FMO DATABASE

FMODB ID: V5QN1

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	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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6650600.68205
FMO2-HF: Nuclear repulsion	6494163.638505
FMO2-HF: Total energy	-156437.043545
FMO2-MP2: Total energy	-156878.664403

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.
-18.129	-6.918	6.641	-5.732	-12.118	-0.048

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 : -0.083 / q_NPA : -0.037

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	0.008	0.008	2.958	0.680	3.478	0.082	-1.019	-1.861	0.000
4	A	4	LEU	0	0.020	0.015	5.094	-0.414	-0.371	-0.001	-0.004	-0.038	0.000
5	A	5	THR	0	0.018	0.010	8.764	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.017	-0.009	11.638	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.007	-0.012	14.635	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.046	0.014	18.343	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.011	-0.026	16.579	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.030	-0.010	18.237	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.059	0.032	21.077	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.009	-0.015	21.361	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.075	0.043	18.379	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.038	0.049	17.166	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.030	-0.025	16.143	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.018	-0.012	16.255	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.022	-0.019	12.243	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.006	-0.001	11.760	0.045	0.045	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.770	-0.857	11.609	0.058	0.058	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	0.004	10.610	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.035	-0.013	6.654	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.756	0.840	7.595	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.084	-0.044	9.802	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.067	-0.044	7.208	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.034	0.029	4.857	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.953	-0.980	2.794	-5.914	-3.971	0.516	-1.073	-1.386	-0.013
27	A	27	HIS	0	-0.056	-0.033	2.480	-3.667	-2.116	2.254	-1.250	-2.555	-0.018
28	A	28	PHE	0	-0.021	-0.010	2.952	-0.210	2.108	0.918	-1.283	-1.952	-0.012
29	A	29	ARG	1	0.970	0.973	2.669	-7.446	-4.906	2.869	-1.117	-4.292	-0.005
30	A	30	VAL	0	-0.002	0.007	4.704	-0.553	-0.535	0.003	0.014	-0.034	0.000
31	A	31	VAL	0	-0.004	0.015	7.382	0.043	0.043	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.009	-0.014	9.510	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.011	0.014	13.158	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.019	0.014	15.572	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.020	0.000	19.006	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.080	0.031	21.997	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.862	0.898	25.756	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.042	-0.013	24.652	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.070	0.022	24.217	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.023	0.005	23.861	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.921	0.972	20.904	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.036	-0.012	19.018	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.014	-0.004	19.032	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.901	-0.946	19.013	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.046	0.003	15.469	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.048	-0.029	14.320	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.021	-0.013	14.797	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.859	-0.885	12.367	0.083	0.083	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.028	-0.034	8.853	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.061	-0.009	9.937	0.142	0.142	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.030	0.015	10.938	0.110	0.110	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.823	0.890	9.434	-0.402	-0.402	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.014	-0.017	13.118	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.048	0.018	15.340	0.045	0.045	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.033	-0.014	18.065	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.035	-0.005	20.962	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.820	-0.911	24.092	0.100	0.100	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.793	-0.864	27.250	0.080	0.080	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.902	-0.979	28.542	0.070	0.070	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.009	0.014	29.872	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.007	-0.039	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.023	0.018	25.532	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.967	0.983	26.143	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.006	0.012	28.396	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.001	20.882	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.898	0.942	23.973	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.048	-0.031	25.129	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.009	-0.011	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.017	0.013	19.548	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.032	0.025	22.738	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.105	-0.043	24.881	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.065	-0.057	22.294	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.010	0.012	21.689	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.040	0.027	17.632	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.940	0.951	15.087	-0.148	-0.148	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.039	-0.008	14.966	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.953	-0.959	17.139	0.115	0.115	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.030	-0.033	18.903	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.000	0.003	19.635	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.006	-0.019	22.906	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.045	0.037	25.215	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.036	0.000	24.540	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.012	-0.014	23.648	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.074	0.040	21.882	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.009	0.000	20.004	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.059	-0.033	19.134	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.843	-0.911	19.350	0.117	0.117	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.066	-0.028	15.718	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.042	-0.019	14.497	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.020	0.002	15.263	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.009	0.007	11.981	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.881	-0.943	12.039	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.854	-0.905	7.591	0.104	0.104	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.043	-0.010	7.207	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.775	-0.865	5.568	-0.869	-0.869	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.074	-0.062	8.598	0.121	0.121	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.035	