FMO DATABASE

FMODB ID: YZV12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6651319.679322
FMO2-HF: Nuclear repulsion	6494885.323312
FMO2-HF: Total energy	-156434.356011
FMO2-MP2: Total energy	-156876.250977

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.
-12.206	-4.349	8.12	-5.471	-10.504	-0.017

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 : -0.045 / q_NPA : -0.027

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	-0.021	-0.018	3.405	0.111	2.513	-0.002	-0.879	-1.520	0.001
4	A	4	LEU	0	0.015	0.007	4.937	-0.013	0.030	-0.001	-0.004	-0.038	0.000
5	A	5	THR	0	0.014	0.006	8.514	0.100	0.100	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.012	-0.006	12.027	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.002	-0.013	14.545	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.051	0.015	18.126	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.003	-0.010	16.892	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.051	-0.027	18.622	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.062	0.033	21.436	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.023	-0.021	21.666	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.094	0.057	18.533	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.038	0.067	17.533	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.032	-0.036	16.436	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.030	-0.020	16.767	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.016	-0.041	12.576	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.001	-0.002	11.892	0.068	0.068	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.831	-0.906	12.328	0.283	0.283	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	0.005	10.609	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.041	-0.005	7.271	0.083	0.083	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.745	0.842	8.694	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.061	-0.025	10.810	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.065	-0.048	7.637	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.027	0.022	5.898	0.414	0.414	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.964	-0.985	3.101	-2.417	-1.469	0.073	-0.352	-0.669	-0.002
27	A	27	HIS	0	-0.054	-0.024	2.892	-2.390	-0.003	0.499	-1.213	-1.672	-0.012
28	A	28	PHE	0	-0.032	-0.017	2.948	-2.522	-0.361	0.738	-1.301	-1.598	-0.013
29	A	29	ARG	1	0.984	0.990	2.128	-3.413	-3.509	6.812	-1.703	-5.013	0.009
30	A	30	VAL	0	0.010	0.014	5.088	-0.809	-0.797	0.001	-0.019	0.006	0.000
31	A	31	VAL	0	-0.007	0.016	7.132	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.014	-0.012	9.368	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.008	0.004	12.969	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.026	0.032	15.629	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.027	-0.008	18.928	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.081	0.034	22.111	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.873	0.908	25.873	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.049	-0.017	24.891	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.081	0.030	24.560	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.026	0.007	24.068	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.974	1.010	21.327	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.027	-0.010	19.470	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.013	-0.005	19.198	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.925	-0.957	18.976	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.053	-0.011	15.756	0.028	0.028	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.062	-0.031	14.452	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.017	-0.009	14.525	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.838	-0.882	12.597	0.211	0.211	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.027	-0.035	9.460	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.066	-0.013	9.712	0.080	0.080	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.036	0.015	10.823	0.047	0.047	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.893	0.968	9.315	0.035	0.035	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.013	-0.011	13.073	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.042	0.016	15.280	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.024	-0.007	18.050	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.045	-0.017	20.795	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.821	-0.902	24.066	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.802	-0.907	27.140	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.903	-0.980	28.476	0.023	0.023	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.015	0.012	29.868	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.012	-0.020	27.809	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.026	0.024	25.598	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.966	0.981	26.287	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.005	0.000	28.492	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.013	0.005	21.227	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.932	0.964	24.080	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.027	-0.011	25.117	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.013	-0.016	25.283	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.009	0.010	19.065	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.034	0.023	22.119	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.115	-0.047	24.222	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.060	-0.047	21.515	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.009	0.009	21.047	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.046	0.027	17.700	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.926	0.944	14.687	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.032	-0.010	14.881	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.966	-0.965	17.010	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.040	-0.033	18.813	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.025	-0.016	19.546	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.046	-0.034	22.827	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.080	0.053	25.092	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.042	0.002	24.421	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.014	-0.018	23.496	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.077	0.042	21.808	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.006	0.002	19.902	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.056	-0.030	19.050	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.847	-0.915	19.357	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.080	-0.033	15.741	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.016	-0.005	14.467	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.017	0.000	15.270	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.039	-0.007	12.357	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.916	-0.961	12.251	-0.286	-0.286	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.899	-0.969	7.843	-0.405	-0.405	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.052	0.002	7.435	-0.214	-0.214	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.805	-0.887	5.498	-1.928	-1.928	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.081	-0.075	8.481	0.197	0.197	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.035	0.016	10.676	