FMO DATABASE

FMODB ID: 2N4NR

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6060441.789647
FMO2-HF: Nuclear repulsion	5908837.397945
FMO2-HF: Total energy	-151604.391701
FMO2-MP2: Total energy	-152048.948019

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.
-5.699	2.421	2.911	-4.411	-6.618	-0.024

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 : -0.027 / q_NPA : -0.018

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	0.006	0.005	3.874	-1.493	0.722	-0.019	-1.153	-1.043	-0.001
4	A	5	PRO	0	-0.033	-0.019	4.060	-1.070	-0.763	0.000	-0.050	-0.256	0.000
5	A	6	PHE	0	0.015	-0.010	6.372	0.338	0.338	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.769	-0.895	2.645	-5.702	-2.226	1.482	-2.386	-2.572	-0.025
7	A	8	TRP	0	-0.022	-0.023	2.398	-0.963	1.159	1.448	-0.822	-2.747	0.002
8	A	9	ARG	1	0.840	0.949	6.013	2.151	2.151	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.001	-0.014	8.212	0.033	0.033	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.089	0.051	10.236	0.071	0.071	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.059	-0.061	11.698	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.778	-0.896	10.698	0.288	0.288	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.920	-0.951	13.727	0.086	0.086	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.024	0.010	14.447	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.801	0.877	7.638	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.932	0.965	11.920	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.079	-0.024	13.783	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.019	-0.016	12.323	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.024	0.015	9.474	0.064	0.064	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.035	0.000	10.535	-0.214	-0.214	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.842	-0.914	12.333	0.774	0.774	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.009	0.023	14.087	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.002	0.005	13.083	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.016	0.007	15.744	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.052	-0.039	17.864	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.039	0.026	19.734	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.043	-0.051	17.949	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.002	0.001	22.278	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.819	-0.862	23.327	0.252	0.252	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.005	0.000	25.473	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.753	-0.884	26.604	0.260	0.260	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.875	0.934	24.691	-0.347	-0.347	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.024	0.021	30.153	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.022	-0.005	31.430	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.023	0.001	32.526	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.073	-0.018	33.779	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.044	0.026	36.102	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.002	-0.009	35.869	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.838	-0.893	38.933	0.151	0.151	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.861	-0.911	38.825	0.128	0.128	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.046	-0.017	40.886	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.028	-0.014	43.797	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.002	0.008	41.161	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.004	-0.006	38.908	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.824	-0.895	40.876	0.163	0.163	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.850	0.917	41.130	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.011	0.001	40.423	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.052	-0.031	37.115	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.029	-0.031	35.533	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.798	-0.901	34.429	0.205	0.205	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.783	0.894	34.359	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.024	0.003	30.581	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.055	-0.022	29.774	0.024	0.024	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.856	0.915	29.614	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.008	0.029	29.288	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.028	-0.018	24.264	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.014	-0.010	21.430	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.017	-0.031	17.434	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.027	-0.004	14.460	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.883	-0.910	13.824	1.176	1.176	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.809	-0.875	15.536	0.541	0.541	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.083	-0.035	16.729	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	72	