FMO DATABASE

FMODB ID: VK2L1

Calculation Name: 1WS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WS9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SGZ2

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6153904.105678
FMO2-HF: Nuclear repulsion	6011368.902933
FMO2-HF: Total energy	-142535.202745
FMO2-MP2: Total energy	-142960.886466

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-8.036	-4.463	0.917	-2.185	-2.305	-0.003

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	TRP	0	-0.007	-0.020	3.788	-0.667	0.523	-0.004	-0.655	-0.531	0.004
4	A	5	PHE	0	-0.011	-0.003	5.975	0.235	0.235	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.918	-0.963	3.013	-4.045	-2.113	0.230	-1.157	-1.006	-0.010
6	A	7	GLU	-1	-0.801	-0.859	4.607	-0.707	-0.732	-0.001	-0.013	0.039	0.000
7	A	8	GLY	0	0.052	0.018	2.459	-0.482	0.070	0.673	-0.647	-0.577	0.003
8	A	9	ALA	0	0.009	-0.011	3.168	-1.231	-1.307	0.019	0.287	-0.230	0.000
9	A	10	GLU	-1	-0.900	-0.959	5.873	0.159	0.159	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.733	-0.830	5.535	-1.842	-1.842	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.854	0.914	7.384	-0.764	-0.764	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.027	-0.012	9.172	-0.402	-0.402	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.035	0.035	11.211	-0.129	-0.129	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.002	-0.021	9.940	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.045	-0.007	12.634	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.016	-0.007	14.269	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.022	0.024	16.311	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.856	0.883	11.536	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.838	-0.903	18.440	0.160	0.160	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.039	0.031	20.779	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.021	-0.008	19.416	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.824	0.904	21.918	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.021	-0.017	24.186	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.869	-0.926	26.129	0.076	0.076	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.062	-0.024	25.314	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.013	0.010	26.085	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.013	0.003	27.978	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.019	0.012	31.405	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.007	0.002	29.521	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.005	-0.006	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.843	-0.914	34.574	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.817	0.899	29.907	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.824	-0.886	34.099	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.895	0.946	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.021	-0.017	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.016	-0.016	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.057	-0.025	38.318	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.035	0.010	32.645	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.052	0.026	31.395	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.022	-0.001	32.362	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.882	-0.943	32.933	0.043	0.043	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.012	0.010	28.512	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.027	-0.003	28.374	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.956	0.971	28.822	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.858	0.918	27.728	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.004	-0.003	23.014	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.035	-0.013	24.450	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.929	-0.953	26.076	0.090	0.090	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.079	-0.044	21.224	0.020	0.020	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.042	0.024	21.161	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.015	-0.011	20.366	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.039	-0.029	22.139	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.103	0.049	23.401	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.032	0.018	18.650	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.015	-0.010	18.077	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.037	-0.001	20.593	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.029	0.011	21.871	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.844	-0.915	19.988	0.113	0.113	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.063	-0.021	23.515	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.068	-0.075	26.223	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.003	-0.008	26.771	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.037	-0.030	23.775	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.027	-0.017	18.959	0.016	0.016	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.018	0.000	18.489	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.016	-0.004	14.735	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.002	0.004	11.020	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.015	-0.070	14.264	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.750	0.861	5.435	2.422	2.422	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.015	0.012	10.315	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.037	0.008	12.062	0.055	0.055	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.001	-0.001	14.496	0.026	0.026	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.901	0.946	7.117	1.175	1.175	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.022	-0.008	13.786	0.060	0.060	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.002	0.003	16.230	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.819	-0.858	14.959	-0.339	-0.339	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.026	-0.025	16.065	0.024	0.024	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.008	0.000	18.032	0.021	0.021	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.022	-0.010	21.278	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.147	-0.077	20.088	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.019	-0.003	20.429	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.821	-0.914	24.794	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.082	0.043	26.174	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.004	-0.006	27.324	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.019	0.014	26.065	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.026	0.028	23.319	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.007	0.005	24.750	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.038	-0.023	27.218	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.007	0.004	22.241	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.011	23.084	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.012	0.000	24.084	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.017	0.044	26.193	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.051	-0.040	22.791	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.014	-0.027	23.605	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.035	-0.024	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.002	0.012	28.869	