FMO DATABASE

FMODB ID: 2J3YR

Calculation Name: 3NDN-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: 3NDN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGB5

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	401
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6393665.289897
FMO2-HF: Nuclear repulsion	6242564.696129
FMO2-HF: Total energy	-151100.593768
FMO2-MP2: Total energy	-151540.982658

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
-24.735	-23.637	18.435	-10.803	-8.731	-0.057

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.030

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	8	ARG	1	0.869	0.929	2.559	0.907	5.299	0.107	-2.413	-2.086	0.008
4	A	9	THR	0	0.024	0.026	2.690	-3.107	-1.352	0.632	-0.860	-1.528	0.009
5	A	10	PRO	0	0.048	0.019	4.915	-1.086	-1.065	-0.001	-0.008	-0.012	0.000
6	A	11	LYS	1	0.816	0.907	8.080	0.269	0.269	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.019	0.022	11.413	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.013	-0.011	12.899	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.019	-0.019	16.682	0.034	0.034	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.882	-0.944	19.344	0.220	0.220	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.022	0.018	20.748	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.078	-0.025	20.213	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.044	0.016	23.067	0.007	0.007	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.026	-0.015	23.485	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.009	0.004	24.039	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.020	-0.011	21.939	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.006	-0.004	18.950	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.047	0.030	19.639	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.030	-0.008	21.926	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.946	0.966	18.918	0.009	0.009	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.043	0.027	16.181	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.044	0.007	12.398	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.057	-0.013	12.473	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.018	-0.016	7.321	0.090	0.090	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.849	0.937	11.113	0.149	0.149	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.045	-0.055	11.943	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.019	-0.008	13.154	0.059	0.059	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.067	-0.032	14.165	0.060	0.060	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.978	-0.973	15.918	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.790	-0.847	16.153	-0.461	-0.461	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.027	-0.033	18.949	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.001	0.003	20.235	0.014	0.014	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.766	-0.869	17.362	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.014	0.016	16.389	0.015	0.015	0.000	0.000	0.000	0.000
35	A	40	MET	0	-0.015	-0.003	17.385	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.008	0.001	14.023	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.013	-0.006	17.669	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	43	THR	0	0.028	0.011	16.091	0.036	0.036	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.019	0.026	18.387	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.036	0.019	17.057	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.018	-0.015	12.607	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.047	0.030	14.188	0.071	0.071	0.000	0.000	0.000	0.000
43	A	48	TYR	0	0.004	-0.028	11.296	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.021	0.016	11.905	0.056	0.056	0.000	0.000	0.000	0.000
45	A	50	SER	0	0.013	0.001	13.498	0.060	0.060	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.066	0.021	14.742	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.060	0.035	14.573	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.002	-0.001	9.175	0.014	0.014	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.002	0.013	11.524	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.925	-0.960	14.032	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.855	0.901	10.524	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.066	-0.049	9.563	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.050	-0.028	10.558	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.036	0.001	13.571	0.010	0.010	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.012	0.003	10.298	0.061	0.061	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.815	-0.890	9.677	0.315	0.315	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.055	-0.028	5.574	0.372	0.372	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.746	-0.853	1.722	-23.477	-28.563	17.698	-7.518	-5.094	-0.074
59	A	64	HIS	1	0.888	0.948	4.898	0.982	0.998	-0.001	-0.004	-0.011	0.000
60	A	65	TYR	0	-0.010	-0.003	6.541	0.208	0.208	0.000	0.000	0.000	0.000
61	A	66	VAL	0	-0.012	0.005	9.592	0.085	0.085	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.002	-0.024	12.868	0.084	0.084	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.014	-0.027	15.340	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.835	0.938	16.685	0.217	0.217	0.000	0.000	0.000	0.000
65	A	70	TYR	0	0.018	-0.007	13.388	0.060	0.060	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.063	0.040	12.036	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.013	-0.019	12.731	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.027	0.023	10.442	0.043	0.043	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.037	0.017	11.654	0.053	0.053	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.012	-0.011	14.756	0.062	0.062	0.000	0.000	0.000	0.000
71	A	76	SER	0	0.010	0.012	9.975	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.013	0.015	12.069	0.095	0.095	0.000	0.000	0.000	0.000
