FMO DATABASE

FMODB ID: 76Y6K

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6052956.801548
FMO2-HF: Nuclear repulsion	5901353.780154
FMO2-HF: Total energy	-151603.021394
FMO2-MP2: Total energy	-152047.80153

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.
-3.331	3.244	1.098	-2.896	-4.775	-0.011

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 : 0.003 / 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	0.021	0.022	3.777	-2.774	-0.424	-0.029	-1.109	-1.212	0.001
4	A	5	PRO	0	-0.002	-0.001	4.088	-1.178	-0.847	0.000	-0.050	-0.280	0.000
5	A	6	PHE	0	0.009	-0.007	6.096	0.218	0.218	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.877	-0.933	3.107	-2.833	-0.618	0.184	-1.134	-1.264	-0.010
7	A	8	TRP	0	-0.015	-0.032	2.354	-0.856	0.823	0.943	-0.603	-2.019	-0.002
8	A	9	ARG	1	0.841	0.958	6.458	2.810	2.810	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.009	-0.017	8.076	0.149	0.149	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.066	0.044	10.591	0.068	0.068	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.070	-0.066	12.450	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.767	-0.893	11.054	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.934	-0.955	14.134	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.016	0.003	14.978	0.053	0.053	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.817	0.892	7.982	0.636	0.636	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.930	0.964	12.396	0.023	0.023	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.067	-0.029	14.119	0.053	0.053	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.015	-0.015	12.838	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.046	0.046	9.741	0.069	0.069	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.063	0.008	10.657	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.908	-0.967	12.517	0.477	0.477	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.000	0.013	14.206	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.010	0.014	13.743	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.007	0.003	15.995	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.019	-0.026	17.919	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.027	0.028	19.953	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.007	-0.030	18.327	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.007	0.000	22.306	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.805	-0.859	23.786	0.153	0.153	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.032	-0.009	25.856	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.778	-0.893	26.912	0.233	0.233	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.894	0.948	25.104	-0.259	-0.259	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.005	0.017	30.434	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.015	-0.008	31.941	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.025	0.012	33.018	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.073	-0.020	33.996	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.055	0.036	36.449	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.019	-0.005	36.435	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.853	-0.899	39.191	0.121	0.121	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.887	-0.930	39.577	0.091	0.091	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.069	-0.032	41.289	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.017	-0.008	44.250	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.029	-0.004	41.302	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.002	-0.005	39.158	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.867	-0.918	41.191	0.139	0.139	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.898	0.943	41.184	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.008	-0.001	40.733	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.056	-0.033	37.218	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.007	-0.025	35.764	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.835	-0.917	34.756	0.147	0.147	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.833	0.937	34.605	-0.158	-0.158	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.004	-0.014	30.978	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.032	-0.029	30.198	0.020	0.020	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.845	0.915	30.161	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.007	0.013	29.161	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.012	0.000	24.244	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.005	-0.011	21.901	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.007	-0.025	18.053	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.043	0.016	14.530	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.893	-0.894	14.587	0.953	0.953	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.856	-0.903	16.030	0.464	0.464	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.090	-0.060	16.959	0.000	0.000	0.000	0.000	0.000	0.000
