FMO DATABASE

FMODB ID: G5QM1

Calculation Name: 4WD3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WD3

Chain ID: A

ChEMBL ID:

UniProt ID: B5UAT8

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6443136.128391
FMO2-HF: Nuclear repulsion	6289963.616978
FMO2-HF: Total energy	-153172.511413
FMO2-MP2: Total energy	-153616.703881

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.274	-5.641	8.605	-5.385	-9.856	-0.034

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 : -0.073 / q_NPA : -0.046

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	0.882	0.962	2.251	-2.706	-0.255	2.857	-1.274	-4.034	0.000
4	A	4	ILE	0	0.018	0.015	3.984	0.281	0.459	0.003	-0.047	-0.134	0.000
5	A	5	LEU	0	-0.023	-0.010	7.573	0.361	0.361	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.014	-0.005	10.457	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	-0.017	13.260	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.046	0.009	16.727	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.007	0.000	18.996	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.873	-0.958	21.788	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.911	0.978	22.024	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.084	0.046	21.242	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.850	-0.933	20.728	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.013	-0.016	17.057	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.037	-0.021	16.174	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.005	-0.015	16.269	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.043	-0.002	13.623	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.048	-0.002	10.843	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.030	0.001	11.603	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.982	0.987	13.570	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.811	-0.894	9.937	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.824	0.902	6.775	-0.364	-0.364	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.992	-0.981	9.886	0.146	0.146	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.088	-0.038	12.256	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.009	-0.002	6.788	0.161	0.161	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.866	-0.927	6.965	0.161	0.161	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.103	-0.053	2.984	-0.089	0.590	0.143	-0.209	-0.613	0.000
28	A	28	ILE	0	-0.034	0.000	2.352	-6.973	-5.175	3.272	-2.799	-2.271	-0.031
29	A	29	ASN	0	-0.019	-0.015	2.354	-0.334	0.666	2.333	-0.962	-2.372	-0.003
30	A	30	ILE	0	0.010	0.014	4.224	-0.340	-0.285	0.000	-0.034	-0.022	0.000
31	A	31	SER	0	-0.014	-0.016	7.336	0.367	0.367	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.007	0.004	9.564	-0.185	-0.185	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.020	-0.004	13.298	0.037	0.037	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	-0.006	16.305	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.938	0.994	19.550	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.052	0.011	22.143	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.075	-0.034	23.852	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.012	0.001	21.927	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.069	0.045	19.548	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.017	0.008	19.221	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.017	0.009	20.223	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.028	0.012	15.024	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.061	-0.062	14.996	0.045	0.045	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.021	-0.007	15.784	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.023	-0.020	11.591	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.007	0.007	10.759	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.819	-0.887	6.654	1.314	1.314	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.038	-0.026	6.289	0.638	0.729	-0.001	-0.005	-0.084	0.000
49	A	49	VAL	0	0.030	0.015	10.310	-0.142	-0.142	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.015	-0.014	9.287	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.007	-0.007	15.870	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.013	-0.021	19.067	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.934	-0.970	21.675	0.040	0.040	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.892	-0.975	24.853	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.013	0.002	20.616	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.001	0.017	23.231	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.848	-0.923	25.184	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.046	0.008	23.206	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.034	-0.005	22.550	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.002	-0.001	21.536	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.011	0.006	19.361	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.939	0.981	17.942	0.098	0.098	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.042	-0.026	17.872	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.015	15.183	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.023	0.014	11.795	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.028	-0.018	12.798	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.869	-0.932	12.796	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.008	-0.002	9.003	0.049	0.049	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.007	-0.008	8.249	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.744	0.878	8.396	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.062	-0.011	4.765	-0.079	-0.019	-0.001	-0.002	-0.057	0.000
72	A	72	GLY	0	0.018	0.004	3.958	-0.337	-0.173	0.000	-0.039	-0.126	0.000
73	A	73	PRO	0	-0.007	0.003	4.299	0.193	0.350	-0.001	-0.014	-0.143	0.000
