FMO DATABASE

FMODB ID: QVKGY

Calculation Name: 4OGG-B-Xray372

Preferred Name:

Target Type:

Ligand Name: s-[(r)-carboxy(hydroxy)methyl]-l-cysteine

ligand 3-letter code: CGV

PDB ID: 4OGG

Chain ID: B

ChEMBL ID:

UniProt ID: Q9M8R4

Base Structure: X-ray

Registration Date: 2023-09-22

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	387
LigandCharge	CGV=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6436053.815026
FMO2-HF: Nuclear repulsion	6287678.379728
FMO2-HF: Total energy	-148375.435298
FMO2-MP2: Total energy	-148802.31886

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(B:3:ASN)

Summations of interaction energy for fragment #1(B:3:ASN)

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.
-1.461	2.761	0.247	-2.045	-2.424	-0.001

Interaction energy analysis for fragmet #1(B:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.002

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	B	5	ARG	1	0.841	0.907	3.653	-0.488	1.994	-0.010	-1.286	-1.186	0.003
4	B	6	THR	0	0.013	0.010	4.084	-0.442	-0.093	0.001	-0.047	-0.303	0.000
5	B	7	VAL	0	-0.030	-0.011	6.124	0.054	0.054	0.000	0.000	0.000	0.000
6	B	8	LEU	0	0.002	0.016	9.517	0.161	0.161	0.000	0.000	0.000	0.000
7	B	9	ILE	0	-0.007	-0.012	12.489	0.002	0.002	0.000	0.000	0.000	0.000
8	B	10	LEU	0	-0.013	-0.013	15.290	0.013	0.013	0.000	0.000	0.000	0.000
9	B	11	CYS	0	-0.014	-0.021	18.511	0.026	0.026	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.055	-0.008	20.590	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	13	ASP	-1	-0.816	-0.920	24.244	0.034	0.034	0.000	0.000	0.000	0.000
12	B	14	TYR	0	-0.056	-0.050	27.063	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	15	MET	0	0.019	0.051	20.766	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	16	GLU	-1	-0.704	-0.855	25.314	0.091	0.091	0.000	0.000	0.000	0.000
15	B	17	ASP	-1	-0.747	-0.837	23.616	0.153	0.153	0.000	0.000	0.000	0.000
16	B	18	TYR	0	-0.011	-0.017	22.300	0.015	0.015	0.000	0.000	0.000	0.000
17	B	19	GLU	-1	-0.815	-0.931	21.153	0.037	0.037	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.015	0.012	18.114	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	21	MET	0	-0.001	0.007	17.355	0.034	0.034	0.000	0.000	0.000	0.000
20	B	22	VAL	0	-0.009	0.003	17.052	0.044	0.044	0.000	0.000	0.000	0.000
21	B	23	PRO	0	-0.019	0.000	15.311	0.031	0.031	0.000	0.000	0.000	0.000
22	B	24	PHE	0	0.013	0.003	11.893	0.024	0.024	0.000	0.000	0.000	0.000
23	B	25	GLN	0	0.045	-0.002	12.058	0.057	0.057	0.000	0.000	0.000	0.000
24	B	26	ALA	0	0.029	0.028	12.676	0.074	0.074	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.018	-0.021	9.935	0.018	0.018	0.000	0.000	0.000	0.000
26	B	28	GLN	0	-0.034	-0.013	8.025	0.222	0.222	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.021	0.006	8.006	0.168	0.168	0.000	0.000	0.000	0.000
28	B	30	PHE	0	-0.099	-0.061	9.303	0.061	0.061	0.000	0.000	0.000	0.000
29	B	31	GLY	0	-0.006	0.001	5.205	-0.025	-0.025	0.000	0.000	0.000	0.000
30	B	32	ILE	0	-0.058	-0.017	3.895	-1.266	-1.181	0.000	-0.084	-0.001	0.000
31	B	33	THR	0	0.003	0.003	2.521	1.396	2.727	0.257	-0.625	-0.963	-0.004
32	B	34	VAL	0	0.013	0.005	4.952	-0.662	-0.687	-0.001	-0.003	0.029	0.000
33	B	35	HIS	0	0.005	0.040	7.949	-0.067	-0.067	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.056	0.021	11.154	-0.096	-0.096	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.024	0.021	14.863	0.002	0.002	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.032	0.018	17.777	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	PRO	0	-0.023	0.007	21.556	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	40	GLY	0	-0.009	-0.018	24.048	0.016	0.016	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.774	0.886	22.972	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	42	LYS	1	0.926	0.948	20.749	0.044	0.044	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.011	0.023	16.326	0.027	0.027	0.000	0.000	0.000	0.000