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.024	0.007	13.499	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.013	0.007	15.273	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.011	-0.004	18.806	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.052	-0.019	20.677	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	-0.010	23.360	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.003	0.011	26.779	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.039	0.007	28.374	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.014	-0.005	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.044	0.024	24.322	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.017	-0.001	24.165	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.029	0.013	25.100	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.024	-0.002	21.310	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.006	-0.012	20.507	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.011	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.019	-0.023	21.022	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.051	0.036	16.774	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.026	0.025	17.771	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.908	0.966	20.201	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.013	-0.010	16.945	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.022	-0.013	17.059	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.816	0.929	11.798	0.206	0.206	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.003	0.000	11.730	0.058	0.058	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.046	-0.042	13.906	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.031	0.004	11.970	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.024	0.000	16.320	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.025	0.011	19.341	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.034	-0.008	21.253	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.872	0.942	24.429	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.802	-0.903	26.117	0.081	0.081	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.005	-0.002	25.615	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.033	-0.020	25.620	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.013	0.001	29.149	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.012	0.000	31.833	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.026	-0.007	29.388	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.085	0.059	29.881	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.931	0.969	29.953	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.006	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.010	-0.022	24.584	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.014	0.037	25.013	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.921	-0.953	26.834	0.037	0.037	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.060	-0.049	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.005	0.002	21.624	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.966	0.994	22.768	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.083	-0.047	24.768	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.021	-0.020	20.469	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.864	0.946	19.316	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.021	0.036	17.398	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.014	0.002	14.651	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.020	0.009	16.721	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.033	-0.008	13.712	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.019	-0.005	17.861	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.020	-0.011	17.355	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.809	-0.915	19.894	0.136	0.136	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.008	-0.007	23.193	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.898	-0.945	24.715	0.127	0.127	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.016	-0.011	24.230	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.033	-0.004	18.072	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.000	0.005	22.000	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.008	0.007	24.482	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.020	0.000	17.939	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.068	-0.055	19.638	0.016	0.016	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.038	-0.015	21.852	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.005	0.024	24.146	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.023	0.023	23.777	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.051	0.006	17.918	0.034	0.034	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.014	0.005	21.283	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.041	0.028	23.447	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.051	-0.023	19.077	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.020	-0.031	14.794	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.099	-0.031	19.156	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.005	0.002	21.086	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.027	-0.005	22.864	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.047	-0.029	21.464	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.028	0.006	25.669	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.792	-0.909	27.647	0.057	0.057	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.017	0.003	29.267	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.912	-0.940	31.641	0.053	0.053	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.077	-0.045	31.886	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.108	-0.069	28.176	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.014	0.016	30.335	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.037	-0.014	29.484	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.020	0.003	32.780	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.051	-0.087	34.834	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.007	0.012	29.609	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.033	-0.022	32.304	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.035	0.027	31.300	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.021	-0.012	31.785	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.053	0.001	32.786	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.053	-0.024	34.724	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.045	0.010	37.248	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.060	0.031	39.800	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.025	-0.026	42.717	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.040	0.014	39.621	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.920	0.977	34.207	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.858	-0.932	35.935	0.066	0.066	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.037	-0.002	37.790	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.062	0.010	37.217	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.011	-0.016	38.086	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.899	0.949	38.422	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.880	-0.943	32.987	0.090	0.090	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.016	-0.004	34.751	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.080	-0.039	35.978	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.066	