74	A	74	ILE	0	-0.011	-0.016	5.366	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.879	-0.922	5.483	-3.721	-3.721	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.039	0.017	8.552	0.142	0.142	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.021	-0.005	10.324	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.024	0.024	12.475	0.039	0.039	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.004	-0.003	14.882	0.032	0.032	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.038	0.017	17.704	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.037	-0.016	20.359	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.824	-0.920	23.066	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.931	0.957	25.297	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.026	-0.019	19.987	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.046	0.035	21.103	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.026	0.014	22.553	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.020	-0.042	19.727	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.032	0.009	18.273	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.020	0.014	18.676	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.066	-0.044	20.802	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.016	-0.018	15.938	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.889	0.948	15.839	0.255	0.255	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.008	0.011	17.366	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.062	-0.026	18.400	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.048	-0.036	14.066	0.023	0.023	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.013	0.013	14.489	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.039	-0.012	11.896	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.025	0.011	14.544	0.072	0.072	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.041	0.010	15.504	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.005	0.006	18.123	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.072	0.029	20.644	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.015	-0.012	22.616	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.866	-0.941	24.678	-0.104	-0.104	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.005	0.014	25.184	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.043	0.021	23.740	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.070	-0.009	25.884	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.029	-0.013	28.913	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.028	0.001	27.330	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.013	-0.018	27.003	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.003	-0.013	30.192	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.912	0.933	33.024	0.041	0.041	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.033	0.028	36.199	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.006	0.012	33.608	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.025	0.012	33.387	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.863	0.920	35.578	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.063	-0.046	38.315	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.827	0.914	34.550	0.080	0.080	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.017	0.007	36.840	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.964	0.983	39.582	0.042	0.042	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.100	-0.037	38.573	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.867	-0.930	37.977	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.008	0.010	41.439	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.041	-0.011	39.120	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.006	0.022	42.512	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.025	41.050	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.041	0.028	44.035	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.922	-0.958	44.975	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.022	-0.031	42.329	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.013	-0.001	45.704	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.039	-0.019	42.533	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.020	0.009	43.226	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.025	-0.001	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.085	-0.053	43.962	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.015	0.008	45.598	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.823	-0.940	47.892	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.857	-0.904	48.582	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.027	-0.007	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.005	0.002	50.762	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.001	0.008	52.975	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.029	-0.027	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.020	-0.016	51.786	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.934	-0.975	53.599	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.867	0.960	52.036	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.009	-0.009	49.865	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.013	0.008	54.046	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.001	0.022	53.701	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.048	-0.041	52.861	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.006	0.006	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.031	-0.003	44.035	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.023	-0.008	44.775	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.978	0.980	39.583	0.036	0.036	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.023	0.006	36.346	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.018	-0.007	36.736	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.016	0.008	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.025	