63	A	72	HIS	0	-0.026	-0.011	19.628	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.737	-0.889	17.394	0.598	0.598	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.010	0.006	20.146	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.039	0.025	23.348	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.007	0.001	21.487	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.010	0.003	21.614	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.010	-0.005	23.681	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.012	-0.006	26.650	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.003	0.008	22.364	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.007	0.001	26.642	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.905	-0.933	28.170	0.216	0.216	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.043	-0.028	28.750	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.774	0.877	24.248	-0.410	-0.410	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.049	-0.037	30.389	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.024	0.014	32.805	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	87	CYS	0	-0.103	-0.013	34.196	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.928	0.939	34.649	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.022	-0.030	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.048	0.016	29.634	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.039	-0.026	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.006	0.001	31.912	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.018	0.009	35.644	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	94	ALA	0	-0.013	0.015	31.260	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.007	0.011	30.085	0.009	0.009	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.059	0.008	25.081	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	97	ASN	0	0.019	-0.002	24.796	0.026	0.026	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.706	-0.814	26.942	0.151	0.151	0.000	0.000	0.000	0.000
90	A	99	ILE	0	0.021	0.013	24.147	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.010	0.003	21.104	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.755	-0.871	23.242	0.165	0.165	0.000	0.000	0.000	0.000
93	A	102	THR	0	0.006	0.005	25.436	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.015	0.010	21.800	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	104	TRP	0	0.010	0.005	16.303	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.000	0.003	22.408	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.017	-0.009	23.913	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.030	-0.011	17.889	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.027	0.005	20.709	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.874	0.935	21.955	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.784	0.854	21.841	-0.153	-0.153	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.029	0.013	19.080	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.028	-0.010	20.759	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.040	-0.019	23.871	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.043	0.028	21.362	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.004	0.001	20.779	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.814	0.864	23.128	0.028	0.028	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.897	-0.917	25.459	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.806	0.875	18.796	0.245	0.245	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.014	-0.007	25.025	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.810	0.900	27.189	0.100	0.100	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.033	0.028	27.172	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	122	VAL	0	-0.014	-0.012	25.949	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.028	-0.002	29.040	0.002	0.002	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.898	-0.948	32.368	-0.131	-0.131	0.000	0.000	0.000	0.000
116	A	125	GLN	0	-0.045	-0.022	30.022	0.004	0.004	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.022	0.001	31.133	0.001	0.001	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.016	0.002	34.103	0.007	0.007	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.031	-0.013	35.906	0.007	0.007	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.013	0.011	32.865	0.000	0.000	0.000	0.000	0.000	0.000
121	A	130	ALA	0	-0.010	-0.003	37.350	0.004	0.004	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.806	0.853	39.591	0.110	0.110	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.898	0.962	38.806	0.176	0.176	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.011	-0.023	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.832	0.920	42.186	0.099	0.099	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.014	0.009	44.511	0.001	0.001	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.002	0.014	41.830	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.810	-0.880	44.145	-0.111	-0.111	0.000	0.000	0.000	0.000
