FMO DATABASE

FMODB ID: YV342

Calculation Name: 3AFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AFE

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJA1

Base Structure: X-ray

Registration Date: 2023-09-24

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	388
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6484510.428779
FMO2-HF: Nuclear repulsion	6336378.128034
FMO2-HF: Total energy	-148132.300745
FMO2-MP2: Total energy	-148569.056724

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-195.845	-190.214	20.336	-9.595	-16.373	-0.108

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.953

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	9	ALA	0	0.069	0.013	3.337	-6.372	-3.443	0.050	-1.537	-1.442	0.004
4	A	10	GLN	0	0.017	0.003	5.745	-1.027	-1.027	0.000	0.000	0.000	0.000
5	A	11	SER	0	-0.065	-0.023	3.095	-3.342	-2.214	0.126	-0.467	-0.787	-0.002
6	A	12	VAL	0	0.006	0.002	2.403	-2.341	-1.393	1.732	-0.587	-2.093	-0.006
7	A	13	LEU	0	-0.024	-0.008	4.551	2.890	2.995	-0.001	-0.015	-0.089	0.000
8	A	14	ALA	0	0.020	0.009	7.849	1.829	1.829	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.017	-0.005	4.756	2.063	2.139	-0.001	-0.003	-0.071	0.000
10	A	16	ILE	0	0.004	-0.007	6.656	2.446	2.446	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.819	-0.906	9.128	-21.097	-21.097	0.000	0.000	0.000	0.000
12	A	18	ASN	0	-0.102	-0.063	9.350	3.466	3.466	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.044	0.036	7.763	1.230	1.230	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.054	-0.011	11.585	1.778	1.778	0.000	0.000	0.000	0.000
15	A	21	PRO	0	-0.029	-0.027	14.582	1.364	1.364	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.790	-0.880	12.162	-22.519	-22.519	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.019	-0.016	12.303	0.933	0.933	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.837	0.914	16.537	15.460	15.460	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.872	-0.919	19.481	-13.598	-13.598	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.730	0.829	13.442	20.671	20.671	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.012	0.019	20.136	0.507	0.507	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.044	-0.029	21.956	0.243	0.243	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.052	0.020	22.254	0.290	0.290	0.000	0.000	0.000	0.000
24	A	30	THR	0	-0.009	-0.016	19.590	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.771	-0.838	22.024	-11.077	-11.077	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.867	-0.922	25.466	-10.742	-10.742	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.054	-0.028	21.141	0.314	0.314	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.731	0.843	24.851	10.868	10.868	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.850	0.902	19.701	14.583	14.583	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.025	0.022	14.820	0.021	0.021	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.030	0.016	16.883	0.068	0.068	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.798	-0.889	15.493	-17.222	-17.222	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.865	-0.900	13.502	-19.758	-19.758	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.021	0.002	12.069	-1.799	-1.799	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.001	0.003	11.164	-2.132	-2.132	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.876	0.921	8.160	29.216	29.216	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.031	0.021	7.492	-4.373	-4.373	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.002	-0.009	6.493	-5.601	-5.601	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.806	-0.885	5.674	-37.403	-37.403	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.860	-0.901	3.313	-52.388	-50.805	0.014	-0.860	-0.737	-0.006
41	A	47	VAL	0	-0.044	-0.022	1.796	-46.144	-47.809	13.124	-6.233	-5.227	-0.082
42	A	48	GLY	0	0.036	0.011	2.528	-11.732	-10.526	4.245	-1.778	-3.674	-0.012
