FMO DATABASE

FMODB ID: MNRNZ

Calculation Name: 1DOF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZY28

Base Structure: X-ray

Registration Date: 2023-09-22

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6051682.406209
FMO2-HF: Nuclear repulsion	5900081.582605
FMO2-HF: Total energy	-151600.823604
FMO2-MP2: Total energy	-152045.662201

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:2:HIS)

Summations of interaction energy for fragment #1(A:2:HIS)

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.
-3.577	2.963	0.972	-2.766	-4.745	-0.01

Interaction energy analysis for fragmet #1(A:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.003

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	4	SER	0	0.052	0.034	3.763	-2.853	-0.557	-0.029	-1.099	-1.167	0.002
4	A	5	PRO	0	0.017	0.001	4.137	-1.469	-1.148	0.000	-0.046	-0.275	0.000
5	A	6	PHE	0	0.003	-0.013	6.006	0.081	0.081	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.883	-0.924	3.203	-2.650	-0.416	0.156	-1.087	-1.303	-0.008
7	A	8	TRP	0	-0.030	-0.040	2.498	-1.524	0.165	0.845	-0.534	-2.000	-0.004
8	A	9	ARG	1	0.844	0.957	6.083	3.341	3.341	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.028	-0.019	7.710	0.245	0.245	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.058	0.024	10.618	0.044	0.044	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.077	-0.065	12.324	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.774	-0.895	11.176	-0.676	-0.676	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.972	-0.988	14.139	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.014	0.003	14.981	0.066	0.066	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.819	0.889	8.043	1.062	1.062	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.930	0.962	12.441	0.163	0.163	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.062	-0.022	14.178	0.074	0.074	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.003	-0.020	12.834	0.035	0.035	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.048	0.044	9.661	0.068	0.068	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.064	0.006	10.739	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.931	-0.976	12.590	0.293	0.293	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.015	0.005	14.281	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.008	0.010	13.934	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.015	0.012	15.846	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.016	-0.005	18.487	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.015	0.018	20.038	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.015	-0.021	18.465	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.008	0.002	22.506	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.821	-0.868	23.834	0.087	0.087	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.032	-0.007	25.792	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.782	-0.892	26.860	0.211	0.211	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.924	0.971	25.321	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.011	0.019	30.519	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.013	-0.005	32.013	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.008	0.009	33.028	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.116	-0.090	34.146	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.032	0.031	36.535	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.008	-0.011	36.505	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.851	-0.892	39.276	0.100	0.100	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.896	-0.945	40.187	0.065	0.065	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.084	-0.037	41.471	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.019	-0.008	44.341	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.028	-0.007	41.486	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.004	-0.003	39.169	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.951	-0.979	41.182	0.118	0.118	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.907	0.946	41.260	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.001	-0.005	40.801	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.072	-0.033	37.376	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	CYS	0	0.062	0.042	35.578	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.854	-0.915	34.827	0.113	0.113	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.854	0.934	34.668	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.012	-0.015	31.100	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.015	-0.026	30.266	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.829	0.914	30.222	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.012	0.003	29.138	0.008	0.008	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.013	-0.004	24.314	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.010	-0.015	21.888	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.011	-0.020	18.136	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.027	0.002	14.580	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.888	-0.903	14.702	0.840	0.840	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.944	-0.975	16.034	0.435	0.435	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.051	-0.025	16.821	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	HIS	0	-0.004	-0.023	19.553	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.824	-0.921	17.413	0.638	0.638	0.000	0.000	0.000	0.000
