FMO DATABASE

FMODB ID: K9Z93

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6933324.941227
FMO2-HF: Nuclear repulsion	6775783.077656
FMO2-HF: Total energy	-157541.863571
FMO2-MP2: Total energy	-157991.656117

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.
-26.279	-22.306	2.973	-2.497	-4.449	0.008

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 : -0.891 / q_NPA : -0.950

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	0.010	-0.006	3.592	-6.713	-4.769	0.016	-0.823	-1.137	0.004
4	A	15	VAL	0	0.092	0.052	2.542	-7.611	-7.197	2.607	-0.946	-2.075	0.010
5	A	16	LEU	0	0.008	0.004	3.328	-7.500	-6.760	0.031	-0.207	-0.565	0.000
6	A	17	MET	0	-0.032	0.028	5.769	-5.079	-5.079	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.862	-0.967	7.791	25.905	25.905	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.095	-0.059	7.146	-2.774	-2.774	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.013	0.013	9.689	-2.000	-2.000	0.000	0.000	0.000	0.000
10	A	21	PHE	0	0.020	0.002	11.892	-1.796	-1.796	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.868	0.937	8.973	-26.955	-26.955	0.000	0.000	0.000	0.000
12	A	23	LYN	0	0.088	0.052	12.641	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.005	0.027	15.911	-0.993	-0.993	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.021	-0.016	17.844	-0.883	-0.883	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.932	-0.959	17.311	16.241	16.241	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.062	-0.052	19.436	-0.817	-0.817	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.058	-0.023	21.646	-0.722	-0.722	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.022	-0.001	19.622	-0.833	-0.833	0.000	0.000	0.000	0.000
19	A	30	ILE	0	-0.010	-0.007	18.966	-0.384	-0.384	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.011	0.001	22.550	0.173	0.173	0.000	0.000	0.000	0.000
21	A	32	GLY	0	0.061	0.023	20.848	0.115	0.115	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.033	-0.016	17.965	-0.275	-0.275	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.010	-0.006	18.762	0.375	0.375	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.039	0.001	13.050	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	36	MET	0	-0.012	-0.002	16.038	0.087	0.087	0.000	0.000	0.000	0.000
26	A	37	ALA	0	0.017	0.000	13.555	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.914	0.973	15.620	-13.848	-13.848	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.662	-0.768	16.065	15.955	15.955	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.006	0.003	18.112	-0.381	-0.381	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.066	-0.080	18.048	-0.132	-0.132	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.000	0.009	19.156	-0.434	-0.434	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.845	0.949	11.756	-19.459	-19.459	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.032	-0.012	11.341	1.130	1.130	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.007	-0.030	14.053	-1.222	-1.222	0.000	0.000	0.000	0.000
35	A	46	TYR	0	0.023	0.027	9.506	0.762	0.762	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.024	-0.021	13.587	-1.412	-1.412	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.867	0.952	10.364	-22.145	-22.145	0.000	0.000	0.000	0.000
38	A	49	CYS	0	-0.028	-0.004	15.285	-0.789	-0.789	0.000	0.000	0.000	0.000
39	A	50	PHE	0	0.012	0.014	12.344	0.370	0.370	0.000	0.000	0.000	0.000
40	A	51	GLY	0	0.055	0.014	18.297	-0.582	-0.582	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.019	0.035	21.292	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.907	0.940	24.808	-9.482	-9.482	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.023	-0.008	27.110	-0.190	-0.190	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.040	0.015	27.805	0.200	0.200	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.876	0.949	30.033	-8.368	-8.368	0.000	0.000	0.000	0.000
46	A	57	ARG	1	0.892	0.934	28.376	-9.937	-9.937	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.796	-0.888	32.875	8.983	8.983	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.898	-0.967	35.363	8.278	8.278	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.061	-0.017	35.386	-0.328	-0.328	0.000	0.000	0.000	0.000
50	A	61	ASN	0	-0.029	-0.020	34.595	0.137	0.137	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.054	-0.011	30.463	0.582	0.582	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.010	-0.019	27.601	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	64	PRO	0	-0.012	0.015	27.634	0.396	0.396	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.052	0.028	24.091	0.106	0.106	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.017	0.003	21.938	-0.529	-0.529	0.000	0.000	0.000	0.000