-0.022	34.283	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.006	0.018	29.151	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.020	0.006	28.172	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.031	-0.029	29.137	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.854	-0.921	24.087	0.112	0.112	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.040	-0.010	24.180	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.043	-0.024	25.479	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.874	0.976	23.739	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.025	0.021	26.614	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.005	-0.014	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.007	0.004	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.092	0.040	34.550	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.013	-0.026	36.953	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	MET	0	0.025	0.037	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.041	0.021	34.995	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.966	0.981	35.840	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.890	0.952	36.475	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.033	0.016	32.953	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.043	-0.028	36.252	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.014	0.006	38.702	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.755	-0.875	37.323	0.060	0.060	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.050	-0.019	37.013	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.040	-0.018	38.691	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.008	-0.013	41.941	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.017	0.000	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	MET	0	0.046	0.035	38.361	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.048	-0.005	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.883	0.955	33.087	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.052	0.019	35.310	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.004	0.003	33.367	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.823	-0.914	29.446	0.110	0.110	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.009	-0.001	31.554	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.011	-0.011	33.427	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.868	-0.957	28.652	0.098	0.098	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.003	-0.016	28.996	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.856	0.936	29.967	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	237	TRP	0	-0.024	0.003	29.318	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.015	-0.013	23.824	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.016	-0.030	24.356	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.039	-0.002	28.163	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.001	0.016	30.879	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.003	-0.036	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.013	-0.008	37.255	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.001	-0.004	39.654	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.027	0.048	35.171	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.007	0.014	32.934	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.777	-0.806	36.054	0.063	0.063	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.018	-0.006	36.251	0.005	0.005	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.002	-0.004	36.695	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.046	-0.021	37.070	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.020	-0.032	33.306	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.013	-0.009	35.986	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.007	0.002	35.589	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.053	-0.010	31.555	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.015	0.020	30.442	0.006	0.006	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.009	-0.017	29.324	0.010	0.010	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.831	0.912	25.345	-0.151	-0.151	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.077	0.034	28.169	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	MET	0	-0.082	-0.036	28.922	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.010	0.023	27.983	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.838	0.881	31.086	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	262	TYR	0	-0.003	-0.031	27.594	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.001	-0.015	34.376	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.914	-0.938	34.816	0.073	0.073	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.015	-0.003	37.487	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.061	-0.029	33.210	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.004	-0.011	33.055	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.067	-0.010	26.807	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.042	0.011	28.669	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	GLN	0	0.059	0.056	22.083	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.024	-0.007	26.013	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.026	-0.023	24.933	0.016	0.016	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.877	-0.945	24.764	0.111	0.111	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.018	-0.015	25.030	0.011	0.011	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.805	-0.869	21.350	0.196	0.196	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.038	-0.007	21.013	0.011	0.011	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.870	0.906	17.325	-0.197	-0.197	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.027	-0.002	16.607	0.045	0.045	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.002	0.005	17.130	0.038	0.038	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.027	0.014	14.164	0.026	0.026	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.033	0.016	12.650	0.048	0.048	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.049	-0.006	12.339	0.096	0.096	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.042	-0.022	13.362	0.057	0.057	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.012	-0.001	9.017	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.031	0.030	8.497	0.208	0.208	0.000	0.000	0.000	0.000
285	A	286	TRP	0	0.002	0.055	9.578	0.125	0.125	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.050	-0.034	10.133	0.120	0.120	0.000	0.000	0.000	0.000