42	B	44	GLY	0	-0.028	-0.018	18.230	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.849	-0.901	19.979	0.034	0.034	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.009	-0.014	21.532	0.018	0.018	0.000	0.000	0.000	0.000
45	B	47	CYS	0	-0.036	-0.011	23.238	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	48	PRO	0	-0.039	0.006	24.895	0.018	0.018	0.000	0.000	0.000	0.000
47	B	49	THR	0	0.039	-0.003	23.757	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	50	ALA	0	-0.025	-0.018	26.871	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	51	VAL	0	0.014	0.020	28.121	0.005	0.005	0.000	0.000	0.000	0.000
50	B	52	HIS	1	0.759	0.835	29.839	-0.036	-0.036	0.000	0.000	0.000	0.000
51	B	53	ASP	-1	-0.743	-0.874	31.242	0.078	0.078	0.000	0.000	0.000	0.000
52	B	54	PHE	0	0.051	0.033	31.117	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	55	CYS	0	-0.083	-0.054	36.157	0.004	0.004	0.000	0.000	0.000	0.000
54	B	56	GLY	0	0.044	0.025	39.256	0.000	0.000	0.000	0.000	0.000	0.000
55	B	57	HIS	0	-0.006	0.016	40.830	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	58	GLN	0	-0.042	-0.033	41.508	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	59	THR	0	0.006	0.006	38.023	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	60	TYR	0	-0.043	-0.007	34.169	0.004	0.004	0.000	0.000	0.000	0.000
59	B	61	PHE	0	-0.008	-0.007	36.423	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.763	-0.862	32.870	0.031	0.031	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.041	-0.001	33.606	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	ARG	1	0.897	0.939	29.743	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.034	0.004	28.094	0.004	0.004	0.000	0.000	0.000	0.000
64	B	66	HIS	1	0.746	0.845	24.431	-0.184	-0.184	0.000	0.000	0.000	0.000
65	B	67	ASN	0	0.017	0.035	25.568	-0.027	-0.027	0.000	0.000	0.000	0.000
66	B	68	PHE	0	0.019	-0.001	16.195	0.020	0.020	0.000	0.000	0.000	0.000
67	B	69	THR	0	-0.012	-0.009	18.912	-0.032	-0.032	0.000	0.000	0.000	0.000
68	B	70	LEU	0	-0.018	-0.003	17.445	0.040	0.040	0.000	0.000	0.000	0.000
69	B	71	ASN	0	-0.003	0.001	11.230	-0.108	-0.108	0.000	0.000	0.000	0.000
70	B	72	ALA	0	0.024	0.000	13.173	0.015	0.015	0.000	0.000	0.000	0.000
71	B	73	THR	0	0.010	0.001	15.171	0.036	0.036	0.000	0.000	0.000	0.000
72	B	74	PHE	0	0.018	-0.004	17.826	-0.057	-0.057	0.000	0.000	0.000	0.000
73	B	75	ASP	-1	-0.956	-0.994	19.446	-0.252	-0.252	0.000	0.000	0.000	0.000
74	B	76	GLU	-1	-0.927	-0.954	16.811	-0.244	-0.244	0.000	0.000	0.000	0.000
75	B	77	VAL	0	-0.065	-0.019	14.685	-0.086	-0.086	0.000	0.000	0.000	0.000
76	B	78	ASP	-1	-0.817	-0.870	12.981	-0.958	-0.958	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.065	0.003	12.713	-0.142	-0.142	0.000	0.000	0.000	0.000
78	B	80	SER	0	-0.149	-0.092	12.872	-0.104	-0.104	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.899	0.949	8.495	1.074	1.074	0.000	0.000	0.000	0.000
80	B	82	TYR	0	-0.046	-0.046	7.796	-0.325	-0.325	0.000	0.000	0.000	0.000
81	B	83	ASP	-1	-0.818	-0.915	6.892	-1.961	-1.961	0.000	0.000	0.000	0.000
82	B	84	GLY	0	-0.002	-0.019	10.210	0.146	0.146	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.035	-0.002	12.440	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.009	0.001	14.102	0.027	0.027	0.000	0.000	0.000	0.000
85	B	87	ILE	0	-0.014	-0.010	16.577	0.005	0.005	0.000	0.000	0.000	0.000
86	B	88	PRO	0	-0.005	-0.008	18.850	0.008	0.008	0.000	0.000	0.000	0.000
87	B	89	GLY	0	0.066	0.030	21.533	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	90	GLY	0	-0.022	-0.024	25.311	0.010	0.010	0.000	0.000	0.000	0.000
89	B	91	ARG	1	0.825	0.864	27.994	-0.023	-0.023	0.000	0.000	0.000	0.000