0.011	10.848	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.020	0.014	13.719	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.005	0.004	15.541	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.005	-0.004	19.110	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.039	-0.010	20.735	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.010	0.001	23.510	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.010	0.015	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.039	0.006	28.644	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.013	-0.004	27.491	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.047	0.026	24.566	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.019	0.004	24.371	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.034	0.012	25.239	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.032	0.003	21.425	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.006	-0.018	20.664	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.031	-0.013	21.236	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.023	-0.021	21.086	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.047	0.033	16.947	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.026	0.024	17.759	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.916	0.975	20.140	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.014	-0.011	16.827	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.016	-0.010	16.890	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.794	0.917	11.496	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.007	-0.012	11.403	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.051	-0.042	13.916	0.023	0.023	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.024	0.005	11.803	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.022	0.002	16.324	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.033	0.012	19.310	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.058	-0.022	21.258	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.797	0.892	24.482	-0.134	-0.134	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.780	-0.905	26.121	0.123	0.123	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.034	-0.021	25.853	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.032	-0.023	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.014	0.003	29.152	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.015	0.003	31.949	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.018	0.005	29.571	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.081	0.051	29.886	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.882	0.927	29.953	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.016	-0.001	30.111	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.012	-0.019	24.819	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.019	0.044	25.208	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.869	-0.923	26.824	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.048	-0.035	25.233	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.011	0.002	21.700	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.906	0.950	22.758	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.080	-0.033	24.759	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.024	-0.026	20.409	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.831	0.922	19.388	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.036	17.390	0.015	0.015	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.036	-0.014	14.771	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.017	0.010	16.721	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.008	-0.002	13.752	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.018	-0.004	17.859	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.022	-0.008	17.193	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.837	-0.918	19.896	0.135	0.135	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.015	-0.026	23.192	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.767	-0.850	24.714	0.116	0.116	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.026	-0.023	24.313	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.047	-0.016	18.069	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.011	0.007	21.995	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.005	0.009	24.477	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.015	-0.001	17.838	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.036	-0.021	19.456	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.045	-0.018	21.844	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.005	0.032	24.193	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.030	0.034	23.777	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.057	0.013	17.969	0.036	0.036	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.025	0.012	21.274	0.015	0.015	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.032	0.014	23.438	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.056	-0.023	19.001	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.027	-0.040	15.122	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.070	-0.003	19.146	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.006	0.009	21.073	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.025	-0.006	22.854	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.055	-0.049	21.828	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.026	0.008	25.609	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.795	-0.889	27.637	0.071	0.071	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.040	0.005	29.408	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.903	-0.943	31.641	0.060	0.060	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.101	-0.070	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.105	-0.064	28.011	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.020	0.019	30.335	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.043	-0.021	29.430	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.017	0.005	32.780	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.037	-0.066	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.002	0.006	29.505	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.028	-0.022	32.303	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.021	0.018	31.125	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.009	-0.005	31.681	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.047	0.004	32.784	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.044	-0.018	34.723	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.043	0.009	37.249	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.050	0.020	39.801	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.002	-0.015	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.052	0.007	39.663	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.866	0.946	33.703	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.823	-0.903	35.837	0.049	0.049	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.025	-0.018	37.793	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.046	0.001	36.928	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.027	-0.015	37.677	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.916	0.963	37.859	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.896	-0.945	32.717	0.073	0.073	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.003	-0.006	34.151	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.084	-0.043	