43	A	49	PHE	0	-0.011	0.013	3.170	9.196	7.078	0.282	2.389	-0.554	-0.001
44	A	50	PHE	0	0.009	-0.008	6.665	3.043	3.043	0.000	0.000	0.000	0.000
45	A	51	THR	0	0.012	0.002	3.759	0.789	1.350	0.006	-0.175	-0.392	-0.001
46	A	52	LEU	0	-0.035	-0.001	6.058	3.083	3.083	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.021	0.002	7.217	1.761	1.761	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.007	0.021	8.602	-0.452	-0.452	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.016	-0.002	9.842	-1.506	-1.506	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.013	0.001	9.465	-1.474	-1.474	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.086	-0.047	10.476	-0.314	-0.314	0.000	0.000	0.000	0.000
52	A	58	TRP	0	-0.013	-0.008	11.308	0.577	0.577	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.003	0.002	7.721	-1.391	-1.391	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.027	-0.008	5.917	-5.580	-5.580	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.031	-0.035	2.406	-0.137	0.741	0.759	-0.329	-1.307	-0.002
56	A	62	GLN	0	-0.049	-0.012	6.442	2.648	2.648	0.000	0.000	0.000	0.000
57	A	63	CYS	0	-0.048	-0.022	7.901	1.450	1.450	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.840	-0.929	9.978	-16.816	-16.816	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.041	0.013	12.328	-1.198	-1.198	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.005	-0.002	14.637	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.008	-0.011	9.776	0.050	0.050	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.013	0.020	10.297	-0.981	-0.981	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.031	-0.005	12.013	0.077	0.077	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.784	-0.840	14.062	-16.931	-16.931	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.016	0.011	10.755	0.328	0.328	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.015	-0.003	12.721	0.453	0.453	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.793	0.889	15.096	16.900	16.900	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.800	0.861	13.285	21.848	21.848	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.042	0.038	11.918	0.861	0.861	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.009	-0.002	16.040	0.825	0.825	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.134	-0.067	18.983	0.989	0.989	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.062	-0.035	16.735	0.631	0.631	0.000	0.000	0.000	0.000
73	A	79	CYM	-1	-0.768	-0.766	18.449	-15.161	-15.161	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.038	0.013	19.505	-0.614	-0.614	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.012	-0.028	21.025	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.007	-0.119	15.071	-0.433	-0.433	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.018	0.003	16.372	-1.094	-1.094	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.013	-0.019	17.260	-0.353	-0.353	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.010	0.012	16.086	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.020	-0.014	13.075	-0.963	-0.963	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.015	-0.039	14.095	-0.975	-0.975	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.029	-0.011	15.920	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.039	0.012	13.568	0.004	0.004	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.010	0.003	12.129	-0.738	-0.738	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.016	-0.013	12.885	-0.262	-0.262	0.000	0.000	0.000	0.000
86	A	92	HIS	0	-0.033	-0.018	15.602	1.364	1.364	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.028	0.006	10.135	2.274	2.274	0.000	0.000	0.000	0.000
88	A	94	TRP	0	-0.020	-0.014	13.848	0.158	0.158	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.021	-0.015	15.213	0.499	0.499	0.000	0.000	0.000	0.000