HIS	0	0.037	0.014	19.238	0.003	0.003	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.776	-0.894	17.385	0.592	0.592	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.005	0.004	19.866	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.031	0.023	23.221	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.014	0.000	21.168	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.014	-0.002	21.151	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.007	-0.003	23.229	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.003	0.005	26.429	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.003	0.002	22.058	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.003	0.000	26.258	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.905	-0.931	27.883	0.238	0.238	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.019	-0.018	28.876	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.753	0.867	23.781	-0.492	-0.492	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.045	-0.054	30.190	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.004	0.008	33.055	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	87	CYS	0	-0.062	0.002	33.560	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.901	0.936	34.107	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.019	-0.031	35.503	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.037	0.015	29.068	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.050	-0.037	27.850	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.010	0.009	31.530	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.015	0.009	35.383	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.003	0.022	31.031	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.004	-0.003	29.640	0.002	0.002	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.052	0.010	24.585	0.000	0.000	0.000	0.000	0.000	0.000
88	A	97	ASN	0	0.021	-0.002	24.733	0.028	0.028	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.720	-0.837	26.602	0.170	0.170	0.000	0.000	0.000	0.000
90	A	99	ILE	0	0.001	0.010	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.030	0.008	20.762	0.004	0.004	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.738	-0.848	22.696	0.181	0.181	0.000	0.000	0.000	0.000
93	A	102	THR	0	0.000	-0.002	25.101	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.022	0.019	21.033	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	104	TRP	0	0.004	-0.004	16.015	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.006	-0.004	22.067	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.014	-0.009	23.432	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.031	-0.013	17.553	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.021	0.011	20.305	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.883	0.936	21.616	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.772	0.848	21.523	-0.257	-0.257	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.033	0.015	18.633	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.006	-0.010	20.325	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.034	-0.011	23.488	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.054	0.035	20.778	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.006	0.001	20.357	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.817	0.865	22.693	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.849	-0.892	24.784	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.785	0.863	18.348	0.064	0.064	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.028	-0.002	24.706	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.782	0.884	26.798	0.018	0.018	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.052	0.040	26.812	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	122	VAL	0	-0.039	-0.027	25.296	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.041	0.008	28.458	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.894	-0.953	31.788	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	125	GLN	0	-0.031	-0.009	30.088	0.009	0.009	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.003	-0.005	30.888	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.039	0.014	33.879	0.002	0.002	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.043	-0.014	35.739	0.004	0.004	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.016	0.005	32.695	0.000	0.000	0.000	0.000	0.000	0.000
121	A	130	ALA	0	-0.015	-0.011	37.222	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.820	0.867	39.408	0.072	0.072	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.811	0.917	39.668	0.131	0.131	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.020	-0.040	37.498	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.817	0.903	42.342	0.073	0.073	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.005	-0.022	44.763	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.023	0.012	42.220	0.001	0.001	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.794	-0.878	44.130	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	138	MET	0	0.014	0.008	38.631	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.009	0.009	42.733	0.006	0.006	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.032	0.031	42.563	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.799	0.842	38.708	0.160	0.160	0.000	0.000	0.000	0.000