73	A	78	PHE	0	-0.007	-0.012	13.719	0.067	0.067	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.834	-0.924	13.271	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.795	-0.865	11.433	0.432	0.432	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.770	0.873	13.885	0.120	0.120	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.016	0.003	17.014	0.018	0.018	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.812	0.875	13.051	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.084	-0.041	14.303	0.020	0.020	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.036	-0.016	17.864	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.825	-0.884	20.974	0.062	0.062	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.001	0.020	19.981	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.003	0.015	18.966	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	PRO	0	-0.008	-0.014	16.727	0.038	0.038	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.036	-0.021	14.492	0.062	0.062	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.006	-0.007	14.588	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	92	PHE	0	-0.002	0.003	14.711	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.008	-0.003	16.906	0.020	0.020	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.031	-0.032	18.916	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.010	-0.022	22.200	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.065	-0.054	25.035	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.119	0.038	26.601	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.058	-0.029	28.482	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.054	-0.012	26.125	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.020	0.024	24.811	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.063	0.037	25.816	0.009	0.009	0.000	0.000	0.000	0.000
97	A	102	PHE	0	-0.027	-0.013	28.933	0.006	0.006	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.033	-0.036	23.347	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.007	-0.018	24.967	0.007	0.007	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.037	0.017	25.920	0.009	0.009	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.023	0.009	28.914	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.098	-0.054	24.164	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.042	-0.019	26.152	0.008	0.008	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.059	-0.015	28.556	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.012	0.012	31.767	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.030	-0.034	33.097	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.029	-0.014	36.725	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.833	-0.887	33.258	0.031	0.031	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.816	0.888	36.345	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.005	-0.008	34.243	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.013	-0.005	37.029	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.015	0.005	37.445	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.037	0.019	38.706	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.866	0.924	40.535	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.048	-0.026	42.724	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.032	-0.001	37.089	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.002	-0.023	35.512	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.036	0.009	38.755	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.011	-0.013	36.167	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	CYS	0	0.012	0.019	34.569	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.046	0.040	36.289	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.022	0.032	39.182	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.012	-0.010	33.226	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	CYS	0	-0.014	-0.008	36.379	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.040	-0.038	37.897	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.938	-0.964	40.536	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.073	-0.043	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.029	0.005	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.030	0.028	36.833	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.892	0.971	38.241	0.026	0.026	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.078	-0.053	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.012	0.003	37.238	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.003	0.021	35.050	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.065	-0.029	38.198	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	THR	0	0.009	-0.003	39.313	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.046	-0.014	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	PHE	0	-0.015	-0.018	40.539	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	VAL	0	-0.006	0.004	42.075	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.826	-0.914	44.076	0.009	0.009	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.015	-0.005	42.360	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.836	-0.897	42.801	0.018	0.018	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.798	-0.865	45.226	0.023	0.023	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.039	-0.004	42.115	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.037	-0.028	45.573	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.084	-0.067	46.485	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	TRP	0	-0.007	-0.016	38.392	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.940	-0.960	43.104	0.037	0.037	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.867	0.932	44.979	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.007	0.012	43.135	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.002	0.007	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.002	0.005	41.909	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.053	-0.025	42.415	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.006	-0.005	38.374	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.028	-0.009	36.194	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.045	0.035	32.418	0.004	0.004	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.020	-0.007	31.590	0.004	0.004	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.052	0.027	32.714	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.005	0.002	31.040	