FMO DATABASE

FMODB ID: 72V9K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6384922.384091
FMO2-HF: Nuclear repulsion	6233822.872302
FMO2-HF: Total energy	-151099.511789
FMO2-MP2: Total energy	-151539.754624

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.
-22.462	-20.039	15.761	-9.667	-8.516	-0.06

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 : -0.039 / q_NPA : -0.045

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	0.888	0.948	2.751	1.529	5.135	0.045	-1.921	-1.729	0.004
4	A	9	THR	0	0.006	0.016	2.424	-1.781	-0.855	1.706	-0.874	-1.758	0.011
5	A	10	PRO	0	0.052	0.025	4.983	-0.938	-0.915	-0.001	-0.007	-0.015	0.000
6	A	11	LYS	1	0.821	0.913	8.440	-0.351	-0.351	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.021	0.020	11.441	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.020	-0.015	12.923	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.021	-0.019	16.708	0.038	0.038	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.899	-0.949	19.332	0.339	0.339	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.034	0.022	20.752	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.086	-0.029	20.252	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.040	0.010	23.099	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.042	0.001	23.536	0.003	0.003	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.011	0.007	24.107	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.015	-0.011	21.849	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.013	0.006	19.013	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.047	0.026	19.718	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.017	0.000	22.018	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.943	0.965	18.876	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.045	0.028	16.255	0.039	0.039	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.044	0.009	12.483	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.061	-0.015	12.577	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.015	-0.020	7.131	0.152	0.152	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.851	0.945	11.214	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.024	-0.026	11.789	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.018	-0.009	12.746	0.079	0.079	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.062	-0.028	13.799	0.041	0.041	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.986	-0.978	16.043	0.033	0.033	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.797	-0.868	16.204	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.037	-0.037	19.008	0.023	0.023	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.004	-0.008	20.327	0.022	0.022	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.773	-0.889	17.445	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.012	0.020	16.603	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	40	MET	0	-0.014	-0.003	17.577	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.003	-0.002	14.290	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.015	-0.007	17.812	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	43	THR	0	0.028	0.016	15.985	0.034	0.034	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.017	0.018	18.414	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.038	0.022	17.067	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.009	-0.009	12.664	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.048	0.030	14.307	0.056	0.056	0.000	0.000	0.000	0.000
43	A	48	TYR	0	0.001	-0.029	11.443	-0.188	-0.188	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.017	0.014	12.344	0.088	0.088	0.000	0.000	0.000	0.000
45	A	50	SER	0	0.014	0.002	13.898	0.071	0.071	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.070	0.023	14.914	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.056	0.032	14.425	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.020	-0.008	9.375	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.010	0.009	11.445	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.924	-0.961	14.041	-0.411	-0.411	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.985	0.982	9.819	0.501	0.501	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.060	-0.036	9.585	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.043	-0.025	10.580	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.025	0.007	13.667	0.044	0.044	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.019	0.001	10.297	0.077	0.077	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.940	-0.970	9.686	-0.477	-0.477	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.080	-0.041	4.840	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.754	-0.868	1.813	-23.207	-25.351	14.012	-6.861	-5.007	-0.075
59	A	64	HIS	1	0.874	0.934	4.891	1.983	1.995	-0.001	-0.004	-0.007	0.000
60	A	65	TYR	0	-0.010	-0.004	6.558	0.218	0.218	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.020	0.019	9.595	0.058	0.058	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.002	-0.026	12.874	0.117	0.117	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.004	-0.031	15.472	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.839	0.949	16.837	0.343	0.343	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.001	-0.011	13.858	0.064	0.064	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.057	0.038	12.165	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.021	-0.023	12.894	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.027	0.021	10.719	0.055	0.055	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.038	0.021	11.843	0.074	0.074	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.003	-0.006	15.001	0.070	0.070	0.000	0.000	0.000	0.000
71	A	76	SER	0	0.003	0.007	10.126	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.012	0.016	12.214	0.108	0.108	0.000	0.000	0.000	0.000