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.008	-0.003	26.538	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.052	0.033	26.026	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.021	-0.016	26.761	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.001	-0.006	30.202	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.020	-0.004	23.617	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.068	-0.020	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.003	-0.017	28.698	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.007	0.002	31.987	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.030	-0.039	33.045	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.758	-0.866	31.664	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.056	0.033	34.533	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.012	-0.004	35.689	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.804	0.909	29.535	0.058	0.058	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.907	-0.956	32.000	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.044	-0.013	33.835	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.060	-0.045	33.477	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.012	-0.005	27.520	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.070	0.051	29.356	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.805	0.888	30.653	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.043	-0.020	29.327	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.005	-0.012	25.909	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.002	-0.007	26.430	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.010	-0.004	28.915	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.891	-0.911	30.150	0.016	0.016	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.019	-0.010	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.039	0.018	30.453	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.065	0.017	31.198	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.031	0.000	32.317	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.020	-0.025	32.400	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.031	0.003	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.020	-0.002	34.883	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.028	0.001	37.149	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.698	-0.791	39.158	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.007	-0.002	42.898	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.004	0.015	45.260	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.054	-0.028	42.435	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.058	0.025	39.084	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.014	-0.006	37.072	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.851	-0.908	38.004	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.068	0.032	37.508	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.001	0.007	39.515	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.076	-0.039	41.386	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.036	0.004	40.582	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.870	0.901	44.176	0.063	0.063	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.046	-0.032	44.663	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.821	0.911	46.485	0.034	0.034	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.018	-0.001	46.401	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.837	-0.891	48.461	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.759	0.872	49.902	0.033	0.033	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.018	-0.013	52.011	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.928	-0.969	53.142	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.041	0.024	52.148	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.003	-0.006	49.031	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.035	-0.034	46.938	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.883	0.959	49.449	0.026	0.026	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.000	-0.013	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.053	-0.033	48.492	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.026	0.005	47.699	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.031	-0.010	45.830	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.736	0.864	40.657	0.060	0.060	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.003	-0.018	41.256	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.021	-0.025	37.328	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.013	0.011	36.197	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.011	-0.009	31.210	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.028	-0.035	30.473	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.027	0.013	34.978	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.034	-0.042	38.341	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.028	-0.002	35.328	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.009	0.016	35.650	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.003	0.002	35.809	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.027	-0.009	34.478	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.034	-0.033	35.724	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.040	0.012	33.760	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.052	-0.014	36.803	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.010	0.005	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.019	0.001	40.151	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.816	0.894	43.822	0.063	0.063	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.018	0.009	45.463	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.846	-0.873	47.415	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.013	0.005	48.400	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.021	0.008	47.573	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.044	-0.013	47.414	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.017	-0.021	48.928	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.024	-0.002	48.601	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.888	-0.933	45.823	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.890	0.943	44.240	0.074	0.074	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.880	0.924	43.737	0.084	0.084	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.051	0.032	40.003	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.020	0.026	41.767	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.033	0.014	43.713	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.053	-0.021	40.540	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.040	0.013	40.899	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.007	0.003	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.002	0.008	39.096	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.020	0.010	36.433	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.004	-0.014	38.284	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.053	0.022	36.726	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.784	0.876	40.081	0.013	0.013	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.000	0.007	41.782	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.833	-0.889	45.341	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.818	0.874	48.343	0.011	0.011	