FMO DATABASE

FMODB ID: 17NYZ

Calculation Name: 1K5H-A-Xray372

Preferred Name: 1-deoxyxylulose-5-phosphate reductoisomerase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1K5H

Chain ID: A

ChEMBL ID: CHEMBL4091

UniProt ID: P45568

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6662623.760845
FMO2-HF: Nuclear repulsion	6506185.334691
FMO2-HF: Total energy	-156438.426154
FMO2-MP2: Total energy	-156879.893382

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:1:MET)

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

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.
-23.809	-13.588	13.155	-7.812	-15.564	-0.059

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.040

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	3	GLN	0	-0.020	-0.019	3.696	1.819	4.428	0.223	-1.005	-1.827	0.001
4	A	4	LEU	0	0.008	0.003	5.683	-0.821	-0.789	-0.001	-0.005	-0.025	0.000
5	A	5	THR	0	0.004	-0.002	9.056	0.084	0.084	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	-0.012	11.261	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.003	14.779	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.054	0.020	18.423	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.007	-0.017	16.036	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.015	0.008	17.708	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.029	20.620	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.014	0.000	20.220	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.049	0.039	18.176	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.044	0.045	16.501	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.008	-0.036	15.332	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.020	-0.014	15.638	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.009	-0.020	11.793	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.009	-0.008	10.902	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.780	-0.856	11.216	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.018	0.007	9.888	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.039	-0.010	5.819	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.770	0.840	7.409	-0.274	-0.274	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.068	-0.038	10.057	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.069	-0.050	7.321	0.031	0.031	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.047	0.024	4.412	-0.575	-0.432	-0.001	-0.019	-0.123	0.000
26	A	26	GLU	-1	-0.966	-0.980	2.590	-6.958	-5.284	0.945	-1.005	-1.614	-0.012
27	A	27	HIS	0	-0.032	-0.022	2.460	-7.562	-4.544	3.133	-2.280	-3.871	-0.025
28	A	28	PHE	0	-0.014	-0.003	2.560	1.193	3.090	2.459	-1.764	-2.591	-0.020
29	A	29	ARG	1	0.948	0.963	2.712	-11.446	-10.648	6.394	-1.761	-5.432	-0.003
30	A	30	VAL	0	0.016	0.015	4.487	-0.023	0.027	0.003	0.027	-0.081	0.000
31	A	31	VAL	0	-0.015	0.003	7.984	0.139	0.139	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.006	-0.018	9.573	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.013	0.010	12.887	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.013	0.000	15.584	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.009	-0.002	19.111	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.079	0.033	21.919	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.827	0.866	25.298	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.030	0.006	24.083	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.057	0.009	23.603	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.025	0.006	23.240	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.916	0.966	20.098	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.034	-0.011	18.606	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.000	-0.002	18.436	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.901	-0.949	18.419	0.077	0.077	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.024	-0.005	14.913	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.035	-0.024	13.666	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.019	-0.009	14.244	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.855	-0.887	12.038	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.017	-0.023	8.267	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.047	-0.003	9.099	0.165	0.165	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.002	0.022	10.439	0.178	0.178	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.824	0.887	10.027	-1.100	-1.100	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.035	-0.024	12.871	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.034	0.017	15.123	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.042	-0.014	17.923	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.003	0.018	20.817	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.807	-0.901	24.055	0.144	0.144	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.788	-0.863	27.198	0.123	0.123	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.795	-0.893	28.145	0.126	0.126	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.047	0.035	29.577	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.019	-0.044	27.144	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.019	0.008	25.128	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.805	0.891	25.809	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.002	0.011	28.152	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.014	0.006	20.274	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.917	0.952	23.340	-0.200	-0.200	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.031	-0.021	24.385	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.009	-0.011	24.701	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.002	0.009	18.603	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.001	0.006	22.037	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.075	-0.047	24.101	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.050	-0.036	21.706	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.001	0.013	21.404	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.005	0.011	16.839	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.884	0.924	15.869	-0.414	-0.414	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.039	-0.009	14.412	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.874	-0.924	16.635	0.345	0.345	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.022	-0.026	18.464	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.009	-0.004	19.973	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.015	-0.026	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.035	0.033	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.030	-0.003	24.617	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	-0.005	24.222	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.090	0.044	21.816	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.023	-0.012	20.140	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.056	-0.023	19.682	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.837	-0.908	19.964	0.275	0.275	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.041	-0.023	15.912	0.066	0.066	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.047	-0.012	15.096	0.082	0.082	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.019	-0.001	16.390	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.026	-0.011	12.686	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.849	-0.930	12.318	0.368	0.368	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.864	-0.899	8.258	0.928	0.928	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.021	0.005	7.559	0.228	0.228	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.763	