73	A	78	PHE	0	-0.004	-0.008	13.866	0.068	0.068	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.847	-0.936	13.202	-0.220	-0.220	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.808	-0.885	11.728	0.587	0.587	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.769	0.889	13.970	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.015	0.004	17.109	0.016	0.016	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.822	0.892	13.012	-0.410	-0.410	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.083	-0.045	14.393	0.025	0.025	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.040	-0.019	17.929	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.817	-0.886	21.051	0.079	0.079	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.007	0.017	20.027	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.002	0.013	18.914	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	PRO	0	-0.026	-0.022	16.720	0.049	0.049	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.027	-0.017	14.327	0.057	0.057	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.008	-0.003	14.616	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.003	0.005	14.849	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.024	-0.005	17.012	0.028	0.028	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.032	-0.036	19.021	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.001	-0.014	22.308	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.013	-0.003	25.161	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.115	0.042	26.703	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.051	-0.024	28.580	0.005	0.005	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.057	-0.015	26.205	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.008	0.009	24.878	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.059	0.020	25.890	0.005	0.005	0.000	0.000	0.000	0.000
97	A	102	PHE	0	-0.028	-0.014	28.945	0.003	0.003	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.010	-0.014	23.370	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.017	-0.006	24.991	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.050	0.020	25.952	0.005	0.005	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.012	0.005	28.949	0.003	0.003	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.086	-0.046	24.206	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.050	-0.028	26.160	0.003	0.003	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.059	-0.014	28.545	0.006	0.006	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.010	0.012	31.764	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.033	-0.035	33.092	0.005	0.005	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.042	-0.022	36.707	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.840	-0.897	33.110	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.840	0.909	36.336	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.004	-0.013	34.373	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.016	-0.006	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.019	0.007	37.446	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.041	0.022	38.725	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.930	0.962	40.566	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.062	-0.032	42.757	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.030	-0.002	37.052	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.007	-0.014	35.413	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.040	0.008	38.829	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.009	-0.013	36.223	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	CYS	0	0.005	0.016	34.560	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.045	0.036	36.354	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.021	0.016	39.196	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.011	-0.007	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	CYS	0	-0.011	-0.007	36.250	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.032	-0.021	37.936	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.950	-0.967	40.602	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.066	-0.040	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.028	0.004	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.023	0.027	36.868	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.909	0.974	38.747	0.060	0.060	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.089	-0.054	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.012	0.002	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.001	0.024	35.011	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.054	-0.021	38.205	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	THR	0	0.011	0.002	39.183	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.042	-0.012	40.799	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	PHE	0	-0.027	-0.022	40.546	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	VAL	0	-0.008	0.004	42.110	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.873	-0.948	44.093	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.011	-0.021	42.374	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.891	-0.936	42.808	0.016	0.016	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.788	-0.874	45.238	0.017	0.017	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.033	-0.008	42.200	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.047	-0.025	45.557	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.117	-0.074	46.638	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	TRP	0	0.006	-0.010	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.940	-0.957	43.077	0.028	0.028	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.897	0.940	44.945	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.011	0.000	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.017	-0.005	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.002	0.012	41.872	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.048	-0.022	42.283	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.003	-0.007	38.356	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.022	-0.010	36.077	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.065	0.049	32.401	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.014	-0.003	31.545	0.003	0.003	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.053	0.028	32.700	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.008	0.000	31.289	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.009	-0.012	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.814	-0.898	