FMO DATABASE

FMODB ID: LNN29

Calculation Name: 3C0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0K

Chain ID: A

ChEMBL ID:

UniProt ID: P75876

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DLY=1,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6768920.573747
FMO2-HF: Nuclear repulsion	6613408.594566
FMO2-HF: Total energy	-155511.979181
FMO2-MP2: Total energy	-155964.888352

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:2: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.
-3.161	-1.394	-0.003	-0.562	-1.201	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ARG	1	0.894	0.944	3.661	-2.004	-0.639	-0.001	-0.534	-0.829	0.003
4	A	5	LEU	0	-0.009	-0.005	6.386	0.438	0.438	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.029	-0.012	9.922	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.026	12.387	0.096	0.096	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.011	-0.008	15.747	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.995	0.980	19.041	0.065	0.065	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.069	-0.031	20.628	0.018	0.018	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.893	0.942	20.009	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.730	-0.852	17.674	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.864	0.912	19.123	0.080	0.080	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.041	0.022	19.864	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.066	0.036	15.319	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.010	0.008	18.513	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.839	0.926	20.890	0.091	0.091	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.949	0.970	19.033	0.176	0.176	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.012	-0.001	20.609	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.008	0.008	18.160	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.052	-0.045	17.387	0.035	0.035	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.018	0.022	14.455	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.021	-0.001	17.377	0.050	0.050	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.075	0.022	18.242	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.026	0.000	19.194	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.053	-0.023	18.462	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.000	-0.001	14.023	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.057	-0.022	15.745	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.878	0.911	12.463	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.012	0.020	9.033	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.800	-0.866	8.191	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.029	0.002	6.417	0.277	0.277	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.908	0.945	5.591	-3.931	-3.931	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.004	0.016	7.100	0.725	0.725	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.024	-0.026	8.275	-0.640	-0.640	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.048	-0.041	10.956	0.070	0.070	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.026	-0.004	13.240	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.873	-0.912	6.080	4.058	4.058	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.010	-0.001	6.410	-0.189	-0.189	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.037	-0.012	4.776	1.032	1.116	-0.001	-0.007	-0.076	0.000
40	A	41	ASP	-1	-0.789	-0.889	4.516	-3.147	-2.829	-0.001	-0.021	-0.296	0.000
41	A	42	ILE	0	-0.036	-0.008	6.433	0.297	0.297	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.042	0.016	8.464	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.772	-0.890	11.360	-0.229	-0.229	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.019	-0.009	13.614	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.054	-0.027	15.362	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.023	0.016	11.047	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.850	0.920	10.293	0.248	0.248	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.033	-0.015	7.501	0.162	0.162	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.049	-0.031	10.761	0.108	0.108	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.008	-0.019	11.140	0.071	0.071	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.838	0.938	6.378	1.003	1.003	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.023	0.003	8.828	0.038	0.038	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.012	0.018	9.136	0.159	0.159	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.007	-0.009	9.732	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.027	-0.008	11.658	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.029	-0.031	13.802	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.006	0.009	16.274	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.022	0.017	18.944	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.040	-0.032	19.804	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.056	-0.025	18.129	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.926	0.980	14.328	-0.422	-0.422	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.058	0.024	12.344	0.104	0.104	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.779	0.883	14.067	-0.294	-0.294	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.023	-0.019	13.389	0.044	0.044	0.000	0.000	0.000	0.000
65	A	66	TRP	0	0.007	0.018	10.914	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.016	-0.034	11.848	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.020	-0.012	12.910	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.859	-0.928	14.389	-0.472	-0.472	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.001	-0.010	11.274	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.014	0.006	10.538	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.792	-0.841	12.709	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.006	0.006	9.868	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.049	-0.033	9.740	0.055	0.055	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.814	-0.918	11.627	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.053	0.009	14.181	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.020	0.011	17.322	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.075	-0.026	15.007	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.032	-0.002	15.272	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.025	0.022	19.353	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.867	0.924	16.045	0.169	0.169	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.798	0.901	16.549	0.082	0.082	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.038	0.018	22.130	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.042	0.022	24.875	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.067	-0.037	22.921	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.004	0.007	26.134	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.030	0.000	27.883	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.972	1.005	30.168	0.029	0.029	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.128	-0.069	31.355	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.787	0.843	28.748	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.820	-0.875	34.436	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.087	-0.053	36.299	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.017	-0.006	35.249	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.022	0.027	38.333	