0.034	31.040	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.046	0.013	31.944	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.032	0.012	34.486	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.002	0.014	34.893	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.024	-0.018	36.905	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.001	0.001	36.390	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.003	-0.019	39.926	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.022	-0.004	42.188	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.033	0.016	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.031	-0.001	49.020	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.007	-0.028	51.859	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.015	0.000	55.268	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.065	0.025	55.987	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.822	-0.913	57.237	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.024	0.011	52.564	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.030	-0.007	50.613	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.874	-0.947	53.414	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.835	-0.887	55.958	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.103	0.000	49.997	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.132	-0.070	50.837	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.009	-0.029	52.320	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.079	-0.086	51.984	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.056	-0.006	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.018	-0.020	46.769	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.029	-0.012	46.970	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.025	0.014	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.050	0.027	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-1.011	-1.025	37.037	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.046	0.012	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.838	0.963	42.564	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.853	0.931	41.004	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.019	0.020	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.022	0.011	37.353	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.017	-0.012	36.408	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.013	0.011	36.997	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.022	-0.007	38.434	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.021	-0.005	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.021	-0.021	42.218	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.863	-0.948	45.579	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.958	0.995	47.497	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.076	-0.029	48.781	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.054	-0.007	47.543	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.810	-0.921	45.921	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.118	-0.031	48.241	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.894	-0.945	48.034	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.863	-0.932	41.026	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.029	-0.035	41.758	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.006	0.003	35.778	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.039	-0.014	34.387	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.826	-0.897	31.288	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.040	-0.034	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.005	-0.013	24.312	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.006	0.007	25.600	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.023	-0.007	22.317	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.900	-0.927	21.587	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.092	-0.054	24.097	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.970	-0.975	26.977	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.053	-0.033	27.599	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.003	0.004	23.581	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.009	-0.017	28.111	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.001	-0.006	30.203	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.040	-0.009	33.228	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.025	0.015	35.551	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.024	0.021	37.797	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.902	0.962	40.260	0.020	0.020	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.026	0.008	37.580	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.097	-0.065	43.481	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	ILE	0	-0.058	-0.051	45.978	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.012	0.011	42.441	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.086	0.043	41.796	0.002	0.002	0.000	0.000	0.000	0.000
