	389	SER	0	-0.029	-0.022	36.397	0.002	0.002	0.000	0.000	0.000	0.000
373	A	390	HIS	0	0.032	0.008	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	391	TRP	0	0.003	0.004	36.595	0.001	0.001	0.000	0.000	0.000	0.000
375	A	392	LEU	0	0.023	0.016	40.014	0.003	0.003	0.000	0.000	0.000	0.000
376	A	393	ILE	0	-0.004	0.012	35.181	0.001	0.001	0.000	0.000	0.000	0.000
377	A	394	ASN	0	0.015	-0.016	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	395	GLU	-1	-0.827	-0.865	39.151	-0.039	-0.039	0.000	0.000	0.000	0.000
379	A	396	LEU	0	-0.008	-0.012	42.824	0.003	0.003	0.000	0.000	0.000	0.000
380	A	397	GLY	0	0.005	0.010	40.406	0.001	0.001	0.000	0.000	0.000	0.000
381	A	398	VAL	0	-0.038	-0.022	41.259	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	399	VAL	0	-0.022	-0.011	35.199	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	400	ALA	0	0.020	0.011	38.055	0.000	0.000	0.000	0.000	0.000	0.000
384	A	401	ILE	0	-0.024	-0.018	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	402	PRO	0	-0.014	0.015	34.083	0.005	0.005	0.000	0.000	0.000	0.000
386	A	403	PRO	0	0.047	0.002	35.340	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	404	THR	0	-0.051	-0.035	36.071	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	405	GLU	-1	-0.823	-0.910	28.647	-0.158	-0.158	0.000	0.000	0.000	0.000
389	A	406	PHE	0	-0.113	-0.048	32.122	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	407	TYR	0	0.037	0.005	34.271	0.006	0.006	0.000	0.000	0.000	0.000
391	A	408	ILE	0	0.003	0.033	32.409	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	409	LYS	1	0.896	0.930	33.096	0.095	0.095	0.000	0.000	0.000	0.000
393	A	410	GLU	-1	-0.935	-0.981	35.097	-0.081	-0.081	0.000	0.000	0.000	0.000
394	A	411	HIS	1	0.736	0.867	37.906	0.088	0.088	0.000	0.000	0.000	0.000
395	A	412	GLU	-1	-0.832	-0.920	35.341	-0.088	-0.088	0.000	0.000	0.000	0.000
396	A	413	LYS	1	0.890	0.953	39.040	0.056	0.056	0.000	0.000	0.000	0.000
397	A	414	ALA	0	-0.026	-0.011	41.957	0.002	0.002	0.000	0.000	0.000	0.000
398	A	415	ALA	0	0.078	0.036	40.985	0.001	0.001	0.000	0.000	0.000	0.000
399	A	416	GLU	-1	-0.911	-0.944	40.137	-0.062	-0.062	0.000	0.000	0.000	0.000
400	A	417	ASN	0	0.030	-0.012	41.151	0.000	0.000	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.005	0.026	42.403	0.002	0.002	0.000	0.000	0.000	0.000
402	A	419	LEU	0	-0.002	0.000	39.597	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	420	ARG	1	0.919	0.980	35.344	0.108	0.108	0.000	0.000	0.000	0.000
404	A	421	PHE	0	-0.020	-0.009	40.115	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	422	ALA	0	-0.017	-0.012	39.442	0.000	0.000	0.000	0.000	0.000	0.000
406	A	423	VAL	0	0.026	-0.004	41.502	0.000	0.000	0.000	0.000	0.000	0.000
407	A	424	CYS	0	-0.032	0.002	39.892	0.002	0.002	0.000	0.000	0.000	0.000
408	A	425	LYS	1	0.869	0.925	38.352	0.082	0.082	0.000	0.000	0.000	0.000
409	A	426	ASP	-1	-0.897	-0.964	43.956	-0.062	-0.062	0.000	0.000	0.000	0.000
410	A	427	ASP	-1	-0.812	-0.929	47.134	-0.054	-0.054	0.000	0.000	0.000	0.000
411	A	428	ALA	0	0.045	0.025	49.578	0.001	0.001	0.000	0.000	0.000	0.000
412	A	429	TYR	0	0.019	0.022	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	430	LEU	0	-0.032	-0.018	45.691	0.000	0.000	0.000	0.000	0.000	0.000
414	A	431	GLU	-1	-0.893	-0.952	48.185	-0.044	-0.044	0.000	0.000	0.000	0.000
415	A	432	ASN	0	-0.009	-0.010	48.152	0.003	0.003	0.000	0.000	0.000	0.000
416	A	433	ALA	0	-0.033	-0.016	46.013	0.001	0.001	0.000	0.000	0.000	0.000
417	A	434	VAL	0	0.002	0.005	47.497	0.001	0.001	0.000	0.000	0.000	0.000
418	A	435	GLU	-1	-0.813	-0.911	50.711	-0.036	-0.036	0.000	0.000	0.000	0.000
419	A	436	ARG	1	0.815	0.928	43.323	0.054	0.054	0.000	0.000	0.000	0.000
420	A	437	LEU	0	-0.015	-0.015	45.584	0.001	0.001	0.000	0.000	0.000	0.000
421	A	438	LYS	1	0.936	0.963	49.037	0.038	0.038	0.000	0.000	0.000	0.000
422	A	439	LEU	0	-0.050	-0.033	48.346	0.002	0.002	0.000	0.000	0.000	0.000
423	A	440	LEU	0	-0.014	-0.006	46.663	0.001	0.001	0.000	0.000	0.000	0.000
424	A	441	LYS	1	0.916	0.977	50.449	0.033	0.033	0.000	0.000	0.000	0.000
425	A	442	ASP	-1	-0.988	-0.988	51.458	-0.031	-0.031	0.000	0.000	0.000	0.000
426	A	443	TYR	0	-0.048	-0.038	47.711	0.000	0.000	0.000	0.000	0.000	0.000
427	A	444	LEU	0	0.005	0.017	51.726	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:18:PRO)