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.014	-0.002	40.055	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.866	0.948	41.884	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.897	-0.967	41.664	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.006	0.002	44.081	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.080	-0.040	39.183	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.807	-0.864	40.640	0.028	0.028	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.005	-0.042	37.727	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.000	-0.016	33.211	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.800	0.891	29.614	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.022	-0.009	28.055	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.027	-0.007	23.091	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.008	-0.019	26.869	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.016	0.003	22.968	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.736	-0.881	20.781	0.123	0.123	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.049	-0.042	22.372	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.764	-0.835	24.074	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.024	-0.008	20.347	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.000	-0.006	18.053	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.000	-0.005	17.331	0.017	0.017	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.072	-0.029	18.699	0.034	0.034	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.017	0.002	18.528	0.018	0.018	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.034	-0.015	22.393	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.032	0.007	24.358	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.734	-0.790	28.110	0.061	0.061	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.742	0.783	31.881	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.012	-0.007	34.090	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.081	0.044	37.567	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.013	-0.025	37.116	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.007	0.015	35.013	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.001	0.009	29.415	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.013	-0.018	31.238	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.015	-0.004	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.022	-0.019	26.276	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.021	-0.009	20.983	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.001	-0.011	22.984	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.020	-0.014	18.268	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.047	0.005	15.760	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.018	-0.006	14.211	0.046	0.046	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.025	-0.008	15.063	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.738	-0.824	18.277	0.299	0.299	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.003	0.006	9.135	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.005	-0.006	11.349	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.807	0.875	15.742	-0.319	-0.319	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.019	0.008	17.275	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.014	0.012	15.576	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.016	0.000	17.733	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.019	0.005	20.296	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.027	-0.015	20.532	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.006	0.011	21.111	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.006	0.003	22.976	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.035	0.014	25.500	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.067	-0.037	24.846	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.083	-0.046	25.161	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.062	-0.066	27.729	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.010	-0.001	31.118	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.952	-0.975	32.247	0.021	0.021	0.000	0.000	0.000	0.000
150	A	151	CYM	-1	-0.766	-0.754	32.642	0.038	0.038	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.000	0.021	32.978	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.053	-0.034	27.440	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.058	0.013	31.016	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.763	-0.837	26.785	0.192	0.192	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.820	0.876	29.493	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.002	-0.034	26.134	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.823	-0.887	28.111	0.151	0.151	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.012	0.003	28.256	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.014	-0.015	28.464	0.015	0.015	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.053	-0.038	24.527	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.848	0.908	22.825	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.864	0.934	23.869	-0.215	-0.215	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.883	0.943	24.953	-0.158	-0.158	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.788	-0.848	18.997	0.347	0.347	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.009	-0.007	19.992	0.054	0.054	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.066	-0.013	19.932	0.042	0.042	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.778	-0.875	22.894	0.224	0.224	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.065	-0.027	25.773	0.009	0.009	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.010	-0.001	25.274	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.027	-0.014	28.567	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.035	0.030	30.842	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.008	0.003	31.146	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.066	-0.027	26.462	0.013	0.013	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.033	-0.026	29.181	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.077	0.046	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.977	-0.981	34.735	0.056	0.056	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.009	-0.020	36.604	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.004	0.007	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.017	0.014	39.534	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.017	-0.011	42.649	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.016	-0.015	44.170	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.009	0.002	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.032	-0.016	43.957	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.028	-0.004	40.765	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.854	-0.944	43.551	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.773	-0.866	42.686	0.031	0.031	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.006	0.014	44.067	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.013	0.009	47.481	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.056	-0.012	47.736	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.870	0.922	47.701	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.028	-0.007	44.763	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.006	-0.004	45.607	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.055	-0.019	40.033	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.777	-0.883	41.297	0.074	0.074	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.007	-0.014	35.519	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.053	-0.025	36.685	0.011	0.011	0.000	0.000	0.000	0.000