133	A	142	THR	0	0.014	0.015	41.106	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	HIS	0	0.018	-0.005	40.305	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.007	0.004	38.801	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.038	-0.009	39.609	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	TRP	0	0.017	0.000	43.033	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	ALA	0	-0.021	-0.007	45.043	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.888	-0.960	46.675	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.025	-0.005	46.694	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	150	ILE	0	-0.012	0.001	41.119	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.002	-0.006	43.985	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.055	0.013	37.319	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.003	0.012	39.223	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.031	0.008	40.421	0.001	0.001	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.861	0.943	35.600	0.156	0.156	0.000	0.000	0.000	0.000
147	A	156	PHE	0	0.023	-0.002	33.361	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.038	0.017	36.145	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.087	-0.043	37.920	0.007	0.007	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.027	-0.018	31.431	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.047	-0.020	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.019	0.006	34.988	0.009	0.009	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.814	-0.885	32.898	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.033	0.014	28.321	0.003	0.003	0.000	0.000	0.000	0.000
155	A	164	TYR	0	0.051	0.025	31.656	0.011	0.011	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.019	-0.009	33.670	0.009	0.009	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.012	0.007	28.576	0.007	0.007	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.050	-0.032	29.902	0.010	0.010	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.879	0.944	31.117	0.042	0.042	0.000	0.000	0.000	0.000
160	A	169	GLN	0	0.025	0.020	29.732	0.017	0.017	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.025	0.000	24.735	0.009	0.009	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.003	0.001	28.799	0.013	0.013	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.017	-0.002	31.649	0.011	0.011	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.027	0.006	27.113	0.009	0.009	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.822	-0.892	27.880	0.053	0.053	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.905	-0.915	28.938	0.056	0.056	0.000	0.000	0.000	0.000
167	A	176	PHE	0	0.021	-0.007	31.600	0.010	0.010	0.000	0.000	0.000	0.000
168	A	177	ILE	0	-0.009	0.018	25.134	0.010	0.010	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.765	0.869	28.475	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.058	0.020	28.923	0.009	0.009	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.746	0.868	29.189	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	181	ILE	0	0.008	0.007	30.215	0.015	0.015	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.020	-0.019	32.943	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	183	GLY	0	0.062	0.049	33.699	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.031	-0.038	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.005	-0.009	33.419	0.004	0.004	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.011	0.012	35.173	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.017	-0.015	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	MET	0	-0.012	0.007	37.677	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.025	0.015	39.604	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.086	-0.047	36.926	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	191	TRP	0	-0.065	-0.041	34.117	0.001	0.001	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.027	0.025	41.299	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.894	-0.957	43.812	0.091	0.091	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.023	-0.004	42.959	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.019	0.006	39.950	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.011	-0.011	39.534	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.771	-0.850	40.671	0.099	0.099	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.011	0.012	36.117	0.004	0.004	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.866	0.928	35.512	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.757	0.858	36.018	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.854	0.893	37.198	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	202	VAL	0	0.004	0.007	31.707	0.005	0.005	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.010	-0.005	32.489	0.007	0.007	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.867	-0.924	33.195	0.102	0.102	0.000	0.000	0.000	0.000