-0.861	6.042	0.076	0.076	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.062	-0.042	8.694	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.018	0.002	11.259	0.079	0.079	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.022	0.011	14.004	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.011	0.013	15.430	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.016	-0.004	19.133	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.068	-0.013	21.061	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	0.008	23.665	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.013	0.002	26.921	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	-0.009	28.726	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.001	27.628	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.033	0.014	24.625	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.021	0.005	24.665	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.023	0.010	26.119	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.035	-0.002	21.601	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.010	-0.001	21.211	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.009	0.002	21.946	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.032	-0.018	21.781	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.039	0.020	17.695	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.001	0.007	18.577	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.905	0.954	21.021	-0.174	-0.174	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.014	0.008	17.232	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.010	0.008	16.984	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.817	0.931	11.795	-0.431	-0.431	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.007	-0.027	11.685	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.036	-0.017	14.086	0.047	0.047	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.021	0.007	11.475	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.024	0.008	16.162	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.022	0.001	19.389	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.093	-0.043	21.223	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.792	0.895	24.173	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.744	-0.884	25.916	0.140	0.140	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.035	-0.024	25.751	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.011	-0.002	25.329	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.009	-0.002	29.230	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.031	-0.007	32.048	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.004	0.011	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.064	0.042	29.392	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.864	0.923	29.830	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.034	-0.015	30.439	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.012	-0.014	25.007	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.017	0.034	25.402	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.835	-0.909	27.331	0.099	0.099	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.048	-0.019	25.903	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.031	0.015	21.964	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.849	0.924	23.693	-0.095	-0.095	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.066	-0.021	26.215	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.050	-0.052	21.517	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.834	0.916	20.200	-0.114	-0.114	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.011	0.027	17.971	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.030	-0.024	14.907	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.028	0.014	16.621	0.044	0.044	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.010	0.004	13.575	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.014	0.009	17.733	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.021	-0.006	16.710	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.821	-0.920	19.322	0.102	0.102	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.024	-0.042	23.023	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.792	-0.842	24.619	0.077	0.077	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.034	-0.039	24.250	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.047	-0.018	18.024	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.003	-0.002	21.968	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.007	0.013	24.497	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.019	0.001	17.595	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.037	-0.027	19.273	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.025	-0.004	21.668	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.020	0.036	24.013	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.023	0.032	23.361	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.039	0.002	17.861	0.030	0.030	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.028	0.006	21.070	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.032	0.018	23.392	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.026	-0.008	18.618	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.020	-0.020	15.465	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.061	-0.008	19.348	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.000	0.010	21.003	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.047	0.008	23.139	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.066	-0.059	22.765	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.022	0.007	25.637	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.804	-0.882	27.694	0.058	0.058	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.035	0.012	29.650	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.834	-0.906	31.697	0.044	0.044	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.109	-0.075	32.266	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.094	-0.058	27.793	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.009	0.016	30.598	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.038	-0.019	29.186	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.034	-0.013	32.533	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.030	-0.059	34.451	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.009	0.010	29.383	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.032	-0.009	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.040	0.010	30.760	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.027	-0.005	31.639	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.035	0.006	32.661	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.064	-0.034	34.582	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.061	0.016	36.994	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.011	0.002	39.735	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.007	-0.008	42.106	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.005	0.023	39.537	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.855	0.927	33.011	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.846	-0.932	35.831	0.023	0.023	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.025	-0.014	37.869	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.055	0.011	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.014	-0.011	36.832	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.903	0.966	37.078	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.874	-0.930	31.675	0.043	0.043	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.031	