90	B	92	ALA	0	-0.010	0.028	25.537	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	93	PRO	0	0.021	-0.001	25.323	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	94	GLU	-1	-0.951	-0.965	27.444	-0.036	-0.036	0.000	0.000	0.000	0.000
93	B	95	TYR	0	0.011	0.022	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.010	-0.004	23.622	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.005	-0.006	27.489	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	98	LEU	0	-0.026	-0.015	29.087	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.067	-0.017	27.142	0.003	0.003	0.000	0.000	0.000	0.000
98	B	100	ALA	0	0.013	-0.007	28.021	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	101	SER	0	0.061	0.025	24.753	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.038	0.022	23.339	-0.023	-0.023	0.000	0.000	0.000	0.000
101	B	103	VAL	0	0.000	-0.001	23.864	-0.019	-0.019	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.973	-0.987	24.100	-0.262	-0.262	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.023	0.022	18.102	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	106	VAL	0	0.021	0.000	20.584	-0.033	-0.033	0.000	0.000	0.000	0.000
105	B	107	LYS	1	0.867	0.941	22.035	0.174	0.174	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.951	-0.969	19.301	-0.453	-0.453	0.000	0.000	0.000	0.000
107	B	109	PHE	0	0.017	0.007	13.541	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	110	SER	0	0.004	0.015	18.864	-0.022	-0.022	0.000	0.000	0.000	0.000
109	B	111	ARG	1	0.920	0.956	21.371	0.262	0.262	0.000	0.000	0.000	0.000
110	B	112	SER	0	-0.090	-0.063	17.406	-0.020	-0.020	0.000	0.000	0.000	0.000
111	B	113	GLY	0	-0.007	0.000	18.679	-0.024	-0.024	0.000	0.000	0.000	0.000
112	B	114	LYS	1	0.835	0.933	12.361	0.902	0.902	0.000	0.000	0.000	0.000
113	B	115	PRO	0	-0.031	-0.021	14.211	0.060	0.060	0.000	0.000	0.000	0.000
114	B	116	ILE	0	0.011	0.016	15.946	-0.033	-0.033	0.000	0.000	0.000	0.000
115	B	117	ALA	0	0.004	0.012	17.164	0.025	0.025	0.000	0.000	0.000	0.000
116	B	118	SER	0	-0.022	-0.031	18.900	0.006	0.006	0.000	0.000	0.000	0.000
117	B	119	ILE	0	-0.029	-0.016	21.852	0.005	0.005	0.000	0.000	0.000	0.000
118	B	120	CGV	-1	-0.792	-0.890	23.874	0.020	0.020	0.000	0.000	0.000	0.000
119	B	121	HIS	0	0.057	0.036	27.431	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	122	GLY	0	0.039	0.020	24.359	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	123	GLN	0	-0.005	-0.007	25.336	-0.016	-0.016	0.000	0.000	0.000	0.000
122	B	124	LEU	0	-0.008	0.001	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	125	ILE	0	0.017	0.003	23.917	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	126	LEU	0	-0.015	0.002	22.914	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	127	ALA	0	0.004	-0.003	26.750	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	128	ALA	0	-0.003	0.012	29.447	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	129	ALA	0	-0.057	-0.025	26.315	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	130	ASP	-1	-0.979	-0.992	28.343	-0.152	-0.152	0.000	0.000	0.000	0.000
129	B	131	THR	0	-0.093	-0.043	25.008	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	132	VAL	0	0.044	0.010	26.999	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	133	ASN	0	0.046	0.033	29.425	0.016	0.016	0.000	0.000	0.000	0.000
132	B	134	GLY	0	-0.071	-0.042	31.327	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	135	ARG	1	0.839	0.926	23.573	0.184	0.184	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.914	0.959	29.520	0.070	0.070	0.000	0.000	0.000	0.000
135	B	137	CYS	0	-0.045	-0.025	27.662	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	138	THR	0	0.057	0.025	27.771	0.009	0.009	0.000	0.000	0.000	0.000
137	B	139	ALA	0	0.001	-0.015	28.416	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	140	TYR	0	0.057	0.032	29.468	0.009	0.009	0.000	0.000	0.000	0.000
