FMO DATABASE

FMODB ID: M9NGZ

Calculation Name: 3BTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BTN

Chain ID: A

ChEMBL ID:

UniProt ID: O35484

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	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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6738090.475593
FMO2-HF: Nuclear repulsion	6577994.150096
FMO2-HF: Total energy	-160096.325497
FMO2-MP2: Total energy	-160553.572232

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-4.437	-2.196	0.173	-0.868	-1.546	-0.001

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.028

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	10	TYR	0	0.011	0.008	2.839	-1.263	0.738	0.174	-0.818	-1.357	-0.001
4	A	11	SER	0	0.005	0.007	6.102	0.173	0.173	0.000	0.000	0.000	0.000
5	A	12	VAL	0	-0.027	-0.015	9.559	0.017	0.017	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.034	0.013	12.180	0.056	0.056	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.040	-0.028	15.676	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.027	-0.027	18.502	0.033	0.033	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.811	-0.902	21.644	-0.103	-0.103	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.931	-0.933	25.234	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	18	GLY	0	-0.066	-0.056	27.925	0.003	0.003	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.102	-0.058	23.554	0.005	0.005	0.000	0.000	0.000	0.000
13	A	20	ASN	0	0.072	0.027	24.446	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.072	0.018	20.145	0.004	0.004	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.007	0.005	22.748	0.004	0.004	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.025	0.020	24.584	0.004	0.004	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.000	0.014	17.901	0.012	0.012	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.056	0.012	20.761	0.012	0.012	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.903	-0.934	21.909	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.000	-0.007	19.061	0.025	0.025	0.000	0.000	0.000	0.000
21	A	28	TYR	0	0.004	0.005	15.113	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	VAL	0	0.008	0.010	20.112	0.021	0.021	0.000	0.000	0.000	0.000
23	A	30	TYR	0	-0.075	-0.040	23.062	0.018	0.018	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.879	-0.953	16.222	0.082	0.082	0.000	0.000	0.000	0.000
25	A	32	HIS	1	0.794	0.832	16.254	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.039	-0.021	20.989	0.009	0.009	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.068	0.040	22.509	0.005	0.005	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.045	-0.044	18.918	0.020	0.020	0.000	0.000	0.000	0.000
29	A	36	GLY	0	-0.012	-0.015	20.428	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	37	LYS	1	0.893	0.957	21.044	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.011	-0.018	15.671	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	39	ALA	0	0.126	0.089	19.061	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	40	PHE	0	-0.096	-0.055	15.609	0.019	0.019	0.000	0.000	0.000	0.000
34	A	41	PHE	0	0.063	0.028	13.849	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.035	-0.024	14.602	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	43	GLY	0	0.034	0.016	13.805	0.009	0.009	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.891	-0.964	14.614	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.018	-0.006	10.673	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.048	0.032	15.078	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.902	0.957	18.413	0.213	0.213	0.000	0.000	0.000	0.000
41	A	48	ILE	0	-0.011	0.007	14.127	0.017	0.017	0.000	0.000	0.000	0.000
42	A	49	VAL	0	0.049	0.019	16.686	0.009	0.009	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.924	0.950	19.199	0.249	0.249	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.816	0.927	21.029	0.220	0.220	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.088	0.067	20.366	0.014	0.014	0.000	0.000	0.000	0.000