129	A	138	MET	0	0.036	0.027	38.495	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	139	VAL	0	-0.002	0.005	42.732	0.006	0.006	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.023	0.027	42.550	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.807	0.842	38.820	0.178	0.178	0.000	0.000	0.000	0.000
133	A	142	THR	0	0.031	0.029	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	HIS	0	-0.005	-0.020	40.365	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.006	0.004	38.911	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.037	-0.016	39.621	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	TRP	0	-0.008	0.000	43.168	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.020	0.015	45.218	0.006	0.006	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.903	-0.977	46.888	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.007	0.006	46.743	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	150	ILE	0	-0.022	-0.009	40.940	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	THR	0	0.003	-0.005	44.089	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.070	0.004	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.009	0.006	39.191	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.027	0.003	40.495	0.001	0.001	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.860	0.940	35.728	0.181	0.181	0.000	0.000	0.000	0.000
147	A	156	PHE	0	0.012	-0.009	33.155	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.026	0.014	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.074	-0.043	38.169	0.009	0.009	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.020	-0.015	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.071	-0.029	33.751	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.029	0.011	35.213	0.007	0.007	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.802	-0.871	33.182	-0.162	-0.162	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.022	0.004	28.680	0.003	0.003	0.000	0.000	0.000	0.000
155	A	164	TYR	0	0.046	0.022	31.930	0.010	0.010	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.015	-0.008	34.157	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.019	0.011	28.963	0.009	0.009	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.058	-0.041	30.229	0.006	0.006	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.886	0.953	31.346	0.068	0.068	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.016	-0.002	30.059	0.017	0.017	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.040	0.003	25.168	0.010	0.010	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.009	-0.005	29.270	0.011	0.011	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.009	0.001	31.980	0.011	0.011	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.019	0.009	27.586	0.011	0.011	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.816	-0.895	28.186	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.893	-0.917	29.368	0.025	0.025	0.000	0.000	0.000	0.000
167	A	176	PHE	0	-0.019	-0.016	31.644	0.012	0.012	0.000	0.000	0.000	0.000
168	A	177	ILE	0	0.019	0.033	25.372	0.012	0.012	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.747	0.862	28.656	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.058	0.030	29.464	0.010	0.010	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.772	0.885	29.538	-0.165	-0.165	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.018	-0.012	30.849	0.013	0.013	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.029	-0.011	33.519	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	183	GLY	0	0.040	0.034	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.028	-0.032	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.036	-0.006	33.630	0.006	0.006	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.004	0.011	35.726	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.022	-0.009	36.581	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	188	MET	0	-0.026	-0.001	38.071	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.025	0.015	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.103	-0.062	37.189	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	191	TRP	0	-0.040	-0.031	34.408	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLY	0	-0.024	0.003	41.535	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.868	-0.935	44.473	0.076	0.076	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.057	-0.028	43.593	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.066	0.030	40.698	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.021	-0.004	40.220	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.768	-0.858	41.468	0.072	0.072	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.012	0.018	36.912	0.002	0.002	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.872	0.941	36.073	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.760	0.862	36.742	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.845	0.893	38.137	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.002	-0.002	32.344	0.002	0.002	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.023	-0.014	33.248	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.860	-0.919	33.860	0.062	0.062	0.000	0.000	0.000	0.000