197	A	198	HIS	0	-0.021	-0.009	37.418	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.023	0.038	39.485	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.058	-0.035	37.961	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.738	0.870	34.208	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.012	-0.018	31.614	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.087	0.037	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.015	-0.013	37.464	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.009	-0.004	37.446	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.057	0.030	35.284	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.768	-0.853	35.648	0.054	0.054	0.000	0.000	0.000	0.000
207	A	208	GLN	0	0.011	0.007	37.552	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.845	0.923	37.604	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.839	-0.942	41.018	0.015	0.015	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.045	-0.027	43.080	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.764	0.869	41.390	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.001	0.005	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.001	-0.003	47.796	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.027	-0.032	49.332	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.854	0.929	49.025	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.820	0.911	51.643	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.061	-0.074	51.679	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.014	-0.010	55.740	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.911	-0.920	58.308	0.010	0.010	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.076	-0.054	61.091	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.891	0.964	60.316	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.817	0.896	61.650	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.005	-0.027	55.716	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.009	0.009	56.274	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.037	-0.033	51.015	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.019	-0.015	51.727	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.010	-0.008	47.547	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.038	0.025	48.118	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.081	0.037	42.135	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.013	-0.003	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.010	-0.005	47.742	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.014	0.002	47.007	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.020	-0.008	45.319	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.023	0.018	49.987	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.022	0.010	50.748	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.026	-0.007	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.003	-0.005	52.036	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.051	0.007	55.099	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.076	-0.021	52.777	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.014	-0.008	55.525	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.013	0.007	56.867	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.048	0.006	58.643	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.041	-0.021	60.648	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.013	-0.021	62.291	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.005	0.015	55.744	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.008	0.018	58.744	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.006	-0.009	53.878	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.003	0.006	54.204	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.798	-0.912	49.183	0.054	0.054	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.017	0.015	50.041	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.092	-0.056	48.767	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.008	-0.024	50.878	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.814	-0.896	48.841	0.056	0.056	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.015	-0.009	47.863	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.004	0.000	49.314	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.856	-0.913	52.725	0.041	0.041	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.004	-0.002	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.038	-0.004	50.781	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.872	0.914	51.831	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.021	0.012	51.429	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.037	0.021	47.996	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.012	0.010	51.979	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.808	-0.881	55.320	0.028	0.028	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.055	-0.016	49.662	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.062	-0.062	51.055	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.812	0.910	54.822	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.014	0.015	54.975	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.801	-0.890	59.210	0.019	0.019	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.037	0.002	58.765	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.050	-0.024	61.820	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.836	0.922	62.227	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.027	-0.014	58.408	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.893	-0.929	59.811	0.026	0.026	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.010	-0.018	54.756	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.008	0.001	57.525	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.938	0.971	54.802	-0.043	-0.043	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.874	-0.953	55.644	0.040	0.040	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.907	-0.952	53.536	0.049	0.049	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.039	0.014	51.491	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.015	0.003	50.326	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.907	0.944	55.104	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.043	0.039	57.898	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.015	0.007	54.295	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.943	0.971	55.583	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.027	-0.010	60.966	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.011	-0.027	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.840	0.903	61.129	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.864	-0.914	63.714	0.029	0.029	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.799	0.890	66.142	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.001	0.008	67.274	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.823	-0.877	64.379	0.023	0.023	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.823	0.910	63.971	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	294	PHE	0	-0.005	-0.002	60.274	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.838	-0.908	61.501	0.017	0.017	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.026	-0.017	55.128	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.002	0.002	53.987	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.009	0.014	49.367	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.021	-0.021	49.568	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.843	-0.935	44.470	0.044	0.044	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.029	-0.004	44.617	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.067	0.030	43.076	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	DLY	1	0.981	0.992	33.435	-0.089	-0.089	0.000	0.000	0.000	0.000