196	A	205	ARG	1	0.855	0.904	33.883	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.031	-0.004	27.861	0.011	0.011	0.000	0.000	0.000	0.000
198	A	207	GLY	0	-0.037	0.001	29.690	0.002	0.002	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.062	-0.038	27.507	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.011	0.019	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	210	HIS	0	-0.004	-0.024	32.368	0.009	0.009	0.000	0.000	0.000	0.000
202	A	211	HIS	0	0.010	0.004	29.627	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.000	0.003	34.797	0.005	0.005	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.004	0.008	37.431	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.017	-0.007	32.606	0.000	0.000	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.057	0.041	32.541	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	GLN	0	-0.009	0.003	29.322	0.016	0.016	0.000	0.000	0.000	0.000
208	A	217	VAL	0	-0.032	-0.017	27.367	0.018	0.018	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.008	-0.001	27.724	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.042	0.035	28.917	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.802	0.857	23.100	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.830	-0.920	27.743	0.049	0.049	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.086	-0.049	28.624	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	223	PHE	0	0.019	0.000	22.321	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.057	0.040	24.922	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	225	VAL	0	-0.011	0.010	27.087	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.007	-0.003	21.611	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.039	0.010	22.601	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	228	SER	0	-0.024	-0.034	23.584	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.036	-0.017	26.054	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.005	-0.004	19.577	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.024	0.010	23.065	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	232	LEU	0	-0.029	-0.008	24.053	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	233	MET	0	-0.001	-0.008	24.646	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.007	0.008	21.735	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.000	0.002	23.524	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.019	-0.002	26.502	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.023	-0.007	24.213	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.752	-0.847	24.505	-0.323	-0.323	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.766	0.848	25.680	0.151	0.151	0.000	0.000	0.000	0.000
231	A	240	LEU	0	0.015	0.011	27.622	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	241	ALA	0	0.014	0.015	24.329	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	242	VAL	0	-0.028	-0.024	26.326	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.790	-0.859	28.417	-0.171	-0.171	0.000	0.000	0.000	0.000
235	A	244	ILE	0	0.020	0.006	27.936	0.005	0.005	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.799	0.890	24.551	0.358	0.358	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.837	-0.898	28.634	-0.272	-0.272	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.025	-0.020	32.055	0.011	0.011	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.039	-0.003	29.652	0.003	0.003	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.733	0.875	31.660	0.245	0.245	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.036	0.023	32.318	0.014	0.014	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.821	-0.919	35.151	-0.229	-0.229	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.108	-0.041	36.291	0.014	0.014	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.031	0.010	35.153	0.010	0.010	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.748	-0.831	36.234	-0.156	-0.156	0.000	0.000	0.000	0.000
246	A	255	VAL	0	-0.020	-0.029	31.788	0.008	0.008	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.001	0.007	30.287	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.740	-0.847	23.212	-0.412	-0.412	0.000	0.000	0.000	0.000
249	A	258	GLY	0	-0.060	-0.012	24.865	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	259	GLY	0	0.010	0.001	25.680	0.011	0.011	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.014	-0.005	26.803	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	270	ASN	0	0.026	0.015	22.550	0.038	0.038	0.000	0.000	0.000	0.000
253	A	271	PRO	0	0.034	0.040	23.442	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	272	THR	0	0.015	-0.021	18.592	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	273	ALA	0	-0.058	-0.027	18.731	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.025	-0.033	20.139	0.011	0.011	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.892	-0.935	20.636	-0.475	-0.475	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.820	0.909	14.039	0.693	0.693	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.002	0.005	17.731	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	278	VAL	0	-0.004	-0.008	20.127	0.021	0.021	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.062	-0.024	16.265	0.033	0.033	0.000	0.000	0.000	0.000