196	A	205	ARG	1	0.865	0.914	33.960	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.030	-0.006	28.375	0.004	0.004	0.000	0.000	0.000	0.000
198	A	207	GLY	0	-0.023	0.002	30.357	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.087	-0.049	27.917	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.019	0.024	31.714	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	HIS	0	0.013	-0.018	33.050	0.007	0.007	0.000	0.000	0.000	0.000
202	A	211	HIS	0	0.021	0.011	30.137	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.027	-0.015	35.189	0.005	0.005	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.020	0.011	37.645	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.042	-0.024	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.058	0.059	33.020	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	GLN	0	0.017	0.015	29.510	0.015	0.015	0.000	0.000	0.000	0.000
208	A	217	VAL	0	-0.037	-0.020	27.391	0.015	0.015	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.012	0.001	28.250	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.047	0.034	29.291	0.007	0.007	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.825	0.868	23.365	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.841	-0.925	28.273	0.049	0.049	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.114	-0.063	29.064	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	223	PHE	0	0.020	-0.003	22.903	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.050	0.034	25.294	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.000	0.025	27.421	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.005	-0.014	21.935	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.050	0.029	23.099	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	228	SER	0	-0.016	-0.033	24.080	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.018	-0.010	26.582	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.025	-0.008	20.384	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.014	0.007	23.448	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	232	LEU	0	-0.009	-0.003	24.322	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	233	MET	0	-0.003	-0.006	24.939	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	234	ALA	0	-0.012	-0.004	22.010	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.016	0.007	23.817	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.007	0.006	26.785	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.013	-0.010	24.439	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.807	-0.866	24.641	-0.308	-0.308	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.783	0.856	25.710	0.174	0.174	0.000	0.000	0.000	0.000
231	A	240	LEU	0	0.000	-0.001	28.033	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	241	ALA	0	0.015	0.012	24.396	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	242	VAL	0	-0.021	-0.023	26.438	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.796	-0.851	28.360	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	244	ILE	0	0.022	0.011	27.965	0.004	0.004	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.837	0.911	24.339	0.390	0.390	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.838	-0.892	28.482	-0.266	-0.266	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.047	-0.029	32.031	0.010	0.010	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.052	0.005	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.766	0.881	31.702	0.253	0.253	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.038	0.029	32.461	0.013	0.013	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.857	-0.940	35.244	-0.230	-0.230	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.114	-0.049	35.955	0.014	0.014	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.014	-0.003	35.163	0.009	0.009	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.739	-0.817	36.244	-0.176	-0.176	0.000	0.000	0.000	0.000
246	A	255	VAL	0	-0.004	-0.018	32.039	0.006	0.006	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.025	-0.006	30.400	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.712	-0.829	23.267	-0.483	-0.483	0.000	0.000	0.000	0.000
249	A	258	GLY	0	-0.167	-0.049	24.811	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	GLY	0	0.089	0.020	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	269	ALA	0	-0.007	-0.012	26.872	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	270	ASN	0	0.033	0.025	22.622	0.044	0.044	0.000	0.000	0.000	0.000
253	A	271	PRO	0	0.026	0.027	23.918	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	272	THR	0	0.026	-0.021	18.816	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	273	ALA	0	-0.050	-0.021	19.096	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.032	-0.027	20.180	0.009	0.009	0.000	0.000	0.000	0.000