0.009	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.072	-0.041	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.080	-0.056	33.203	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.036	0.024	28.601	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.022	-0.029	26.203	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.019	-0.023	27.614	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.811	-0.883	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.004	0.000	22.827	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.007	0.012	24.029	0.013	0.013	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.858	0.917	23.090	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.062	0.032	25.939	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.044	0.020	27.840	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.022	-0.008	31.334	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.079	0.024	33.433	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.009	0.000	36.118	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	MET	0	0.018	0.020	29.523	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.048	0.027	34.397	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.889	0.952	35.156	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.867	0.944	35.708	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.049	0.015	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.064	-0.045	36.075	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.021	0.007	38.639	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.764	-0.866	36.731	0.067	0.067	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.050	-0.016	36.610	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.031	-0.021	38.249	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.024	-0.028	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.033	-0.008	38.372	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	MET	0	0.033	0.039	38.266	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.005	-0.004	34.055	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.856	0.901	31.384	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.021	0.012	35.545	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.013	-0.015	33.654	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.789	-0.895	30.337	0.089	0.089	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.059	0.031	31.584	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.016	-0.001	33.407	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.807	-0.913	28.481	0.118	0.118	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.003	-0.011	29.010	0.007	0.007	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.757	0.847	30.081	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	237	TRP	0	0.010	0.003	29.328	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.019	-0.020	23.766	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.023	-0.033	24.232	0.007	0.007	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.068	-0.025	28.271	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.019	0.032	31.043	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.002	-0.029	33.623	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.016	-0.009	37.268	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.035	-0.024	39.675	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.000	0.030	35.104	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.028	-0.002	32.657	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.770	-0.823	35.950	0.038	0.038	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.011	-0.009	36.050	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.028	-0.016	36.535	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.003	-0.002	37.040	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	HIS	0	0.004	-0.011	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.005	0.004	36.121	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.061	0.033	35.870	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.064	-0.036	32.153	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.024	0.027	30.576	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.007	-0.017	29.208	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.847	0.911	26.534	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.044	0.017	28.415	0.005	0.005	0.000	0.000	0.000	0.000
258	A	259	MET	0	-0.056	-0.030	28.853	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.000	0.014	27.731	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.831	0.893	30.857	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.004	-0.030	27.413	0.005	0.005	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.001	-0.006	34.143	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.894	-0.923	34.608	0.027	0.027	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.006	-0.002	37.237	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.068	-0.049	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.039	-0.033	32.624	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.042	0.013	26.295	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.041	-0.002	28.193	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLN	0	0.017	0.034	22.655	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.021	-0.010	25.873	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.018	-0.016	24.872	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.779	-0.880	24.329	0.004	0.004	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.018	-0.011	25.094	0.009	0.009	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.803	-0.878	21.199	0.045	0.045	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.029	-0.002	20.819	0.011	0.011	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.772	0.860	16.944	0.052	0.052	0.000	0.000	0.000	0.000
277	A	278	THR	0	0.006	0.001	16.187	0.009	0.009	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.009	0.015	16.725	0.026	0.026	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.013	0.013	13.697	0.037	0.037	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.052	0.026	12.208	0.069	0.069	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.030	0.004	12.019	0.095	0.095	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.050	-0.036	13.146	0.073	0.073	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.015	-0.006	8.698	0.008	0.008	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.011	0.012	8.335	0.305	0.305	0.000	0.000	0.000	0.000
285	A	286	TRP	0	-0.001	0.027	9.421	0.079	0.079	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.042	-0.025	10.115	0.132	0.132	0.000	0.000	0.000	0.000
287	A	288	ASN	0	-0.025	-0.010	8.992	-0.215	-0.215	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.838	0.888	11.274	-0.192	-0.192	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.024	0.017	8.159	0.021	0.021	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.013	0.017	10.999	0.059	0.059	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.031	0.015	12.775	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.033	0.021	15.263	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.065	-0.023	17.069	0.012	0.012	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.819	0.916	20.378	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.037	-0.003	22.828	0.013	0.013	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.002	0.015	24.320	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.850	-0.934	27.033	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.046	-0.007	27.783	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.057	-0.012	32.386	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.854	0.931	33.726	0.023	0.023	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.007	0.027	31.852	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.008	-0.007	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.014	-0.009	37.678	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.004	0.003	34.111	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.036	-0.011	38.066	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.026	-0.002	35.315	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.002	0.008	40.539	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.054	0.034	41.391	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.009	-0.002	40.932	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.804	-0.881	43.261	0.029	0.029	0.000	0.000	0.000	0.000