65	A	74	ILE	0	0.007	0.014	20.153	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.024	0.016	23.350	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.012	0.011	21.509	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.001	0.001	21.992	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.007	-0.005	23.682	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.006	-0.005	26.492	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.008	0.007	22.440	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.005	0.001	26.647	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.886	-0.932	28.224	0.196	0.196	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.050	-0.029	28.528	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.820	0.923	24.982	-0.355	-0.355	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.041	-0.025	30.448	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.027	0.013	32.869	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	87	CYS	0	-0.063	0.003	34.383	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	88	ARG	1	1.002	0.992	34.648	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.055	-0.045	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.060	0.019	29.562	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.042	-0.034	28.169	0.005	0.005	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.015	-0.004	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.016	0.007	35.639	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	94	ALA	0	-0.003	0.024	31.154	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.022	0.003	29.922	0.011	0.011	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.076	0.017	25.026	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	97	ASN	0	0.001	0.005	24.272	0.021	0.021	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.699	-0.817	26.933	0.130	0.130	0.000	0.000	0.000	0.000
90	A	99	ILE	0	0.015	0.007	24.135	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.005	0.003	21.354	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.730	-0.872	23.223	0.142	0.142	0.000	0.000	0.000	0.000
93	A	102	THR	0	0.003	0.001	25.416	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.016	0.012	21.747	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	104	TRP	0	0.012	0.009	16.423	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.006	-0.006	22.380	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.020	-0.009	23.979	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.032	-0.013	17.928	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.030	0.008	20.806	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.909	0.966	22.024	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.781	0.855	21.881	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.029	0.016	19.095	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.029	-0.007	20.811	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.040	-0.016	23.924	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.052	0.035	21.314	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.011	-0.002	20.950	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.870	0.905	23.167	0.088	0.088	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.987	-0.982	25.667	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.858	0.907	18.739	0.404	0.404	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.024	0.001	25.047	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.873	0.928	27.218	0.158	0.158	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.040	0.033	26.988	0.002	0.002	0.000	0.000	0.000	0.000
113	A	122	VAL	0	-0.021	-0.011	25.728	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.038	-0.010	28.682	0.006	0.006	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.904	-0.944	32.150	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	125	GLN	0	-0.046	-0.024	29.655	0.006	0.006	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.030	0.007	30.908	0.004	0.004	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.017	0.003	33.769	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.038	-0.008	35.413	0.011	0.011	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.019	-0.014	32.993	0.001	0.001	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.009	0.002	37.007	0.006	0.006	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.864	0.897	39.270	0.137	0.137	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.909	0.980	38.194	0.205	0.205	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.036	0.001	36.971	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.921	0.983	41.870	0.121	0.121	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.004	0.005	44.204	0.002	0.002	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.032	0.026	40.977	0.003	0.003	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.811	-0.865	43.886	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	138	MET	0	0.017	0.014	37.935	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	139	VAL	0	-0.002	0.009	42.589	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.025	0.028	42.382	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.831	0.877	38.681	0.189	0.189	0.000	0.000	0.000	0.000