46	A	53	SER	0	0.052	0.027	22.479	0.014	0.014	0.000	0.000	0.000	0.000
47	A	54	GLN	0	-0.004	-0.014	25.076	0.023	0.023	0.000	0.000	0.000	0.000
48	A	55	TRP	0	-0.001	-0.013	25.142	0.012	0.012	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.021	-0.024	24.440	0.010	0.010	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.035	-0.019	27.938	0.012	0.012	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.029	-0.002	30.554	0.009	0.009	0.000	0.000	0.000	0.000
52	A	59	VAL	0	-0.038	-0.026	29.426	0.010	0.010	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.009	0.015	29.834	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	61	GLN	0	0.026	0.009	30.064	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	62	ILE	0	-0.038	-0.006	28.601	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.945	0.983	22.791	0.239	0.239	0.000	0.000	0.000	0.000
57	A	64	PRO	0	0.004	0.010	22.482	0.005	0.005	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.056	-0.037	21.263	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.001	-0.005	14.970	0.034	0.034	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.004	-0.005	19.141	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.009	0.002	14.378	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.956	0.980	16.000	0.147	0.147	0.000	0.000	0.000	0.000
63	A	70	CYS	0	-0.086	0.000	18.243	0.024	0.024	0.000	0.000	0.000	0.000
64	A	71	ASN	0	0.057	0.019	12.792	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	72	SER	0	0.028	0.025	12.443	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	73	THR	0	0.018	0.012	8.359	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.042	0.017	4.891	0.022	0.022	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.063	0.035	6.403	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	76	VAL	0	0.003	-0.003	7.381	0.148	0.148	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.022	-0.006	9.822	0.085	0.085	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.826	-0.955	5.922	-2.620	-2.620	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.022	0.011	10.055	0.105	0.105	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.035	-0.010	12.664	0.089	0.089	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.023	0.000	12.687	0.055	0.055	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.030	-0.010	13.225	0.060	0.060	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.023	-0.005	15.151	0.064	0.064	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.008	0.019	17.643	0.050	0.050	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.098	-0.052	17.763	0.026	0.026	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.024	-0.002	18.565	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	87	PHE	0	-0.025	-0.027	14.599	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.033	0.004	18.848	0.026	0.026	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.055	-0.005	18.151	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.023	-0.021	20.165	0.032	0.032	0.000	0.000	0.000	0.000
84	A	91	SER	0	0.026	-0.018	19.164	0.019	0.019	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.943	0.970	19.362	0.100	0.100	0.000	0.000	0.000	0.000
86	A	93	ASN	0	0.025	-0.013	15.571	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.754	-0.859	14.781	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	95	MET	0	-0.036	-0.019	15.255	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	96	ALA	0	-0.045	-0.034	15.023	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.023	0.031	8.576	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.053	0.020	10.887	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.036	-0.030	12.689	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.992	-0.982	8.083	-0.695	-0.695	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.052	-0.022	6.584	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.006	0.007	9.515	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.044	0.000	12.781	0.070	0.070	0.000	0.000	0.000	0.000