311	A	312	TYR	0	0.042	-0.011	42.085	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.911	-0.936	46.656	0.032	0.032	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.801	0.870	48.426	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.048	-0.014	43.582	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.047	0.017	44.672	0.003	0.003	0.000	0.000	0.000	0.000
316	A	317	CYS	0	-0.045	-0.016	42.181	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.038	0.030	39.108	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.857	0.905	41.284	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.008	0.010	43.698	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.002	0.008	38.614	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.033	-0.019	39.126	0.003	0.003	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.837	-0.904	40.542	0.044	0.044	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.006	-0.007	40.986	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.001	0.002	34.161	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.788	-0.863	39.452	0.061	0.061	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.097	-0.029	42.288	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.010	0.018	39.949	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	GLN	0	0.039	0.006	33.570	0.006	0.006	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.004	0.011	37.922	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.049	0.031	40.891	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	THR	0	0.008	-0.014	36.172	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	THR	0	-0.035	-0.032	37.070	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.002	-0.008	38.240	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	LEU	0	0.010	0.014	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	ASN	0	0.000	-0.009	35.588	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.019	-0.009	38.712	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.008	-0.003	40.306	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.018	0.005	39.244	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.864	-0.915	36.537	0.083	0.083	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.049	-0.017	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.009	-0.010	44.073	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.013	0.008	40.781	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	ALA	0	-0.015	-0.009	42.328	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.039	0.019	43.922	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.021	-0.011	45.486	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.077	-0.037	41.360	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.057	-0.024	45.911	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	GLN	0	-0.072	-0.040	48.365	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.002	0.004	50.180	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	ILE	0	-0.030	0.001	48.620	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.875	0.915	51.787	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.006	-0.001	44.864	0.001	0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	0.007	-0.015	48.719	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.789	-0.877	51.032	0.034	0.034	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.010	0.002	44.562	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.021	0.005	46.913	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	ALA	0	-0.006	0.007	47.909	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	LEU	0	0.012	-0.002	49.208	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	ASN	0	0.013	0.004	43.668	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.007	0.017	46.703	0.002	0.002	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.009	-0.024	48.869	0.001	0.001	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.023	-0.008	46.592	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.000	0.001	43.810	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.926	-0.964	47.944	0.039	0.039	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.726	0.846	51.044	-0.042	-0.042	0.000	0.000	0.000	0.000
366	A	367	MET	0	-0.055	-0.012	44.668	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.827	-0.882	48.233	0.051	0.051	0.000	0.000	0.000	0.000
368	A	369	MET	0	-0.075	-0.035	44.281	0.001	0.001	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.883	0.927	44.168	-0.056	-0.056	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.727	-0.857	38.944	0.079	0.079	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.030	-0.011	36.736	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.054	-0.027	37.217	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	CYS	0	-0.111	-0.044	33.952	0.007	0.007	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.063	-0.002	30.046	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.896	-0.947	33.518	0.095	0.095	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.769	-0.883	36.546	0.081	0.081	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.010	-0.006	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.002	-0.007	33.363	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.014	0.007	37.361	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.011	-0.020	39.899	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.807	-0.871	37.821	0.082	0.082	0.000	0.000	0.000	0.000
382	A	383	ALA	0	0.022	0.004	40.085	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.049	-0.022	42.167	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.090	0.035	42.634	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	386	ARG	1	0.688	0.793	36.930	-0.085	-0.085	0.000	0.000	0.000	0.000
386	A	387	GLU	-1	-0.815	-0.875	44.374	0.050	0.050	0.000	0.000	0.000	0.000
387	A	388	VAL	0	-0.010	-0.008	47.621	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.038	0.015	46.284	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	390	ARG	1	0.847	0.912	43.911	-0.062	-0.062	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.878	0.915	49.610	-0.050	-0.050	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.756	-0.822	51.358	0.038	0.038	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.002	-0.009	49.536	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	MET	0	-0.019	-0.005	52.362	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.856	0.926	54.934	-0.039	-0.039	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.023	0.002	53.961	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	397	ALA	0	0.000	0.001	54.671	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.127	-0.054	56.778	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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