FMO DATABASE

FMODB ID: RY1L8

Calculation Name: 1L0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-(2-amino-2-oxoethyl)-l-cysteine

ligand 3-letter code: YCM

PDB ID: 1L0Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q50245

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	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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5697188.885188
FMO2-HF: Nuclear repulsion	5555666.804873
FMO2-HF: Total energy	-141522.080315
FMO2-MP2: Total energy	-141939.198769

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-8.766	-2.828	6.417	-4.791	-7.559	-0.012

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.017	0.004	2.155	-1.289	0.484	1.479	-1.234	-2.017	0.001
4	A	4	ALA	0	-0.001	0.004	6.525	0.157	0.157	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.005	0.002	6.325	0.097	0.097	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	-0.014	12.334	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.058	0.033	15.821	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.037	-0.028	18.083	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.010	-0.028	21.266	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.832	-0.931	24.391	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.126	-0.063	22.284	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.830	-0.901	23.555	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.012	-0.003	18.887	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.007	0.011	13.711	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.002	0.010	14.830	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.009	0.014	8.295	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.027	-0.029	9.941	0.116	0.116	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.760	-0.866	5.667	0.574	0.574	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.006	-0.017	6.017	0.187	0.187	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.045	-0.017	4.958	0.092	0.092	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.054	-0.031	7.709	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.017	-0.005	9.841	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.004	1.002	10.410	-0.277	-0.277	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.014	-0.002	10.541	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.006	0.001	8.157	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.032	0.006	11.297	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.041	-0.010	12.936	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.014	-0.001	11.953	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.001	0.000	16.383	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.061	-0.022	18.220	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.013	0.007	20.936	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.011	0.002	24.244	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.034	-0.015	26.154	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.039	0.007	20.735	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.030	-0.016	22.845	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.038	-0.023	20.000	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.005	0.015	14.972	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.062	-0.031	14.968	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.000	0.032	7.951	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.062	-0.043	12.176	0.071	0.071	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.029	0.007	11.236	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.838	-0.880	10.444	-0.660	-0.660	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.035	0.012	7.470	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.051	-0.043	7.604	-0.424	-0.424	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.919	0.963	9.879	0.630	0.630	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.022	0.015	10.543	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.033	-0.025	13.196	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.025	-0.003	16.636	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.016	0.006	18.940	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.012	-0.008	22.194	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.030	0.021	24.670	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.033	-0.013	27.798	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.048	-0.047	26.769	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.022	-0.002	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.786	-0.873	25.965	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.030	-0.013	20.636	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.018	0.032	19.235	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	-0.010	16.404	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	-0.001	11.760	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.881	-0.934	11.177	-0.974	-0.974	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.022	-0.064	6.770	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.015	0.015	7.021	-0.267	-0.267	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.046	-0.041	8.397	0.187	0.187	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.045	-0.027	9.224	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.029	0.017	11.664	0.120	0.120	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.005	-0.015	15.052	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.034	-0.013	15.949	0.029	0.029	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.034	-0.021	18.810	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.020	0.003	20.828	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.036	-0.004	23.069	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.007	0.017	25.404	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.006	-0.016	26.853	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.039	-0.019	28.908	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.013	-0.025	31.174	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.003	0.004	30.408	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.038	-0.011	25.686	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.019	-0.024	25.962	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.006	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.019	-0.006	19.035	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.032	-0.007	19.590	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	0.002	16.129	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.007	-0.008	18.699	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.046	0.010	17.963	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.836	-0.905	17.261	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.011	0.004	16.854	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.891	0.963	17.728	0.208	0.208	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.009	-0.003	21.162	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.005	0.017	19.318	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.020	-0.020	21.982	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.056	0.021	23.357	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.017	0.003	25.512	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.004	0.006	27.969	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.024	0.018	30.642	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.043	-0.002	32.464	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.030	-0.016	34.294	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.037	-0.022	34.898	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.018	-0.001	33.579	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.007	0.003	27.441	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.016	0.016	27.643	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.017	-0.008	26.802	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.003	-0.013	23.356	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.829	-0.884	24.026	-0.193	-0.193	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.004	-0.047	19.295	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.130	-0.068	21.314	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.019	0.005	23.348	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.004	-0.005	20.572	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.005	-0.008	24.079	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.009	0.005	27.236	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.021	0.016	28.986	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.040	-0.037	30.607	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.013	31.261	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.012	0.005	32.518	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.951	0.977	34.322	0.057	0.057	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.022	-0.022	32.335	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.018	0.010	35.640	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.958	0.972	36.681	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.036	-0.012	35.028	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.020	0.014	30.983	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.007	-0.004	27.791	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.033	26.023	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.045	-0.031	23.179	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	0.004	23.097	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.002	0.003	21.186	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.020	-0.018	23.012	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.068	0.028	21.611	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.859	-0.908	21.920	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.000	0.002	23.769	