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.051	0.032	49.349	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.025	-0.003	42.382	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.826	0.904	47.062	0.027	0.027	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.025	0.006	43.286	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.011	0.006	45.215	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.856	0.916	46.107	0.037	0.037	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.900	0.941	41.063	0.023	0.023	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.845	-0.922	42.292	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.851	-0.917	41.675	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.839	0.931	34.903	0.045	0.045	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.021	-0.005	36.687	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.093	0.032	34.533	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.015	0.003	29.329	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.044	-0.013	33.042	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.002	0.011	33.336	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.061	-0.032	31.832	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.760	-0.867	33.696	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.004	0.012	35.322	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.009	0.011	37.430	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.032	-0.013	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.012	-0.009	39.598	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.003	-0.001	43.959	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.011	-0.004	43.733	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.796	-0.895	48.005	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.812	-0.922	51.678	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.014	0.003	44.835	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.055	-0.007	49.272	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.021	-0.002	44.179	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.057	0.026	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.726	-0.865	45.382	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.931	-0.967	41.842	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.005	0.009	40.895	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.062	-0.014	40.301	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.022	0.002	33.749	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.086	0.042	36.828	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.842	-0.912	37.348	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.905	0.920	40.370	0.046	0.046	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.066	-0.024	43.173	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.808	0.872	38.959	0.074	0.074	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.090	0.051	37.180	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.011	-0.019	36.050	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.005	-0.006	31.076	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.815	-0.919	31.990	-0.118	-0.118	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.008	-0.003	31.199	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.061	-0.032	31.163	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.837	0.920	27.532	0.170	0.170	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.020	0.023	26.613	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.013	-0.013	26.697	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.829	-0.880	24.636	-0.228	-0.228	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.028	0.006	22.150	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.043	0.022	22.120	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.877	0.936	23.692	0.189	0.189	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.006	0.007	17.437	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.027	0.022	19.497	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.014	-0.014	20.864	0.012	0.012	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.010	-0.003	19.890	0.009	0.009	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.021	0.019	17.453	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.032	-0.011	18.847	0.020	0.020	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.033	-0.017	21.948	0.017	0.017	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.023	-0.001	17.085	0.015	0.015	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.023	0.019	19.629	0.011	0.011	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.032	-0.021	20.455	0.022	0.022	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.021	0.004	23.327	0.014	0.014	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.019	-0.007	18.233	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.025	0.025	21.368	0.017	0.017	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.025	-0.024	23.672	0.015	0.015	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.006	0.009	21.028	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.769	-0.856	20.666	-0.072	-0.072	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.022	-0.015	23.681	0.015	0.015	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.020	0.008	27.301	0.009	0.009	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.016	-0.002	22.343	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.009	-0.008	26.278	0.008	0.008	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.006	-0.004	27.661	0.006	0.006	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.006	-0.013	29.700	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.911	0.958	26.478	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.001	0.001	30.516	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.899	0.969	33.348	0.018	0.018	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.893	-0.954	35.862	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.071	-0.043	38.454	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.050	-0.042	40.658	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.014	-0.001	42.213	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.925	0.970	37.184	0.027	0.027	0.000	0.000	0.000	0.000
279	A	280	PRO	0	0.072	0.048	33.304	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.006	-0.012	33.716	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.020	0.003	29.795	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.921	-0.954	31.359	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.009	0.005	33.587	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.858	-0.928	32.792	-0.085	-0.085	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.043	-0.013	33.064	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.032	-0.029	31.186	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.044	0.003	29.018	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.008	-0.002	28.040	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.870	0.942	28.360	0.083	0.083	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.026	-0.017	25.746	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.009	0.002	23.911	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.885	-0.928	23.534	-0.174	-0.174	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.031	0.012	24.265	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.004	-0.003	