303	A	304	PHE	0	-0.037	-0.001	34.978	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	DVA	0	-0.012	0.011	41.145	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.859	-0.987	42.666	0.064	0.064	0.000	0.000	0.000	0.000
306	A	307	ASN	0	0.020	0.014	35.209	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	DLY	1	0.971	0.990	36.866	-0.118	-0.118	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.056	-0.060	33.865	0.010	0.010	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.006	0.003	31.835	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.065	0.018	34.154	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.102	-0.028	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.125	0.059	39.023	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	DAL	0	-0.019	0.009	40.834	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	CYS	0	-0.021	0.014	43.103	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.883	0.924	44.404	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.142	0.086	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.011	-0.019	41.044	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.834	0.916	48.017	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.876	-0.942	50.802	0.039	0.039	0.000	0.000	0.000	0.000
320	A	321	ILE	0	-0.033	-0.021	49.186	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.018	0.009	48.669	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.021	0.027	52.671	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.036	-0.020	55.577	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.021	0.010	54.368	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.032	0.016	54.609	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.007	-0.012	58.048	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.008	0.008	58.927	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.022	0.033	57.027	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	ASN	0	0.055	0.031	61.514	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.851	-0.933	62.915	0.011	0.011	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.027	-0.023	62.102	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.027	-0.003	60.599	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.047	-0.040	54.429	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.001	0.003	52.058	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.020	0.016	49.621	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.025	-0.040	48.118	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	PHE	0	0.058	-0.002	43.126	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.010	-0.048	41.180	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	CYS	0	0.031	0.025	36.951	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.014	0.011	36.041	0.005	0.005	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.021	0.014	33.605	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.070	-0.040	34.657	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.043	0.027	37.450	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.042	-0.026	36.389	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	SER	0	0.087	0.014	38.523	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.823	-0.894	40.386	0.022	0.022	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.093	-0.038	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	PHE	0	0.047	0.015	42.666	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.004	0.001	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.913	0.957	44.260	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.022	0.026	44.907	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.017	0.011	47.615	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.001	0.004	50.775	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.893	-0.954	50.714	0.028	0.028	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.074	-0.054	52.663	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.023	-0.009	54.450	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	ILE	0	0.014	0.009	56.646	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.840	-0.907	56.849	0.029	0.029	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.077	-0.040	58.590	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.024	0.007	60.339	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.739	0.845	60.768	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.852	-0.903	59.343	0.015	0.015	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.031	-0.041	54.601	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLN	0	-0.005	0.005	55.871	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	PHE	0	0.005	0.001	49.703	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.009	-0.010	52.406	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.777	-0.851	48.113	0.010	0.010	0.000	0.000	0.000	0.000
368	A	369	GLN	0	-0.011	-0.005	42.536	0.004	0.004	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.020	-0.001	43.534	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.922	0.958	34.121	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	372	GLN	0	-0.003	0.005	32.001	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.050	0.032	37.417	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.044	0.018	35.712	0.002	0.002	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.757	-0.847	33.629	0.028	0.028	0.000	0.000	0.000	0.000
375	A	376	HIS	0	-0.087	-0.053	31.573	0.012	0.012	0.000	0.000	0.000	0.000
376	A	377	PRO	0	0.034	0.022	29.138	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.030	-0.017	29.126	0.007	0.007	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.015	0.030	23.282	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.028	0.002	27.377	0.005	0.005	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.053	-0.021	22.440	0.003	0.003	0.000	0.000	0.000	0.000
381	A	382	TYR	0	-0.022	-0.032	24.037	0.007	0.007	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.055	0.034	25.940	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.866	-0.937	25.665	0.052	0.052	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.006	0.000	28.503	0.008	0.008	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.035	-0.007	29.080	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	TYR	0	-0.058	-0.077	31.618	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.044	-0.008	34.239	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	LYS	1	0.826	0.902	35.430	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.053	0.017	40.548	0.003	0.003	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.044	-0.015	44.150	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	ALA	0	0.057	0.046	47.536	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	CYS	0	-0.068	-0.048	50.863	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	ARG	1	0.898	0.921	53.576	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	395	VAL	0	0.001	0.011	57.255	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	MET	0	0.009	0.044	59.953	-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:2:SER)