139	B	141	ALA	0	0.045	0.017	31.440	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	142	THR	0	-0.007	-0.010	34.730	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	143	VAL	0	-0.029	-0.004	30.558	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	144	GLY	0	0.062	0.040	33.746	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	145	PRO	0	-0.026	-0.022	35.391	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	146	SER	0	-0.029	-0.015	33.927	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	147	LEU	0	0.053	0.018	29.731	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	148	VAL	0	-0.024	-0.009	33.644	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	149	ALA	0	-0.054	-0.023	36.797	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	150	ALA	0	-0.028	-0.006	33.055	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	151	GLY	0	0.032	0.015	34.083	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	152	ALA	0	-0.024	0.006	31.844	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	153	LYS	1	0.860	0.930	32.601	0.099	0.099	0.000	0.000	0.000	0.000
152	B	154	TRP	0	0.000	-0.030	31.590	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.037	-0.009	31.713	0.003	0.003	0.000	0.000	0.000	0.000
154	B	156	GLU	-1	-0.861	-0.923	33.141	-0.022	-0.022	0.000	0.000	0.000	0.000
155	B	157	PRO	0	-0.050	-0.014	31.968	0.001	0.001	0.000	0.000	0.000	0.000
156	B	158	ILE	0	-0.010	-0.006	33.906	0.003	0.003	0.000	0.000	0.000	0.000
157	B	159	THR	0	-0.022	-0.048	32.757	0.002	0.002	0.000	0.000	0.000	0.000
158	B	160	PRO	0	0.027	0.002	31.913	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	161	ASP	-1	-0.853	-0.887	28.506	0.029	0.029	0.000	0.000	0.000	0.000
160	B	162	VAL	0	-0.025	0.007	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	163	CYS	0	-0.024	-0.001	24.613	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	164	VAL	0	-0.051	-0.027	25.769	0.000	0.000	0.000	0.000	0.000	0.000
163	B	165	VAL	0	0.002	0.002	22.187	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	166	ASP	-1	-0.857	-0.912	24.440	-0.121	-0.121	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.011	0.002	23.428	-0.016	-0.016	0.000	0.000	0.000	0.000
166	B	168	SER	0	-0.006	0.000	19.258	0.018	0.018	0.000	0.000	0.000	0.000
167	B	169	LEU	0	0.000	0.009	19.933	-0.018	-0.018	0.000	0.000	0.000	0.000
168	B	170	ILE	0	-0.005	-0.001	19.009	0.020	0.020	0.000	0.000	0.000	0.000
169	B	171	THR	0	-0.020	-0.013	21.748	0.001	0.001	0.000	0.000	0.000	0.000
170	B	172	ALA	0	0.076	0.035	23.771	0.008	0.008	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.031	0.017	25.513	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	174	THR	0	0.062	0.005	27.679	0.003	0.003	0.000	0.000	0.000	0.000
173	B	175	TYR	0	0.036	0.007	24.598	0.002	0.002	0.000	0.000	0.000	0.000
174	B	176	GLU	-1	-0.984	-0.990	25.130	0.063	0.063	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.035	0.023	25.692	0.005	0.005	0.000	0.000	0.000	0.000
176	B	178	HIS	0	-0.052	-0.046	21.081	-0.022	-0.022	0.000	0.000	0.000	0.000
177	B	179	PRO	0	0.000	0.007	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	180	GLU	-1	-0.837	-0.932	20.440	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.001	0.000	19.095	-0.021	-0.021	0.000	0.000	0.000	0.000
180	B	182	ILE	0	0.013	-0.006	15.080	-0.030	-0.030	0.000	0.000	0.000	0.000
181	B	183	GLN	0	-0.054	-0.020	16.214	-0.047	-0.047	0.000	0.000	0.000	0.000
182	B	184	LEU	0	-0.019	-0.020	17.414	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	185	PHE	0	0.017	0.016	12.455	-0.045	-0.045	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.023	0.012	12.275	-0.070	-0.070	0.000	0.000	0.000	0.000
185	B	187	LYS	1	0.910	0.954	13.654	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	188	ALA	0	-0.005	0.011	16.071	-0.030	-0.030	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.022	0.007	9.747	-0.065	-0.065	0.000	0.000	0.000	0.000