133	A	142	THR	0	0.032	0.023	40.621	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	143	HIS	0	-0.007	-0.013	40.375	0.000	0.000	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.006	0.003	38.850	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.041	-0.018	39.571	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	TRP	0	-0.007	0.004	42.705	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.011	0.009	45.047	0.006	0.006	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.889	-0.971	46.775	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.016	0.000	46.584	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	150	ILE	0	-0.002	0.002	40.795	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.001	-0.013	43.839	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.041	0.002	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.009	0.003	38.924	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.026	0.001	40.213	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.843	0.921	35.606	0.198	0.198	0.000	0.000	0.000	0.000
147	A	156	PHE	0	0.011	-0.011	32.750	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.029	0.016	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.042	-0.015	37.693	0.008	0.008	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.004	-0.017	31.613	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.075	-0.021	33.505	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.024	0.011	35.150	0.005	0.005	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.838	-0.919	33.086	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.008	-0.001	28.816	0.002	0.002	0.000	0.000	0.000	0.000
155	A	164	TYR	0	0.046	0.017	31.972	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.015	-0.009	34.209	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.020	0.013	28.991	0.009	0.009	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.088	-0.051	30.284	0.003	0.003	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.875	0.949	31.396	0.091	0.091	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.010	0.004	29.929	0.017	0.017	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.036	0.002	25.305	0.009	0.009	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.028	-0.012	29.330	0.009	0.009	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.010	0.010	32.041	0.011	0.011	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.027	0.011	27.636	0.011	0.011	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.875	-0.939	28.490	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.990	-0.985	29.436	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	176	PHE	0	-0.034	-0.034	31.734	0.014	0.014	0.000	0.000	0.000	0.000
168	A	177	ILE	0	0.007	0.030	25.494	0.013	0.013	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.837	0.932	28.734	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.066	0.027	29.436	0.010	0.010	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.773	0.885	29.468	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.007	-0.009	30.830	0.012	0.012	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.021	-0.010	33.501	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	183	GLY	0	0.035	0.031	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.036	-0.029	33.530	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.042	-0.003	33.627	0.007	0.007	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.011	0.015	35.702	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.024	-0.006	36.571	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	188	MET	0	-0.019	-0.003	38.266	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.016	0.006	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.113	-0.066	37.229	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	191	TRP	0	-0.013	-0.015	34.485	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLY	0	-0.032	-0.005	41.526	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.877	-0.937	44.461	0.065	0.065	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.047	-0.030	43.582	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.068	0.034	40.684	0.002	0.002	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.023	-0.001	40.202	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.763	-0.849	41.446	0.052	0.052	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.018	0.017	36.804	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.895	0.956	35.931	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.798	0.883	36.717	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.879	0.914	38.229	-0.067	-0.067	0.000	0.000	0.000	0.000