34.129	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.000	0.006	35.567	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.026	0.001	35.906	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.004	0.025	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.044	0.034	39.807	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	PRO	0	0.027	0.000	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.008	-0.016	44.633	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.044	-0.018	42.814	0.004	0.004	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.015	0.012	43.873	0.003	0.003	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.000	-0.023	40.623	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.035	0.023	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.893	-0.955	39.025	0.047	0.047	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.025	0.008	32.977	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.036	0.013	35.553	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.009	0.011	36.562	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.015	-0.011	36.582	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.027	-0.020	32.175	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.943	-0.951	35.024	0.064	0.064	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.024	-0.024	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.020	-0.008	34.668	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	185	HIS	0	-0.040	-0.033	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.020	0.002	34.537	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.037	-0.008	37.542	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.044	-0.027	33.927	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.044	-0.006	32.622	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.932	0.967	25.907	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.007	-0.010	29.845	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.024	-0.016	27.765	0.005	0.005	0.000	0.000	0.000	0.000
188	A	193	LEU	0	0.005	0.007	28.966	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.805	-0.900	29.001	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	195	ASN	0	0.024	-0.012	28.609	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.038	-0.023	30.089	0.003	0.003	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.030	-0.014	31.785	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.032	0.022	33.046	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.003	0.004	29.853	0.006	0.006	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.041	0.006	25.472	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.050	-0.006	27.456	0.011	0.011	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.056	-0.011	30.094	0.003	0.003	0.000	0.000	0.000	0.000
198	A	203	GLN	0	0.004	0.000	31.543	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	GLN	0	0.011	-0.002	26.310	0.008	0.008	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.066	0.031	28.490	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.025	0.005	22.642	0.002	0.002	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.039	-0.022	26.446	0.003	0.003	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.049	-0.020	28.594	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.014	0.015	28.896	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.025	-0.004	27.535	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.813	-0.893	25.806	0.075	0.075	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.041	-0.027	23.833	0.004	0.004	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.010	0.019	24.103	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.060	-0.023	24.140	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.040	-0.050	23.857	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.011	-0.031	26.051	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.048	-0.054	25.789	0.009	0.009	0.000	0.000	0.000	0.000
213	A	218	THR	0	0.012	-0.022	26.655	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	219	LLP	-1	-0.847	-0.877	29.947	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	220	HIS	0	0.059	0.017	30.721	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.031	-0.012	24.362	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.749	-0.865	27.381	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.013	-0.018	28.747	0.003	0.003	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.106	-0.062	31.978	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.070	0.047	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.765	0.893	28.939	0.047	0.047	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.051	-0.026	26.665	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	228	LEU	0	0.040	0.016	28.893	0.008	0.008	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.005	-0.005	24.981	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.010	0.020	23.861	0.016	0.016	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.047	-0.018	20.407	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.016	0.014	20.644	0.010	0.010	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.003	-0.007	19.060	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.092	0.040	19.254	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.846	-0.917	18.615	0.150	0.150	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.944	0.955	12.657	-0.219	-0.219	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.982	-0.995	16.066	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	TYR	0	0.077	0.035	18.116	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.035	-0.018	15.343	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.921	-0.983	12.535	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	241	GLY	0	-0.016	-0.002	15.499	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.050	-0.018	18.868	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.045	0.033	19.285	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.007	0.010	13.441	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.933	0.967	18.067	0.105	0.105	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.050	0.021	20.824	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.014	0.032	19.010	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ARG	1	0.886	0.945	13.201	0.486	0.486	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.032	-0.029	19.899	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	250	THR	0	-0.030	-0.017	23.507	0.012	0.012	0.000	0.000	0.000	0.000