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.009	-0.012	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.809	-0.900	34.098	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.003	0.006	35.513	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.037	0.009	35.864	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.012	0.020	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.016	0.016	39.916	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	PRO	0	0.020	-0.004	41.834	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	MET	0	0.008	-0.001	44.557	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.048	-0.023	42.756	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.052	-0.020	43.817	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.007	-0.022	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.038	0.021	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.839	-0.916	39.016	0.044	0.044	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.034	0.011	33.061	0.001	0.001	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.031	0.026	35.584	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.012	0.009	36.591	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.017	-0.015	36.713	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.032	-0.037	32.210	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.944	-0.954	35.062	0.074	0.074	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.036	-0.025	37.217	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.020	-0.009	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	HIS	0	-0.028	-0.027	30.055	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.024	0.002	34.597	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.040	-0.010	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.041	-0.025	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.039	-0.004	32.681	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.833	0.916	24.713	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.002	-0.016	29.861	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.024	-0.021	27.735	0.004	0.004	0.000	0.000	0.000	0.000
188	A	193	LEU	0	0.005	0.009	28.956	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.798	-0.906	28.967	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	195	ASN	0	0.017	-0.009	28.580	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.031	-0.019	29.963	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.031	-0.012	31.710	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.032	0.022	32.959	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.002	0.000	29.734	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.052	0.021	25.363	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.049	-0.017	27.208	0.008	0.008	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.045	-0.009	30.020	0.002	0.002	0.000	0.000	0.000	0.000
198	A	203	GLN	0	-0.008	-0.012	31.501	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.007	-0.010	27.384	0.008	0.008	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.065	0.031	28.458	0.003	0.003	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.018	0.002	22.734	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.034	-0.019	26.481	0.006	0.006	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.049	-0.018	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.019	0.015	28.944	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.033	-0.007	27.676	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.768	-0.859	25.848	0.103	0.103	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.042	-0.033	23.752	0.008	0.008	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.007	0.020	24.084	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.056	-0.024	24.102	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.049	-0.055	23.826	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.000	-0.045	25.963	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.059	-0.057	25.664	0.005	0.005	0.000	0.000	0.000	0.000
213	A	218	THR	0	0.019	-0.027	26.537	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	219	LLP	-1	-0.764	-0.772	29.820	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	220	HIS	0	0.063	0.021	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.010	0.002	24.159	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.735	-0.844	27.252	-0.086	-0.086	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.009	-0.019	28.609	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.078	-0.053	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.039	0.026	33.340	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.769	0.896	29.409	0.082	0.082	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.046	-0.027	26.575	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	228	LEU	0	0.044	0.020	28.752	0.007	0.007	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.003	-0.005	24.851	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.006	0.018	23.739	0.014	0.014	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.042	-0.016	20.395	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.013	0.014	20.578	0.009	0.009	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.005	-0.007	18.916	0.001	0.001	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.094	0.039	19.247	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.846	-0.916	18.636	0.184	0.184	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.880	0.912	12.242	-0.352	-0.352	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.928	-0.975	16.121	0.117	0.117	0.000	0.000	0.000	0.000
233	A	238	TYR	0	0.059	0.031	18.182	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.030	-0.017	15.145	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.876	-0.949	13.021	0.129	0.129	0.000	0.000	0.000	0.000
236	A	241	GLY	0	-0.008	0.000	15.518	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.052	-0.017	18.899	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.048	0.031	19.392	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.072	0.062	13.198	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.923	0.964	18.038	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.023	20.802	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.011	0.033	18.972	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	248	ARG	1	0.827	0.905	13.569	0.209	0.209	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.044	-0.032	19.827	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	250	THR	0	-0.037	-0.025	23.441	0.005	0.005	0.000	0.000	0.000	0.000