193	A	202	VAL	0	0.005	0.004	32.340	0.000	0.000	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.025	-0.017	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.918	-0.956	33.949	0.033	0.033	0.000	0.000	0.000	0.000
196	A	205	ARG	1	0.866	0.927	33.944	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.035	-0.010	28.595	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	GLY	0	-0.019	0.003	30.441	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.089	-0.044	28.152	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.012	0.018	31.713	0.004	0.004	0.000	0.000	0.000	0.000
201	A	210	HIS	0	0.007	-0.018	33.124	0.005	0.005	0.000	0.000	0.000	0.000
202	A	211	HIS	0	0.023	0.005	30.010	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.039	-0.017	35.163	0.006	0.006	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.026	0.009	37.620	0.003	0.003	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.070	-0.058	33.019	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.065	0.065	33.068	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	GLN	0	0.011	0.019	29.604	0.011	0.011	0.000	0.000	0.000	0.000
208	A	217	VAL	0	-0.033	-0.021	27.446	0.013	0.013	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.001	-0.005	28.176	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.046	0.034	29.274	0.008	0.008	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.797	0.853	23.363	-0.138	-0.138	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.841	-0.922	28.251	0.036	0.036	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.119	-0.070	28.986	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	223	PHE	0	0.043	0.008	23.378	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.045	0.027	25.378	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	225	VAL	0	-0.002	0.015	27.506	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.001	-0.013	22.270	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.023	0.019	23.171	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.001	-0.006	24.157	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.017	-0.020	26.642	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.028	-0.007	20.441	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.016	0.009	23.509	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	232	LEU	0	-0.007	-0.002	24.384	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	233	MET	0	0.001	-0.003	24.908	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	234	ALA	0	-0.005	-0.006	22.081	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.022	0.009	23.862	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.007	0.010	26.721	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.011	-0.009	24.182	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.815	-0.887	24.515	-0.306	-0.306	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.843	0.915	25.577	0.191	0.191	0.000	0.000	0.000	0.000
231	A	240	LEU	0	0.003	-0.001	27.743	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ALA	0	0.008	0.006	24.205	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	242	VAL	0	-0.015	-0.018	26.269	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.789	-0.852	28.251	-0.210	-0.210	0.000	0.000	0.000	0.000
235	A	244	ILE	0	0.030	0.012	27.717	0.004	0.004	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.920	0.959	24.225	0.394	0.394	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.875	-0.923	28.354	-0.261	-0.261	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.048	-0.025	31.927	0.011	0.011	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.041	0.005	29.535	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.811	0.915	31.542	0.258	0.258	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.044	0.028	32.336	0.013	0.013	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.880	-0.949	35.136	-0.232	-0.232	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.122	-0.055	35.883	0.015	0.015	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.014	-0.002	34.991	0.009	0.009	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.733	-0.832	36.074	-0.189	-0.189	0.000	0.000	0.000	0.000
246	A	255	VAL	0	-0.014	-0.025	31.824	0.004	0.004	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.013	-0.002	30.187	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.722	-0.840	22.806	-0.542	-0.542	0.000	0.000	0.000	0.000
249	A	258	GLY	0	-0.169	-0.055	24.648	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	GLY	0	0.078	0.011	25.707	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.000	-0.006	26.851	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	270	ASN	0	0.035	0.019	22.752	0.049	0.049	0.000	0.000	0.000	0.000
