FMO DATABASE

FMODB ID: 6GY7Z

Calculation Name: 2AS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AS0

Chain ID: A

ChEMBL ID:

UniProt ID: O59578

Base Structure: X-ray

Registration Date: 2023-09-27

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6865321.894748
FMO2-HF: Nuclear repulsion	6708435.87995
FMO2-HF: Total energy	-156886.014798
FMO2-MP2: Total energy	-157341.464364

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.443	-5.398	11.123	-4.873	-12.297	-0.028

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.830	0.904	2.829	-0.166	2.133	0.433	-1.247	-1.486	-0.004
4	A	4	VAL	0	0.008	0.000	5.303	0.361	0.423	-0.001	-0.006	-0.055	0.000
5	A	5	VAL	0	-0.018	0.002	8.445	0.041	0.041	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.014	-0.001	11.463	0.095	0.095	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.828	-0.924	14.255	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.027	-0.002	17.883	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.042	-0.019	20.449	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.042	0.015	16.240	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.031	0.013	16.416	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.939	0.982	17.327	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.008	0.010	19.552	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.007	0.000	13.568	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.024	-0.009	17.528	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.932	0.956	19.184	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.040	0.027	20.004	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.011	18.608	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.009	-0.004	13.515	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.022	0.016	14.318	0.105	0.105	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.010	0.001	11.319	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.019	0.000	14.458	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.909	0.940	15.442	-0.235	-0.235	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.922	0.952	17.356	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.021	17.895	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.054	-0.030	12.644	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.054	-0.027	14.848	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.881	0.918	12.529	0.471	0.471	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.020	-0.014	8.438	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.772	-0.846	8.123	-0.912	-0.912	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.083	0.027	6.124	-0.689	-0.689	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.904	-0.946	7.197	0.611	0.611	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.040	-0.026	6.008	0.155	0.155	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.931	0.982	8.080	-1.058	-1.058	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.019	-0.032	9.788	0.099	0.099	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.015	0.008	10.589	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.780	-0.877	5.462	1.360	1.360	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.006	-0.002	2.965	-1.206	-0.731	1.309	-0.448	-1.337	0.002
39	A	39	VAL	0	0.009	0.003	2.281	-4.033	-1.907	2.652	-2.038	-2.740	-0.018
40	A	40	GLU	-1	-0.741	-0.854	2.443	-3.888	-3.922	4.675	-0.432	-4.210	-0.010
41	A	41	VAL	0	-0.030	-0.009	4.509	-1.005	-0.940	0.001	-0.036	-0.030	0.000
42	A	42	TYR	0	-0.012	-0.037	5.121	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.012	0.007	10.420	0.061	0.061	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.959	0.963	13.666	0.044	0.044	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.003	0.015	16.019	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.021	0.020	12.612	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.910	0.957	12.038	0.137	0.137	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.055	0.035	5.558	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.074	-0.048	9.766	0.072	0.072	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.039	0.011	8.743	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.812	0.916	2.396	-0.897	-0.314	2.056	-0.578	-2.061	0.002
52	A	52	GLY	0	0.026	0.000	5.667	-0.896	-0.867	-0.001	-0.005	-0.023	0.000
53	A	53	PHE	0	0.037	0.043	6.445	0.610	0.610	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.024	0.018	7.507	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.007	-0.027	9.190	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.038	0.017	10.964	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.005	0.009	13.401	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.001	0.019	15.784	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.034	-0.002	17.010	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.029	-0.014	15.172	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.003	0.023	10.070	0.074	0.074	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.046	0.012	8.486	0.062	0.062	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.846	0.924	10.853	-0.670	-0.670	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.028	-0.009	9.911	0.233	0.233	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.016	0.009	9.119	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.007	-0.004	7.433	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.875	0.919	9.268	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.876	-0.916	9.959	-0.356	-0.356	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.845	0.904	3.578	3.592	3.832	0.001	-0.067	-0.174	0.000
70	A	70	ASP	-1	-0.838	-0.924	5.341	-1.452	-1.452	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.061	-0.019	7.722	0.114	0.114	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.804	-0.893	4.573	0.447	0.595	-0.001	-0.011	-0.135	0.000
73	A	73	ILE	0	-0.088	-0.051	5.743	-0.149	-0.097	-0.001	-0.005	-0.046	0.000
74	A	74	ASN	0	0.030	0.011	8.697	0.069	0.069	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.863	0.907	11.791	-0.267	-0.267	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.797	-0.863	14.904	0.132	0.132	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.036	-0.006	10.363	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.008	-0.013	11.310	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.915	0.949	16.255	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.845	0.898	13.897	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.782	0.881	12.413	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.049	0.018	19.260	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.903	0.960	21.865	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.920	0.970	20.951	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.003	0.002	22.885	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.058	0.010	24.736	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.855	-0.926	27.085	0.080	0.080	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.032	-0.012	27.417	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.748	0.848	25.488	-0.179	-0.179	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.933	30.508	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.877	0.932	30.061	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.045	-0.005	30.659	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.025	-0.015	31.795	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.857	0.939	35.079	