257	A	275	GLU	-1	-0.905	-0.938	20.504	-0.496	-0.496	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.796	0.890	14.048	0.862	0.862	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.026	0.011	17.838	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.008	0.004	20.115	0.032	0.032	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.073	-0.028	16.606	0.042	0.042	0.000	0.000	0.000	0.000
262	A	280	LEU	0	0.010	-0.001	13.439	0.013	0.013	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.028	0.021	17.493	0.049	0.049	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.902	0.950	20.295	0.417	0.417	0.000	0.000	0.000	0.000
265	A	283	TYR	0	-0.041	-0.022	12.983	0.035	0.035	0.000	0.000	0.000	0.000
266	A	284	VAL	0	0.023	0.008	18.049	0.050	0.050	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.847	0.871	19.723	0.284	0.284	0.000	0.000	0.000	0.000
268	A	286	ALA	0	-0.019	0.006	20.182	0.032	0.032	0.000	0.000	0.000	0.000
269	A	287	LEU	0	-0.002	0.002	16.179	0.039	0.039	0.000	0.000	0.000	0.000
270	A	288	THR	0	-0.047	-0.035	20.651	0.037	0.037	0.000	0.000	0.000	0.000
271	A	289	HIS	0	-0.043	-0.024	24.157	0.010	0.010	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.016	0.017	19.743	0.018	0.018	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.020	0.000	22.985	0.020	0.020	0.000	0.000	0.000	0.000
274	A	292	PHE	0	-0.017	-0.037	24.410	0.012	0.012	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.903	-0.931	25.733	0.040	0.040	0.000	0.000	0.000	0.000
276	A	294	ASN	0	-0.059	-0.022	21.911	0.014	0.014	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.038	-0.028	26.373	0.010	0.010	0.000	0.000	0.000	0.000
278	A	296	ALA	0	-0.027	0.002	29.781	0.005	0.005	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.028	-0.013	26.728	0.009	0.009	0.000	0.000	0.000	0.000
280	A	298	TRP	0	-0.068	-0.046	30.652	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	299	HIS	0	0.016	0.006	33.169	0.005	0.005	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.909	-0.960	34.679	0.111	0.111	0.000	0.000	0.000	0.000
283	A	301	ARG	1	0.754	0.843	25.137	-0.210	-0.210	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.711	-0.808	27.508	0.173	0.173	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.018	-0.015	22.710	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.043	-0.054	22.994	0.025	0.025	0.000	0.000	0.000	0.000
287	A	305	ASN	0	0.001	-0.003	22.756	0.007	0.007	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.046	-0.011	19.908	0.022	0.022	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.024	-0.005	16.399	0.018	0.018	0.000	0.000	0.000	0.000
290	A	308	ASN	0	0.049	0.004	15.746	0.004	0.004	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.689	-0.791	17.048	0.125	0.125	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.829	0.897	13.616	-0.578	-0.578	0.000	0.000	0.000	0.000
293	A	311	VAL	0	0.006	0.019	11.757	0.019	0.019	0.000	0.000	0.000	0.000
294	A	312	TRP	0	0.027	-0.003	13.562	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	313	ILE	0	-0.016	0.016	16.416	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	314	PRO	0	0.023	0.003	12.388	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	315	GLU	-1	-0.818	-0.897	9.721	-0.434	-0.434	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.009	-0.011	13.167	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	317	LEU	0	-0.013	-0.002	16.477	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	318	LEU	0	-0.024	-0.004	10.308	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.016	0.013	14.223	-0.085	-0.085	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.009	-0.011	15.387	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	321	ASP	-1	-0.719	-0.806	16.133	-0.333	-0.333	0.000	0.000	0.000	0.000
304	A	322	GLU	-1	-0.802	-0.877	14.181	-0.843	-0.843	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.035	-0.018	16.501	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.003	0.014	19.722	0.011	0.011	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.012	-0.019	18.184	0.022	0.022	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.058	-0.048	17.358	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.018	0.007	20.206	0.012	0.012	0.000	0.000	0.000	0.000
310	A	328	LEU	0	-0.006	0.003	23.681	0.021	0.021	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.933	0.958	17.217	0.625	0.625	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.009	0.016	22.915	0.007	0.007	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.012	-0.003	25.347	0.020	0.020	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.831	0.897	27.282	0.255	0.255	0.000	0.000	0.000	0.000
315	A	333	ASN	0	-0.076	-0.039	25.822	0.015	0.015	0.000	0.000	0.000	0.000
316	A	334	VAL	0	-0.042	0.005	28.686	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	335	TYR	0	-0.028	-0.009	30.395	0.015	0.015	0.000	0.000	0.000	0.000
318	A	336	ILE	0	-0.052	-0.038	33.349	0.000	0.000	0.000	0.000	0.000	0.000
319	A	337	ASP	-1	-0.788	-0.878	36.432	-0.195	-0.195	0.000	0.000	0.000	0.000
320	A	338	GLU	-1	-0.848	-0.937	38.751	-0.158	-0.158	0.000	0.000	0.000	0.000