253	A	271	PRO	0	0.022	0.023	23.743	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	272	THR	0	0.028	-0.009	18.697	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	273	ALA	0	-0.070	-0.034	18.875	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.018	-0.012	19.959	0.008	0.008	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.952	-0.985	20.375	-0.541	-0.541	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.814	0.908	13.858	0.951	0.951	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.022	0.011	17.718	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.014	0.011	19.953	0.037	0.037	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.092	-0.031	16.345	0.051	0.051	0.000	0.000	0.000	0.000
262	A	280	LEU	0	0.020	-0.002	13.327	0.025	0.025	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.042	0.028	17.421	0.050	0.050	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.897	0.944	20.269	0.427	0.427	0.000	0.000	0.000	0.000
265	A	283	TYR	0	0.007	0.015	13.636	0.036	0.036	0.000	0.000	0.000	0.000
266	A	284	VAL	0	0.033	0.014	18.114	0.051	0.051	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.835	0.879	19.785	0.291	0.291	0.000	0.000	0.000	0.000
268	A	286	ALA	0	-0.023	0.007	20.164	0.034	0.034	0.000	0.000	0.000	0.000
269	A	287	LEU	0	-0.007	-0.002	16.300	0.039	0.039	0.000	0.000	0.000	0.000
270	A	288	THR	0	-0.032	-0.025	20.729	0.037	0.037	0.000	0.000	0.000	0.000
271	A	289	HIS	0	-0.001	0.012	24.236	0.010	0.010	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.004	0.010	19.757	0.020	0.020	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.018	0.000	22.970	0.019	0.019	0.000	0.000	0.000	0.000
274	A	292	PHE	0	-0.031	-0.043	24.390	0.010	0.010	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.944	-0.964	25.701	0.065	0.065	0.000	0.000	0.000	0.000
276	A	294	ASN	0	-0.034	-0.024	21.846	0.021	0.021	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.039	-0.024	26.362	0.008	0.008	0.000	0.000	0.000	0.000
278	A	296	ALA	0	-0.031	0.000	29.767	0.004	0.004	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.037	-0.015	26.798	0.010	0.010	0.000	0.000	0.000	0.000
280	A	298	TRP	0	-0.050	-0.039	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	299	HIS	0	0.011	0.006	33.169	0.003	0.003	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.912	-0.966	34.675	0.106	0.106	0.000	0.000	0.000	0.000
283	A	301	ARG	1	0.759	0.847	24.967	-0.205	-0.205	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.706	-0.806	27.501	0.177	0.177	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.032	-0.019	22.586	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.054	-0.058	22.998	0.027	0.027	0.000	0.000	0.000	0.000
287	A	305	ASN	0	0.035	0.023	22.755	0.009	0.009	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.059	-0.016	19.874	0.020	0.020	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.032	-0.004	16.382	0.015	0.015	0.000	0.000	0.000	0.000
290	A	308	ASN	0	0.057	0.019	15.741	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.693	-0.805	17.034	0.104	0.104	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.866	0.931	13.529	-0.578	-0.578	0.000	0.000	0.000	0.000
293	A	311	VAL	0	0.002	0.021	12.045	0.003	0.003	0.000	0.000	0.000	0.000
294	A	312	TRP	0	0.010	-0.013	13.545	-0.113	-0.113	0.000	0.000	0.000	0.000
295	A	313	ILE	0	-0.006	0.020	16.391	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	314	PRO	0	0.032	0.004	12.388	-0.062	-0.062	0.000	0.000	0.000	0.000
297	A	315	GLU	-1	-0.910	-0.954	10.240	-0.269	-0.269	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.003	-0.008	13.241	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	317	LEU	0	-0.016	-0.002	16.548	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	318	LEU	0	-0.019	-0.001	10.442	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.020	0.013	14.272	-0.091	-0.091	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.020	-0.006	15.434	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	321	ASP	-1	-0.708	-0.797	16.155	-0.503	-0.503	0.000	0.000	0.000	0.000
304	A	322	GLU	-1	-0.818	-0.901	13.707	-1.033	-1.033	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.044	-0.023	16.206	0.004	0.004	0.000	0.000	0.000	0.000
306	A	324	LEU	0	0.006	0.020	19.460	0.017	0.017	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.006	-0.015	17.596	0.027	0.027	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.072	-0.043	17.364	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.021	0.003	19.881	0.019	0.019	0.000	0.000	0.000	0.000
310	A	328	LEU	0	0.008	0.005	23.335	0.025	0.025	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.939	0.972	17.180	0.725	0.725	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.020	0.023	22.707	0.011	0.011	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.013	-0.003	25.034	0.023	0.023	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.839	0.913	26.485	0.323	0.323	0.000	0.000	0.000	0.000
315	A	333	ASN	0	-0.079	-0.038	25.420	0.020	0.020	0.000	0.000	0.000	0.000
316	A	334	VAL	0	-0.040	0.006	28.338	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	335	TYR	0	-0.004	0.008	30.093	0.015	0.015	0.000	0.000	0.000	0.000
318	A	336	ILE	0	-0.056	-0.043	33.060	0.002	0.002	0.000	0.000	0.000	0.000
319	A	337	ASP	-1	-0.819	-0.903	36.151	-0.213	-0.213	0.000	0.000	0.000	0.000
320	A	338	GLU	-1	-0.901	-0.972	38.497	-0.170	-0.170	0.000	0.000	0.000	0.000
321	A	339	GLU	-1	-0.899	-0.932	41.831	-0.150	-0.150	0.000	0.000	0.000	0.000
322	A	340	ARG	1	0.901	0.946	37.679	0.226	0.226	0.000	0.000	0.000	0.000
323	A	341	ILE	0	-0.059	-0.023	38.528	0.007	0.007	0.000	0.000	0.000	0.000
324	A	342	THR	0	0.002	-0.007	42.112	0.010	0.010	0.000	0.000	0.000	0.000
325	A	343	GLU	-1	-0.912	-0.959	44.427	-0.165	-0.165	0.000	0.000	0.000	0.000
326	A	344	ASN	0	-0.118	-0.099	40.534	0.012	0.012	0.000	0.000	0.000	0.000
327	A	345	LEU	0	0.004	0.026	44.834	0.006	0.006	0.000	0.000	0.000	0.000
328	A	346	GLN	0	-0.006	-0.007	46.952	0.011	0.011	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.840	0.929	44.228	0.169	0.169	0.000	0.000	0.000	0.000
330	A	348	ALA	0	0.006	0.001	46.840	0.005	0.005	0.000	0.000	0.000	0.000
331	A	349	LEU	0	0.025	-0.003	48.964	0.006	0.006	0.000	0.000	0.000	0.000
332	A	350	PRO	0	-0.050	-0.025	51.794	0.005	0.005	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.052	-0.044	50.809	0.007	0.007	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.032	0.005	48.185	0.002	0.002	0.000	0.000	0.000	0.000
335	A	353	LEU	0	0.008	0.006	51.490	0.001	0.001	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.024	-0.020	54.606	0.004	0.004	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.829	-0.908	54.661	-0.080	-0.080	0.000	0.000	0.000	0.000
338	A	356	PHE	0	0.061	0.041	53.121	0.004	0.004	0.000	0.000	0.000	0.000
339	A	357	HIS	0	0.019	0.003	58.308	0.006	0.006	0.000	0.000	0.000	0.000
340	A	358	MET	0	-0.054	-0.022	57.919	0.004	0.004	0.000	0.000	0.000	0.000
341	A	359	ASN	0	-0.025	-0.035	57.541	0.006	0.006	0.000	0.000	0.000	0.000
342	A	360	ARG	1	0.908	0.966	61.658	0.070	0.070	0.000	0.000	0.000	0.000
343	A	361	MET	0	0.033	0.012	64.395	0.003	0.003	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.030	-0.003	62.207	0.002	0.002	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.884	0.943	62.796	0.067	0.067	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.982	-0.984	67.306	-0.058	-0.058	0.000	0.000	0.000	0.000
347	A	365	GLY	0	0.005	0.007	69.634	0.002	0.002	0.000	0.000	0.000	0.000
348	A	366	ALA	0	-0.056	-0.010	67.616	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.014	-0.025	67.960	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	368	ARG	1	1.014	0.990	57.284	0.067	0.067	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.016	0.004	63.433	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.901	-0.932	64.664	-0.052	-0.052	0.000	0.000	0.000	0.000
353	A	371	ALA	0	0.023	0.014	63.805	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	TYR	0	0.014	-0.004	56.215	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.916	0.963	61.252	0.053	0.053	0.000	0.000	0.000	0.000
356	A	374	LYS	1	0.936	0.961	63.192	0.056	0.056	0.000	0.000	0.000	0.000
357	A	375	ALA	0	0.038	0.023	60.333	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	376	LYS	1	0.784	0.883	57.217	0.074	0.074	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.807	-0.886	58.015	-0.080	-0.080	0.000	0.000	0.000	0.000
360	A	378	VAL	0	-0.072	-0.029	60.283	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.914	0.980	55.007	0.090	0.090	0.000	0.000	0.000	0.000
362	A	380	ALA	0	0.001	-0.017	58.398	0.002	0.002	0.000	0.000	0.000	0.000
363	A	381	LEU	0	0.037	0.031	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.029	-0.039	57.088	0.004	0.004	0.000	0.000	0.000	0.000
365	A	383	PHE	0	0.073	0.039	53.811	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.964	-0.966	56.555	-0.078	-0.078	0.000	0.000	0.000	0.000
367	A	385	TYR	0	0.049	-0.014	50.821	0.004	0.004	0.000	0.000	0.000	0.000
368	A	386	GLN	0	-0.041	-0.044	52.252	0.003	0.003	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.803	0.915	54.172	0.081	0.081	0.000	0.000	0.000	0.000
370	A	388	TRP	0	0.004	0.009	48.120	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	PRO	0	0.000	-0.004	51.162	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	390	VAL	0	0.034	0.009	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	GLU	-1	-0.891	-0.957	46.908	-0.112	-0.112	0.000	0.000	0.000	0.000
374	A	392	ARG	1	0.949	0.974	47.590	0.080	0.080	0.000	0.000	0.000	0.000
375	A	393	LEU	0	0.024	0.030	45.730	0.000	0.000	0.000	0.000	0.000	0.000
376	A	394	ILE	0	-0.007	-0.004	42.301	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	395	GLU	-1	-0.891	-0.927	43.165	-0.113	-0.113	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.921	-0.960	44.792	-0.091	-0.091	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.044	-0.012	40.494	0.000	0.000	0.000	0.000	0.000	0.000
380	A	398	LEU	0	-0.053	-0.040	38.575	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	399	SER	0	-0.078	-0.020	40.777	0.001	0.001	0.000	0.000	0.000	0.000
382	A	400	LEU	0	-0.015	0.010	39.370	0.005	0.005	0.000	0.000	0.000	0.000
383	A	401	LYS	1	0.927	0.969	35.046	0.113	0.113	0.000	0.000	0.000	0.000
384	A	402	LEU	0	0.078	0.034	31.903	0.005	0.005	0.000	0.000	0.000	0.000
385	A	403	CYS	0	-0.005	0.046	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:HIS)