262	A	280	LEU	0	0.017	0.001	13.478	0.007	0.007	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.041	0.018	17.402	0.044	0.044	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.810	0.907	20.275	0.408	0.408	0.000	0.000	0.000	0.000
265	A	283	TYR	0	-0.042	-0.028	12.658	0.037	0.037	0.000	0.000	0.000	0.000
266	A	284	VAL	0	0.011	0.002	17.805	0.047	0.047	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.864	0.898	19.357	0.290	0.290	0.000	0.000	0.000	0.000
268	A	286	ALA	0	-0.030	0.012	19.902	0.031	0.031	0.000	0.000	0.000	0.000
269	A	287	LEU	0	-0.010	-0.006	15.609	0.037	0.037	0.000	0.000	0.000	0.000
270	A	288	THR	0	-0.049	-0.043	20.152	0.039	0.039	0.000	0.000	0.000	0.000
271	A	289	HIS	0	-0.066	-0.034	23.675	0.016	0.016	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.056	0.027	19.905	0.016	0.016	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.015	0.004	22.683	0.024	0.024	0.000	0.000	0.000	0.000
274	A	292	PHE	0	-0.015	-0.021	24.001	0.016	0.016	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.894	-0.931	25.403	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	294	ASN	0	-0.046	-0.027	21.664	0.008	0.008	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.032	-0.023	26.034	0.014	0.014	0.000	0.000	0.000	0.000
278	A	296	ALA	0	-0.051	-0.011	29.597	0.005	0.005	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.036	-0.011	26.403	0.006	0.006	0.000	0.000	0.000	0.000
280	A	298	TRP	0	-0.054	-0.035	30.349	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	299	HIS	0	0.008	0.002	32.956	0.007	0.007	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.896	-0.957	34.261	0.104	0.104	0.000	0.000	0.000	0.000
283	A	301	ARG	1	0.747	0.846	24.914	-0.196	-0.196	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.727	-0.837	27.159	0.137	0.137	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.005	-0.003	22.473	0.003	0.003	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.038	-0.043	22.643	0.021	0.021	0.000	0.000	0.000	0.000
287	A	305	ASN	0	0.007	-0.006	21.729	0.008	0.008	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.032	-0.002	19.606	0.018	0.018	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.006	-0.013	16.692	0.035	0.035	0.000	0.000	0.000	0.000
290	A	308	ASN	0	0.039	0.006	15.584	0.008	0.008	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.709	-0.806	16.443	0.137	0.137	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.841	0.905	13.433	-0.535	-0.535	0.000	0.000	0.000	0.000
293	A	311	VAL	0	-0.008	0.016	11.313	0.058	0.058	0.000	0.000	0.000	0.000
294	A	312	TRP	0	0.023	-0.004	13.086	-0.068	-0.068	0.000	0.000	0.000	0.000
295	A	313	ILE	0	-0.001	0.018	15.959	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	314	PRO	0	0.016	0.002	11.933	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	315	GLU	-1	-0.796	-0.864	9.293	-0.620	-0.620	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.008	0.005	12.693	-0.074	-0.074	0.000	0.000	0.000	0.000
299	A	317	LEU	0	-0.009	-0.001	16.031	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	318	LEU	0	-0.029	-0.009	9.851	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.010	0.002	13.778	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.007	-0.003	15.148	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	321	ASP	-1	-0.725	-0.809	15.613	-0.127	-0.127	0.000	0.000	0.000	0.000
304	A	322	GLU	-1	-0.777	-0.855	14.229	-0.576	-0.576	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.042	-0.011	16.331	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	324	LEU	0	0.013	0.009	19.549	0.005	0.005	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.031	-0.026	17.723	0.018	0.018	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.056	-0.055	17.858	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.026	0.022	20.619	0.007	0.007	0.000	0.000	0.000	0.000
310	A	328	LEU	0	-0.024	-0.006	23.648	0.012	0.012	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.878	0.927	16.975	0.452	0.452	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.014	0.023	23.078	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.012	-0.006	25.556	0.014	0.014	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.844	0.910	27.595	0.164	0.164	0.000	0.000	0.000	0.000
315	A	333	ASN	0	-0.078	-0.044	25.803	0.013	0.013	0.000	0.000	0.000	0.000
316	A	334	VAL	0	-0.052	-0.008	28.674	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	335	TYR	0	-0.036	-0.020	30.424	0.018	0.018	0.000	0.000	0.000	0.000
318	A	336	ILE	0	-0.026	-0.016	33.318	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	337	ASP	-1	-0.767	-0.858	36.418	-0.164	-0.164	0.000	0.000	0.000	0.000
320	A	338	GLU	-1	-0.798	-0.904	38.840	-0.126	-0.126	0.000	0.000	0.000	0.000
321	A	339	GLU	-1	-0.898	-0.921	42.065	-0.116	-0.116	0.000	0.000	0.000	0.000
322	A	340	ARG	1	0.877	0.926	38.017	0.195	0.195	0.000	0.000	0.000	0.000
323	A	341	ILE	0	-0.051	-0.020	38.794	0.002	0.002	0.000	0.000	0.000	0.000
324	A	342	THR	0	0.004	0.001	42.491	0.007	0.007	0.000	0.000	0.000	0.000
325	A	343	GLU	-1	-0.839	-0.908	45.080	-0.138	-0.138	0.000	0.000	0.000	0.000
326	A	344	ASN	0	-0.072	-0.048	40.791	0.006	0.006	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.026	0.000	45.020	0.003	0.003	0.000	0.000	0.000	0.000
328	A	346	GLN	0	-0.013	-0.016	47.226	0.007	0.007	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.754	0.848	44.742	0.143	0.143	0.000	0.000	0.000	0.000
330	A	348	ALA	0	0.012	0.018	47.078	0.002	0.002	0.000	0.000	0.000	0.000
331	A	349	LEU	0	0.033	0.002	49.230	0.004	0.004	0.000	0.000	0.000	0.000
332	A	350	PRO	0	-0.059	-0.027	52.149	0.004	0.004	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.027	-0.022	51.217	0.004	0.004	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.051	-0.014	48.146	0.003	0.003	0.000	0.000	0.000	0.000
335	A	353	LEU	0	0.044	0.022	51.392	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.024	-0.011	54.675	0.004	0.004	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.685	-0.830	54.186	-0.064	-0.064	0.000	0.000	0.000	0.000
338	A	356	PHE	0	-0.006	0.007	53.473	0.004	0.004	0.000	0.000	0.000	0.000
339	A	357	HIS	0	0.016	-0.001	58.594	0.006	0.006	0.000	0.000	0.000	0.000
340	A	358	MET	0	-0.042	-0.009	57.390	0.004	0.004	0.000	0.000	0.000	0.000
341	A	359	ASN	0	-0.002	-0.037	57.680	0.005	0.005	0.000	0.000	0.000	0.000
342	A	360	ARG	1	0.809	0.918	61.754	0.056	0.056	0.000	0.000	0.000	0.000
343	A	361	MET	0	0.024	0.011	64.262	0.002	0.002	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.026	-0.011	62.213	0.002	0.002	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.842	0.917	62.061	0.055	0.055	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.858	-0.913	67.732	-0.050	-0.050	0.000	0.000	0.000	0.000
347	A	365	GLY	0	0.019	0.019	69.687	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	ALA	0	-0.061	-0.013	67.838	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.014	-0.024	67.808	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	368	ARG	1	0.880	0.903	57.063	0.062	0.062	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.013	0.009	62.911	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.820	-0.879	64.362	-0.049	-0.049	0.000	0.000	0.000	0.000
353	A	371	ALA	0	0.003	0.010	63.627	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	TYR	0	0.057	0.011	55.735	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.905	0.956	60.941	0.053	0.053	0.000	0.000	0.000	0.000
356	A	374	LYS	1	0.857	0.910	63.164	0.050	0.050	0.000	0.000	0.000	0.000
357	A	375	ALA	0	0.019	0.017	60.515	0.000	0.000	0.000	0.000	0.000	0.000
358	A	376	LYS	1	0.797	0.887	56.804	0.074	0.074	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.747	-0.865	58.015	-0.078	-0.078	0.000	0.000	0.000	0.000
360	A	378	VAL	0	-0.032	0.003	60.307	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.809	0.910	55.523	0.080	0.080	0.000	0.000	0.000	0.000
362	A	380	ALA	0	0.018	0.010	58.880	0.001	0.001	0.000	0.000	0.000	0.000
363	A	381	LEU	0	0.031	0.032	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.002	-0.014	57.208	0.004	0.004	0.000	0.000	0.000	0.000
365	A	383	PHE	0	0.097	0.043	53.816	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.922	-0.954	56.765	-0.060	-0.060	0.000	0.000	0.000	0.000
367	A	385	TYR	0	0.001	-0.019	51.206	0.003	0.003	0.000	0.000	0.000	0.000
368	A	386	GLN	0	-0.031	-0.032	52.860	0.003	0.003	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.783	0.881	54.683	0.062	0.062	0.000	0.000	0.000	0.000
370	A	388	TRP	0	-0.008	0.009	48.402	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	PRO	0	0.017	0.004	50.754	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	VAL	0	0.024	0.010	46.971	0.001	0.001	0.000	0.000	0.000	0.000
373	A	391	GLU	-1	-0.736	-0.847	46.882	-0.074	-0.074	0.000	0.000	0.000	0.000
374	A	392	ARG	1	0.832	0.893	47.504	0.050	0.050	0.000	0.000	0.000	0.000
375	A	393	LEU	0	-0.011	-0.001	45.790	0.001	0.001	0.000	0.000	0.000	0.000
376	A	394	ILE	0	-0.005	0.011	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	395	GLU	-1	-0.825	-0.878	43.113	-0.061	-0.061	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.815	-0.889	44.524	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.013	0.011	40.574	0.003	0.003	0.000	0.000	0.000	0.000
380	A	398	LEU	0	-0.037	-0.035	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	399	SER	0	-0.082	-0.034	40.486	0.004	0.004	0.000	0.000	0.000	0.000
382	A	400	LEU	0	-0.033	0.005	38.914	0.006	0.006	0.000	0.000	0.000	0.000
383	A	401	LYS	1	0.913	0.955	34.432	0.022	0.022	0.000	0.000	0.000	0.000
384	A	402	LEU	0	0.057	0.051	32.158	0.004	0.004	0.000	0.000	0.000	0.000
385	A	403	CYS	0	-0.067	-0.007	28.033	0.014	0.014	0.000	0.000	0.000	0.000

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