246	A	251	GLY	0	-0.037	-0.011	22.739	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.035	0.038	23.111	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.011	-0.021	20.581	0.007	0.007	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.005	0.024	19.864	0.009	0.009	0.000	0.000	0.000	0.000
250	A	255	SER	0	-0.002	0.000	20.412	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.064	0.013	18.572	0.014	0.014	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.011	0.002	20.067	0.010	0.010	0.000	0.000	0.000	0.000
253	A	258	ASN	0	0.000	-0.018	23.358	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.056	0.026	18.487	0.018	0.018	0.000	0.000	0.000	0.000
255	A	260	TRP	0	-0.023	-0.010	20.585	0.023	0.023	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.010	0.000	21.464	0.022	0.022	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.001	-0.001	22.389	0.018	0.018	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.020	-0.001	17.481	0.019	0.019	0.000	0.000	0.000	0.000
259	A	264	LYS	1	0.823	0.902	21.039	0.061	0.061	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.014	0.022	23.734	0.013	0.013	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.025	-0.022	20.522	0.012	0.012	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.873	-0.915	22.500	0.021	0.021	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.012	0.002	24.971	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.002	0.010	26.226	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.032	-0.008	28.285	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.020	-0.002	29.993	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.842	0.917	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.029	0.021	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	GLN	0	-0.016	-0.005	34.044	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.040	-0.023	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.024	0.003	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ASN	0	-0.001	0.007	37.602	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.012	0.000	39.501	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	SER	0	0.011	0.007	41.988	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.029	0.005	42.210	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	GLN	0	-0.066	-0.022	43.760	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.935	0.962	45.551	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	283	ILE	0	0.009	0.010	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	ALA	0	-0.013	-0.007	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.917	-0.968	49.220	0.022	0.022	0.000	0.000	0.000	0.000
281	A	286	PHE	0	-0.043	-0.015	51.759	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.000	-0.011	50.278	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	288	ASN	0	-0.052	-0.030	53.145	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	GLY	0	-0.019	0.006	54.964	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	HIS	0	0.009	0.015	57.320	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.008	-0.012	59.115	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.039	-0.013	59.870	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.044	-0.014	55.115	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.888	0.967	58.136	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	TRP	0	-0.010	-0.015	50.582	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	VAL	0	0.051	0.018	49.609	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.878	0.936	47.462	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	TYR	0	0.025	-0.010	41.439	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	PRO	0	0.017	0.013	41.290	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.041	-0.035	39.906	0.003	0.003	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.004	0.017	44.821	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.012	-0.013	48.521	0.000	0.000	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.022	-0.001	50.543	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	HIS	0	-0.026	0.010	45.487	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.013	-0.007	49.487	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.010	0.001	44.793	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.021	0.019	45.365	0.003	0.003	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.876	-0.948	45.285	0.038	0.038	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.091	-0.036	40.477	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	ALA	0	0.061	0.013	41.056	0.003	0.003	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.892	0.951	40.323	-0.042	-0.042	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.886	0.960	40.235	-0.042	-0.042	0.000	0.000	0.000	0.000
308	A	313	GLN	0	-0.003	0.002	36.146	0.008	0.008	0.000	0.000	0.000	0.000
309	A	314	MET	0	-0.041	-0.004	35.437	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.024	-0.011	34.111	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.004	-0.002	36.995	0.000	0.000	0.000	0.000	0.000	0.000
312	A	317	GLY	0	-0.001	0.007	38.583	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.056	0.028	37.544	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	319	THR	0	0.026	0.007	36.808	0.001	0.001	0.000	0.000	0.000	0.000
315	A	320	VAL	0	-0.020	-0.003	39.253	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.032	0.026	41.932	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	THR	0	-0.034	-0.027	45.688	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	PHE	0	0.015	0.010	47.949	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	ALA	0	0.017	0.017	51.805	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	325	LEU	0	0.021	0.009	55.102	0.001	0.001	0.000	0.000	0.000	0.000
321	A	326	ASP	-1	-0.922	-0.954	58.258	0.002	0.002	0.000	0.000	0.000	0.000