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.054	-0.049	34.261	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.043	0.005	35.728	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.016	-0.004	36.835	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.009	-0.006	35.677	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.024	-0.026	30.156	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.830	0.891	27.130	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.052	-0.024	26.136	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.035	-0.021	21.158	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.038	-0.048	23.739	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.037	0.028	19.935	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.903	-0.944	18.173	0.312	0.312	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.026	0.025	19.119	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.791	-0.874	21.308	0.182	0.182	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.049	-0.031	16.307	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.007	0.014	15.748	0.081	0.081	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.006	0.003	13.536	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.011	-0.008	15.305	0.073	0.073	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.002	0.009	17.769	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.014	-0.008	19.925	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.005	23.270	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.800	-0.851	25.971	0.165	0.165	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.765	0.874	29.793	-0.112	-0.112	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.023	-0.016	32.187	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.027	-0.038	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.740	-0.846	35.433	0.103	0.103	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.009	0.011	32.860	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.010	0.003	28.524	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.017	0.001	29.337	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.025	0.006	22.075	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.050	-0.026	23.881	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.013	0.008	18.007	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.019	-0.014	19.663	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.058	-0.050	14.102	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.057	0.018	13.442	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.023	0.014	10.850	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	-0.006	11.628	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.750	-0.843	14.424	0.338	0.338	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.747	0.851	8.627	-1.124	-1.124	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.036	0.031	9.857	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.794	0.872	15.575	-0.390	-0.390	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.029	0.015	19.134	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.818	-0.917	16.850	0.402	0.402	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	-0.023	17.397	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.003	0.000	19.966	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.837	-0.909	22.041	0.206	0.206	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.010	-0.011	20.421	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.019	-0.019	22.537	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.026	0.015	25.114	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.829	-0.888	23.322	0.167	0.167	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.108	-0.055	23.351	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.797	-0.867	26.688	0.099	0.099	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.051	0.024	29.849	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.005	0.014	32.269	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.079	-0.038	29.691	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.794	-0.888	32.119	0.093	0.093	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.041	-0.021	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.008	0.005	25.674	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.011	0.000	29.132	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.769	-0.858	24.289	0.287	0.287	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.822	0.876	27.282	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.027	0.009	22.187	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.002	-0.027	25.964	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.003	-0.003	28.180	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.913	0.944	27.118	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.007	-0.009	23.634	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.750	0.864	20.490	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.926	0.928	22.338	-0.161	-0.161	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.909	0.967	21.726	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.773	-0.854	15.177	0.529	0.529	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.005	0.002	18.326	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.045	-0.013	16.906	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.042	0.027	20.842	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.799	-0.888	23.946	0.205	0.205	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.017	-0.008	23.969	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.848	-0.891	27.762	0.167	0.167	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.894	0.951	26.614	-0.213	-0.213	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.088	0.048	30.180	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.102	-0.036	23.388	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.016	-0.004	25.600	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.055	0.032	28.832	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.814	0.890	31.972	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.832	-0.890	34.974	0.132	0.132	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.792	0.898	36.123	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.052	-0.061	35.914	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.781	0.863	37.599	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.009	-0.007	37.774	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.024	0.012	40.950	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.013	0.019	38.542	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.012	-0.002	41.859	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.761	-0.855	40.622	0.088	0.088	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.044	0.011	43.317	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.853	0.902	45.775	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.034	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.889	0.931	45.904	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.017	0.006	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.012	-0.004	43.113	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.065	-0.024	36.798	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.752	-0.892	39.094	0.102	0.102	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.030	-0.002	33.578	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.871	0.941	35.020	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.034	