321	A	339	GLU	-1	-0.891	-0.924	42.096	-0.138	-0.138	0.000	0.000	0.000	0.000
322	A	340	ARG	1	0.873	0.929	37.783	0.216	0.216	0.000	0.000	0.000	0.000
323	A	341	ILE	0	-0.056	-0.021	38.737	0.006	0.006	0.000	0.000	0.000	0.000
324	A	342	THR	0	-0.021	-0.026	42.326	0.009	0.009	0.000	0.000	0.000	0.000
325	A	343	GLU	-1	-0.837	-0.902	44.897	-0.153	-0.153	0.000	0.000	0.000	0.000
326	A	344	ASN	0	-0.083	-0.068	40.712	0.010	0.010	0.000	0.000	0.000	0.000
327	A	345	LEU	0	0.006	0.020	44.994	0.005	0.005	0.000	0.000	0.000	0.000
328	A	346	GLN	0	-0.017	-0.008	47.127	0.010	0.010	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.761	0.864	44.716	0.158	0.158	0.000	0.000	0.000	0.000
330	A	348	ALA	0	0.005	-0.001	46.947	0.004	0.004	0.000	0.000	0.000	0.000
331	A	349	LEU	0	0.021	-0.001	49.093	0.005	0.005	0.000	0.000	0.000	0.000
332	A	350	PRO	0	-0.047	-0.026	51.944	0.004	0.004	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.042	-0.037	50.977	0.006	0.006	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.033	0.009	48.287	0.002	0.002	0.000	0.000	0.000	0.000
335	A	353	LEU	0	0.014	0.009	51.609	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.018	-0.016	54.742	0.004	0.004	0.000	0.000	0.000	0.000
337	A	355	GLU	-1	-0.739	-0.863	54.337	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	356	PHE	0	0.024	0.030	53.291	0.004	0.004	0.000	0.000	0.000	0.000
339	A	357	HIS	0	0.014	-0.001	58.457	0.006	0.006	0.000	0.000	0.000	0.000
340	A	358	MET	0	-0.054	-0.022	57.580	0.004	0.004	0.000	0.000	0.000	0.000
341	A	359	ASN	0	0.003	-0.031	57.673	0.006	0.006	0.000	0.000	0.000	0.000
342	A	360	ARG	1	0.835	0.926	61.792	0.064	0.064	0.000	0.000	0.000	0.000
343	A	361	MET	0	0.032	0.012	64.492	0.003	0.003	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.039	-0.009	62.288	0.002	0.002	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.894	0.949	62.063	0.062	0.062	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.900	-0.940	67.453	-0.054	-0.054	0.000	0.000	0.000	0.000
347	A	365	GLY	0	0.014	0.014	69.762	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	ALA	0	-0.058	-0.012	67.779	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.022	-0.012	68.057	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	368	ARG	1	0.890	0.923	57.183	0.065	0.065	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.025	0.008	63.498	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.838	-0.898	64.710	-0.051	-0.051	0.000	0.000	0.000	0.000
353	A	371	ALA	0	0.014	0.004	63.927	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	372	TYR	0	0.025	0.004	56.101	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.911	0.956	61.308	0.052	0.052	0.000	0.000	0.000	0.000
356	A	374	LYS	1	0.872	0.927	63.237	0.052	0.052	0.000	0.000	0.000	0.000
357	A	375	ALA	0	0.027	0.020	60.458	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	376	LYS	1	0.804	0.890	57.188	0.073	0.073	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.773	-0.873	58.072	-0.079	-0.079	0.000	0.000	0.000	0.000
360	A	378	VAL	0	-0.055	-0.019	60.339	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.843	0.941	55.609	0.085	0.085	0.000	0.000	0.000	0.000
362	A	380	ALA	0	0.013	-0.005	58.520	0.002	0.002	0.000	0.000	0.000	0.000
363	A	381	LEU	0	0.026	0.033	55.327	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.022	-0.029	57.264	0.004	0.004	0.000	0.000	0.000	0.000
365	A	383	PHE	0	0.074	0.031	53.826	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.936	-0.953	56.780	-0.071	-0.071	0.000	0.000	0.000	0.000
367	A	385	TYR	0	0.018	-0.011	51.028	0.004	0.004	0.000	0.000	0.000	0.000
368	A	386	GLN	0	-0.026	-0.031	52.587	0.003	0.003	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.823	0.908	54.412	0.073	0.073	0.000	0.000	0.000	0.000
370	A	388	TRP	0	-0.015	0.007	48.375	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	PRO	0	0.002	-0.002	51.221	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	VAL	0	0.026	0.001	46.933	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	GLU	-1	-0.797	-0.892	47.186	-0.097	-0.097	0.000	0.000	0.000	0.000
374	A	392	ARG	1	0.866	0.915	47.896	0.069	0.069	0.000	0.000	0.000	0.000
375	A	393	LEU	0	0.017	0.028	46.040	0.000	0.000	0.000	0.000	0.000	0.000
376	A	394	ILE	0	-0.001	-0.001	42.542	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	395	GLU	-1	-0.827	-0.874	43.474	-0.094	-0.094	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.846	-0.915	44.967	-0.073	-0.073	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.025	0.002	40.770	0.001	0.001	0.000	0.000	0.000	0.000
380	A	398	LEU	0	-0.039	-0.029	38.821	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	399	SER	0	-0.070	-0.017	40.855	0.002	0.002	0.000	0.000	0.000	0.000
382	A	400	LEU	0	-0.032	0.000	39.391	0.006	0.006	0.000	0.000	0.000	0.000
383	A	401	LYS	1	0.928	0.970	34.962	0.075	0.075	0.000	0.000	0.000	0.000
384	A	402	LEU	0	0.046	0.029	32.573	0.004	0.004	0.000	0.000	0.000	0.000
385	A	403	CYS	0	-0.016	0.030	28.573	0.009	0.009	0.000	0.000	0.000	0.000

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