322	A	327	CYS	0	-0.025	-0.016	61.562	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	328	PRO	0	0.002	-0.001	63.208	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.839	-0.939	59.300	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.958	-0.972	62.674	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	331	VAL	0	-0.006	0.004	64.653	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.022	0.001	59.534	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.981	0.998	56.986	0.016	0.016	0.000	0.000	0.000	0.000
329	A	334	GLN	0	-0.032	-0.025	58.910	0.000	0.000	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.913	0.973	60.398	0.004	0.004	0.000	0.000	0.000	0.000
331	A	336	ALA	0	0.036	0.003	55.301	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	PHE	0	-0.055	-0.048	54.764	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.897	-0.929	57.266	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	339	VAL	0	-0.030	-0.011	54.786	0.000	0.000	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	-0.022	50.915	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	ASP	-1	-0.898	-0.933	53.898	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	342	LYS	1	0.835	0.926	56.333	0.007	0.007	0.000	0.000	0.000	0.000
338	A	343	MET	0	-0.016	0.014	51.331	0.001	0.001	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.755	0.858	53.663	0.012	0.012	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.059	-0.011	48.226	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.002	0.006	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	347	ASP	-1	-0.910	-0.935	44.922	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	348	ILE	0	-0.012	-0.016	46.672	0.001	0.001	0.000	0.000	0.000	0.000
344	A	349	SER	0	-0.013	-0.020	42.129	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	350	ASN	0	0.010	-0.004	41.275	0.005	0.005	0.000	0.000	0.000	0.000
346	A	351	ASN	0	0.001	0.005	35.847	0.003	0.003	0.000	0.000	0.000	0.000
347	A	352	LEU	0	-0.013	-0.019	36.514	0.004	0.004	0.000	0.000	0.000	0.000
348	A	353	GLY	0	0.012	0.007	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.853	-0.925	34.186	-0.030	-0.030	0.000	0.000	0.000	0.000
350	A	355	ALA	0	-0.012	-0.015	36.263	0.005	0.005	0.000	0.000	0.000	0.000
351	A	356	LYS	1	0.915	0.971	37.793	0.031	0.031	0.000	0.000	0.000	0.000
352	A	357	SER	0	0.014	-0.016	40.831	0.001	0.001	0.000	0.000	0.000	0.000
353	A	358	LEU	0	-0.045	-0.017	40.129	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.009	0.003	44.272	0.003	0.003	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.008	-0.009	44.771	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	361	HIS	0	0.083	0.057	47.585	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	PRO	0	0.012	0.004	47.035	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	363	ALA	0	0.030	0.024	48.500	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	364	THR	0	-0.086	-0.070	51.207	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	365	THR	0	-0.032	-0.017	46.442	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	366	THR	0	-0.076	-0.036	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	367	HIS	0	0.041	0.011	43.469	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.968	0.987	47.090	0.028	0.028	0.000	0.000	0.000	0.000
364	A	369	ALA	0	-0.019	-0.027	46.509	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	MET	0	-0.006	0.010	46.779	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	GLY	0	0.010	0.019	49.598	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	PRO	0	-0.006	-0.026	53.138	0.001	0.001	0.000	0.000	0.000	0.000
368	A	373	GLU	-1	-0.900	-0.941	55.820	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.020	0.006	51.779	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.913	0.949	50.782	0.016	0.016	0.000	0.000	0.000	0.000
371	A	376	ALA	0	0.013	0.013	52.450	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	ALA	0	-0.016	0.002	52.167	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	ILE	0	-0.015	0.000	47.773	0.001	0.001	0.000	0.000	0.000	0.000
374	A	379	GLY	0	0.009	0.008	51.109	0.001	0.001	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.053	-0.032	48.635	0.000	0.000	0.000	0.000	0.000	0.000
376	A	381	GLY	0	0.032	0.013	52.413	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.926	-0.976	54.432	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	383	GLY	0	-0.001	0.003	56.504	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.051	-0.015	50.352	0.001	0.001	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.013	-0.003	50.340	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.864	0.926	41.490	0.015	0.015	0.000	0.000	0.000	0.000
382	A	387	ILE	0	0.047	0.017	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	388	SER	0	-0.046	-0.030	40.056	0.003	0.003	0.000	0.000	0.000	0.000
384	A	389	VAL	0	-0.005	-0.012	41.626	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	390	GLY	0	0.040	0.031	39.275	0.001	0.001	0.000	0.000	0.000	0.000
386	A	391	LEU	0	-0.079	-0.067	35.802	0.004	0.004	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.800	-0.875	40.517	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	393	ASP	-1	-0.841	-0.922	44.103	0.010	0.010	0.000	0.000	0.000	0.000
389	A	394	THR	0	-0.028	-0.035	45.490	0.000	0.000	0.000	0.000	0.000	0.000
390	A	395	ASP	-1	-0.893	-0.940	47.636	0.010	0.010	0.000	0.000	0.000	0.000
391	A	396	ASP	-1	-0.936	-0.962	49.228	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.046	-0.030	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.009	-0.004	49.692	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	399	ALA	0	-0.010	0.003	52.387	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.803	-0.905	51.669	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	401	ILE	0	0.023	0.004	49.475	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.878	-0.943	53.908	0.002	0.002	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.927	0.965	55.875	0.003	0.003	0.000	0.000	0.000	0.000
399	A	404	ALA	0	-0.030	-0.006	55.567	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.031	-0.018	55.722	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	406	SER	0	-0.063	-0.027	59.061	0.000	0.000	0.000	0.000	0.000	0.000

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