FMO DATABASE

FMODB ID: K2RV3

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5699146.82412
FMO2-HF: Nuclear repulsion	5557621.813394
FMO2-HF: Total energy	-141525.010725
FMO2-MP2: Total energy	-141941.927146

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.
-4.793	0.951	3.677	-3.305	-6.116	-0.004

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 : 0.005 / q_NPA : -0.001

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	0.035	0.015	2.415	0.005	1.947	1.106	-1.196	-1.852	0.000
4	A	4	ALA	0	-0.011	-0.003	6.433	-0.110	-0.110	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.008	0.000	7.395	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.003	-0.005	12.882	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.019	16.252	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.019	-0.023	18.181	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.036	0.004	21.667	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.841	-0.918	24.924	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.130	-0.090	23.691	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.739	-0.838	24.073	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.049	-0.023	19.507	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.025	0.020	14.217	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.004	0.014	15.079	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.023	-0.004	8.821	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.006	-0.006	9.968	0.125	0.125	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.686	-0.788	5.291	2.025	2.025	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.027	-0.013	6.411	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.051	-0.033	5.033	0.282	0.282	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.084	-0.091	7.712	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.012	0.014	9.716	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.911	0.940	10.360	-0.802	-0.802	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.003	0.001	10.321	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	-0.007	8.009	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.061	0.023	11.076	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.079	-0.042	13.224	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.006	0.023	12.245	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.002	0.005	16.874	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.030	-0.024	18.718	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.026	0.024	21.479	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.025	-0.046	24.589	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.084	-0.051	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.035	0.009	21.215	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.030	-0.015	23.375	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.027	-0.024	20.279	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	0.002	15.682	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.057	-0.029	15.249	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.001	0.014	8.014	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.048	-0.051	12.378	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.003	-0.012	11.629	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.810	-0.852	10.927	-0.976	-0.976	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.041	0.021	7.632	-0.265	-0.265	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.057	-0.039	8.062	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.824	0.915	9.716	0.653	0.653	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.025	0.012	10.852	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.008	0.002	13.494	0.091	0.091	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.020	-0.004	17.126	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.013	0.006	19.437	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.019	-0.030	22.710	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.013	0.011	25.189	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.025	-0.012	28.464	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.032	-0.035	27.078	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.041	-0.011	29.912	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.803	-0.875	26.223	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.009	-0.004	21.358	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.007	0.024	19.882	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.022	-0.014	16.876	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.017	0.008	12.191	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.799	-0.892	11.339	-0.359	-0.359	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.034	-0.048	6.957	0.174	0.174	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.012	0.017	6.990	0.074	0.074	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.043	-0.051	8.026	0.262	0.262	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.038	-0.022	8.917	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.014	11.565	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.000	-0.001	15.024	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.036	-0.018	15.901	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	-0.012	18.670	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.024	0.003	20.869	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.027	0.004	23.405	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.009	0.007	25.845	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.007	-0.008	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.025	-0.007	29.504	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.018	-0.031	31.620	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.012	-0.014	30.912	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.036	0.004	26.255	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.006	-0.008	26.589	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.034	0.011	23.040	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.005	-0.009	19.808	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.024	-0.008	19.856	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.038	0.009	16.479	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.025	-0.025	19.494	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.025	-0.005	18.269	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.804	-0.872	17.632	-0.382	-0.382	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.012	0.007	17.295	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.842	0.928	18.001	0.363	0.363	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.011	0.019	21.545	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.022	0.022	19.692	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.043	-0.032	22.418	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.064	0.023	23.702	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.036	-0.021	25.888	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.018	0.001	28.464	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.005	0.015	31.045	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.006	32.993	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.010	-0.009	34.629	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.058	-0.018	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.001	-0.011	33.987	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.008	0.021	27.619	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.011	0.010	28.301	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.036	-0.029	27.261	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.003	-0.003	23.673	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.814	-0.867	24.603	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.006	-0.035	19.578	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.086	-0.052	21.444	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.053	-0.039	23.511	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.013	-0.011	21.050	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.001	0.000	24.172	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.041	0.014	27.418	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.012	0.026	28.745	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.015	0.001	30.474	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.025	31.373	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.002	0.019	32.538	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.947	0.974	34.560	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.006	-0.002	32.796	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.006	0.009	36.211	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.820	0.870	36.845	0.054	0.054	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.018	-0.008	34.548	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.024	0.021	31.300	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.025	0.003	28.494	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.039	26.300	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.051	-0.034	23.538	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	0.012	23.553	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.009	-0.004	21.566	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.018	-0.029	23.459	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.051	0.019	21.637	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.810	-0.869	22.004	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.008	0.002	24.063	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.862	0.934	24.634	0.215	0.215	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.836	0.910	27.878	0.158	0.158	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.025	0.020	25.565	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.020	0.008	27.670	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.036	0.008	28.364	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.024	-0.021	29.776	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.015	-0.009	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.043	0.034	33.290	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.001	-0.007	35.210	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.817	-0.906	38.271	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.908	0.977	38.797	0.046	0.046	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.016	0.012	37.763	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.019	0.007	32.101	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.001	0.018	34.311	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.019	-0.002	32.380	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.005	-0.012	31.312	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.015	0.021	31.075	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.014	-0.023	26.688	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.022	-0.002	29.850	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.031	-0.031	31.603	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.876	0.944	30.620	0.152	0.152	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.039	0.018	33.641	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.011	-0.006	35.333	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.047	-0.023	34.537	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.014	-0.016	37.075	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.013	0.002	37.211	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.039	0.045	36.106	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.007	-0.007	38.047	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.009	-0.003	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.003	0.006	37.366	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.810	0.860	38.454	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.039	-0.021	35.425	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.007	0.012	33.281	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.906	0.961	29.520	0.048	0.048	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.039	0.040	26.449	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.054	-0.030	25.666	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.006	0.009	23.085	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.009	0.001	24.230	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.031	-0.034	23.138	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.029	0.007	19.652	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.794	-0.845	21.552	-0.190	-0.190	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.020	-0.010	24.690	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.060	-0.035	26.347	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.916	0.962	28.225	0.127	0.127	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.008	-0.006	27.794	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.024	-0.013	27.141	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.029	-0.007	28.441	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.019	0.012	29.191	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.007	-0.017	31.104	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.087	0.034	31.773	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.793	-0.912	34.534	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.074	-0.033	37.758	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.056	-0.007	36.645	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.025	0.009	36.136	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.028	0.014	30.420	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.013	0.011	33.585	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.010	-0.005	31.422	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.017	-0.011	32.553	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.722	-0.826	32.434	-0.117	-0.117	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.052	-0.051	29.204	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.043	-0.011	32.670	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.038	-0.059	35.442	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.044	-0.026	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.009	0.012	36.844	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.024	-0.017	37.163	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.025	-0.014	34.002	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.768	-0.867	35.630	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.080	-0.059	36.611	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.040	0.044	33.177	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.887	0.946	35.836	0.027	0.027	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.012	0.006	32.944	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.802	-0.873	35.836	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.018	0.013	34.202	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.033	0.021	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.035	0.011	30.767	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.040	-0.022	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.080	0.029	24.665	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.051	-0.034	24.142	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.001	0.010	19.089	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.016	-0.005	21.210	0.025	0.025	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.010	-0.010	17.939	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.033	0.004	13.964	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.879	-0.909	16.750	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.009	-0.002	19.615	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.033	-0.007	22.144	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.922	0.964	21.596	0.044	0.044	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.022	0.012	22.519	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.007	-0.002	20.456	0.017	0.017	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.020	-0.022	23.843	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.008	0.011	23.965	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.041	-0.023	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.047	0.026	29.463	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.786	-0.918	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.854	0.959	34.257	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.009	-0.027	34.785	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.003	33.924	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.021	-0.004	29.444	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.005	-0.015	28.621	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.012	0.015	22.981	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.028	-0.024	26.282	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.018	0.022	24.581	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.019	-0.009	26.908	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.765	-0.846	27.099	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.035	-0.046	25.599	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.017	-0.002	28.661	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.058	-0.058	31.236	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.032	-0.007	31.710	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.860	0.904	32.694	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.024	-0.010	30.980	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.024	-0.015	29.298	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.019	-0.001	27.593	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.819	0.853	29.276	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.014	0.028	23.866	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.006	-0.001	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.016	0.005	24.089	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.022	0.014	26.015	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.039	-0.041	27.744	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.904	28.045	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.021	0.026	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.009	0.012	24.598	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.004	-0.007	22.200	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	-0.013	19.532	0.021	0.021	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.006	0.011	15.392	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.015	-0.017	15.013	0.058	0.058	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.008	-0.010	10.114	-0.092	-0.092	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.036	0.012	8.004	0.063	0.063	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.824	-0.885	8.997	0.228	0.228	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.012	-0.007	10.975	0.060	0.060	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.879	0.944	11.019	-0.254	-0.254	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.843	0.918	10.633	-0.628	-0.628	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.003	0.014	14.748	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.003	-0.013	11.631	0.030	0.030	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.005	-0.017	16.375	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.019	0.023	19.607	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.028	-0.014	20.757	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.014	-0.001	24.065	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.009	-0.016	25.723	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	YCM	0	-0.038	-0.027	25.636	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.007	0.021	23.899	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.002	-0.009	20.743	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.007	0.005	16.046	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.004	0.007	18.387	0.042	0.042	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.015	0.001	14.254	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.002	-0.004	17.194	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.763	-0.836	17.502	0.134	0.134	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.048	-0.050	17.250	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.061	-0.029	19.515	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.058	-0.064	21.178	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.012	-0.018	22.357	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	THR	0	0.009	-0.005	22.501	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.011	-0.015	21.150	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.039	-0.020	17.738	0.017	0.017	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.026	-0.011	16.570	0.036	0.036	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.007	-0.010	18.703	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.044	-0.009	15.393	0.029	0.029	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.012	0.002	18.471	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.010	-0.004	16.527	0.024	0.024	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.001	0.007	19.173	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.919	0.947	21.605	-0.058	-0.058	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.004	0.004	24.365	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.010	0.034	20.433	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.022	-0.024	21.480	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.009	-0.006	17.253	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.004	-0.003	19.189	0.014	0.014	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.044	0.028	19.335	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.028	0.010	14.600	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.008	0.005	13.877	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.003	-0.016	9.525	0.022	0.022	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.022	0.014	8.624	0.148	0.148	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.012	-0.009	4.440	-0.117	-0.018	-0.001	-0.038	-0.059	0.000
298	A	298	ILE	0	-0.006	0.011	2.445	0.324	1.187	0.968	-0.511	-1.321	-0.002
299	A	299	PRO	0	-0.034	-0.009	2.595	-3.750	-2.553	0.975	-0.862	-1.310	-0.010
300	A	300	VAL	0	-0.001	-0.011	4.985	0.514	0.514	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.027	-0.008	2.626	-1.907	-0.378	0.625	-0.655	-1.499	0.008
302	A	302	PRO	0	0.028	0.025	4.071	-0.607	-0.493	0.004	-0.043	-0.075	0.000
303	A	303	VAL	0	0.005	0.006	7.533	0.526	0.526	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.021	0.022	5.917	-0.360	-0.360	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.026	0.017	10.919	0.029	0.029	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.052	-0.028	13.023	0.066	0.066	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.001	-0.007	14.604	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.879	-0.965	17.826	0.388	0.388	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.049	-0.023	20.517	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.967	0.999	24.392	-0.180	-0.180	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.028	0.001	27.837	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.038	-0.031	31.515	0.007	0.007	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.000	0.014	33.535	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.025	-0.018	34.110	0.006	0.006	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.001	0.005	36.301	0.004	0.004	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.047	0.031	34.629	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.036	-0.031	35.696	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.007	0.015	37.850	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.011	-0.022	39.727	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.002	0.001	42.425	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.027	-0.017	43.553	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.810	-0.888	42.022	0.089	0.089	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.034	-0.022	39.955	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.036	0.025	33.856	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.040	-0.012	33.109	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.019	-0.010	29.469	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.086	-0.051	28.291	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.726	-0.839	22.920	0.316	0.316	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.050	-0.027	22.791	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.009	-0.016	18.957	0.041	0.041	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.812	0.925	15.491	-0.492	-0.492	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.857	-0.939	14.316	0.662	0.662	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.010	0.014	16.429	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.009	-0.019	18.902	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.882	-0.893	21.211	0.152	0.152	0.000	0.000	0.000	0.000
336	A	336	TRP	0	0.026	-0.010	21.860	0.017	0.017	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.899	0.955	23.890	-0.172	-0.172	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.020	0.016	24.918	0.013	0.013	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.849	-0.932	27.290	0.143	0.143	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.008	-0.001	29.106	0.010	0.010	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.072	0.048	31.204	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.777	-0.863	32.145	0.107	0.107	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.009	0.019	34.129	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.089	-0.061	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.034	-0.034	30.425	0.009	0.009	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.013	-0.024	30.310	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.910	0.930	26.382	-0.141	-0.141	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.934	0.985	28.436	-0.108	-0.108	0.000	0.000	0.000	0.000
349	A	349	GLN	0	0.061	0.041	25.100	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.018	0.008	27.691	0.018	0.018	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.044	-0.001	29.732	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.017	-0.009	32.713	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	HIS	1	0.803	0.901	35.122	-0.117	-0.117	0.000	0.000	0.000	0.000
354	A	354	THR	0	0.019	0.031	36.997	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.025	-0.032	33.546	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.053	0.010	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.922	-0.957	42.198	0.070	0.070	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.043	-0.010	41.694	0.004	0.004	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.018	0.009	39.657	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.016	-0.005	34.165	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.025	-0.019	33.899	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.017	-0.015	27.464	0.008	0.008	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.041	-0.002	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.925	0.940	23.348	-0.187	-0.187	0.000	0.000	0.000	0.000
365	A	365	LEU	0	-0.031	0.004	22.022	-0.018	-0.018	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.021	-0.008	19.439	0.014	0.014	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.016	-0.012	17.569	-0.031	-0.031	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.001	-0.024	17.489	0.041	0.041	0.000	0.000	0.000	0.000
369	A	369	ASN	0	0.042	-0.007	13.609	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.007	-0.021	15.176	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.012	0.014	11.148	-0.131	-0.131	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.018	0.006	11.728	0.019	0.019	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.095	-0.065	13.539	-0.061	-0.061	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.718	-0.812	13.660	0.688	0.688	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.080	-0.072	15.426	-0.079	-0.079	0.000	0.000	0.000	0.000
376	A	376	GLN	0	0.009	0.021	17.908	0.035	0.035	0.000	0.000	0.000	0.000
377	A	377	ILE	0	-0.040	-0.028	20.545	-0.032	-0.032	0.000	0.000	0.000	0.000
378	A	378	SER	0	-0.001	0.001	23.773	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.004	-0.003	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.007	0.004	30.619	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.003	-0.007	33.877	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	VAL	0	-0.019	0.002	37.056	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.037	0.013	40.086	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.064	0.027	43.581	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.837	0.912	46.442	-0.078	-0.078	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.030	0.017	48.460	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	SER	0	-0.046	-0.023	46.001	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	PRO	0	-0.005	-0.009	45.375	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	THR	0	0.007	0.012	41.785	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	PRO	0	-0.029	-0.004	37.106	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.002	0.003	36.256	0.003	0.003	0.000	0.000	0.000	0.000

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