188	B	190	GLY	0	-0.013	-0.010	11.561	-0.111	-0.111	0.000	0.000	0.000	0.000
189	B	191	GLY	0	-0.004	-0.009	12.087	0.036	0.036	0.000	0.000	0.000	0.000
190	B	192	LYS	1	0.882	0.936	12.864	-0.106	-0.106	0.000	0.000	0.000	0.000
191	B	193	ILE	0	0.038	0.024	13.838	0.057	0.057	0.000	0.000	0.000	0.000
192	B	194	THR	0	-0.113	-0.063	15.961	-0.020	-0.020	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.088	0.023	17.519	0.030	0.030	0.000	0.000	0.000	0.000
194	B	196	ALA	0	0.035	0.027	18.944	0.009	0.009	0.000	0.000	0.000	0.000
195	B	197	ASN	0	-0.052	-0.006	20.614	-0.020	-0.020	0.000	0.000	0.000	0.000
196	B	198	LYS	1	0.930	0.962	22.310	-0.231	-0.231	0.000	0.000	0.000	0.000
197	B	199	ARG	1	0.896	0.956	24.894	-0.140	-0.140	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.019	-0.013	22.810	0.013	0.013	0.000	0.000	0.000	0.000
199	B	201	LEU	0	0.021	0.020	26.239	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	202	PHE	0	0.000	-0.010	22.702	0.015	0.015	0.000	0.000	0.000	0.000
201	B	203	LEU	0	-0.025	-0.013	28.607	-0.015	-0.015	0.000	0.000	0.000	0.000
202	B	204	CYS	0	-0.010	-0.015	29.722	0.008	0.008	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.074	-0.005	32.156	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.845	-0.934	34.050	0.102	0.102	0.000	0.000	0.000	0.000
205	B	207	TYR	0	-0.042	-0.044	34.403	0.001	0.001	0.000	0.000	0.000	0.000
206	B	208	MET	0	0.007	0.048	29.953	0.010	0.010	0.000	0.000	0.000	0.000
207	B	209	GLU	-1	-0.710	-0.860	25.926	0.194	0.194	0.000	0.000	0.000	0.000
208	B	210	ASP	-1	-0.803	-0.895	26.460	0.149	0.149	0.000	0.000	0.000	0.000
209	B	211	TYR	0	-0.021	-0.071	22.156	0.007	0.007	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.820	-0.926	22.825	0.274	0.274	0.000	0.000	0.000	0.000
211	B	213	VAL	0	-0.032	0.002	23.904	0.009	0.009	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.920	0.959	23.976	-0.110	-0.110	0.000	0.000	0.000	0.000
213	B	215	VAL	0	0.019	0.015	17.884	-0.010	-0.010	0.000	0.000	0.000	0.000
214	B	216	PRO	0	0.008	0.018	19.132	0.004	0.004	0.000	0.000	0.000	0.000
215	B	217	PHE	0	0.000	0.009	20.204	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	218	GLN	0	0.050	-0.003	21.399	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	219	SER	0	-0.027	-0.021	16.262	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.016	-0.009	17.723	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	221	GLN	0	0.027	0.007	19.599	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	222	ALA	0	-0.009	0.008	17.466	-0.017	-0.017	0.000	0.000	0.000	0.000
221	B	223	LEU	0	-0.060	-0.027	14.269	-0.023	-0.023	0.000	0.000	0.000	0.000
222	B	224	GLY	0	-0.032	-0.025	18.114	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	225	CYS	0	-0.083	-0.008	20.291	0.003	0.003	0.000	0.000	0.000	0.000
224	B	226	GLN	0	-0.002	0.013	23.204	-0.017	-0.017	0.000	0.000	0.000	0.000
225	B	227	VAL	0	-0.029	-0.026	23.465	0.013	0.013	0.000	0.000	0.000	0.000
226	B	228	ASP	-1	-0.803	-0.866	26.794	0.106	0.106	0.000	0.000	0.000	0.000
227	B	229	ALA	0	0.009	-0.001	29.412	0.014	0.014	0.000	0.000	0.000	0.000
228	B	230	VAL	0	-0.009	-0.001	31.133	-0.011	-0.011	0.000	0.000	0.000	0.000
229	B	231	CYS	0	0.015	0.006	33.968	0.009	0.009	0.000	0.000	0.000	0.000
230	B	232	PRO	0	-0.019	-0.008	36.655	-0.006	-0.006	0.000	0.000	0.000	0.000
231	B	233	GLU	-1	-0.945	-0.974	40.053	0.084	0.084	0.000	0.000	0.000	0.000
232	B	234	LYS	1	0.825	0.933	38.701	-0.096	-0.096	0.000	0.000	0.000	0.000
233	B	235	LYS	1	0.906	0.941	40.280	-0.063	-0.063	0.000	0.000	0.000	0.000
234	B	236	ALA	0	0.026	0.017	37.372	0.001	0.001	0.000	0.000	0.000	0.000
235	B	237	GLY	0	-0.041	-0.017	37.106	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	238	ASP	-1	-0.864	-0.915	38.638	0.069	0.069	0.000	0.000	0.000	0.000