90	A	96	LEU	0	0.020	0.003	16.141	0.960	0.960	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.016	0.018	15.602	0.436	0.436	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.017	0.000	17.631	0.627	0.627	0.000	0.000	0.000	0.000
93	A	99	PHE	0	-0.014	-0.011	21.043	0.872	0.872	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.846	-0.934	21.890	-12.414	-12.414	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.059	0.051	18.528	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.935	0.967	21.348	10.705	10.705	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.006	-0.004	22.661	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.022	0.026	17.478	-1.206	-1.206	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.869	-0.947	17.891	-16.112	-16.112	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.847	-0.911	19.395	-12.313	-12.313	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.061	-0.022	15.907	0.072	0.072	0.000	0.000	0.000	0.000
102	A	108	TRP	0	-0.060	-0.050	12.987	-0.809	-0.809	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.028	0.028	14.610	-0.872	-0.872	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-1.004	-0.991	16.532	-15.460	-15.460	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.785	-0.868	11.959	-24.258	-24.258	0.000	0.000	0.000	0.000
106	A	112	PRO	0	0.009	0.002	9.289	0.142	0.142	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.090	-0.048	8.518	-1.477	-1.477	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.021	-0.009	9.687	0.748	0.748	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.830	0.905	9.539	25.737	25.737	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.009	0.009	14.562	1.290	1.290	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.016	0.018	17.481	-0.550	-0.550	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.020	-0.030	19.999	0.415	0.415	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.002	0.002	22.984	0.214	0.214	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.017	-0.020	21.488	0.219	0.219	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.004	0.015	27.624	0.296	0.296	0.000	0.000	0.000	0.000
116	A	122	PRO	0	-0.006	-0.010	31.196	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.060	0.001	31.164	0.335	0.335	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.040	0.006	34.751	0.075	0.075	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.056	-0.025	35.343	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.050	0.029	34.882	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.038	-0.014	35.766	0.099	0.099	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.025	-0.020	38.210	-0.132	-0.132	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.013	-0.003	37.847	0.240	0.240	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.894	-0.946	38.791	-7.597	-7.597	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.000	-0.004	36.601	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.039	-0.035	34.235	-0.376	-0.376	0.000	0.000	0.000	0.000
127	A	133	TYR	0	-0.017	0.004	32.257	0.235	0.235	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.004	0.015	34.969	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.005	-0.004	31.769	0.163	0.163	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.046	-0.025	34.943	0.062	0.062	0.000	0.000	0.000	0.000
131	A	137	GLY	0	0.039	0.002	34.461	0.022	0.022	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.046	-0.015	33.636	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.028	0.018	29.475	0.189	0.189	0.000	0.000	0.000	0.000
134	A	140	ASN	0	0.025	-0.001	29.746	-0.485	-0.485	0.000	0.000	0.000	0.000
135	A	141	TRP	0	0.034	0.008	25.568	-0.257	-0.257	0.000	0.000	0.000	0.000
136	A	142	SER	0	-0.004	-0.005	24.154	-0.505	-0.505	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.021	-0.037	21.306	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.016	0.013	18.678	-0.581	-0.581	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.059	-0.018	18.912	-0.399	-0.399	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.879	-0.947	21.070	-12.825	-12.825	0.000	0.000	0.000	0.000