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.057	-0.025	33.503	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.002	0.030	29.477	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.014	-0.028	26.776	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.025	-0.031	28.562	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.812	-0.881	23.196	0.057	0.057	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.067	-0.018	23.306	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.054	0.003	24.716	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.880	0.949	23.458	-0.100	-0.100	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.026	0.014	26.331	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.010	-0.013	28.344	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.000	0.010	31.873	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.104	0.046	34.217	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.009	-0.023	36.655	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	MET	0	0.022	0.029	29.917	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.050	0.025	34.735	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.931	0.972	35.534	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.900	0.964	36.136	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.031	0.012	32.875	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.035	-0.020	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.027	0.008	38.706	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.776	-0.878	37.328	0.070	0.070	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.036	-0.017	37.000	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.050	-0.021	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.017	-0.021	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.021	-0.001	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	MET	0	0.038	0.040	38.522	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.010	-0.016	34.362	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.825	0.891	31.913	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.050	0.019	35.310	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.004	0.000	33.355	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.775	-0.864	29.579	0.119	0.119	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.043	0.015	31.553	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.015	-0.011	33.325	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.831	-0.933	28.654	0.122	0.122	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.007	-0.021	28.993	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.771	0.861	29.965	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	237	TRP	0	-0.005	0.003	29.315	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.016	-0.011	23.690	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.013	-0.033	24.251	0.008	0.008	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.053	-0.009	28.163	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.001	0.018	30.869	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.007	-0.031	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.011	-0.007	37.255	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.015	-0.010	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.025	0.045	35.150	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.009	0.010	32.728	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.764	-0.808	36.049	0.060	0.060	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.014	-0.006	36.247	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.006	-0.006	36.697	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.031	-0.018	37.067	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.019	-0.034	33.425	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.024	-0.002	35.983	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.028	0.018	35.788	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.081	-0.033	31.722	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.035	0.033	30.692	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.004	-0.010	29.319	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.852	0.911	26.606	-0.121	-0.121	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.054	0.026	28.296	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	MET	0	-0.077	-0.039	28.916	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.000	0.017	27.909	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.833	0.882	31.079	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	262	TYR	0	-0.008	-0.040	27.564	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.007	-0.010	34.376	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.904	-0.927	34.655	0.064	0.064	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.012	-0.004	37.508	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.060	-0.039	33.151	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.019	-0.020	33.112	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.064	-0.004	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.047	0.011	28.669	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	GLN	0	0.036	0.042	22.389	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.010	-0.023	26.023	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.015	-0.014	24.929	0.010	0.010	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.792	-0.882	24.714	0.062	0.062	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.010	-0.013	25.028	0.011	0.011	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.791	-0.871	21.457	0.129	0.129	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.011	-0.010	21.181	0.013	0.013	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.802	0.870	17.191	-0.079	-0.079	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.008	0.000	16.607	0.028	0.028	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.026	0.020	17.127	0.033	0.033	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.001	0.005	14.176	0.034	0.034	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.041	0.015	12.650	0.065	0.065	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.035	0.000	12.335	0.087	0.087	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.049	-0.026	13.357	0.072	0.072	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.013	-0.003	9.155	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.024	0.028	8.489	0.256	0.256	0.000	0.000	0.000	0.000
285	A	286	TRP	0	0.002	0.052	9.571	0.097	0.097	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.051	-0.031	10.153	0.143	0.143	0.000	0.000	0.000	0.000
287	A	288	ASN	0	-0.018	-0.032	9.974	-0.218	-0.218	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.835	0.890	11.999	-0.319	-0.319	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.034	0.021	8.534	0.033	0.033	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.018	0.018	11.510	0.005	0.005	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.059	0.024	12.921	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.021	0.007	15.295	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.064	-0.016	17.427	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.822	0.913	20.547	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.030	-0.001	23.232	0.011	0.011	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.021	0.001	24.652	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.839	-0.924	27.417	0.031	0.031	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.024	-0.018	28.425	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.035	-0.010	33.091	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.842	0.936	34.200	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.032	0.033	32.166	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.029	-0.010	35.967	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.019	-0.007	37.804	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.005	-0.003	34.639	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.041	-0.017	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.032	0.004	35.438	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.003	0.008	40.615	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.042	0.036	41.683	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.007	0.000	41.154	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.780	-0.873	43.667	0.039	0.039	0.000	0.000	0.000	0.000