237	B	239	ARG	1	0.899	0.926	36.116	-0.060	-0.060	0.000	0.000	0.000	0.000
238	B	240	CYS	0	-0.031	-0.005	34.328	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.035	0.001	34.743	0.001	0.001	0.000	0.000	0.000	0.000
240	B	242	THR	0	0.024	-0.020	30.412	0.007	0.007	0.000	0.000	0.000	0.000
241	B	243	ALA	0	-0.013	-0.011	31.622	-0.010	-0.010	0.000	0.000	0.000	0.000
242	B	244	ILE	0	-0.030	0.008	28.174	0.012	0.012	0.000	0.000	0.000	0.000
243	B	245	HIS	1	0.749	0.829	28.464	-0.182	-0.182	0.000	0.000	0.000	0.000
244	B	246	ASP	-1	-0.771	-0.901	26.295	0.190	0.190	0.000	0.000	0.000	0.000
245	B	247	PHE	0	-0.018	0.004	26.524	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	248	GLU	-1	-0.904	-0.923	28.535	0.109	0.109	0.000	0.000	0.000	0.000
247	B	249	GLY	0	0.005	0.003	31.121	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	250	ASP	-1	-0.937	-0.946	32.619	0.098	0.098	0.000	0.000	0.000	0.000
249	B	251	GLN	0	-0.076	-0.058	33.120	0.010	0.010	0.000	0.000	0.000	0.000
250	B	252	THR	0	-0.029	-0.012	32.708	0.015	0.015	0.000	0.000	0.000	0.000
251	B	253	TYR	0	-0.054	-0.011	30.046	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.048	-0.055	31.818	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	255	GLU	-1	-0.767	-0.886	32.277	0.136	0.136	0.000	0.000	0.000	0.000
254	B	256	LYS	1	0.895	0.971	30.912	-0.121	-0.121	0.000	0.000	0.000	0.000
255	B	257	PRO	0	-0.007	-0.018	33.351	0.008	0.008	0.000	0.000	0.000	0.000
256	B	258	GLY	0	0.052	0.044	30.930	0.000	0.000	0.000	0.000	0.000	0.000
257	B	259	HIS	1	0.707	0.832	27.142	-0.109	-0.109	0.000	0.000	0.000	0.000
258	B	260	THR	0	-0.084	-0.013	31.677	0.007	0.007	0.000	0.000	0.000	0.000
259	B	261	PHE	0	0.005	-0.010	27.409	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	262	ALA	0	-0.003	-0.004	32.295	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	263	LEU	0	-0.001	0.017	32.443	0.008	0.008	0.000	0.000	0.000	0.000
262	B	264	THR	0	-0.001	-0.018	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	265	THR	0	-0.016	-0.018	34.181	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	266	ASN	0	0.005	0.005	36.365	0.003	0.003	0.000	0.000	0.000	0.000
265	B	267	PHE	0	0.021	0.009	36.752	0.003	0.003	0.000	0.000	0.000	0.000
266	B	268	ASP	-1	-0.946	-0.982	39.146	0.086	0.086	0.000	0.000	0.000	0.000
267	B	269	ASP	-1	-0.921	-0.952	41.511	0.076	0.076	0.000	0.000	0.000	0.000
268	B	270	LEU	0	-0.050	-0.015	34.676	0.001	0.001	0.000	0.000	0.000	0.000
269	B	271	VAL	0	0.007	0.012	37.508	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	272	SER	0	-0.006	-0.015	33.982	0.001	0.001	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.043	0.035	33.309	0.007	0.007	0.000	0.000	0.000	0.000
272	B	274	SER	0	-0.106	-0.077	34.047	0.004	0.004	0.000	0.000	0.000	0.000
273	B	275	TYR	0	-0.073	-0.056	29.289	0.000	0.000	0.000	0.000	0.000	0.000
274	B	276	ASP	-1	-0.867	-0.935	26.002	0.188	0.188	0.000	0.000	0.000	0.000
275	B	277	ALA	0	-0.013	-0.017	24.093	0.015	0.015	0.000	0.000	0.000	0.000
276	B	278	LEU	0	-0.021	0.001	26.024	-0.017	-0.017	0.000	0.000	0.000	0.000
277	B	279	VAL	0	0.011	0.000	22.912	0.024	0.024	0.000	0.000	0.000	0.000
278	B	280	ILE	0	-0.031	-0.019	25.459	-0.023	-0.023	0.000	0.000	0.000	0.000
279	B	281	PRO	0	-0.014	-0.010	25.607	0.018	0.018	0.000	0.000	0.000	0.000
280	B	282	GLY	0	0.075	0.036	26.296	-0.009	-0.009	0.000	0.000	0.000	0.000
281	B	283	GLY	0	-0.033	-0.023	27.994	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	284	ARG	1	0.840	0.874	30.586	-0.118	-0.118	0.000	0.000	0.000	0.000
283	B	285	ALA	0	-0.005	0.026	32.680	-0.007	-0.007	0.000	0.000	0.000	0.000
284	B	286	PRO	0	0.011	-0.007	30.672	-0.007	-0.007	0.000	0.000	0.000	0.000
285	B	287	GLU	-1	-0.956	-0.970	33.780	0.127	0.127	0.000	0.000	0.000	0.000