141	A	147	HIS	0	-0.070	-0.040	15.748	-0.644	-0.644	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.035	-0.004	15.772	-1.351	-1.351	0.000	0.000	0.000	0.000
143	A	149	SER	0	0.011	-0.003	16.602	0.822	0.822	0.000	0.000	0.000	0.000
144	A	150	TRP	0	-0.005	0.001	18.392	1.225	1.225	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.002	0.023	20.278	-0.597	-0.597	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.042	0.012	19.210	0.431	0.431	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.000	-0.007	23.962	0.068	0.068	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.012	0.010	27.649	0.080	0.080	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.018	-0.002	29.591	0.268	0.268	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.029	-0.010	33.200	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.021	0.017	34.425	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.032	-0.024	36.844	0.216	0.216	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.911	0.920	40.416	7.043	7.043	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.855	-0.912	43.008	-6.824	-6.824	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.027	0.020	45.431	0.138	0.138	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.935	0.973	44.818	7.026	7.026	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.030	-0.001	39.942	-0.098	-0.098	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.104	-0.045	39.029	0.195	0.195	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.777	-0.856	34.149	-9.347	-9.347	0.000	0.000	0.000	0.000
160	A	166	PHE	0	0.006	-0.008	31.327	0.167	0.167	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.030	0.023	29.693	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.049	-0.022	25.877	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	169	PHE	0	0.013	0.014	27.394	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.011	0.016	21.057	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.015	0.002	24.483	0.375	0.375	0.000	0.000	0.000	0.000
166	A	172	PRO	0	0.074	0.051	22.786	-0.533	-0.533	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.890	0.913	22.026	12.816	12.816	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.010	-0.008	24.055	0.196	0.196	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.941	-0.977	27.018	-10.280	-10.280	0.000	0.000	0.000	0.000
170	A	176	TYR	0	-0.004	0.003	22.405	0.204	0.204	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.826	-0.875	28.213	-9.597	-9.597	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.017	-0.009	23.841	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.783	0.870	28.359	9.283	9.283	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.761	-0.851	29.075	-10.773	-10.773	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.041	-0.029	30.166	0.416	0.416	0.000	0.000	0.000	0.000
176	A	182	TRP	0	-0.056	-0.009	26.000	0.381	0.381	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.039	-0.031	29.549	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.007	0.018	29.055	0.354	0.354	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.007	-0.010	31.973	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.018	0.006	29.274	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.036	-0.014	23.653	0.087	0.087	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.878	0.955	25.407	10.071	10.071	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.115	0.048	22.497	0.047	0.047	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.111	-0.063	21.149	-0.540	-0.540	0.000	0.000	0.000	0.000
185	A	191	GLY	0	0.096	0.051	21.763	-0.416	-0.416	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.043	-0.005	23.618	-0.321	-0.321	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.016	-0.003	25.374	0.939	0.939	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.025	-0.021	27.451	-0.199	-0.199	0.000	0.000	0.000	0.000