311	A	312	TYR	0	0.002	-0.035	42.249	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.904	-0.934	46.919	0.039	0.039	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.794	0.883	48.459	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.086	-0.033	44.057	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.059	0.023	45.246	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	CYS	0	-0.009	-0.004	42.384	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.038	0.041	39.071	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.884	0.923	41.515	-0.044	-0.044	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.005	0.008	44.104	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.035	-0.017	38.588	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.052	-0.031	39.261	0.002	0.002	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.836	-0.903	40.691	0.047	0.047	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.013	0.003	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.012	-0.008	34.066	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.775	-0.860	39.286	0.063	0.063	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.097	-0.038	42.023	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.022	0.030	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	GLN	0	0.027	-0.008	33.872	0.006	0.006	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.008	0.021	37.902	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.044	0.025	40.905	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	THR	0	0.000	-0.012	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	THR	0	-0.026	-0.024	36.951	0.003	0.003	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.010	0.005	38.250	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.001	0.003	39.377	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	ASN	0	-0.018	-0.016	35.469	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.001	-0.003	38.783	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.009	-0.011	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.009	-0.002	39.302	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.884	-0.924	36.831	0.077	0.077	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.034	-0.023	40.662	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.015	-0.010	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.003	0.004	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	ALA	0	-0.032	-0.016	42.603	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.043	0.020	44.170	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.031	-0.015	45.703	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.060	-0.026	41.757	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.078	-0.032	46.391	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	GLN	0	-0.054	-0.049	48.687	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.013	0.030	50.140	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	ILE	0	-0.034	-0.005	48.806	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.853	0.908	51.960	-0.034	-0.034	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.030	0.008	45.221	0.001	0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.003	-0.024	49.052	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.783	-0.874	51.383	0.036	0.036	0.000	0.000	0.000	0.000
355	A	356	ILE	0	0.001	0.021	44.696	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.037	0.010	46.907	0.001	0.001	0.000	0.000	0.000	0.000
357	A	358	ALA	0	-0.006	0.011	47.880	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	LEU	0	0.006	-0.013	49.447	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	ASN	0	0.001	0.002	43.849	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.002	0.007	47.027	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.027	-0.012	49.088	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.029	-0.014	46.782	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.016	-0.013	43.692	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.925	-0.954	47.750	0.038	0.038	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.705	0.852	51.263	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	367	MET	0	-0.091	-0.019	44.750	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.874	-0.932	48.994	0.040	0.040	0.000	0.000	0.000	0.000
368	A	369	MET	0	-0.101	-0.034	43.942	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.981	0.988	43.179	-0.044	-0.044	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.730	-0.863	38.824	0.066	0.066	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.035	-0.015	36.512	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.037	-0.018	36.965	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	CYS	0	-0.075	-0.029	33.399	0.003	0.003	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.025	-0.020	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.898	-0.959	32.691	0.064	0.064	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.796	-0.890	35.812	0.056	0.056	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.005	-0.003	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.020	0.004	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.006	0.016	37.035	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.007	-0.022	39.787	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.819	-0.888	37.665	0.069	0.069	0.000	0.000	0.000	0.000
382	A	383	ALA	0	0.027	0.003	39.801	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.066	-0.033	41.906	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.081	0.023	42.750	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	ARG	1	0.676	0.798	36.973	-0.072	-0.072	0.000	0.000	0.000	0.000
386	A	387	GLU	-1	-0.806	-0.867	44.358	0.040	0.040	0.000	0.000	0.000	0.000
387	A	388	VAL	0	0.005	0.008	47.566	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.063	0.021	46.462	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	ARG	1	0.880	0.936	44.139	-0.049	-0.049	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.858	0.898	49.705	-0.040	-0.040	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.777	-0.856	51.637	0.035	0.035	0.000	0.000	0.000	0.000
392	A	393	VAL	0	0.007	-0.007	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	MET	0	-0.018	-0.004	52.301	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.840	0.923	54.953	-0.035	-0.035	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.026	-0.007	54.467	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.020	-0.010	55.081	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.079	-0.021	57.168	-0.002	-0.002	0.000	0.000	0.000	0.000

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