97	A	104	SER	0	0.000	-0.010	15.228	0.031	0.031	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.041	0.002	18.655	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.941	-0.965	20.798	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	107	ASN	0	-0.065	-0.022	19.415	0.032	0.032	0.000	0.000	0.000	0.000
101	A	108	ILE	0	0.026	0.015	17.298	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.011	-0.011	20.900	0.024	0.024	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.029	-0.015	22.794	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	111	THR	0	0.019	-0.006	24.210	0.017	0.017	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.050	-0.026	25.322	0.009	0.009	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.040	0.045	26.801	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	CYS	0	-0.016	0.012	29.338	0.011	0.011	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.780	0.895	27.707	0.122	0.122	0.000	0.000	0.000	0.000
109	A	116	GLN	0	0.000	-0.012	27.725	0.015	0.015	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.046	0.009	28.923	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.035	-0.015	26.419	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	119	GLN	0	0.044	0.015	23.640	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	ILE	0	0.041	0.036	25.329	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.950	0.981	27.702	0.059	0.059	0.000	0.000	0.000	0.000
115	A	122	TYR	0	-0.054	-0.029	17.915	0.011	0.011	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.065	0.015	23.421	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.028	0.022	24.449	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.859	0.939	22.557	0.103	0.103	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.044	-0.040	19.732	0.002	0.002	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.053	0.048	21.819	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.027	0.024	20.823	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	ASN	0	0.025	-0.005	23.800	0.018	0.018	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.035	0.037	25.972	0.013	0.013	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.016	-0.004	26.297	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	132	THR	0	0.047	0.036	28.473	0.004	0.004	0.000	0.000	0.000	0.000
126	A	133	CYS	0	-0.080	-0.021	30.741	0.004	0.004	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.802	-0.894	33.790	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	135	ASN	0	0.029	0.001	35.680	0.010	0.010	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.732	-0.868	38.091	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	137	ILE	0	-0.032	-0.014	37.445	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.868	-0.950	32.216	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.077	0.019	35.167	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.863	0.924	37.189	0.054	0.054	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.843	0.933	33.293	0.073	0.073	0.000	0.000	0.000	0.000
135	A	142	ILE	0	0.075	0.034	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.043	0.030	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.899	0.955	36.595	0.055	0.055	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.152	-0.094	31.777	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	HIS	0	-0.027	-0.034	27.290	0.006	0.006	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.040	0.026	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	ASN	0	-0.004	0.015	30.426	0.007	0.007	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.034	-0.004	30.565	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.972	0.984	29.641	0.138	0.138	0.000	0.000	0.000	0.000
144	A	151	VAL	0	0.010	-0.010	30.959	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.042	-0.003	29.612	0.004	0.004	0.000	0.000	0.000	0.000
146	A	153	LEU	0	0.021	-0.006	33.388	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.010	-0.002	32.059	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.009	0.009	35.153	0.006	0.006	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.030	-0.023	37.122	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.025	-0.014	36.653	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.965	-0.973	39.226	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.873	-0.956	35.993	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	168	MET	0	-0.018	-0.023	32.263	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.962	0.979	34.094	0.078	0.078	0.000	0.000	0.000	0.000
155	A	170	PHE	0	-0.018	-0.003	30.584	0.002	0.002	0.000	0.000	0.000	0.000
156	A	171	GLY	0	0.055	0.036	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	172	THR	0	-0.024	-0.030	36.718	0.007	0.007	0.000	0.000	0.000	0.000
158	A	173	THR	0	-0.027	-0.006	40.082	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.132	0.033	43.438	0.000	0.000	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.936	0.956	44.912	0.056	0.056	0.000	0.000	0.000	0.000
161	A	176	ASN	0	-0.016	-0.022	42.176	0.003	0.003	0.000	0.000	0.000	0.000
162	A	177	CYS	0	0.006	0.037	41.498	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.996	0.997	43.327	0.052	0.052	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.014	0.017	45.186	0.001	0.001	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.037	-0.015	39.360	0.000	0.000	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.017	0.008	41.566	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.928	-0.954	43.500	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	183	CYS	0	-0.029	-0.003	43.021	0.001	0.001	0.000	0.000	0.000	0.000
169	A	184	ALA	0	-0.017	-0.014	40.275	0.000	0.000	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.860	0.922	41.749	0.052	0.052	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.909	-0.946	44.372	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	187	LEU	0	-0.133	-0.082	40.357	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.915	-0.950	40.822	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.060	-0.021	35.646	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	190	GLN	0	0.019	0.006	35.191	0.000	0.000	0.000	0.000	0.000	0.000
176	A	191	ILE	0	-0.026	0.006	35.593	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	192	ILE	0	0.008	-0.008	31.211	0.002	0.002	0.000	0.000	0.000	0.000
178	A	193	GLY	0	0.072	0.014	34.750	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	194	VAL	0	-0.055	-0.006	35.158	0.004	0.004	0.000	0.000	0.000	0.000
180	A	195	LYS	1	0.831	0.912	28.029	0.143	0.143	0.000	0.000	0.000	0.000
181	A	196	PHE	0	0.031	0.022	33.339	0.007	0.007	0.000	0.000	0.000	0.000
182	A	197	HIS	0	0.038	-0.003	29.084	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	198	VAL	0	0.024	0.038	32.835	0.007	0.007	0.000	0.000	0.000	0.000
184	A	199	SER	0	-0.021	-0.012	32.024	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	200	SER	0	0.088	0.014	28.886	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	ALA	0	-0.094	-0.039	31.804	0.004	0.004	0.000	0.000	0.000	0.000
187	A	202	CYS	0	0.005	0.030	34.321	0.007	0.007	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.860	0.949	33.116	0.101	0.101	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.870	-0.942	38.628	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	205	TYR	0	0.058	0.004	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	206	GLN	0	0.022	0.004	40.247	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	207	VAL	0	0.036	0.036	39.167	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	TYR	0	0.009	-0.013	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	209	VAL	0	-0.005	0.011	39.669	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	HIS	0	0.013	-0.010	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.024	0.040	38.442	0.001	0.001	0.000	0.000	0.000	0.000
197	A	212	LEU	0	0.033	0.005	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	213	SER	0	-0.022	0.007	40.942	0.002	0.002	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.948	-0.978	42.074	-0.068	-0.068	0.000	0.000	0.000	0.000
200	A	215	ALA	0	-0.012	-0.028	38.985	0.001	0.001	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.870	0.959	40.867	0.077	0.077	0.000	0.000	0.000	0.000
202	A	217	CYS	0	0.013	0.026	43.395	0.003	0.003	0.000	0.000	0.000	0.000
203	A	218	VAL	0	-0.024	-0.019	40.453	0.002	0.002	0.000	0.000	0.000	0.000
204	A	219	PHE	0	-0.006	-0.016	36.804	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.904	-0.967	42.508	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	221	MET	0	-0.054	-0.027	45.169	0.003	0.003	0.000	0.000	0.000	0.000
207	A	222	ALA	0	-0.016	-0.012	42.173	0.002	0.002	0.000	0.000	0.000	0.000
208	A	223	GLY	0	0.040	0.028	44.289	0.000	0.000	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.962	-0.984	45.733	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	225	PHE	0	-0.116	-0.059	45.578	0.003	0.003	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.002	0.009	46.164	0.001	0.001	0.000	0.000	0.000	0.000
212	A	227	PHE	0	-0.057	-0.026	40.597	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	228	THR	0	-0.024	-0.020	38.153	0.002	0.002	0.000	0.000	0.000	0.000
214	A	229	MET	0	-0.072	-0.019	38.017	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	230	ASN	0	0.002	-0.009	34.263	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	231	MET	0	0.002	0.025	28.142	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.020	0.012	33.241	0.007	0.007	0.000	0.000	0.000	0.000
218	A	233	ASH	0	-0.121	-0.113	28.003	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	234	ILE	0	0.064	0.022	31.041	0.007	0.007	0.000	0.000	0.000	0.000
220	A	235	GLY	0	0.008	0.007	29.464	0.004	0.004	0.000	0.000	0.000	0.000
221	A	236	GLY	0	0.044	-0.002	26.888	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	237	GLY	0	-0.016	0.020	27.374	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	238	PHE	0	0.009	-0.009	26.843	0.004	0.004	0.000	0.000	0.000	0.000
224	A	239	THR	0	-0.059	-0.044	26.682	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.085	0.032	25.554	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.074	-0.012	26.218	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.853	-0.925	29.340	-0.127	-0.127	0.000	0.000	0.000	0.000
228	A	243	ILE	0	0.073	0.046	31.159	0.003	0.003	0.000	0.000	0.000	0.000
229	A	244	GLN	0	-0.006	-0.015	30.933	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.012	0.013	28.500	0.002	0.002	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.920	-0.975	31.953	-0.111	-0.111	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.965	-0.989	35.207	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	248	VAL	0	-0.068	-0.025	33.259	0.004	0.004	0.000	0.000	0.000	0.000
234	A	249	ASN	0	0.029	0.005	34.602	0.002	0.002	0.000	0.000	0.000	0.000
235	A	250	HIS	0	-0.013	0.011	36.333	0.002	0.002	0.000	0.000	0.000	0.000
236	A	251	VAL	0	-0.016	-0.015	39.480	0.004	0.004	0.000	0.000	0.000	0.000
237	A	252	ILE	0	-0.031	-0.028	34.448	0.003	0.003	0.000	0.000	0.000	0.000
238	A	253	SER	0	0.025	0.017	38.333	0.000	0.000	0.000	0.000	0.000	0.000
239	A	254	PRO	0	-0.019	0.002	39.486	0.001	0.001	0.000	0.000	0.000	0.000
240	A	255	LEU	0	0.023	-0.008	41.645	0.003	0.003	0.000	0.000	0.000	0.000
241	A	256	LEU	0	-0.040	-0.023	35.844	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.898	-0.940	40.080	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	258	ILE	0	-0.064	-0.020	42.131	0.003	0.003	0.000	0.000	0.000	0.000
244	A	259	TYR	0	-0.058	-0.031	42.389	0.003	0.003	0.000	0.000	0.000	0.000
245	A	260	PHE	0	-0.060	-0.052	38.487	0.001	0.001	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.019	0.042	39.053	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	262	GLU	-1	-0.850	-0.917	37.339	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	263	GLY	0	-0.023	-0.016	38.959	0.005	0.005	0.000	0.000	0.000	0.000
249	A	264	SER	0	-0.073	-0.057	39.790	0.002	0.002	0.000	0.000	0.000	0.000
250	A	265	GLY	0	-0.035	-0.020	37.219	0.001	0.001	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.045	-0.016	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	267	GLN	0	-0.001	0.010	28.122	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	268	ILE	0	0.029	0.012	32.197	0.002	0.002	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.022	-0.009	26.495	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	270	SER	0	0.041	0.013	26.809	0.008	0.008	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.815	-0.859	24.258	-0.183	-0.183	0.000	0.000	0.000	0.000
257	A	272	PRO	0	0.039	0.035	22.855	0.005	0.005	0.000	0.000	0.000	0.000
258	A	273	GLY	0	0.036	0.001	20.441	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	274	SER	0	0.060	0.001	20.307	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	275	TYR	0	-0.070	-0.028	22.078	0.006	0.006	0.000	0.000	0.000	0.000
261	A	276	TYR	0	-0.017	-0.034	18.196	0.007	0.007	0.000	0.000	0.000	0.000
262	A	277	VAL	0	0.036	0.007	15.591	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	278	SER	0	-0.007	0.027	18.320	0.004	0.004	0.000	0.000	0.000	0.000
264	A	279	SER	0	0.012	-0.010	20.935	0.007	0.007	0.000	0.000	0.000	0.000
265	A	280	ALA	0	-0.033	-0.017	17.126	0.011	0.011	0.000	0.000	0.000	0.000
266	A	281	PHE	0	0.006	0.022	12.322	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	282	THR	0	0.016	0.018	17.712	0.023	0.023	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.041	-0.016	18.140	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	284	ALA	0	0.021	0.022	19.764	0.010	0.010	0.000	0.000	0.000	0.000
270	A	285	VAL	0	0.013	0.005	20.776	0.007	0.007	0.000	0.000	0.000	0.000
271	A	286	ASN	0	0.009	-0.008	23.234	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ILE	0	-0.005	-0.001	25.966	0.001	0.001	0.000	0.000	0.000	0.000
273	A	288	ILE	0	0.005	-0.012	26.615	0.007	0.007	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.034	-0.016	29.742	0.005	0.005	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.817	0.892	33.295	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	291	LYS	1	0.947	0.991	36.266	0.004	0.004	0.000	0.000	0.000	0.000
277	A	292	VAL	0	0.013	0.010	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	293	VAL	0	-0.054	-0.022	41.849	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	ALA	0	0.047	0.033	42.645	0.000	0.000	0.000	0.000	0.000	0.000
280	A	312	PHE	0	-0.081	-0.048	38.656	0.003	0.003	0.000	0.000	0.000	0.000
281	A	313	VAL	0	0.013	0.024	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	314	TYR	0	0.007	-0.008	32.626	0.006	0.006	0.000	0.000	0.000	0.000
283	A	315	TYR	0	0.021	0.014	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	316	MET	0	0.013	0.018	26.355	0.004	0.004	0.000	0.000	0.000	0.000
285	A	317	ASN	0	-0.005	-0.005	22.600	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	318	ASP	-1	-0.718	-0.829	19.844	-0.057	-0.057	0.000	0.000	0.000	0.000
287	A	319	GLY	0	0.032	-0.021	22.671	0.003	0.003	0.000	0.000	0.000	0.000
288	A	320	VAL	0	-0.013	0.023	23.166	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.054	-0.032	23.105	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	322	GLY	0	-0.027	-0.055	19.330	0.008	0.008	0.000	0.000	0.000	0.000
291	A	323	SER	0	-0.065	-0.072	18.423	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	324	PHE	0	-0.029	-0.006	19.704	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	325	ALA	0	0.012	0.013	21.971	0.008	0.008	0.000	0.000	0.000	0.000
294	A	326	SER	0	0.047	0.024	23.559	0.010	0.010	0.000	0.000	0.000	0.000
295	A	327	LYS	1	0.889	0.965	25.289	0.051	0.051	0.000	0.000	0.000	0.000
296	A	328	LEU	0	-0.080	-0.043	26.579	0.006	0.006	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.079	-0.034	28.108	0.002	0.002	0.000	0.000	0.000	0.000
298	A	330	GLU	-1	-0.979	-0.990	30.199	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	331	ASP	-1	-0.936	-0.945	26.919	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	332	LEU	0	-0.064	-0.051	28.024	0.009	0.009	0.000	0.000	0.000	0.000
301	A	333	ASN	0	0.004	-0.014	25.178	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	334	THR	0	0.057	0.011	25.240	0.002	0.002	0.000	0.000	0.000	0.000
303	A	335	ILE	0	-0.040	-0.040	27.568	0.006	0.006	0.000	0.000	0.000	0.000
304	A	336	PRO	0	-0.054	-0.005	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	337	GLU	-1	-0.879	-0.936	28.034	-0.075	-0.075	0.000	0.000	0.000	0.000
306	A	338	VAL	0	-0.061	-0.046	29.140	0.002	0.002	0.000	0.000	0.000	0.000
307	A	339	HIS	0	0.020	0.010	26.537	0.005	0.005	0.000	0.000	0.000	0.000
308	A	340	LYS	1	0.795	0.898	29.456	0.007	0.007	0.000	0.000	0.000	0.000
309	A	341	LYS	1	1.002	0.982	32.397	0.027	0.027	0.000	0.000	0.000	0.000
310	A	342	TYR	0	-0.064	-0.031	35.489	0.005	0.005	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.806	0.910	37.542	0.011	0.011	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.815	-0.936	36.946	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	345	ASP	-1	-0.925	-0.935	39.406	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	346	GLU	-1	-0.927	-0.976	42.513	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	347	PRO	0	-0.026	0.015	43.128	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	348	LEU	0	-0.049	-0.034	39.785	0.001	0.001	0.000	0.000	0.000	0.000
317	A	349	PHE	0	0.007	-0.017	41.222	0.001	0.001	0.000	0.000	0.000	0.000
318	A	350	THR	0	-0.016	-0.004	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	351	SER	0	-0.020	-0.024	36.734	0.004	0.004	0.000	0.000	0.000	0.000
320	A	352	SER	0	0.053	0.033	35.760	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	353	LEU	0	-0.021	-0.015	29.921	0.004	0.004	0.000	0.000	0.000	0.000
322	A	354	TRP	0	-0.002	0.013	31.145	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	355	GLY	0	0.047	0.021	27.325	0.001	0.001	0.000	0.000	0.000	0.000
324	A	356	PRO	0	-0.067	-0.037	24.271	0.004	0.004	0.000	0.000	0.000	0.000
325	A	357	SER	0	-0.004	-0.027	27.198	0.007	0.007	0.000	0.000	0.000	0.000
326	A	358	CYS	0	-0.116	-0.060	28.845	0.003	0.003	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.814	-0.891	31.228	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	360	GLU	-1	-0.977	-1.002	32.946	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	361	LEU	0	0.022	0.006	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	362	ASP	-1	-0.759	-0.850	27.744	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	363	GLN	0	0.015	0.012	30.199	0.005	0.005	0.000	0.000	0.000	0.000
332	A	364	ILE	0	-0.018	-0.023	26.812	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	365	VAL	0	-0.015	-0.021	30.075	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	366	GLU	-1	-0.915	-0.953	32.823	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	367	SER	0	-0.071	-0.052	36.321	0.004	0.004	0.000	0.000	0.000	0.000
336	A	368	CYS	0	-0.010	0.022	35.182	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	369	LEU	0	-0.009	-0.014	37.399	0.004	0.004	0.000	0.000	0.000	0.000
338	A	370	LEU	0	0.036	0.016	33.621	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	371	PRO	0	0.044	0.038	36.701	0.002	0.002	0.000	0.000	0.000	0.000
340	A	372	GLU	-1	-0.872	-0.911	37.872	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	373	LEU	0	-0.039	-0.008	33.337	0.001	0.001	0.000	0.000	0.000	0.000
342	A	374	ASN	0	-0.020	-0.047	34.904	0.002	0.002	0.000	0.000	0.000	0.000
343	A	375	VAL	0	0.046	0.024	31.607	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	376	GLY	0	-0.069	-0.032	29.178	0.003	0.003	0.000	0.000	0.000	0.000
345	A	377	ASP	-1	-0.805	-0.892	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	378	TRP	0	-0.041	-0.031	21.575	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	LEU	0	-0.003	-0.011	26.411	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	ILE	0	-0.005	-0.003	23.513	0.000	0.000	0.000	0.000	0.000	0.000
349	A	381	PHE	0	0.028	0.017	23.529	0.006	0.006	0.000	0.000	0.000	0.000
350	A	382	ASP	-1	-0.841	-0.914	22.816	-0.125	-0.125	0.000	0.000	0.000	0.000
351	A	383	ASN	0	-0.088	-0.074	22.502	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	384	MET	0	0.050	0.081	19.938	0.007	0.007	0.000	0.000	0.000	0.000
353	A	385	GLY	0	-0.066	-0.009	17.240	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	386	ALA	0	0.015	-0.015	17.143	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	387	ASP	-1	-0.904	-0.971	19.022	-0.126	-0.126	0.000	0.000	0.000	0.000
356	A	388	SER	0	0.030	0.006	17.684	0.011	0.011	0.000	0.000	0.000	0.000
357	A	389	PHE	0	-0.054	-0.043	11.186	0.002	0.002	0.000	0.000	0.000	0.000
358	A	390	HIS	0	-0.037	-0.006	14.160	-0.033	-0.033	0.000	0.000	0.000	0.000
359	A	391	GLU	-1	-0.943	-0.973	13.240	-0.088	-0.088	0.000	0.000	0.000	0.000
360	A	392	PRO	0	-0.016	-0.009	12.665	0.008	0.008	0.000	0.000	0.000	0.000
361	A	393	SER	0	-0.004	0.000	15.604	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	394	ALA	0	0.019	-0.010	18.749	0.009	0.009	0.000	0.000	0.000	0.000
363	A	395	PHE	0	-0.027	-0.012	22.207	0.006	0.006	0.000	0.000	0.000	0.000
364	A	396	ASN	0	-0.012	-0.004	17.970	0.013	0.013	0.000	0.000	0.000	0.000
365	A	397	ASP	-1	-0.956	-0.977	20.882	0.098	0.098	0.000	0.000	0.000	0.000
366	A	398	PHE	0	-0.065	-0.046	16.437	0.016	0.016	0.000	0.000	0.000	0.000
367	A	399	GLN	0	0.005	0.027	16.438	0.037	0.037	0.000	0.000	0.000	0.000
368	A	400	ARG	1	0.784	0.919	13.414	0.061	0.061	0.000	0.000	0.000	0.000
369	A	401	PRO	0	0.033	0.028	14.792	0.035	0.035	0.000	0.000	0.000	0.000
370	A	402	ALA	0	-0.038	-0.006	12.009	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	403	ILE	0	0.022	0.005	8.753	-0.040	-0.040	0.000	0.000	0.000	0.000
372	A	404	TYR	0	-0.001	0.037	10.343	0.001	0.001	0.000	0.000	0.000	0.000
373	A	405	PHE	0	0.016	-0.010	6.900	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	406	MET	0	-0.037	0.008	12.298	0.045	0.045	0.000	0.000	0.000	0.000
375	A	407	MET	0	-0.013	-0.018	14.663	-0.034	-0.034	0.000	0.000	0.000	0.000
376	A	408	SER	0	0.082	0.059	17.632	0.018	0.018	0.000	0.000	0.000	0.000
377	A	409	PHE	0	0.008	-0.020	20.617	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.034	0.002	22.166	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	411	ASP	-1	-0.826	-0.908	20.218	-0.241	-0.241	0.000	0.000	0.000	0.000
380	A	412	TRP	0	0.018	-0.006	16.392	0.006	0.006	0.000	0.000	0.000	0.000
381	A	413	TYR	0	-0.045	-0.031	19.619	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	414	GLU	-1	-0.861	-0.926	22.933	-0.197	-0.197	0.000	0.000	0.000	0.000
383	A	415	MET	0	-0.070	-0.024	15.478	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	416	GLN	0	-0.065	-0.044	19.771	0.011	0.011	0.000	0.000	0.000	0.000
385	A	417	ASP	-1	-1.001	-0.993	21.181	-0.180	-0.180	0.000	0.000	0.000	0.000
386	A	418	ALA	0	-0.011	0.011	22.047	0.009	0.009	0.000	0.000	0.000	0.000
387	A	419	GLY	0	-0.008	-0.005	21.568	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	420	ILE	0	0.066	0.035	15.736	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	421	THR	0	-0.034	-0.025	15.330	-0.054	-0.054	0.000	0.000	0.000	0.000
390	A	422	SER	0	-0.105	-0.048	15.374	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	423	ASP	-1	-0.878	-0.927	15.373	-0.394	-0.394	0.000	0.000	0.000	0.000
392	A	424	ALA	0	-0.057	-0.040	12.995	-0.073	-0.073	0.000	0.000	0.000	0.000
393	A	425	MET	0	-0.011	0.029	8.822	-0.096	-0.096	0.000	0.000	0.000	0.000
394	A	426	MET	0	-0.002	-0.003	9.645	-0.254	-0.254	0.000	0.000	0.000	0.000
395	A	427	LYS	1	0.907	0.955	5.580	1.624	1.624	0.000	0.000	0.000	0.000
396	A	428	ASN	0	-0.027	-0.008	4.385	0.022	0.262	-0.001	-0.050	-0.189	0.000
397	A	429	PHE	0	-0.024	-0.005	6.391	-0.545	-0.545	0.000	0.000	0.000	0.000
398	A	430	PHE	0	-0.057	-0.026	6.460	0.369	0.369	0.000	0.000	0.000	0.000
399	A	431	PHE	0	0.060	0.019	10.822	0.005	0.005	0.000	0.000	0.000	0.000
400	A	432	ALA	0	0.013	-0.004	14.054	0.058	0.058	0.000	0.000	0.000	0.000
401	A	433	PRO	0	-0.003	0.006	16.499	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	434	SER	0	0.014	0.029	18.265	0.016	0.016	0.000	0.000	0.000	0.000
403	A	435	CYS	0	-0.074	-0.028	18.863	0.023	0.023	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)