0.018	36.125	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.004	-0.003	32.672	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.892	0.934	37.762	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.057	0.041	39.981	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.062	0.022	37.999	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.043	-0.014	37.518	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.005	0.011	34.206	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.068	0.033	32.632	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.802	-0.864	33.120	0.117	0.117	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.009	-0.049	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.848	0.930	37.121	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.746	-0.851	38.239	0.073	0.073	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.036	-0.021	39.103	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.790	0.861	38.411	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.024	-0.001	41.901	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.059	-0.018	44.781	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.042	0.017	46.587	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.787	-0.863	48.471	0.054	0.054	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.799	0.896	47.751	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.042	-0.040	49.333	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.014	0.004	53.151	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.063	-0.023	55.498	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.013	-0.008	59.191	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.037	0.016	61.815	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.862	-0.919	57.736	0.040	0.040	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.747	0.838	59.860	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.021	-0.024	53.421	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.017	0.003	53.505	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.796	-0.895	48.149	0.069	0.069	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.014	-0.012	49.189	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.049	-0.038	44.302	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	0.003	44.721	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.058	-0.024	38.147	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.024	-0.024	41.801	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.038	0.015	44.771	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.040	-0.007	44.003	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.032	0.007	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.050	0.020	47.028	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.008	0.006	48.071	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.766	0.847	44.417	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.047	0.020	49.663	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.045	0.024	52.698	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.009	0.006	49.988	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.081	-0.024	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.019	0.012	54.699	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.012	0.006	56.503	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.932	-0.946	58.329	0.037	0.037	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.820	-0.891	59.746	0.041	0.041	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.033	-0.012	53.287	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.017	-0.003	55.201	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.029	0.013	51.881	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.002	0.008	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.781	-0.897	44.805	0.087	0.087	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.867	0.927	42.287	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.052	-0.017	43.567	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.078	0.025	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.937	0.971	43.675	-0.087	-0.087	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.011	0.022	43.755	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.064	0.022	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.906	-0.945	47.869	0.073	0.073	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.004	-0.026	43.757	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.008	-0.003	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.873	0.947	48.720	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.785	-0.851	47.636	0.072	0.072	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.031	-0.002	44.935	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.033	0.022	49.240	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.872	0.924	52.769	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.089	-0.028	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.075	-0.070	48.813	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.014	0.039	52.840	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.013	-0.022	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.793	-0.905	56.106	0.050	0.050	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.929	-0.952	57.797	0.042	0.042	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.846	0.929	57.697	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.058	-0.016	51.517	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.966	0.999	56.594	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.007	-0.018	50.470	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.003	-0.004	53.366	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.015	-0.013	49.914	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.044	0.018	50.746	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.061	-0.037	49.481	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.049	0.022	48.294	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.019	-0.020	47.823	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.813	-0.886	52.379	0.054	0.054	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.801	-0.899	53.783	0.049	0.049	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.022	-0.005	50.838	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.819	-0.906	55.748	0.040	0.040	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.757	0.861	56.896	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.004	-0.004	56.641	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.009	-0.007	59.208	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.825	0.896	60.853	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.911	0.979	63.673	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.001	0.005	64.551	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.900	-0.931	61.315	0.039	0.039	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.796	0.874	61.140	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.002	-0.006	57.509	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.758	-0.871	58.860	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.002	0.002	52.229	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.013	0.018	51.892	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.002	-0.002	46.859	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.032	-0.021	46.956	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.740	-0.860	41.191	0.084	0.084	0.000	0.000	0.000	0.000