287	A	288	ASN	0	-0.018	-0.025	10.061	-0.162	-0.162	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.845	0.899	11.999	-0.415	-0.415	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.044	0.029	8.316	0.084	0.084	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.013	0.002	11.518	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.066	0.017	13.154	0.036	0.036	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.003	0.004	15.509	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.045	0.001	18.311	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.898	0.959	20.912	-0.110	-0.110	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.026	-0.003	22.973	0.006	0.006	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.003	0.012	24.658	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.833	-0.923	27.422	0.083	0.083	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.023	-0.022	28.648	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.033	-0.010	33.099	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.826	0.931	34.225	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.024	0.033	32.283	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.016	-0.004	35.972	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.014	-0.009	37.810	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.015	-0.006	34.516	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.021	-0.008	38.391	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.009	-0.008	35.481	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.001	0.002	40.620	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.045	0.039	41.687	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.011	-0.009	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.826	-0.919	43.669	0.040	0.040	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.022	-0.045	41.833	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.899	-0.929	46.920	0.037	0.037	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.873	0.937	48.074	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.070	-0.028	44.035	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.060	0.025	45.245	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	CYS	0	0.004	0.004	42.267	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.041	0.043	39.192	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.982	0.959	41.515	-0.039	-0.039	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.018	0.019	43.984	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.031	-0.023	38.574	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.088	-0.029	39.336	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.928	-0.961	40.691	0.039	0.039	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.026	0.007	40.837	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.019	-0.016	34.192	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.882	-0.941	39.285	0.045	0.045	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.090	-0.037	42.022	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.033	0.033	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	GLN	0	0.018	-0.024	33.887	0.005	0.005	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.007	0.020	37.841	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.041	0.030	40.729	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.004	-0.010	36.167	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	THR	0	-0.016	-0.014	36.778	0.003	0.003	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.007	0.004	38.043	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.009	0.003	39.921	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	ASN	0	-0.028	-0.015	35.247	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.024	0.004	38.732	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.002	-0.011	40.187	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	ASN	0	0.004	0.000	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.911	-0.942	36.405	0.058	0.058	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.030	-0.020	40.571	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.017	0.001	44.038	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.006	0.006	41.333	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	ALA	0	-0.027	-0.017	42.757	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.030	0.018	44.293	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.015	-0.009	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.078	-0.034	41.959	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.077	-0.029	46.694	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	GLN	0	-0.049	-0.046	48.962	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.009	0.024	50.107	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	ILE	0	-0.029	0.003	48.699	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.908	0.957	52.056	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.025	-0.005	45.238	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.004	-0.027	49.048	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.821	-0.909	51.379	0.031	0.031	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.003	0.017	44.681	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.029	0.006	46.907	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.009	0.020	47.876	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	LEU	0	0.001	-0.013	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	ASN	0	0.035	0.010	43.796	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.000	0.004	47.022	0.000	0.000	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.022	-0.014	49.084	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.037	-0.033	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.013	-0.014	43.684	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.930	-0.954	47.735	0.028	0.028	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.800	0.907	51.259	-0.027	-0.027	0.000	0.000	0.000	0.000
366	A	367	MET	0	-0.095	-0.027	44.892	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.883	-0.936	48.848	0.024	0.024	0.000	0.000	0.000	0.000
368	A	369	MET	0	-0.104	-0.029	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.987	0.988	42.777	-0.022	-0.022	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.779	-0.906	38.856	0.039	0.039	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.062	-0.034	36.515	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	373	GLN	0	0.030	0.017	36.935	0.002	0.002	0.000	0.000	0.000	0.000
373	A	374	CYS	0	-0.069	-0.017	33.351	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.016	-0.022	29.201	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.921	-0.970	32.593	0.026	0.026	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.767	-0.880	35.722	0.024	0.024	0.000	0.000	0.000	0.000
377	A	378	VAL	0	0.000	0.002	33.618	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.019	0.003	33.221	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.010	0.014	36.861	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.002	-0.022	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.866	-0.923	37.082	0.045	0.045	0.000	0.000	0.000	0.000
382	A	383	ALA	0	0.017	-0.006	39.574	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.066	-0.030	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.099	0.030	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	ARG	1	0.771	0.864	37.152	-0.047	-0.047	0.000	0.000	0.000	0.000
386	A	387	GLU	-1	-0.967	-0.960	44.077	0.026	0.026	0.000	0.000	0.000	0.000
387	A	388	VAL	0	0.035	0.020	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.057	0.026	46.207	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	ARG	1	0.904	0.922	44.557	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.926	0.946	49.478	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.939	-0.964	51.385	0.026	0.026	0.000	0.000	0.000	0.000
392	A	393	VAL	0	0.008	0.003	49.580	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	MET	0	-0.031	-0.003	52.179	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.906	0.970	54.844	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.029	-0.005	54.658	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.035	-0.012	55.138	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.048	-0.008	57.187	-0.001	-0.001	0.000	0.000	0.000	0.000

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