286	B	288	TYR	0	0.028	0.027	36.765	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	289	LEU	0	-0.019	-0.009	33.736	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	290	ALA	0	-0.023	-0.011	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	291	LEU	0	-0.027	-0.011	37.692	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	292	ASN	0	0.013	0.016	39.655	-0.006	-0.006	0.000	0.000	0.000	0.000
291	B	293	GLU	-1	-0.848	-0.949	40.051	0.121	0.121	0.000	0.000	0.000	0.000
292	B	294	HIS	0	-0.002	0.006	40.955	0.006	0.006	0.000	0.000	0.000	0.000
293	B	295	VAL	0	0.007	0.007	35.132	0.004	0.004	0.000	0.000	0.000	0.000
294	B	296	LEU	0	-0.034	-0.017	36.147	0.011	0.011	0.000	0.000	0.000	0.000
295	B	297	ASN	0	-0.020	-0.022	37.080	0.010	0.010	0.000	0.000	0.000	0.000
296	B	298	ILE	0	0.009	0.025	33.140	0.004	0.004	0.000	0.000	0.000	0.000
297	B	299	VAL	0	0.014	0.004	31.992	0.009	0.009	0.000	0.000	0.000	0.000
298	B	300	LYS	1	0.932	0.960	33.186	-0.127	-0.127	0.000	0.000	0.000	0.000
299	B	301	GLU	-1	-0.868	-0.905	34.953	0.146	0.146	0.000	0.000	0.000	0.000
300	B	302	PHE	0	0.017	-0.005	28.728	0.003	0.003	0.000	0.000	0.000	0.000
301	B	303	MET	0	-0.035	-0.011	29.167	0.014	0.014	0.000	0.000	0.000	0.000
302	B	304	ASN	0	-0.047	-0.028	31.933	0.005	0.005	0.000	0.000	0.000	0.000
303	B	305	SER	0	-0.075	-0.028	32.604	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	306	GLU	-1	-0.994	-0.986	29.293	0.225	0.225	0.000	0.000	0.000	0.000
305	B	307	LYS	1	0.849	0.939	27.628	-0.161	-0.161	0.000	0.000	0.000	0.000
306	B	308	PRO	0	-0.021	-0.008	22.567	0.003	0.003	0.000	0.000	0.000	0.000
307	B	309	VAL	0	0.023	0.017	24.687	-0.021	-0.021	0.000	0.000	0.000	0.000
308	B	310	ALA	0	0.018	0.016	21.255	0.022	0.022	0.000	0.000	0.000	0.000
309	B	311	SER	0	-0.035	-0.030	23.193	-0.034	-0.034	0.000	0.000	0.000	0.000
310	B	312	ILE	0	-0.027	-0.007	20.374	0.033	0.033	0.000	0.000	0.000	0.000
311	B	313	CGV	-1	-0.802	-0.885	24.064	0.193	0.193	0.000	0.000	0.000	0.000
312	B	314	HIS	0	0.059	0.025	25.980	0.005	0.005	0.000	0.000	0.000	0.000
313	B	315	GLY	0	0.046	0.029	28.034	-0.015	-0.015	0.000	0.000	0.000	0.000
314	B	316	GLN	0	0.001	-0.013	24.769	-0.031	-0.031	0.000	0.000	0.000	0.000
315	B	317	GLN	0	-0.030	-0.020	29.725	-0.008	-0.008	0.000	0.000	0.000	0.000
316	B	318	ILE	0	0.029	0.017	31.944	-0.010	-0.010	0.000	0.000	0.000	0.000
317	B	319	LEU	0	-0.014	-0.001	27.871	-0.006	-0.006	0.000	0.000	0.000	0.000
318	B	320	ALA	0	-0.020	-0.025	32.581	-0.006	-0.006	0.000	0.000	0.000	0.000
319	B	321	ALA	0	-0.003	0.011	34.832	-0.007	-0.007	0.000	0.000	0.000	0.000
320	B	322	ALA	0	-0.021	0.008	35.253	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	323	GLY	0	-0.047	-0.029	37.095	-0.003	-0.003	0.000	0.000	0.000	0.000
322	B	324	VAL	0	-0.006	-0.011	32.027	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	325	LEU	0	0.017	0.004	29.943	0.012	0.012	0.000	0.000	0.000	0.000
324	B	326	LYS	1	0.912	0.962	32.725	-0.152	-0.152	0.000	0.000	0.000	0.000
325	B	327	GLY	0	-0.009	0.001	33.599	0.000	0.000	0.000	0.000	0.000	0.000
326	B	328	ARG	1	0.831	0.933	27.325	-0.262	-0.262	0.000	0.000	0.000	0.000
327	B	329	LYS	1	0.919	0.955	25.654	-0.323	-0.323	0.000	0.000	0.000	0.000
328	B	330	CYS	0	-0.029	-0.012	24.589	0.008	0.008	0.000	0.000	0.000	0.000
329	B	331	THR	0	0.082	0.043	21.692	-0.016	-0.016	0.000	0.000	0.000	0.000
330	B	332	ALA	0	0.013	-0.005	24.945	-0.014	-0.014	0.000	0.000	0.000	0.000
331	B	333	TYR	0	0.078	0.047	25.942	0.013	0.013	0.000	0.000	0.000	0.000
332	B	334	PRO	0	0.020	0.008	25.965	-0.014	-0.014	0.000	0.000	0.000	0.000
333	B	335	ALA	0	-0.007	-0.008	28.734	-0.009	-0.009	0.000	0.000	0.000	0.000
334	B	336	VAL	0	-0.002	0.002	29.823	-0.013	-0.013	0.000	0.000	0.000	0.000
335	B	337	LYS	1	0.947	0.991	30.436	-0.235	-0.235	0.000	0.000	0.000	0.000
336	B	338	LEU	0	-0.032	-0.012	31.674	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	339	ASN	0	0.029	-0.001	33.611	0.001	0.001	0.000	0.000	0.000	0.000