297	A	297	PRO	0	-0.031	0.003	42.133	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.046	-0.027	39.049	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.011	0.005	34.951	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.022	-0.019	36.478	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.026	0.018	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.031	-0.025	31.050	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.047	-0.050	28.946	0.021	0.021	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.851	-0.912	30.902	0.086	0.086	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.882	0.922	32.251	-0.111	-0.111	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.813	-0.893	34.563	0.098	0.098	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.011	0.005	35.186	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.971	0.989	38.197	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.017	0.014	40.845	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.040	-0.001	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.015	-0.002	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.899	0.952	42.538	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.006	0.006	43.197	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.030	-0.008	37.965	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.015	0.011	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.002	0.004	47.971	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.011	0.007	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.050	0.019	46.001	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.062	0.026	49.896	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.011	0.002	52.654	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.066	0.018	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.024	-0.016	52.477	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.035	-0.018	55.137	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.028	0.038	55.519	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.011	0.007	54.873	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.819	0.914	57.958	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.834	-0.929	60.440	0.031	0.031	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.010	0.007	61.034	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.000	0.016	58.735	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.035	-0.029	52.293	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.022	-0.008	50.010	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.006	-0.003	46.154	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.048	-0.042	45.956	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	CYS	0	0.010	0.007	40.699	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.006	-0.006	38.448	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	CYS	0	0.044	0.020	34.986	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.024	-0.012	33.806	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	GLN	0	-0.030	-0.018	28.449	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.002	-0.002	28.710	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.009	0.009	32.857	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.770	-0.881	35.219	0.071	0.071	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.035	-0.005	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.043	-0.023	39.073	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.014	-0.006	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	PHE	0	-0.034	-0.020	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.941	0.963	42.233	-0.048	-0.048	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.803	-0.896	44.741	0.043	0.043	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.113	-0.024	43.903	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.034	0.007	45.971	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.004	0.008	48.458	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.008	0.001	49.834	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.050	-0.027	50.314	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.056	0.015	52.192	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.009	0.006	54.415	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.831	0.935	54.624	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.046	-0.026	56.304	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.027	0.037	58.047	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.798	0.881	57.274	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.006	0.008	56.939	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.020	-0.016	51.745	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.803	0.890	53.625	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.057	-0.026	45.555	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.025	0.024	50.238	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.771	-0.840	45.720	0.053	0.053	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.005	-0.002	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.018	-0.001	40.871	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.796	0.895	40.115	-0.061	-0.061	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.004	-0.011	34.943	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.018	-0.017	29.414	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.020	0.024	34.591	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.047	0.019	32.365	0.009	0.009	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.774	-0.879	30.300	0.130	0.130	0.000	0.000	0.000	0.000
373	A	373	HIS	0	-0.075	-0.047	28.507	0.021	0.021	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.011	0.003	25.923	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.051	0.021	26.795	0.015	0.015	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.021	-0.011	21.703	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.009	-0.008	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.030	-0.010	23.317	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.062	-0.056	21.610	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.887	0.927	24.102	-0.090	-0.090	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.897	-0.933	23.569	0.178	0.178	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.052	-0.027	23.594	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.799	-0.863	26.073	0.093	0.093	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.060	-0.067	29.559	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.038	-0.010	31.849	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.824	0.920	35.133	-0.100	-0.100	0.000	0.000	0.000	0.000
387	A	387	CYS	0	-0.028	-0.023	38.340	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.012	-0.003	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.055	0.019	44.743	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.019	-0.018	48.432	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	TYR	0	0.077	0.044	51.413	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.031	-0.025	54.659	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.768	-0.866	57.068	0.028	0.028	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.827	-0.897	60.397	0.033	0.033	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.056	-0.020	58.325	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.873	0.936	63.396	-0.028	-0.028	0.000	0.000	0.000	0.000

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