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.914	0.962	24.285	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.904	0.960	27.503	0.046	0.046	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.032	0.032	24.941	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.033	-0.022	27.190	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.042	0.015	27.872	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.021	-0.006	29.558	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.022	-0.007	31.675	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.105	0.038	32.725	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.035	-0.021	34.673	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.923	-0.990	37.764	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.879	0.961	38.242	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.034	0.017	37.398	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.041	0.019	31.979	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.024	0.002	33.453	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.006	0.004	32.322	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.004	-0.016	30.814	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.003	0.029	30.833	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.026	-0.020	26.540	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.011	0.017	29.643	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.073	-0.057	31.541	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.908	0.958	31.066	0.107	0.107	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.038	0.027	33.488	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.000	0.000	35.118	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.031	-0.019	34.673	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.025	-0.031	36.989	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.013	0.016	36.877	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.037	0.036	35.824	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.031	-0.010	37.905	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.010	0.011	34.793	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.017	-0.004	36.908	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.914	0.924	38.190	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.030	0.005	34.860	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.052	0.001	32.959	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.948	0.973	29.080	0.044	0.044	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.036	0.038	26.167	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.037	-0.028	25.365	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.004	0.004	22.598	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.002	0.005	23.362	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.024	-0.015	22.810	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.059	0.025	19.827	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.837	-0.888	21.703	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.028	-0.017	24.836	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.035	-0.006	26.499	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.961	0.979	28.218	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.001	0.011	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.041	-0.024	26.850	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.016	-0.011	28.141	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.021	0.026	29.090	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.012	-0.017	30.841	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.036	0.008	31.706	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.825	-0.931	34.252	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.124	-0.063	37.469	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.028	0.017	36.187	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.014	-0.018	35.836	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.029	0.015	29.738	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.022	0.007	33.422	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.023	0.019	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.033	-0.024	32.215	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.812	-0.898	32.255	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.045	-0.073	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.032	-0.003	32.714	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.053	-0.034	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.069	-0.036	34.344	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.026	0.018	36.414	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.027	-0.012	36.820	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.020	-0.015	34.155	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.915	-0.970	35.774	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.048	-0.021	36.228	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.040	0.028	33.187	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.940	0.969	35.788	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.031	-0.022	32.571	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.924	-0.986	35.164	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.037	0.030	33.562	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.025	0.016	33.811	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.087	-0.014	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.010	-0.005	27.726	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.048	0.019	24.304	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.032	-0.040	23.786	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.010	0.010	18.874	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.012	0.000	20.570	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.017	0.008	17.522	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.055	0.006	13.784	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.952	-0.968	16.714	0.169	0.169	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.002	0.002	19.576	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.006	0.035	21.993	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.953	0.970	22.114	-0.107	-0.107	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.015	0.016	22.080	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.006	-0.012	19.823	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.021	-0.022	23.254	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.003	0.004	23.605	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.026	-0.034	26.327	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.067	0.028	29.905	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.841	-0.956	31.802	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.916	0.969	34.061	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.013	-0.017	34.596	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.026	0.003	33.929	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.018	0.038	29.286	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.020	-0.027	28.289	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.003	-0.001	22.447	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.026	-0.001	25.891	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.032	0.035	23.786	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.024	-0.021	26.083	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.850	-0.916	26.671	0.057	0.057	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.026	-0.052	25.136	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.008	0.009	28.319	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.074	-0.037	31.001	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.004	0.001	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.965	0.972	32.085	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.015	-0.001	30.479	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.024	-0.010	28.366	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.019	-0.013	27.342	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.938	0.969	28.661	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.021	0.032	23.426	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.009	0.011	27.189	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.004	0.013	24.066	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.016	0.006	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.026	-0.054	27.481	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.933	-0.961	27.905	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.004	0.012	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.011	0.010	24.197	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.011	0.017	21.387	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.001	-0.020	19.261	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.005	0.012	14.989	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.009	0.007	14.517	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.008	-0.013	9.612	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.060	0.024	7.904	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.855	-0.907	8.988	0.515	0.515	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.011	-0.023	10.835	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.931	0.982	11.237	-0.493	-0.493	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.860	0.934	10.332	-0.284	-0.284	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.001	0.008	14.112	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.001	0.000	11.208	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.036	0.000	16.253	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.006	0.017	19.219	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.003	20.510	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.041	0.010	