338	B	340	VAL	0	0.042	0.027	29.464	-0.005	-0.005	0.000	0.000	0.000	0.000
339	B	341	VAL	0	-0.019	-0.011	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	342	LEU	0	-0.058	-0.025	34.877	-0.007	-0.007	0.000	0.000	0.000	0.000
341	B	343	GLY	0	0.006	0.012	35.611	-0.008	-0.008	0.000	0.000	0.000	0.000
342	B	344	GLY	0	-0.078	-0.040	36.256	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	345	GLY	0	0.025	0.026	31.861	0.003	0.003	0.000	0.000	0.000	0.000
344	B	346	THR	0	-0.102	-0.063	28.751	-0.009	-0.009	0.000	0.000	0.000	0.000
345	B	347	TRP	0	-0.006	-0.029	27.410	0.011	0.011	0.000	0.000	0.000	0.000
346	B	348	LEU	0	-0.048	-0.003	22.580	0.000	0.000	0.000	0.000	0.000	0.000
347	B	349	GLU	-1	-0.851	-0.942	24.246	0.310	0.310	0.000	0.000	0.000	0.000
348	B	350	PRO	0	-0.064	-0.019	21.489	0.041	0.041	0.000	0.000	0.000	0.000
349	B	351	ASP	-1	-0.929	-0.937	20.755	0.440	0.440	0.000	0.000	0.000	0.000
350	B	352	PRO	0	0.007	-0.020	15.227	0.011	0.011	0.000	0.000	0.000	0.000
351	B	353	ILE	0	0.000	-0.012	18.489	0.006	0.006	0.000	0.000	0.000	0.000
352	B	354	ASP	-1	-0.939	-0.976	13.885	0.881	0.881	0.000	0.000	0.000	0.000
353	B	355	ARG	1	0.945	0.999	15.375	-0.653	-0.653	0.000	0.000	0.000	0.000
354	B	356	CYS	0	-0.085	-0.011	15.844	-0.132	-0.132	0.000	0.000	0.000	0.000
355	B	357	PHE	0	-0.030	-0.019	17.033	0.064	0.064	0.000	0.000	0.000	0.000
356	B	358	THR	0	0.034	-0.002	17.874	-0.039	-0.039	0.000	0.000	0.000	0.000
357	B	359	ASP	-1	-0.888	-0.936	20.258	0.330	0.330	0.000	0.000	0.000	0.000
358	B	360	GLY	0	0.006	0.001	23.460	-0.030	-0.030	0.000	0.000	0.000	0.000
359	B	361	ASN	0	0.006	-0.020	23.008	0.030	0.030	0.000	0.000	0.000	0.000
360	B	362	LEU	0	-0.025	-0.007	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
361	B	363	VAL	0	0.030	0.020	18.512	0.022	0.022	0.000	0.000	0.000	0.000
362	B	364	THR	0	-0.049	-0.025	21.107	-0.039	-0.039	0.000	0.000	0.000	0.000
363	B	365	GLY	0	0.129	0.037	20.308	0.051	0.051	0.000	0.000	0.000	0.000
364	B	366	ALA	0	-0.005	-0.007	20.983	-0.045	-0.045	0.000	0.000	0.000	0.000
365	B	367	ALA	0	0.080	0.011	21.462	-0.041	-0.041	0.000	0.000	0.000	0.000
366	B	368	TRP	0	0.057	0.037	20.241	0.060	0.060	0.000	0.000	0.000	0.000
367	B	369	PRO	0	-0.032	-0.006	18.171	0.026	0.026	0.000	0.000	0.000	0.000
368	B	370	GLY	0	0.043	0.028	16.133	0.079	0.079	0.000	0.000	0.000	0.000
369	B	371	HIS	0	-0.037	-0.041	16.130	0.019	0.019	0.000	0.000	0.000	0.000
370	B	372	PRO	0	0.014	0.019	10.945	-0.026	-0.026	0.000	0.000	0.000	0.000
371	B	373	GLU	-1	-0.797	-0.917	11.482	1.140	1.140	0.000	0.000	0.000	0.000
372	B	374	PHE	0	-0.016	-0.006	13.131	-0.038	-0.038	0.000	0.000	0.000	0.000
373	B	375	VAL	0	-0.005	-0.020	14.311	-0.032	-0.032	0.000	0.000	0.000	0.000
374	B	376	SER	0	0.008	0.009	10.257	0.009	0.009	0.000	0.000	0.000	0.000
375	B	377	GLN	0	0.003	-0.008	12.707	-0.098	-0.098	0.000	0.000	0.000	0.000
376	B	378	LEU	0	0.001	0.013	15.202	-0.044	-0.044	0.000	0.000	0.000	0.000
377	B	379	MET	0	-0.042	-0.021	12.247	-0.038	-0.038	0.000	0.000	0.000	0.000
378	B	380	ALA	0	0.002	0.016	14.239	-0.028	-0.028	0.000	0.000	0.000	0.000
379	B	381	LEU	0	-0.055	-0.018	15.836	-0.042	-0.042	0.000	0.000	0.000	0.000
380	B	382	LEU	0	-0.046	-0.019	18.953	-0.041	-0.041	0.000	0.000	0.000	0.000
381	B	383	GLY	0	-0.012	0.010	17.948	-0.038	-0.038	0.000	0.000	0.000	0.000
382	B	384	ILE	0	-0.062	-0.027	15.426	-0.039	-0.039	0.000	0.000	0.000	0.000
383	B	385	GLN	0	-0.017	-0.020	12.657	0.103	0.103	0.000	0.000	0.000	0.000
384	B	386	VAL	0	0.023	0.005	9.940	-0.098	-0.098	0.000	0.000	0.000	0.000
385	B	387	SER	0	-0.058	-0.017	9.323	0.091	0.091	0.000	0.000	0.000	0.000
386	B	388	PHE	0	0.044	0.022	7.203	-0.178	-0.178	0.000	0.000	0.000	0.000
387	B	389	HIS	0	-0.015	0.003	10.224	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASN)