FMO DATABASE

FMODB ID: 49K9N

Calculation Name: 4LCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LCM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y7D1

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

Apendix: None

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6931893.698496
FMO2-HF: Nuclear repulsion	6774349.185967
FMO2-HF: Total energy	-157544.512529
FMO2-MP2: Total energy	-157994.172526

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
-33.652	-28.166	0.934	-2.539	-3.882	0.012

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.893 / q_NPA : -0.946

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	14	VAL	0	0.021	0.008	3.593	-7.488	-5.347	0.017	-0.939	-1.219	0.005
4	A	15	VAL	0	0.070	0.039	2.912	-9.045	-7.184	0.718	-0.913	-1.666	0.011
5	A	16	LEU	0	0.016	0.013	3.285	-7.857	-7.178	0.023	-0.193	-0.510	0.001
6	A	17	MET	0	-0.028	0.031	5.791	-5.268	-5.268	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.780	-0.877	7.801	26.051	26.051	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.090	-0.070	7.243	-2.691	-2.691	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.014	0.015	9.708	-1.994	-1.994	0.000	0.000	0.000	0.000
10	A	21	PHE	0	0.035	0.008	11.914	-1.823	-1.823	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.863	0.921	9.006	-27.117	-27.117	0.000	0.000	0.000	0.000
12	A	23	LYN	0	0.103	0.069	12.644	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	24	ALA	0	0.002	0.046	15.930	-1.009	-1.009	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.015	-0.011	17.864	-0.879	-0.879	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.946	-0.962	17.674	16.086	16.086	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.051	-0.055	19.324	-0.784	-0.784	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.066	-0.024	21.666	-0.721	-0.721	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.032	-0.013	19.729	-0.704	-0.704	0.000	0.000	0.000	0.000
19	A	30	ILE	0	-0.002	-0.006	18.219	-0.411	-0.411	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.010	0.000	22.570	0.173	0.173	0.000	0.000	0.000	0.000
21	A	32	GLY	0	0.053	0.020	20.866	0.118	0.118	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.039	-0.016	18.019	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.008	-0.010	18.784	0.415	0.415	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.018	0.007	13.124	-0.236	-0.236	0.000	0.000	0.000	0.000
25	A	36	MET	0	-0.010	0.000	16.000	0.087	0.087	0.000	0.000	0.000	0.000
26	A	37	ALA	0	0.016	-0.001	13.493	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.867	0.954	15.587	-14.499	-14.499	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.655	-0.786	16.059	16.085	16.085	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.010	0.012	18.092	-0.380	-0.380	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.064	-0.070	18.075	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.027	0.018	19.152	-0.421	-0.421	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.849	0.945	12.560	-19.087	-19.087	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.012	0.000	11.272	1.204	1.204	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.008	-0.025	14.033	-1.824	-1.824	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.054	-0.043	9.204	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.007	-0.020	13.558	-1.538	-1.538	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.837	0.928	9.805	-23.493	-23.493	0.000	0.000	0.000	0.000
38	A	49	CYS	0	-0.031	-0.003	15.285	-0.631	-0.631	0.000	0.000	0.000	0.000
39	A	50	PHE	0	0.010	0.010	12.286	0.409	0.409	0.000	0.000	0.000	0.000
40	A	51	GLY	0	0.053	0.014	18.313	-0.591	-0.591	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.027	0.037	21.309	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.844	0.908	24.826	-9.544	-9.544	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.042	-0.043	27.128	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.036	0.015	27.893	0.210	0.210	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.814	0.911	30.052	-8.592	-8.592	0.000	0.000	0.000	0.000
46	A	57	ARG	1	0.868	0.919	28.866	-9.914	-9.914	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.798	-0.897	32.863	9.044	9.044	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.859	-0.934	35.379	8.361	8.361	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.080	-0.037	35.525	-0.261	-0.261	0.000	0.000	0.000	0.000
50	A	61	ASN	0	-0.034	-0.014	35.143	0.188	0.188	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.045	-0.009	30.462	0.600	0.600	0.000	0.000	0.000	0.000
52	A	63	LEU	0	0.009	-0.013	27.522	-0.158	-0.158	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.003	0.017	27.649	0.406	0.406	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.041	0.025	24.076	0.115	0.115	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.025	-0.004	22.164	-0.527	-0.527	0.000	0.000	0.000	0.000
56	A	67	GLN	0	-0.033	-0.028	22.302	0.849	0.849	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.034	-0.005	21.406	-0.262	-0.262	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.830	-0.910	23.294	10.647	10.647	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.012	0.000	26.244	-0.377	-0.377	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.014	0.001	28.038	0.206	0.206	0.000	0.000	0.000	0.000
61	A	72	CYS	0	-0.040	-0.021	27.446	0.061	0.061	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.855	0.909	30.016	-9.170	-9.170	0.000	0.000	0.000	0.000
63	A	74	LEU	0	0.029	0.012	28.800	0.302	0.302	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.040	0.014	30.759	0.152	0.152	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.021	-0.028	31.921	-0.212	-0.212	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.072	0.053	28.718	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	78	THR	0	-0.007	0.005	30.540	0.130	0.130	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.802	0.910	33.600	-8.500	-8.500	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.025	0.046	28.235	-0.228	-0.228	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.046	0.010	30.735	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.013	-0.023	33.998	-0.219	-0.219	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.034	-0.019	34.719	-0.262	-0.262	0.000	0.000	0.000	0.000
73	A	84	ILE	0	0.003	0.003	31.240	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	85	MET	0	-0.007	0.017	35.842	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.008	-0.009	39.146	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.002	-0.010	36.167	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.015	0.006	37.202	-0.227	-0.227	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.054	-0.016	40.692	-0.190	-0.190	0.000	0.000	0.000	0.000
79	A	90	MET	0	-0.085	-0.026	41.132	-0.188	-0.188	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.774	-0.875	39.099	7.735	7.735	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.850	0.918	40.578	-7.292	-7.292	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.010	0.014	45.933	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.033	-0.010	47.140	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.026	-0.036	46.048	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.932	0.985	47.163	-5.881	-5.881	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.030	-0.006	40.787	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.791	-0.863	45.423	6.844	6.844	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.871	-0.906	47.934	5.762	5.762	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.010	-0.019	49.915	0.064	0.064	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.040	-0.011	48.274	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.836	-0.904	51.379	5.476	5.476	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.875	0.937	52.457	-5.849	-5.849	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.016	0.012	49.923	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.038	-0.027	47.798	0.049	0.049	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.031	0.020	52.546	0.007	0.007	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.743	-0.841	53.337	5.840	5.840	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.009	0.012	48.604	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.095	-0.065	52.671	0.033	0.033	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.008	0.020	55.062	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.080	-0.028	53.017	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	112	PRO	0	0.035	0.032	55.836	0.013	0.013	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.044	-0.044	53.424	0.118	0.118	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.026	-0.012	53.358	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.880	-0.911	54.182	5.322	5.322	0.000	0.000	0.000	0.000
105	A	116	GLY	0	-0.004	-0.026	55.582	0.092	0.092	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.023	-0.009	54.620	0.012	0.012	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.872	-0.932	59.707	4.913	4.913	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.901	-0.962	62.627	4.875	4.875	0.000	0.000	0.000	0.000
109	A	120	ALA	0	-0.083	-0.033	64.781	0.007	0.007	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.018	0.020	61.708	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	ASN	0	-0.038	-0.020	61.047	0.074	0.074	0.000	0.000	0.000	0.000
112	A	123	PRO	0	-0.018	-0.010	58.638	0.041	0.041	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.874	0.919	59.607	-5.173	-5.173	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.029	-0.019	57.605	0.113	0.113	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.829	0.901	54.401	-5.724	-5.724	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.875	-0.925	58.232	5.116	5.116	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.839	0.922	52.458	-5.732	-5.732	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.866	0.922	55.434	-5.617	-5.617	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.040	0.018	53.759	0.104	0.104	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.816	0.883	53.038	-5.559	-5.559	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.051	0.030	47.718	0.093	0.093	0.000	0.000	0.000	0.000
122	A	133	THR	0	-0.006	0.004	46.505	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.073	0.012	42.709	0.071	0.071	0.000	0.000	0.000	0.000
124	A	135	ARG	1	0.897	0.927	40.645	-7.045	-7.045	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.053	0.072	41.775	0.147	0.147	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.053	-0.025	42.633	0.112	0.112	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.022	-0.031	38.302	0.131	0.131	0.000	0.000	0.000	0.000
128	A	139	THR	0	-0.055	-0.045	37.627	0.203	0.203	0.000	0.000	0.000	0.000
129	A	140	HIS	0	-0.021	-0.006	36.972	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.071	0.045	40.510	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	142	SER	0	-0.033	-0.016	43.389	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.101	0.055	45.566	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.024	-0.013	45.173	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.082	0.040	43.624	0.205	0.205	0.000	0.000	0.000	0.000
135	A	146	TYR	0	-0.042	-0.031	38.653	0.045	0.045	0.000	0.000	0.000	0.000
136	A	147	VAL	0	0.035	0.007	43.655	0.018	0.018	0.000	0.000	0.000	0.000
137	A	148	PHE	0	0.052	0.010	39.121	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.008	0.008	38.349	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	HIS	0	0.042	0.030	42.448	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.000	0.001	45.903	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.069	0.044	48.356	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	153	LEU	0	0.019	0.013	47.111	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.873	0.931	44.564	-6.879	-6.879	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.866	-0.925	49.365	5.728	5.728	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.040	-0.020	52.917	-0.118	-0.118	0.000	0.000	0.000	0.000
146	A	157	VAL	0	-0.018	-0.037	50.003	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.010	0.008	52.342	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	159	GLN	0	-0.071	-0.034	53.900	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.008	0.018	56.164	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	161	HIS	0	0.056	0.021	56.611	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.102	-0.050	51.719	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	163	GLN	0	0.019	0.008	56.325	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.008	0.008	59.305	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.027	-0.017	56.038	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.817	-0.919	57.879	5.422	5.422	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.840	0.921	59.557	-4.891	-4.891	0.000	0.000	0.000	0.000
157	A	168	PHE	0	-0.043	-0.023	59.897	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.010	0.020	58.439	0.021	0.021	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.034	0.001	54.138	0.101	0.101	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.033	0.004	50.442	0.094	0.094	0.000	0.000	0.000	0.000
161	A	172	ASN	0	0.096	0.037	49.661	0.020	0.020	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.788	0.878	41.813	-7.154	-7.154	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.069	-0.044	45.959	0.126	0.126	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.043	0.026	49.739	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	176	PRO	0	-0.051	-0.021	48.489	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	177	PRO	0	0.001	0.015	51.480	0.028	0.028	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.047	-0.018	49.303	0.155	0.155	0.000	0.000	0.000	0.000
168	A	179	VAL	0	0.007	-0.002	46.906	-0.086	-0.086	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.040	-0.030	48.496	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.745	-0.834	50.407	5.725	5.725	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.027	-0.021	48.213	0.133	0.133	0.000	0.000	0.000	0.000
172	A	183	GLY	0	-0.045	-0.032	45.699	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.029	-0.002	46.685	0.036	0.036	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.854	-0.939	44.046	6.830	6.830	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.031	0.002	35.294	0.009	0.009	0.000	0.000	0.000	0.000
176	A	187	ILE	0	0.031	0.011	41.023	0.033	0.033	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.021	0.016	35.187	0.045	0.045	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.050	0.006	39.171	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.028	-0.016	40.565	0.163	0.163	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.006	0.005	42.290	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	192	ILE	0	0.047	0.013	37.246	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.775	-0.870	40.536	7.484	7.484	0.000	0.000	0.000	0.000
183	A	194	TRP	0	0.002	0.003	42.648	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.013	0.011	41.685	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.016	0.002	42.752	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.875	0.920	43.314	-6.499	-6.499	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.009	0.014	45.990	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	199	VAL	0	0.046	0.014	42.176	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.770	-0.856	45.619	6.536	6.536	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.729	0.815	47.703	-6.055	-6.055	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.059	-0.015	48.059	-0.117	-0.117	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.035	-0.042	45.837	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.009	0.013	49.249	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.028	-0.001	46.167	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.804	-0.906	45.554	6.833	6.833	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.017	-0.024	41.185	0.121	0.121	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.773	-0.850	40.061	7.919	7.919	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.036	-0.024	41.497	0.087	0.087	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.015	-0.016	40.361	0.052	0.052	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.026	-0.008	35.476	0.139	0.139	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.040	-0.030	37.562	0.309	0.309	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.859	-0.920	38.795	6.899	6.899	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.020	-0.010	39.441	0.037	0.037	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.003	0.004	33.509	0.160	0.160	0.000	0.000	0.000	0.000
205	A	216	CYS	0	-0.048	-0.028	34.287	0.275	0.275	0.000	0.000	0.000	0.000
206	A	217	ALA	0	0.031	0.016	34.642	0.210	0.210	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.017	0.002	35.510	0.109	0.109	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.012	0.016	29.580	0.212	0.212	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.009	0.006	30.878	0.356	0.356	0.000	0.000	0.000	0.000
210	A	221	ILE	0	-0.087	-0.041	30.194	0.340	0.340	0.000	0.000	0.000	0.000
211	A	222	THR	0	0.071	0.028	32.328	-0.271	-0.271	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.846	-0.902	30.180	9.416	9.416	0.000	0.000	0.000	0.000
213	A	224	MET	0	-0.003	-0.015	30.313	0.209	0.209	0.000	0.000	0.000	0.000
214	A	225	THR	0	-0.017	-0.022	33.656	-0.258	-0.258	0.000	0.000	0.000	0.000
215	A	226	PHE	0	0.011	-0.004	36.571	0.177	0.177	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.786	0.899	39.350	-6.864	-6.864	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.047	0.021	35.840	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	229	GLN	0	0.065	0.014	39.429	0.023	0.023	0.000	0.000	0.000	0.000
219	A	230	GLN	0	-0.025	-0.002	42.585	-0.125	-0.125	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.832	0.909	36.347	-8.232	-8.232	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.048	0.022	39.404	0.198	0.198	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.812	-0.905	37.930	8.144	8.144	0.000	0.000	0.000	0.000
223	A	234	MET	0	-0.034	-0.002	33.315	0.203	0.203	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.040	-0.018	35.002	0.221	0.221	0.000	0.000	0.000	0.000
225	A	236	ALA	0	0.032	0.014	36.370	0.151	0.151	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.787	0.877	30.718	-9.360	-9.360	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.830	0.907	31.319	-8.284	-8.284	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.044	0.023	28.677	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	240	ASP	-1	-0.812	-0.859	30.689	8.598	8.598	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.017	0.008	30.859	0.460	0.460	0.000	0.000	0.000	0.000
231	A	242	THR	0	0.015	0.012	28.145	-0.144	-0.144	0.000	0.000	0.000	0.000
232	A	243	HIS	0	0.021	0.009	30.545	0.204	0.204	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.767	0.843	24.072	-11.707	-11.707	0.000	0.000	0.000	0.000
234	A	245	ASN	0	-0.100	-0.061	30.466	-0.300	-0.300	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.021	0.007	32.222	0.200	0.200	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.026	-0.010	34.184	0.003	0.003	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.784	-0.910	32.939	9.217	9.217	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.009	0.019	29.161	0.275	0.275	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.883	0.955	28.238	-9.386	-9.386	0.000	0.000	0.000	0.000
240	A	251	LEU	0	0.015	0.013	25.317	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	252	ARG	1	0.904	0.946	29.964	-8.827	-8.827	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.056	-0.060	33.036	0.201	0.201	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.873	-0.936	34.660	8.116	8.116	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.908	-0.910	36.486	7.873	7.873	0.000	0.000	0.000	0.000
245	A	256	THR	0	-0.059	-0.026	37.784	-0.203	-0.203	0.000	0.000	0.000	0.000
246	A	266	CYS	0	-0.016	0.012	43.419	0.019	0.019	0.000	0.000	0.000	0.000
247	A	267	PHE	0	-0.001	-0.027	41.713	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.089	0.039	39.905	0.156	0.156	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.003	0.021	37.987	0.218	0.218	0.000	0.000	0.000	0.000
250	A	270	GLN	0	-0.002	-0.037	36.091	0.112	0.112	0.000	0.000	0.000	0.000
251	A	271	GLY	0	-0.022	-0.012	36.108	0.183	0.183	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.021	0.044	33.151	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.005	-0.003	33.221	0.168	0.168	0.000	0.000	0.000	0.000
254	A	274	SER	0	0.027	-0.012	28.695	-0.193	-0.193	0.000	0.000	0.000	0.000
255	A	275	SER	0	0.001	0.034	27.214	0.121	0.121	0.000	0.000	0.000	0.000
256	A	276	PRO	0	0.028	-0.003	22.593	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	277	GLY	0	0.039	-0.001	23.106	0.117	0.117	0.000	0.000	0.000	0.000
258	A	278	SER	0	-0.040	-0.014	24.065	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	279	TYR	0	0.016	-0.013	25.096	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	280	MET	0	0.005	0.009	18.704	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	281	LYS	1	0.819	0.903	23.655	-10.314	-10.314	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.015	0.014	26.042	-0.170	-0.170	0.000	0.000	0.000	0.000
263	A	283	LEU	0	0.011	0.001	22.700	-0.108	-0.108	0.000	0.000	0.000	0.000
264	A	284	HIS	0	-0.007	-0.023	21.081	-0.265	-0.265	0.000	0.000	0.000	0.000
265	A	285	SER	0	-0.079	-0.043	24.068	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.017	-0.022	27.043	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.065	-0.023	20.338	-0.086	-0.086	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.823	0.900	24.260	-11.020	-11.020	0.000	0.000	0.000	0.000
269	A	289	ARG	1	0.795	0.864	25.899	-9.933	-9.933	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.781	-0.883	29.075	9.775	9.775	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.009	0.004	30.786	-0.214	-0.214	0.000	0.000	0.000	0.000
272	A	292	LEU	0	-0.059	-0.017	31.242	-0.233	-0.233	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.031	0.010	31.027	-0.188	-0.188	0.000	0.000	0.000	0.000
274	A	294	LEU	0	0.019	-0.002	34.143	-0.247	-0.247	0.000	0.000	0.000	0.000
275	A	295	GLN	0	-0.015	-0.005	34.662	0.130	0.130	0.000	0.000	0.000	0.000
276	A	296	PRO	0	0.007	-0.007	32.612	0.058	0.058	0.000	0.000	0.000	0.000
277	A	297	GLY	0	0.033	0.025	33.660	0.137	0.137	0.000	0.000	0.000	0.000
278	A	298	THR	0	-0.040	-0.048	36.374	-0.060	-0.060	0.000	0.000	0.000	0.000
279	A	299	VAL	0	0.010	-0.004	29.951	0.029	0.029	0.000	0.000	0.000	0.000
280	A	300	ASP	-1	-0.790	-0.855	31.502	9.508	9.508	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.042	-0.022	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	302	MET	0	-0.069	-0.027	31.801	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.006	-0.008	26.056	0.103	0.103	0.000	0.000	0.000	0.000
284	A	304	GLN	0	-0.021	0.002	31.119	0.309	0.309	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.060	-0.025	32.792	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	306	ALA	0	-0.008	-0.018	34.662	-0.219	-0.219	0.000	0.000	0.000	0.000
287	A	307	LEU	0	-0.107	-0.031	36.506	-0.246	-0.246	0.000	0.000	0.000	0.000
288	A	308	GLU	-1	-0.768	-0.874	39.205	6.932	6.932	0.000	0.000	0.000	0.000
289	A	309	PRO	0	0.054	0.007	40.391	0.097	0.097	0.000	0.000	0.000	0.000
290	A	310	ARG	1	0.852	0.919	41.039	-6.536	-6.536	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.052	-0.014	41.409	0.043	0.043	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.819	-0.891	35.870	8.729	8.729	0.000	0.000	0.000	0.000
293	A	313	GLU	-1	-0.877	-0.926	37.218	8.122	8.122	0.000	0.000	0.000	0.000
294	A	314	GLN	0	0.025	0.009	38.760	0.185	0.185	0.000	0.000	0.000	0.000
295	A	315	MET	0	-0.029	0.004	33.239	0.071	0.071	0.000	0.000	0.000	0.000
296	A	316	ASN	0	-0.005	-0.008	33.057	0.410	0.410	0.000	0.000	0.000	0.000
297	A	317	GLN	0	-0.027	-0.009	35.193	0.009	0.009	0.000	0.000	0.000	0.000
298	A	318	HIS	0	0.031	0.030	37.528	0.117	0.117	0.000	0.000	0.000	0.000
299	A	319	MET	0	-0.053	-0.038	32.588	0.199	0.199	0.000	0.000	0.000	0.000
300	A	320	ASP	-1	-0.802	-0.878	32.157	9.685	9.685	0.000	0.000	0.000	0.000
301	A	321	ALA	0	-0.030	-0.011	33.380	0.095	0.095	0.000	0.000	0.000	0.000
302	A	322	SER	0	-0.078	-0.047	34.937	-0.241	-0.241	0.000	0.000	0.000	0.000
303	A	323	PRO	0	0.021	0.007	31.127	0.208	0.208	0.000	0.000	0.000	0.000
304	A	324	HIS	0	-0.005	-0.004	31.259	0.393	0.393	0.000	0.000	0.000	0.000
305	A	325	ILE	0	-0.050	-0.010	33.269	0.032	0.032	0.000	0.000	0.000	0.000
306	A	326	ASN	0	0.027	0.010	26.045	0.183	0.183	0.000	0.000	0.000	0.000
307	A	327	TYR	0	0.007	-0.035	29.382	0.177	0.177	0.000	0.000	0.000	0.000
308	A	328	GLY	0	0.011	0.013	26.897	0.095	0.095	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.038	0.017	24.859	0.378	0.378	0.000	0.000	0.000	0.000
310	A	330	PRO	0	-0.026	-0.023	19.643	0.142	0.142	0.000	0.000	0.000	0.000
311	A	331	MET	0	-0.003	0.007	21.105	0.509	0.509	0.000	0.000	0.000	0.000
312	A	332	PRO	0	-0.011	-0.001	21.771	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	333	MET	0	0.009	0.001	23.925	-0.408	-0.408	0.000	0.000	0.000	0.000
314	A	334	VAL	0	-0.016	0.007	27.179	-0.342	-0.342	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.040	-0.015	25.578	0.528	0.528	0.000	0.000	0.000	0.000
316	A	336	ARG	1	0.906	0.953	28.620	-9.510	-9.510	0.000	0.000	0.000	0.000
317	A	337	ARG	1	0.792	0.870	28.776	-9.651	-9.651	0.000	0.000	0.000	0.000
318	A	338	SER	0	0.028	-0.003	30.960	-0.385	-0.385	0.000	0.000	0.000	0.000
319	A	339	PHE	0	0.004	0.006	31.943	0.313	0.313	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.087	0.049	33.264	-0.202	-0.202	0.000	0.000	0.000	0.000
321	A	341	LEU	0	-0.055	-0.032	34.351	-0.145	-0.145	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.034	0.011	32.530	0.150	0.150	0.000	0.000	0.000	0.000
323	A	343	GLY	0	-0.018	-0.021	30.039	0.256	0.256	0.000	0.000	0.000	0.000
324	A	344	ILE	0	-0.001	0.006	28.698	-0.269	-0.269	0.000	0.000	0.000	0.000
325	A	345	ILE	0	-0.013	-0.014	28.050	0.419	0.419	0.000	0.000	0.000	0.000
326	A	346	ALA	0	0.025	0.029	24.935	-0.203	-0.203	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.078	-0.038	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.875	-0.952	25.790	10.535	10.535	0.000	0.000	0.000	0.000
329	A	349	ASP	-1	-0.794	-0.876	21.084	12.956	12.956	0.000	0.000	0.000	0.000
330	A	350	LEU	0	-0.021	-0.019	20.018	-0.175	-0.175	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.858	-0.920	16.150	17.547	17.547	0.000	0.000	0.000	0.000
332	A	352	GLY	0	0.017	0.015	16.965	0.769	0.769	0.000	0.000	0.000	0.000
333	A	353	GLU	-1	-0.824	-0.930	15.201	15.039	15.039	0.000	0.000	0.000	0.000
334	A	354	ASN	0	-0.070	-0.046	12.784	1.393	1.393	0.000	0.000	0.000	0.000
335	A	355	TRP	0	-0.055	-0.034	12.908	1.113	1.113	0.000	0.000	0.000	0.000
336	A	356	ARG	1	0.816	0.867	15.576	-14.514	-14.514	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.772	0.909	15.945	-16.525	-16.525	0.000	0.000	0.000	0.000
338	A	358	LYS	1	0.900	0.936	21.427	-10.510	-10.510	0.000	0.000	0.000	0.000
339	A	359	GLY	0	-0.027	-0.026	25.016	0.095	0.095	0.000	0.000	0.000	0.000
340	A	360	SER	0	-0.030	0.010	22.052	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	361	MET	0	0.005	0.023	24.416	-0.348	-0.348	0.000	0.000	0.000	0.000
342	A	362	THR	0	-0.077	-0.063	23.983	0.565	0.565	0.000	0.000	0.000	0.000
343	A	363	PHE	0	0.016	-0.004	25.854	-0.551	-0.551	0.000	0.000	0.000	0.000
344	A	364	GLY	0	0.071	0.039	26.086	0.471	0.471	0.000	0.000	0.000	0.000
345	A	365	GLY	0	-0.031	-0.021	27.566	-0.413	-0.413	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.007	0.006	28.421	0.253	0.253	0.000	0.000	0.000	0.000
347	A	367	PRO	0	0.009	0.019	28.632	0.136	0.136	0.000	0.000	0.000	0.000
348	A	368	ASN	0	-0.016	-0.054	23.983	0.498	0.498	0.000	0.000	0.000	0.000
349	A	369	ILE	0	-0.069	-0.004	23.735	0.523	0.523	0.000	0.000	0.000	0.000
350	A	370	ILE	0	0.010	-0.010	20.756	-0.280	-0.280	0.000	0.000	0.000	0.000
351	A	371	TRP	0	0.031	0.031	21.794	0.641	0.641	0.000	0.000	0.000	0.000
352	A	372	GLN	0	0.004	-0.012	17.968	-0.786	-0.786	0.000	0.000	0.000	0.000
353	A	373	ILE	0	0.000	-0.003	21.624	0.331	0.331	0.000	0.000	0.000	0.000
354	A	374	ASP	-1	-0.700	-0.838	19.415	13.819	13.819	0.000	0.000	0.000	0.000
355	A	375	PRO	0	0.030	0.005	21.129	0.408	0.408	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.803	0.903	21.936	-12.612	-12.612	0.000	0.000	0.000	0.000
357	A	377	ALA	0	0.004	0.006	17.251	0.173	0.173	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.013	0.016	18.348	0.448	0.448	0.000	0.000	0.000	0.000
359	A	379	LEU	0	-0.046	-0.040	14.399	0.748	0.748	0.000	0.000	0.000	0.000
360	A	380	CYS	0	0.000	0.015	18.177	-0.754	-0.754	0.000	0.000	0.000	0.000
361	A	381	THR	0	-0.004	0.005	15.080	0.683	0.683	0.000	0.000	0.000	0.000
362	A	382	LEU	0	-0.048	-0.022	18.120	-0.816	-0.816	0.000	0.000	0.000	0.000
363	A	383	VAL	0	0.003	0.014	17.270	0.821	0.821	0.000	0.000	0.000	0.000
364	A	384	PHE	0	-0.007	-0.012	19.807	-0.772	-0.772	0.000	0.000	0.000	0.000
365	A	385	PHE	0	0.078	0.035	19.153	0.614	0.614	0.000	0.000	0.000	0.000
366	A	386	GLN	0	0.002	-0.014	23.977	-0.760	-0.760	0.000	0.000	0.000	0.000
367	A	387	LEU	0	-0.006	-0.016	24.449	-0.120	-0.120	0.000	0.000	0.000	0.000
368	A	388	GLU	-1	-0.773	-0.843	27.777	9.511	9.511	0.000	0.000	0.000	0.000
369	A	389	PRO	0	0.017	0.002	30.098	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	390	TRP	0	-0.023	-0.018	26.360	0.496	0.496	0.000	0.000	0.000	0.000
371	A	391	SER	0	0.006	0.002	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	392	ASP	-1	-0.730	-0.822	24.349	12.227	12.227	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.019	-0.021	23.765	0.497	0.497	0.000	0.000	0.000	0.000
374	A	394	VAL	0	0.040	0.032	19.944	0.570	0.570	0.000	0.000	0.000	0.000
375	A	395	CYS	0	-0.006	-0.005	19.442	0.817	0.817	0.000	0.000	0.000	0.000
376	A	396	ARG	1	0.858	0.945	19.524	-12.251	-12.251	0.000	0.000	0.000	0.000
377	A	397	ASP	-1	-0.809	-0.912	17.708	14.953	14.953	0.000	0.000	0.000	0.000
378	A	398	LEU	0	0.001	0.020	14.720	1.212	1.212	0.000	0.000	0.000	0.000
379	A	399	THR	0	-0.011	-0.021	14.756	1.031	1.031	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.861	0.925	15.551	-14.400	-14.400	0.000	0.000	0.000	0.000
381	A	401	THR	0	-0.031	-0.030	10.403	1.007	1.007	0.000	0.000	0.000	0.000
382	A	402	PHE	0	0.031	-0.016	10.886	1.924	1.924	0.000	0.000	0.000	0.000
383	A	403	GLU	-1	-0.798	-0.862	11.282	16.666	16.666	0.000	0.000	0.000	0.000
384	A	404	LYS	1	0.897	0.947	11.496	-18.036	-18.036	0.000	0.000	0.000	0.000
385	A	405	ALA	0	0.002	0.010	7.145	1.325	1.325	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.022	-0.011	7.213	2.326	2.326	0.000	0.000	0.000	0.000
387	A	407	TYR	0	-0.045	-0.066	9.332	0.619	0.619	0.000	0.000	0.000	0.000
388	A	408	ALA	0	0.014	0.017	6.948	-0.087	-0.087	0.000	0.000	0.000	0.000
389	A	409	GLN	0	-0.015	-0.018	2.948	5.470	6.275	0.176	-0.494	-0.487	-0.005
390	A	410	TYR	0	-0.068	-0.063	6.755	-0.405	-0.405	0.000	0.000	0.000	0.000
391	A	411	GLN	0	0.054	0.016	10.484	-1.838	-1.838	0.000	0.000	0.000	0.000
392	A	412	GLN	0	-0.028	0.005	6.088	0.334	0.334	0.000	0.000	0.000	0.000
393	A	413	GLY	0	-0.034	-0.006	8.859	-2.569	-2.569	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)