20.047	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.045	-0.030	19.448	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.948	-0.977	19.845	-0.263	-0.263	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.012	0.002	19.617	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.841	-0.899	12.874	-0.737	-0.737	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.009	-0.008	15.987	-0.085	-0.085	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.028	-0.024	17.798	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.759	0.837	12.415	0.414	0.414	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.008	-0.001	11.968	-0.100	-0.100	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.025	-0.012	14.212	-0.049	-0.049	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.012	-0.050	13.714	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	306	LEU	0	0.003	0.020	9.703	0.007	0.007	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.891	0.943	12.876	0.517	0.517	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.051	-0.026	14.481	0.030	0.030	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.001	-0.006	13.629	0.048	0.048	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.792	-0.877	9.747	-1.448	-1.448	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.069	-0.037	13.491	0.054	0.054	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.902	0.951	16.984	0.326	0.326	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.741	-0.832	13.672	-0.402	-0.402	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.048	-0.008	14.915	0.035	0.035	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.001	0.001	16.545	0.035	0.035	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.901	0.956	17.336	0.538	0.538	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.009	-0.023	21.080	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.054	0.021	20.329	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.057	-0.039	22.171	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.019	-0.005	24.623	0.012	0.012	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.776	-0.907	19.516	-0.417	-0.417	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.015	0.016	21.245	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.023	-0.010	22.202	0.016	0.016	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.004	-0.017	22.666	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.018	0.025	19.447	0.008	0.008	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.823	0.919	21.201	0.190	0.190	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.030	-0.008	23.778	0.022	0.022	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.011	-0.010	21.818	0.018	0.018	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.049	0.031	20.882	0.013	0.013	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.039	-0.032	22.750	0.026	0.026	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.826	-0.863	26.103	-0.138	-0.138	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.063	0.037	23.819	0.015	0.015	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.012	0.012	23.830	0.014	0.014	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.034	-0.015	25.443	0.020	0.020	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.872	0.943	28.663	0.164	0.164	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.026	0.010	25.747	0.012	0.012	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.065	-0.041	27.204	0.015	0.015	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.915	-0.950	29.359	-0.080	-0.080	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.750	-0.863	29.863	-0.101	-0.101	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.031	-0.009	28.962	0.009	0.009	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.034	-0.011	30.976	0.011	0.011	0.000	0.000	0.000	0.000
341	A	342	GLN	0	-0.027	-0.009	34.489	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.033	-0.027	30.273	0.006	0.006	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.018	-0.003	32.048	0.006	0.006	0.000	0.000	0.000	0.000
344	A	345	GLY	0	-0.007	0.006	35.591	0.006	0.006	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.001	-0.010	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.009	-0.014	37.637	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.035	0.019	36.061	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.046	-0.028	36.905	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.042	-0.009	39.305	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.875	0.915	37.890	0.031	0.031	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.953	-0.957	37.537	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.026	-0.016	34.431	0.004	0.004	0.000	0.000	0.000	0.000
353	A	354	PRO	0	0.005	0.003	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.021	0.012	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.693	-0.817	31.889	-0.046	-0.046	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.859	0.940	28.053	0.031	0.031	0.000	0.000	0.000	0.000
357	A	358	TYR	0	0.021	0.013	26.819	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	TRP	0	0.009	-0.002	29.588	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.692	0.790	31.659	0.037	0.037	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.840	-0.930	29.104	-0.058	-0.058	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.034	0.009	27.568	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.903	0.973	28.844	0.091	0.091	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.031	0.014	31.098	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.015	-0.004	25.902	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.845	0.901	28.491	0.129	0.129	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.092	-0.058	30.657	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	GLY	0	0.020	0.012	31.337	0.002	0.002	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.831	-0.935	27.246	-0.163	-0.163	0.000	0.000	0.000	0.000
369	A	370	GLY	0	-0.009	0.000	29.576	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.024	0.006	30.862	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.064	-0.008	30.858	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.868	-0.935	31.882	-0.144	-0.144	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.016	-0.008	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.023	0.009	27.489	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.896	0.952	30.493	0.146	0.146	0.000	0.000	0.000	0.000
376	A	377	LEU	0	-0.022	0.006	32.164	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.040	-0.020	29.427	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.022	-0.013	27.163	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.016	0.007	29.891	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.902	0.946	33.001	0.159	0.159	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.857	0.914	28.200	0.219	0.219	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.004	-0.011	27.784	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.011	-0.012	31.324	0.003	0.003	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.833	-0.890	33.175	-0.175	-0.175	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.051	-0.012	30.457	0.003	0.003	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.053	-0.007	32.461	0.000	0.000	0.000	0.000	0.000	0.000

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