23.848	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.039	-0.007	25.456	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	YCM	0	-0.040	-0.019	25.150	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.029	0.046	23.620	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.013	-0.019	20.640	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.027	0.016	15.726	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.047	-0.041	18.287	0.014	0.014	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.017	-0.019	14.194	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.027	-0.024	17.037	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.864	-0.919	16.890	0.195	0.195	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.052	-0.067	16.732	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.026	-0.002	18.543	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.045	-0.020	20.191	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.004	-0.016	21.755	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.011	-0.012	21.838	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.004	-0.005	20.925	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.013	-0.007	17.344	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.004	-0.012	16.766	0.010	0.010	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.018	0.031	18.867	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.050	-0.005	15.452	0.014	0.014	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.016	0.006	18.417	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.043	-0.006	16.570	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.001	-0.004	19.117	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.938	0.951	21.356	0.087	0.087	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.018	0.008	24.392	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.069	0.022	20.375	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.021	-0.005	21.198	0.021	0.021	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.032	0.010	16.978	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.009	-0.002	18.994	0.030	0.030	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.017	0.010	18.645	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.015	0.001	14.553	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.033	0.032	13.305	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.008	-0.009	8.879	-0.070	-0.070	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.002	0.001	8.156	0.203	0.203	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.047	-0.035	4.060	-1.058	-0.724	0.002	-0.145	-0.190	0.000
298	A	298	ILE	0	-0.005	0.010	2.294	-0.541	0.371	1.796	-0.951	-1.757	-0.001
299	A	299	PRO	0	-0.045	-0.019	2.314	-5.097	-4.359	2.545	-1.445	-1.837	-0.019
300	A	300	VAL	0	0.006	-0.006	4.421	-0.663	-0.513	-0.001	-0.018	-0.130	0.000
301	A	301	GLN	0	-0.012	-0.005	2.521	-0.050	1.917	0.596	-0.970	-1.592	0.007
302	A	302	PRO	0	0.003	0.020	4.221	0.565	0.629	0.000	-0.028	-0.036	0.000
303	A	303	VAL	0	-0.017	-0.013	7.550	0.328	0.328	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.014	0.015	6.211	-0.076	-0.076	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.030	0.008	11.010	0.063	0.063	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.057	-0.033	13.685	0.060	0.060	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.009	-0.030	15.273	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.883	-0.954	18.369	0.161	0.161	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.061	-0.025	21.028	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.987	1.012	24.812	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.027	0.002	28.127	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.030	-0.013	31.715	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.027	0.017	33.560	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.012	-0.006	34.441	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.005	-0.003	36.451	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.013	0.027	34.973	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.047	-0.045	35.950	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.019	-0.002	38.081	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.009	-0.004	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.015	0.004	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.051	-0.029	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.903	-0.934	41.762	0.025	0.025	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.056	-0.036	40.276	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.020	0.015	34.208	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.057	-0.043	32.966	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.001	-0.009	29.620	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.052	-0.029	28.046	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.743	-0.863	23.313	0.054	0.054	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.084	-0.046	23.237	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.014	-0.017	19.388	0.023	0.023	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.885	0.955	15.952	-0.252	-0.252	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.877	-0.934	14.086	0.076	0.076	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.007	0.004	16.694	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.013	-0.019	19.238	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.991	-0.982	21.111	-0.078	-0.078	0.000	0.000	0.000	0.000
336	A	336	TRP	0	-0.008	-0.024	21.979	0.003	0.003	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.936	0.963	24.208	0.022	0.022	0.000	0.000	0.000	0.000
338	A	338	TRP	0	-0.003	-0.002	25.438	0.007	0.007	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.904	-0.956	27.751	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.033	-0.026	29.280	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.095	0.049	31.638	0.004	0.004	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.781	-0.849	32.545	0.008	0.008	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.000	0.015	34.515	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.089	-0.066	35.427	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.002	-0.023	30.778	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.033	-0.028	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.995	0.995	28.510	0.044	0.044	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.945	0.981	28.615	0.007	0.007	0.000	0.000	0.000	0.000
349	A	349	GLN	0	0.063	0.039	25.884	0.010	0.010	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.024	0.018	28.057	0.012	0.012	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.076	-0.018	29.888	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.063	0.031	32.955	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	HIS	1	0.778	0.884	35.223	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	354	THR	0	0.049	0.025	37.148	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.011	0.003	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.029	-0.002	40.455	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.932	-0.962	42.380	0.008	0.008	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.041	-0.010	41.787	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.032	0.015	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.019	0.001	33.733	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.013	-0.024	33.984	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.030	-0.021	27.717	0.006	0.006	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.021	-0.010	28.032	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.984	0.973	22.379	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	365	LEU	0	-0.062	-0.010	22.397	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.037	-0.033	19.863	0.009	0.009	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.018	-0.008	17.583	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.002	-0.019	17.159	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	ASN	0	0.032	0.021	13.449	-0.033	-0.033	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.011	-0.017	15.055	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.007	0.007	10.826	-0.122	-0.122	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.038	0.016	11.991	-0.058	-0.058	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.064	-0.039	13.507	0.025	0.025	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.781	-0.862	14.115	0.196	0.196	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.052	-0.044	15.868	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	376	GLN	0	0.011	0.038	18.276	0.021	0.021	0.000	0.000	0.000	0.000
377	A	377	ILE	0	-0.048	-0.021	20.943	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.013	0.005	24.057	0.007	0.007	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.012	0.008	27.279	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.002	0.004	30.657	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.009	-0.005	33.830	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.027	0.024	37.212	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.025	0.007	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.036	0.010	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.960	0.972	47.060	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.003	0.004	48.645	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	SER	0	-0.049	-0.016	46.597	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	PRO	0	0.001	-0.007	45.168	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	THR	0	0.027	0.023	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	PRO	0	-0.028	-0.009	37.286	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.001	0.007	36.328	0.001	0.001	0.000	0.000	0.000	0.000

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