189	A	195	LEU	0	0.008	0.025	24.918	0.068	0.068	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.056	-0.031	29.048	0.365	0.365	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.034	0.016	30.142	-0.192	-0.192	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.819	0.895	32.894	8.252	8.252	0.000	0.000	0.000	0.000
193	A	199	ASP	-1	-0.843	-0.913	36.290	-7.858	-7.858	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.039	0.033	30.642	0.048	0.048	0.000	0.000	0.000	0.000
195	A	201	PHE	0	0.006	0.000	32.938	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.011	0.009	28.701	-0.327	-0.327	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.023	0.019	28.750	0.317	0.317	0.000	0.000	0.000	0.000
198	A	204	ARG	1	0.925	0.942	30.202	8.771	8.771	0.000	0.000	0.000	0.000
199	A	205	HIS	0	-0.054	-0.038	25.645	0.406	0.406	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.810	0.894	24.142	11.389	11.389	0.000	0.000	0.000	0.000
201	A	207	PHE	0	-0.018	-0.020	26.840	0.043	0.043	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.018	0.006	23.578	0.062	0.062	0.000	0.000	0.000	0.000
203	A	209	SER	0	-0.036	-0.035	27.442	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	210	TYR	0	0.060	-0.013	26.418	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.855	0.919	29.415	8.823	8.823	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.049	0.018	29.083	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.031	0.004	23.053	-0.153	-0.153	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.071	-0.036	26.574	-0.153	-0.153	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.861	-0.906	29.230	-9.170	-9.170	0.000	0.000	0.000	0.000
210	A	216	HIS	0	-0.010	-0.001	25.096	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.005	-0.006	27.215	-0.145	-0.145	0.000	0.000	0.000	0.000
212	A	218	ALA	0	-0.032	-0.010	24.625	0.097	0.097	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.061	0.024	24.824	-0.258	-0.258	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.014	0.020	21.316	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.017	-0.019	20.691	-0.604	-0.604	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.072	-0.023	22.204	0.042	0.042	0.000	0.000	0.000	0.000
217	A	223	THR	0	-0.053	-0.029	19.337	0.144	0.144	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.029	-0.016	16.481	-1.232	-1.232	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.001	-0.016	17.798	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.019	0.014	14.558	0.551	0.551	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.066	0.021	15.952	0.380	0.380	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.071	0.033	13.324	0.895	0.895	0.000	0.000	0.000	0.000
223	A	229	TYR	0	-0.026	-0.026	12.713	0.325	0.325	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.867	0.945	18.506	14.814	14.814	0.000	0.000	0.000	0.000
225	A	231	MET	0	-0.027	0.005	18.355	0.656	0.656	0.000	0.000	0.000	0.000
226	A	232	PRO	0	0.007	0.007	21.474	0.052	0.052	0.000	0.000	0.000	0.000
227	A	233	TRP	0	0.055	0.027	20.795	-0.381	-0.381	0.000	0.000	0.000	0.000
228	A	234	GLY	0	-0.013	-0.037	24.447	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.041	-0.040	22.941	0.430	0.430	0.000	0.000	0.000	0.000
230	A	236	MET	0	0.008	0.021	17.350	-0.424	-0.424	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.008	0.007	20.505	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	238	PRO	0	0.000	-0.021	22.345	-0.169	-0.169	0.000	0.000	0.000	0.000
233	A	239	THR	0	-0.002	-0.006	19.843	0.191	0.191	0.000	0.000	0.000	0.000
234	A	240	THR	0	0.003	0.018	18.294	-0.638	-0.638	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.054	-0.004	19.849	-0.217	-0.217	0.000	0.000	0.000	0.000
236	A	242	SER	0	0.003	-0.009	23.099	0.198	0.198	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.004	0.005	19.024	0.190	0.190	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.037	0.015	18.904	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.014	0.001	20.871	0.270	0.270	0.000	0.000	0.000	0.000
240	A	246	VAL	0	0.011	-0.002	22.864	0.316	0.316	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.016	0.001	20.924	0.133	0.133	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.030	0.004	21.815	0.401	0.401	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.017	-0.002	24.510	0.435	0.435	0.000	0.000	0.000	0.000
244	A	250	TYR	0	0.018	0.000	23.131	0.212	0.212	0.000	0.000	0.000	0.000
245	A	251	GLY	0	0.055	0.037	24.143	0.142	0.142	0.000	0.000	0.000	0.000
246	A	252	ALA	0	-0.046	-0.027	24.667	0.376	0.376	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.022	-0.016	27.962	0.410	0.410	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.016	0.013	25.582	0.392	0.392	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.043	0.023	27.568	0.373	0.373	0.000	0.000	0.000	0.000
250	A	256	HIS	0	0.009	0.008	29.030	0.443	0.443	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.025	-0.017	30.674	0.401	0.401	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.940	-0.966	26.669	-11.396	-11.396	0.000	0.000	0.000	0.000
253	A	259	HIS	0	-0.019	-0.009	31.449	0.177	0.177	0.000	0.000	0.000	0.000
254	A	260	GLN	0	0.011	-0.022	34.223	0.552	0.552	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.019	0.003	35.332	0.281	0.281	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.806	0.918	34.134	9.345	9.345	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.872	0.935	38.231	7.848	7.848	0.000	0.000	0.000	0.000
258	A	264	VAL	0	0.011	-0.005	39.935	0.207	0.207	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.963	0.976	34.664	8.949	8.949	0.000	0.000	0.000	0.000
260	A	266	ALA	0	-0.015	0.003	41.296	0.140	0.140	0.000	0.000	0.000	0.000
261	A	267	ALA	0	-0.013	-0.007	43.708	0.181	0.181	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.018	-0.005	44.002	0.150	0.150	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.034	0.017	46.125	0.078	0.078	0.000	0.000	0.000	0.000
264	A	270	GLY	0	0.048	0.009	48.034	0.126	0.126	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.930	-0.955	49.062	-6.113	-6.113	0.000	0.000	0.000	0.000
266	A	272	LYS	1	0.880	0.936	51.287	6.282	6.282	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.038	-0.006	50.191	0.045	0.045	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.893	0.950	49.124	6.189	6.189	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.764	-0.862	46.698	-7.151	-7.151	0.000	0.000	0.000	0.000
270	A	276	ASP	-1	-0.826	-0.911	43.954	-7.298	-7.298	0.000	0.000	0.000	0.000
271	A	277	PRO	0	0.022	-0.008	43.989	-0.205	-0.205	0.000	0.000	0.000	0.000
272	A	278	PHE	0	0.040	0.022	43.803	-0.130	-0.130	0.000	0.000	0.000	0.000
273	A	279	ALA	0	-0.010	-0.006	40.193	-0.182	-0.182	0.000	0.000	0.000	0.000
274	A	280	LYS	1	0.808	0.888	39.460	7.070	7.070	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.028	0.017	39.007	-0.206	-0.206	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.829	0.914	38.179	7.721	7.721	0.000	0.000	0.000	0.000
277	A	283	ILE	0	-0.011	-0.004	34.124	-0.245	-0.245	0.000	0.000	0.000	0.000
278	A	284	ALA	0	0.007	-0.002	34.578	-0.308	-0.308	0.000	0.000	0.000	0.000
279	A	285	GLU	-1	-0.894	-0.938	35.249	-8.216	-8.216	0.000	0.000	0.000	0.000
280	A	286	ALA	0	0.021	0.011	33.155	-0.211	-0.211	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.010	-0.006	30.668	-0.346	-0.346	0.000	0.000	0.000	0.000
282	A	288	SER	0	0.012	0.004	30.468	-0.266	-0.266	0.000	0.000	0.000	0.000
283	A	289	ASP	-1	-0.859	-0.922	32.008	-9.203	-9.203	0.000	0.000	0.000	0.000
284	A	290	ILE	0	-0.010	-0.014	26.585	-0.200	-0.200	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.828	-0.889	26.906	-11.635	-11.635	0.000	0.000	0.000	0.000
286	A	292	ALA	0	-0.033	-0.016	27.494	-0.230	-0.230	0.000	0.000	0.000	0.000
287	A	293	ALA	0	-0.056	-0.027	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	294	TRP	0	0.040	0.011	18.208	0.027	0.027	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.851	0.899	24.146	10.809	10.809	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.013	0.014	25.479	0.015	0.015	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.031	0.007	22.568	0.047	0.047	0.000	0.000	0.000	0.000
292	A	298	ILE	0	0.006	0.011	17.886	-0.248	-0.248	0.000	0.000	0.000	0.000
293	A	299	GLY	0	0.032	0.037	21.650	-0.252	-0.252	0.000	0.000	0.000	0.000
294	A	300	ASN	0	-0.029	-0.040	24.153	0.223	0.223	0.000	0.000	0.000	0.000
295	A	301	VAL	0	0.045	0.020	18.747	0.022	0.022	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.008	-0.022	20.223	-0.561	-0.561	0.000	0.000	0.000	0.000
297	A	303	ASP	-1	-0.874	-0.932	21.234	-11.205	-11.205	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.832	-0.925	22.539	-12.311	-12.311	0.000	0.000	0.000	0.000
299	A	305	TYR	0	0.043	0.007	13.945	0.058	0.058	0.000	0.000	0.000	0.000
300	A	306	ALA	0	-0.007	0.002	20.070	-0.132	-0.132	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.067	-0.030	21.753	0.322	0.322	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.011	0.011	20.759	0.153	0.153	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.035	-0.015	18.567	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.058	-0.019	20.205	0.078	0.078	0.000	0.000	0.000	0.000
305	A	311	GLY	0	-0.017	-0.004	23.168	0.476	0.476	0.000	0.000	0.000	0.000
306	A	312	LYS	1	0.871	0.938	24.898	10.429	10.429	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.887	-0.948	26.014	-10.026	-10.026	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.028	-0.013	23.758	0.050	0.050	0.000	0.000	0.000	0.000
309	A	315	PRO	0	0.003	-0.002	28.337	0.202	0.202	0.000	0.000	0.000	0.000
310	A	316	PHE	0	0.018	0.000	31.016	-0.239	-0.239	0.000	0.000	0.000	0.000
311	A	317	GLU	-1	-0.749	-0.850	32.317	-9.558	-9.558	0.000	0.000	0.000	0.000
312	A	318	LEU	0	-0.019	0.022	26.291	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	319	ARG	1	0.954	0.969	27.967	10.123	10.123	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.018	-0.002	29.771	-0.084	-0.084	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.720	0.815	29.114	10.062	10.062	0.000	0.000	0.000	0.000
316	A	322	ALA	0	0.040	0.021	26.680	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	323	ARG	1	0.857	0.931	28.505	10.245	10.245	0.000	0.000	0.000	0.000
318	A	324	ARG	1	0.809	0.893	30.227	9.205	9.205	0.000	0.000	0.000	0.000
319	A	325	ASP	-1	-0.760	-0.857	29.253	-9.839	-9.839	0.000	0.000	0.000	0.000
320	A	326	GLN	0	0.025	0.002	25.518	0.186	0.186	0.000	0.000	0.000	0.000
321	A	327	VAL	0	-0.025	0.001	27.929	-0.085	-0.085	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.899	0.943	30.708	8.866	8.866	0.000	0.000	0.000	0.000
323	A	329	ALA	0	0.002	0.013	26.761	0.124	0.124	0.000	0.000	0.000	0.000
324	A	330	THR	0	0.025	0.012	27.873	-0.226	-0.226	0.000	0.000	0.000	0.000
325	A	331	GLY	0	-0.010	-0.001	29.115	0.114	0.114	0.000	0.000	0.000	0.000
326	A	332	ARG	1	0.846	0.918	31.076	10.000	10.000	0.000	0.000	0.000	0.000
327	A	333	SER	0	-0.004	0.003	27.728	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.006	0.003	29.821	0.084	0.084	0.000	0.000	0.000	0.000
329	A	335	ALA	0	0.037	0.025	32.076	0.151	0.151	0.000	0.000	0.000	0.000
330	A	336	SER	0	-0.043	-0.017	31.568	0.321	0.321	0.000	0.000	0.000	0.000
331	A	337	ILE	0	0.008	0.001	28.195	0.157	0.157	0.000	0.000	0.000	0.000
332	A	338	ASP	-1	-0.806	-0.884	32.472	-8.911	-8.911	0.000	0.000	0.000	0.000
333	A	339	ARG	1	0.794	0.864	35.473	8.938	8.938	0.000	0.000	0.000	0.000
334	A	340	LEU	0	-0.009	0.000	31.315	0.155	0.155	0.000	0.000	0.000	0.000
335	A	341	PHE	0	-0.010	-0.008	34.215	0.034	0.034	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.841	-0.898	35.617	-7.665	-7.665	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.004	-0.004	38.234	0.155	0.155	0.000	0.000	0.000	0.000
338	A	344	SER	0	-0.029	-0.008	35.022	0.030	0.030	0.000	0.000	0.000	0.000
339	A	345	GLY	0	-0.006	0.008	37.297	0.018	0.018	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.025	-0.004	39.060	-0.149	-0.149	0.000	0.000	0.000	0.000
341	A	347	THR	0	-0.017	-0.014	36.586	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	348	ALA	0	-0.010	-0.003	34.695	-0.264	-0.264	0.000	0.000	0.000	0.000
343	A	349	LEU	0	-0.016	-0.018	34.588	-0.218	-0.218	0.000	0.000	0.000	0.000
344	A	350	SER	0	-0.041	-0.029	34.367	0.107	0.107	0.000	0.000	0.000	0.000
345	A	351	ASN	0	0.019	0.007	32.426	-0.283	-0.283	0.000	0.000	0.000	0.000
346	A	352	GLU	-1	-0.807	-0.889	29.530	-9.849	-9.849	0.000	0.000	0.000	0.000
347	A	353	ALA	0	-0.033	-0.009	29.107	-0.336	-0.336	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.003	-0.012	25.840	0.033	0.033	0.000	0.000	0.000	0.000
349	A	355	ILE	0	-0.004	0.007	27.849	-0.132	-0.132	0.000	0.000	0.000	0.000
350	A	356	GLN	0	0.052	0.040	30.158	-0.072	-0.072	0.000	0.000	0.000	0.000
351	A	357	ARG	1	0.887	0.943	24.624	12.000	12.000	0.000	0.000	0.000	0.000
352	A	358	PHE	0	0.010	0.005	22.767	0.070	0.070	0.000	0.000	0.000	0.000
353	A	359	TRP	0	-0.033	-0.026	27.634	0.011	0.011	0.000	0.000	0.000	0.000
354	A	360	ARG	1	0.725	0.817	29.147	10.738	10.738	0.000	0.000	0.000	0.000
355	A	361	ASP	-1	-0.758	-0.880	24.780	-12.426	-12.426	0.000	0.000	0.000	0.000
356	A	362	ALA	0	0.029	0.009	27.699	-0.082	-0.082	0.000	0.000	0.000	0.000
357	A	363	HIS	1	0.749	0.854	28.636	9.553	9.553	0.000	0.000	0.000	0.000
358	A	364	ALA	0	-0.010	0.013	28.900	0.250	0.250	0.000	0.000	0.000	0.000
359	A	365	GLY	0	0.088	0.026	27.358	0.059	0.059	0.000	0.000	0.000	0.000
360	A	366	ARG	1	0.829	0.906	28.086	9.348	9.348	0.000	0.000	0.000	0.000
361	A	367	VAL	0	-0.029	-0.009	30.947	0.217	0.217	0.000	0.000	0.000	0.000
362	A	368	HIS	0	0.060	0.051	25.637	0.430	0.430	0.000	0.000	0.000	0.000
363	A	369	ALA	0	0.061	0.020	29.732	0.138	0.138	0.000	0.000	0.000	0.000
364	A	370	ALA	0	0.022	0.013	26.894	0.221	0.221	0.000	0.000	0.000	0.000
365	A	371	ASN	0	-0.024	-0.007	27.193	-0.146	-0.146	0.000	0.000	0.000	0.000
366	A	372	ASP	-1	-0.853	-0.922	30.088	-8.554	-8.554	0.000	0.000	0.000	0.000
367	A	373	PRO	0	0.001	-0.016	33.728	-0.040	-0.040	0.000	0.000	0.000	0.000
368	A	374	GLU	-1	-0.918	-0.936	35.353	-7.572	-7.572	0.000	0.000	0.000	0.000
369	A	375	ARG	1	0.799	0.851	33.272	9.179	9.179	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.028	-0.011	32.718	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	377	TYR	0	-0.009	-0.021	34.569	0.110	0.110	0.000	0.000	0.000	0.000
372	A	378	VAL	0	0.035	0.031	37.675	0.135	0.135	0.000	0.000	0.000	0.000
373	A	379	ILE	0	-0.019	0.003	34.364	0.078	0.078	0.000	0.000	0.000	0.000
374	A	380	PHE	0	0.019	-0.001	35.725	0.033	0.033	0.000	0.000	0.000	0.000
375	A	381	GLY	0	0.019	0.008	37.451	0.111	0.111	0.000	0.000	0.000	0.000
376	A	382	ASN	0	-0.037	-0.037	40.434	0.224	0.224	0.000	0.000	0.000	0.000
377	A	383	HIS	0	-0.045	-0.030	37.600	0.045	0.045	0.000	0.000	0.000	0.000
378	A	384	GLU	-1	-0.885	-0.939	39.106	-7.906	-7.906	0.000	0.000	0.000	0.000
379	A	385	PHE	0	-0.078	-0.037	41.861	0.187	0.187	0.000	0.000	0.000	0.000
380	A	386	GLY	0	-0.008	0.005	43.421	0.171	0.171	0.000	0.000	0.000	0.000
381	A	387	LEU	0	-0.056	-0.016	44.029	0.106	0.106	0.000	0.000	0.000	0.000
382	A	388	PRO	0	-0.001	-0.014	42.378	-0.180	-0.180	0.000	0.000	0.000	0.000
383	A	389	PRO	0	-0.002	0.001	37.168	-0.027	-0.027	0.000	0.000	0.000	0.000
384	A	390	GLY	0	0.025	0.019	37.792	0.173	0.173	0.000	0.000	0.000	0.000
385	A	391	ASP	-1	-0.814	-0.878	35.402	-8.867	-8.867	0.000	0.000	0.000	0.000
386	A	392	THR	0	-0.027	-0.007	32.825	-0.061	-0.061	0.000	0.000	0.000	0.000
387	A	393	MET	0	-0.031	0.007	28.385	-0.357	-0.357	0.000	0.000	0.000	0.000
388	A	394	VAL	0	0.038	0.041	26.912	0.119	0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)