246	A	251	GLY	0	-0.027	-0.004	22.637	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.023	0.035	23.271	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.007	-0.021	20.457	0.004	0.004	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.005	0.026	19.639	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	SER	0	-0.005	0.001	20.258	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.060	0.007	18.454	0.008	0.008	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.014	0.004	19.889	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	ASN	0	-0.002	-0.018	23.175	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.053	0.023	18.351	0.014	0.014	0.000	0.000	0.000	0.000
255	A	260	TRP	0	-0.024	-0.008	20.313	0.021	0.021	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.013	0.000	21.289	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.003	0.001	22.267	0.014	0.014	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.027	-0.004	17.305	0.016	0.016	0.000	0.000	0.000	0.000
259	A	264	LYS	1	0.799	0.864	20.893	0.153	0.153	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.014	0.022	23.582	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.028	-0.019	20.350	0.013	0.013	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.841	-0.872	22.142	-0.092	-0.092	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.013	-0.004	24.872	0.010	0.010	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.010	0.010	26.215	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.040	0.005	28.199	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.027	0.008	29.909	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.830	0.912	28.406	0.041	0.041	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.030	0.017	31.454	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	GLN	0	-0.018	-0.005	33.958	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.051	-0.034	35.932	0.001	0.001	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.029	0.003	37.190	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ASN	0	-0.010	0.002	37.527	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.014	-0.004	39.419	0.001	0.001	0.000	0.000	0.000	0.000
274	A	279	SER	0	-0.023	-0.020	41.898	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.022	0.001	42.095	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	GLN	0	-0.078	-0.042	43.687	0.001	0.001	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.877	0.918	45.476	0.006	0.006	0.000	0.000	0.000	0.000
278	A	283	ILE	0	-0.002	0.002	45.724	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	ALA	0	-0.010	-0.007	47.160	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.893	-0.947	49.103	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	PHE	0	-0.045	-0.015	51.673	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.000	-0.008	50.132	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	ASN	0	-0.042	-0.027	53.051	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	GLY	0	-0.022	0.002	54.890	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	HIS	0	-0.017	-0.009	57.177	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.004	-0.015	59.029	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.022	0.001	59.614	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.053	-0.022	55.037	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.804	0.905	57.983	0.003	0.003	0.000	0.000	0.000	0.000
290	A	295	TRP	0	-0.010	-0.014	50.507	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	VAL	0	0.052	0.017	49.599	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.866	0.931	47.376	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	TYR	0	0.041	-0.007	41.380	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	PRO	0	0.016	0.012	41.139	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.045	-0.040	39.688	0.002	0.002	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.004	0.021	44.774	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.018	-0.012	48.470	0.001	0.001	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.020	-0.001	50.489	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	HIS	0	-0.036	0.005	45.373	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.004	-0.007	49.204	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.019	0.009	44.814	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.031	0.023	45.345	0.002	0.002	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.868	-0.946	45.243	0.027	0.027	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.092	-0.039	40.505	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	ALA	0	0.058	0.016	41.037	0.002	0.002	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.850	0.927	40.274	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.846	0.933	40.136	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	313	GLN	0	-0.004	0.000	36.168	0.007	0.007	0.000	0.000	0.000	0.000
309	A	314	MET	0	-0.036	0.000	35.398	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.014	0.009	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.005	-0.007	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	317	GLY	0	-0.001	0.009	38.534	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.062	0.028	37.473	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	THR	0	0.018	0.003	36.681	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	VAL	0	-0.021	-0.001	39.157	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.028	0.022	41.843	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	THR	0	-0.035	-0.028	45.602	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	PHE	0	0.013	0.009	47.866	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	ALA	0	0.017	0.017	51.722	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	325	LEU	0	0.018	0.012	55.019	0.001	0.001	0.000	0.000	0.000	0.000
321	A	326	ASP	-1	-0.859	-0.907	58.169	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	327	CYS	0	-0.016	-0.014	61.478	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	328	PRO	0	0.012	0.011	63.125	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.843	-0.939	59.021	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.961	-0.979	62.586	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	331	VAL	0	0.004	0.008	64.555	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.012	0.000	59.461	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.824	0.907	56.157	0.012	0.012	0.000	0.000	0.000	0.000
329	A	334	GLN	0	-0.015	-0.017	58.801	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.863	0.927	60.252	0.009	0.009	0.000	0.000	0.000	0.000
331	A	336	ALA	0	0.030	-0.002	55.244	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	PHE	0	-0.044	-0.039	55.082	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.861	-0.900	57.148	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	339	VAL	0	-0.021	-0.008	54.672	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.015	-0.022	50.826	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	ASP	-1	-0.880	-0.925	53.768	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	342	LYS	1	0.772	0.900	56.201	0.014	0.014	0.000	0.000	0.000	0.000
338	A	343	MET	0	-0.027	0.014	51.574	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.755	0.847	53.483	0.022	0.022	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.054	-0.005	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.007	0.001	46.365	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	ASP	-1	-0.886	-0.925	44.986	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	348	ILE	0	-0.020	-0.019	46.539	0.001	0.001	0.000	0.000	0.000	0.000
344	A	349	SER	0	-0.004	-0.013	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	350	ASN	0	0.016	-0.001	41.700	0.004	0.004	0.000	0.000	0.000	0.000
346	A	351	ASN	0	0.009	0.017	35.522	0.004	0.004	0.000	0.000	0.000	0.000
347	A	352	LEU	0	-0.008	-0.019	36.502	0.004	0.004	0.000	0.000	0.000	0.000
348	A	353	GLY	0	0.020	0.011	34.339	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.810	-0.892	34.063	-0.053	-0.053	0.000	0.000	0.000	0.000
350	A	355	ALA	0	0.005	-0.005	36.070	0.004	0.004	0.000	0.000	0.000	0.000
351	A	356	LYS	1	0.809	0.908	37.183	0.054	0.054	0.000	0.000	0.000	0.000
352	A	357	SER	0	-0.002	-0.038	40.699	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	LEU	0	-0.057	-0.020	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.012	-0.003	44.146	0.003	0.003	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.011	-0.008	44.629	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	361	HIS	0	0.065	0.040	47.471	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	PRO	0	0.018	0.008	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	363	ALA	0	0.008	0.011	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	364	THR	0	-0.068	-0.054	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	365	THR	0	-0.036	-0.024	46.406	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	366	THR	0	-0.069	-0.033	42.627	0.000	0.000	0.000	0.000	0.000	0.000
362	A	367	HIS	0	0.046	0.015	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.965	0.995	47.002	0.023	0.023	0.000	0.000	0.000	0.000
364	A	369	ALA	0	-0.008	-0.023	46.428	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	MET	0	0.002	0.012	46.542	0.001	0.001	0.000	0.000	0.000	0.000
366	A	371	GLY	0	0.016	0.023	49.524	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	PRO	0	-0.020	-0.032	53.064	0.001	0.001	0.000	0.000	0.000	0.000
368	A	373	GLU	-1	-0.900	-0.944	55.755	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.022	0.010	51.718	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.887	0.934	50.562	0.012	0.012	0.000	0.000	0.000	0.000
371	A	376	ALA	0	0.002	0.008	52.382	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	ALA	0	-0.014	0.003	52.178	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	ILE	0	-0.005	0.001	47.827	0.001	0.001	0.000	0.000	0.000	0.000
374	A	379	GLY	0	0.015	0.013	51.055	0.000	0.000	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.053	-0.033	48.425	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	381	GLY	0	0.037	0.017	52.342	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.779	-0.909	54.347	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	383	GLY	0	0.016	0.026	56.408	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.052	-0.016	50.271	0.000	0.000	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.007	-0.001	50.251	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.864	0.928	41.054	0.020	0.020	0.000	0.000	0.000	0.000
382	A	387	ILE	0	0.043	0.015	45.464	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	388	SER	0	-0.034	-0.023	39.925	0.003	0.003	0.000	0.000	0.000	0.000
384	A	389	VAL	0	-0.010	-0.016	41.519	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	390	GLY	0	0.044	0.033	39.155	0.000	0.000	0.000	0.000	0.000	0.000
386	A	391	LEU	0	-0.067	-0.059	35.688	0.002	0.002	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.782	-0.851	40.392	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	393	ASP	-1	-0.851	-0.923	43.974	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	394	THR	0	0.013	-0.002	45.484	0.001	0.001	0.000	0.000	0.000	0.000
390	A	395	ASP	-1	-0.829	-0.899	47.525	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	396	ASP	-1	-0.917	-0.949	49.127	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.050	-0.029	44.842	0.000	0.000	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.015	-0.011	49.572	0.000	0.000	0.000	0.000	0.000	0.000
394	A	399	ALA	0	0.000	0.007	52.276	0.000	0.000	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.763	-0.879	51.758	-0.021	-0.021	0.000	0.000	0.000	0.000
396	A	401	ILE	0	0.014	0.004	49.327	0.000	0.000	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.863	-0.930	53.793	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.879	0.929	54.519	0.018	0.018	0.000	0.000	0.000	0.000
399	A	404	ALA	0	-0.032	-0.009	55.466	0.000	0.000	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.006	-0.004	55.554	0.000	0.000	0.000	0.000	0.000	0.000
401	A	406	SER	0	-0.042	0.004	58.950	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)