225	A	234	SER	0	-0.010	0.033	38.920	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	PHE	0	0.029	-0.003	41.579	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.017	-0.012	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.003	0.005	40.681	0.002	0.002	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.015	-0.003	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	GLN	0	0.009	-0.018	38.266	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.065	-0.033	42.634	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	241	ASP	-1	-0.877	-0.933	45.587	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	242	PRO	0	-0.011	-0.020	46.600	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	243	VAL	0	0.022	0.027	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	TYR	0	0.010	0.009	37.790	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.005	-0.018	42.102	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.924	-0.961	43.255	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	247	ILE	0	0.012	0.008	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.015	-0.005	36.565	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.921	-0.974	38.211	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	250	LEU	0	0.010	0.022	39.851	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.008	-0.017	32.058	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.936	0.969	34.963	0.055	0.055	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.017	-0.002	35.737	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.004	0.000	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	255	ALA	0	-0.004	-0.004	31.333	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	256	GLN	0	0.006	0.018	31.500	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	257	ALA	0	-0.033	-0.012	33.416	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.066	-0.053	30.375	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	ARG	1	0.856	0.922	28.541	0.110	0.110	0.000	0.000	0.000	0.000
251	A	260	ILE	0	-0.021	-0.005	26.734	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	261	THR	0	-0.027	-0.018	22.573	0.007	0.007	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.795	-0.895	20.692	-0.205	-0.205	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.030	-0.005	21.877	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.008	-0.022	22.031	0.011	0.011	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.004	0.011	25.351	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.082	-0.051	28.748	0.008	0.008	0.000	0.000	0.000	0.000
258	A	267	LEU	0	0.015	0.000	31.742	0.000	0.000	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.907	-0.935	34.893	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.064	-0.045	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	270	TYR	0	0.056	0.038	41.379	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.927	0.974	44.904	0.023	0.023	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.032	-0.009	48.203	0.002	0.002	0.000	0.000	0.000	0.000
264	A	273	HIS	0	-0.011	-0.013	51.205	0.000	0.000	0.000	0.000	0.000	0.000
265	A	274	SER	0	-0.053	-0.042	54.113	0.001	0.001	0.000	0.000	0.000	0.000
266	A	275	GLY	0	-0.007	0.007	52.279	0.000	0.000	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.991	-0.989	48.882	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.013	0.010	44.739	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ILE	0	-0.010	0.000	44.600	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	279	VAL	0	0.014	-0.003	38.044	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.036	0.028	40.390	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.945	-1.004	35.687	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.030	0.023	31.413	0.000	0.000	0.000	0.000	0.000	0.000
274	A	283	ALA	0	0.018	0.009	29.345	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	MET	0	0.019	0.007	20.935	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.896	0.979	24.880	0.040	0.040	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.033	0.020	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.041	0.017	27.446	0.005	0.005	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.025	-0.045	30.856	0.002	0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.017	0.003	32.063	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.039	0.010	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.008	0.012	33.080	0.000	0.000	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.019	0.005	28.175	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.989	0.992	28.851	0.014	0.014	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.063	0.005	32.896	0.003	0.003	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.017	-0.006	31.376	0.001	0.001	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.941	-0.971	27.844	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	297	LYS	1	0.866	0.945	31.870	0.010	0.010	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.894	0.984	35.250	0.025	0.025	0.000	0.000	0.000	0.000
290	A	299	PHE	0	0.011	-0.027	32.576	0.001	0.001	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.032	0.000	31.985	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	ILE	0	-0.008	0.013	27.712	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	SER	0	0.050	0.020	24.351	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.069	0.019	24.430	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.034	0.014	20.812	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.862	-0.937	18.735	-0.087	-0.087	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.017	-0.009	19.375	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	307	SER	0	-0.011	-0.028	20.137	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	308	LEU	0	0.016	0.004	16.321	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.025	0.036	15.514	-0.069	-0.069	0.000	0.000	0.000	0.000
301	A	310	ILE	0	0.029	0.030	15.736	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.137	-0.081	15.509	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.026	-0.026	11.082	-0.070	-0.070	0.000	0.000	0.000	0.000
304	A	313	TYR	0	-0.062	-0.023	11.969	-0.040	-0.040	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.812	0.886	9.037	0.386	0.386	0.000	0.000	0.000	0.000
306	A	315	ASP	-1	-0.915	-0.961	15.005	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.033	-0.002	18.404	0.006	0.006	0.000	0.000	0.000	0.000
308	A	317	ASN	0	0.024	0.007	19.603	0.019	0.019	0.000	0.000	0.000	0.000
309	A	318	LEU	0	-0.018	-0.015	22.648	0.005	0.005	0.000	0.000	0.000	0.000
310	A	319	THR	0	-0.031	-0.013	25.836	0.003	0.003	0.000	0.000	0.000	0.000
311	A	320	VAL	0	0.001	-0.008	28.587	0.003	0.003	0.000	0.000	0.000	0.000
312	A	321	ASN	0	-0.010	0.007	31.646	0.001	0.001	0.000	0.000	0.000	0.000
313	A	322	PRO	0	-0.050	-0.039	34.384	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	ILE	0	-0.002	0.018	37.034	0.002	0.002	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.979	-0.999	39.754	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	325	GLY	0	0.032	0.017	43.288	0.001	0.001	0.000	0.000	0.000	0.000
317	A	326	THR	0	-0.067	-0.038	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	327	VAL	0	0.010	0.010	38.812	0.001	0.001	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.027	-0.009	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	329	TYR	0	-0.069	-0.024	37.962	0.003	0.003	0.000	0.000	0.000	0.000
321	A	330	PHE	0	0.021	0.009	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	SER	0	0.017	0.011	40.201	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.024	0.011	42.022	0.000	0.000	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.026	0.017	42.831	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	CYS	0	0.009	0.013	41.180	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.880	0.956	43.403	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	336	ASN	0	0.069	0.020	41.730	0.001	0.001	0.000	0.000	0.000	0.000
328	A	337	GLY	0	-0.018	-0.011	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.008	-0.002	45.180	0.001	0.001	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.007	-0.002	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	LYS	1	0.922	0.962	47.023	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.932	-0.983	49.820	0.008	0.008	0.000	0.000	0.000	0.000
333	A	342	PHE	0	-0.023	-0.005	44.109	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	THR	0	-0.006	-0.015	48.771	0.001	0.001	0.000	0.000	0.000	0.000
335	A	344	PRO	0	0.020	0.018	47.796	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	ILE	0	0.068	0.026	42.942	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	346	GLU	-1	-0.871	-0.949	46.664	0.008	0.008	0.000	0.000	0.000	0.000
338	A	347	GLU	-1	-0.979	-0.996	49.554	0.002	0.002	0.000	0.000	0.000	0.000
339	A	348	TRP	0	0.007	-0.005	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.924	-0.971	44.314	0.004	0.004	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.846	0.942	48.028	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.054	-0.016	49.889	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	352	ALA	0	0.022	0.004	49.598	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	GLY	0	0.052	0.025	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ILE	0	-0.033	-0.014	44.160	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	LEU	0	-0.070	-0.033	39.854	0.001	0.001	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.890	-0.959	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	357	VAL	0	-0.001	0.003	40.656	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.771	-0.878	33.739	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	359	LEU	0	0.000	-0.010	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	360	LEU	0	-0.065	-0.031	34.437	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.045	-0.026	36.989	0.002	0.002	0.000	0.000	0.000	0.000
353	A	362	GLN	0	0.009	-0.003	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	363	GLU	-1	-0.966	-0.982	41.984	0.014	0.014	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.025	-0.005	45.079	0.001	0.001	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.810	-0.887	40.823	0.021	0.021	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.071	-0.046	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.038	-0.012	39.833	0.001	0.001	0.000	0.000	0.000	0.000
359	A	376	ASP	-1	-0.951	-0.992	38.102	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	377	LEU	0	-0.049	-0.037	39.129	0.001	0.001	0.000	0.000	0.000	0.000
361	A	378	ALA	0	0.040	0.004	39.963	0.002	0.002	0.000	0.000	0.000	0.000
362	A	379	ARG	1	0.828	0.926	34.098	0.006	0.006	0.000	0.000	0.000	0.000
363	A	380	LEU	0	0.012	0.006	40.211	0.001	0.001	0.000	0.000	0.000	0.000
364	A	381	TYR	0	-0.033	-0.027	35.530	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	382	PHE	0	0.004	0.009	41.000	0.002	0.002	0.000	0.000	0.000	0.000
366	A	383	CYS	0	-0.054	-0.046	42.471	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	384	LEU	0	0.008	0.024	44.321	0.001	0.001	0.000	0.000	0.000	0.000
368	A	385	GLU	-1	-0.884	-0.937	46.726	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.063	-0.042	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	387	GLU	-1	-0.822	-0.935	47.312	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	388	ASN	0	-0.068	-0.034	50.064	0.000	0.000	0.000	0.000	0.000	0.000
372	A	389	GLU	-1	-0.839	-0.927	51.313	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.028	0.039	47.142	0.001	0.001	0.000	0.000	0.000	0.000
374	A	391	GLN	0	-0.011	-0.018	49.881	0.001	0.001	0.000	0.000	0.000	0.000
375	A	392	HIS	0	-0.029	-0.006	52.378	0.000	0.000	0.000	0.000	0.000	0.000
376	A	393	LEU	0	0.027	0.005	47.487	0.001	0.001	0.000	0.000	0.000	0.000
377	A	394	LEU	0	0.004	0.004	48.390	0.001	0.001	0.000	0.000	0.000	0.000
378	A	395	ALA	0	-0.021	-0.014	50.769	0.001	0.001	0.000	0.000	0.000	0.000
379	A	396	LEU	0	0.025	0.009	53.220	0.001	0.001	0.000	0.000	0.000	0.000
380	A	397	VAL	0	0.008	0.010	47.514	0.001	0.001	0.000	0.000	0.000	0.000
381	A	398	LYS	1	0.876	0.933	50.847	0.009	0.009	0.000	0.000	0.000	0.000
382	A	399	GLN	0	-0.079	-0.026	52.296	0.000	0.000	0.000	0.000	0.000	0.000
383	A	400	THR	0	-0.023	-0.006	52.516	0.001	0.001	0.000	0.000	0.000	0.000
384	A	401	TYR	0	0.008	0.022	46.685	0.001	0.001	0.000	0.000	0.000	0.000
385	A	402	TYR	0	-0.056	-0.023	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	403	LEU	0	0.025	0.023	46.270	0.001	0.001	0.000	0.000	0.000	0.000
387	A	404	HIS	0	-0.006	-0.006	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	405	LEU	0	-0.001	0.000	47.437	0.001	0.001	0.000	0.000	0.000	0.000

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