56	A	67	GLN	0	-0.023	-0.011	22.302	0.934	0.934	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.053	-0.012	21.438	-0.263	-0.263	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.859	-0.936	23.294	10.640	10.640	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.002	-0.003	26.245	-0.445	-0.445	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.022	-0.001	28.038	0.208	0.208	0.000	0.000	0.000	0.000
61	A	72	CYS	0	-0.040	-0.021	27.382	0.061	0.061	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.966	0.982	30.033	-8.875	-8.875	0.000	0.000	0.000	0.000
63	A	74	LEU	0	0.028	0.011	28.946	0.293	0.293	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.028	0.013	30.804	0.138	0.138	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.043	-0.053	32.138	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.075	0.054	28.662	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	78	THR	0	-0.024	-0.018	30.583	0.125	0.125	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.825	0.926	33.642	-8.524	-8.524	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.024	0.036	28.198	-0.208	-0.208	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.035	0.005	30.644	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.021	-0.066	34.036	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.004	0.012	34.484	-0.259	-0.259	0.000	0.000	0.000	0.000
73	A	84	ILE	0	0.013	0.009	31.319	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	85	MET	0	-0.007	0.013	35.876	-0.198	-0.198	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.020	-0.003	39.181	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.009	-0.014	36.260	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.044	0.032	36.655	-0.241	-0.241	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.049	-0.017	40.723	-0.184	-0.184	0.000	0.000	0.000	0.000
79	A	90	MET	0	-0.090	-0.021	41.049	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.806	-0.925	38.710	7.710	7.710	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.867	0.933	40.561	-7.255	-7.255	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.008	0.012	45.961	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.040	-0.015	47.627	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.027	-0.028	45.749	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.984	1.010	47.194	-5.851	-5.851	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.031	-0.013	40.984	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.822	-0.899	45.455	6.808	6.808	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.951	-0.973	47.966	5.760	5.760	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.039	-0.029	49.950	0.059	0.059	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.027	-0.014	48.198	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.940	-0.973	51.417	5.393	5.393	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.949	0.982	52.204	-5.807	-5.807	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.013	0.013	49.943	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.060	-0.036	47.870	0.052	0.052	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.045	0.032	52.586	0.014	0.014	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.732	-0.859	53.614	5.783	5.783	0.000	0.000	0.000	0.000
97	A	108	LEU	0	-0.003	0.003	48.817	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.080	-0.051	52.712	0.014	0.014	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.023	0.025	55.103	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.082	-0.022	52.923	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	112	PRO	0	0.038	0.034	55.878	0.009	0.009	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.054	-0.047	53.505	0.120	0.120	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.007	-0.016	53.027	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.983	-0.990	54.225	5.320	5.320	0.000	0.000	0.000	0.000
105	A	116	GLY	0	-0.003	-0.026	55.582	0.092	0.092	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.025	-0.005	54.753	0.008	0.008	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.877	-0.930	59.707	4.904	4.904	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.904	-0.970	62.627	4.857	4.857	0.000	0.000	0.000	0.000
109	A	120	ALA	0	-0.079	-0.024	64.781	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.013	0.016	61.708	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	ASN	0	-0.041	-0.022	61.047	0.067	0.067	0.000	0.000	0.000	0.000
112	A	123	PRO	0	-0.022	-0.012	58.647	0.044	0.044	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.969	0.996	59.607	-5.180	-5.180	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.026	-0.020	57.369	0.115	0.115	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.836	0.923	54.427	-5.706	-5.706	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.871	-0.932	58.274	5.117	5.117	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.829	0.933	52.298	-5.765	-5.765	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.921	0.962	55.502	-5.580	-5.580	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.053	0.027	53.796	0.105	0.105	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.908	0.929	53.075	-5.641	-5.641	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.028	0.015	47.884	0.092	0.092	0.000	0.000	0.000	0.000
122	A	133	THR	0	0.010	0.015	46.538	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.075	0.010	42.447	0.070	0.070	0.000	0.000	0.000	0.000
124	A	135	ARG	1	0.938	0.964	40.670	-7.023	-7.023	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.057	0.094	41.812	0.144	0.144	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.072	-0.030	42.671	0.109	0.109	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.024	-0.040	38.401	0.130	0.130	0.000	0.000	0.000	0.000
128	A	139	THR	0	-0.050	-0.067	37.665	0.197	0.197	0.000	0.000	0.000	0.000
129	A	140	HIS	0	-0.028	-0.001	37.008	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.071	0.042	40.550	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	142	SER	0	-0.025	-0.013	43.428	-0.167	-0.167	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.084	0.047	45.606	-0.155	-0.155	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.033	-0.020	45.184	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.094	0.054	43.677	0.197	0.197	0.000	0.000	0.000	0.000
135	A	146	TYR	0	-0.050	-0.030	38.757	0.042	0.042	0.000	0.000	0.000	0.000
136	A	147	VAL	0	0.042	0.000	43.700	0.021	0.021	0.000	0.000	0.000	0.000
137	A	148	PHE	0	0.048	0.009	39.335	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.018	-0.006	38.261	0.009	0.009	0.000	0.000	0.000	0.000
139	A	150	HIS	0	0.048	0.029	42.448	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.008	-0.008	45.903	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.060	0.045	48.356	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	153	LEU	0	0.018	0.017	47.111	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.861	0.940	44.661	-6.870	-6.870	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.890	-0.951	49.365	5.684	5.684	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.051	-0.019	52.922	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.004	-0.030	50.014	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.008	0.008	52.377	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	159	GLN	0	-0.049	-0.011	53.900	-0.123	-0.123	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.002	0.012	56.166	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	161	HIS	0	0.039	0.006	56.631	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.094	-0.047	51.654	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	163	GLN	0	0.039	0.024	56.360	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.018	0.015	59.307	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.018	-0.015	56.119	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.870	-0.939	57.625	5.402	5.402	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.860	0.942	59.603	-4.854	-4.854	0.000	0.000	0.000	0.000
157	A	168	PHE	0	-0.038	-0.029	59.916	-0.109	-0.109	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.009	0.017	58.483	0.021	0.021	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.028	0.001	53.984	0.096	0.096	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.034	0.004	50.487	0.098	0.098	0.000	0.000	0.000	0.000
161	A	172	ASN	0	0.100	0.038	48.980	0.026	0.026	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.824	0.910	41.531	-7.120	-7.120	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.063	-0.044	46.271	0.120	0.120	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.033	0.023	49.783	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	176	PRO	0	-0.048	-0.016	48.633	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	177	PRO	0	0.022	0.019	51.524	0.027	0.027	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.067	-0.024	49.570	0.154	0.154	0.000	0.000	0.000	0.000
168	A	179	VAL	0	0.009	0.002	46.956	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.017	-0.009	48.109	-0.174	-0.174	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.772	-0.870	50.448	5.726	5.726	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.051	-0.030	48.251	0.135	0.135	0.000	0.000	0.000	0.000
172	A	183	GLY	0	-0.039	-0.029	45.734	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.026	0.002	46.722	0.037	0.037	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.880	-0.960	44.017	6.856	6.856	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.022	0.007	35.524	0.008	0.008	0.000	0.000	0.000	0.000
176	A	187	ILE	0	0.028	0.012	41.063	0.031	0.031	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.030	0.030	35.689	0.061	0.061	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.060	0.006	39.214	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.026	-0.015	40.609	0.159	0.159	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.003	0.008	42.332	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	192	ILE	0	0.030	0.011	37.286	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.808	-0.918	40.577	7.447	7.447	0.000	0.000	0.000	0.000
183	A	194	TRP	0	-0.004	0.004	42.690	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.016	0.011	41.734	-0.115	-0.115	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.010	0.001	42.792	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.894	0.948	43.354	-6.442	-6.442	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.006	0.010	45.826	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	199	VAL	0	0.045	0.012	42.268	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.808	-0.895	45.655	6.538	6.538	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.754	0.848	47.740	-6.029	-6.029	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.054	-0.016	48.129	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.046	-0.041	45.832	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.005	0.015	49.283	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.032	-0.002	45.835	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.878	-0.951	46.103	6.697	6.697	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.040	-0.039	41.505	0.133	0.133	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.810	-0.902	40.077	7.823	7.823	0.000	0.000	0.000	0.000
198	A	209	GLN	0	0.033	0.027	41.533	0.103	0.103	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.028	-0.006	40.466	0.057	0.057	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.030	-0.008	35.375	0.141	0.141	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.039	-0.018	37.350	0.284	0.284	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.883	-0.947	38.827	6.841	6.841	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.013	-0.012	39.472	0.053	0.053	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.019	-0.013	33.469	0.157	0.157	0.000	0.000	0.000	0.000
205	A	216	CYS	0	-0.055	-0.021	34.326	0.272	0.272	0.000	0.000	0.000	0.000
206	A	217	ALA	0	0.025	0.012	34.671	0.206	0.206	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.022	0.001	35.397	0.103	0.103	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.001	0.006	29.472	0.206	0.206	0.000	0.000	0.000	0.000
209	A	220	GLY	0	-0.042	-0.006	30.904	0.319	0.319	0.000	0.000	0.000	0.000
210	A	221	ILE	0	-0.100	-0.050	29.898	0.318	0.318	0.000	0.000	0.000	0.000
211	A	222	THR	0	0.078	0.039	32.339	-0.289	-0.289	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.886	-0.934	30.174	9.488	9.488	0.000	0.000	0.000	0.000
213	A	224	MET	0	-0.031	-0.025	30.227	0.206	0.206	0.000	0.000	0.000	0.000
214	A	225	THR	0	-0.002	0.000	33.693	-0.257	-0.257	0.000	0.000	0.000	0.000
215	A	226	PHE	0	0.001	0.000	36.611	0.174	0.174	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.855	0.929	39.391	-6.753	-6.753	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.049	0.021	35.961	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	229	GLN	0	0.058	0.014	39.469	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	230	GLN	0	-0.022	0.000	42.585	-0.137	-0.137	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.861	0.944	36.616	-8.172	-8.172	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.041	0.021	39.404	0.201	0.201	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.826	-0.924	37.864	7.988	7.988	0.000	0.000	0.000	0.000
223	A	234	MET	0	-0.020	-0.003	33.341	0.224	0.224	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.033	-0.016	35.002	0.223	0.223	0.000	0.000	0.000	0.000
225	A	236	ALA	0	0.024	0.011	36.370	0.148	0.148	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.810	0.886	30.508	-9.300	-9.300	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.853	0.949	31.319	-8.167	-8.167	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.029	0.014	28.693	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	240	ASP	-1	-0.906	-0.964	30.689	8.598	8.598	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.021	0.010	30.839	0.478	0.478	0.000	0.000	0.000	0.000
231	A	242	THR	0	0.005	0.004	28.061	-0.136	-0.136	0.000	0.000	0.000	0.000
232	A	243	HIS	0	0.028	0.012	30.523	0.202	0.202	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.792	0.869	23.787	-11.752	-11.752	0.000	0.000	0.000	0.000
234	A	245	ASN	0	-0.087	-0.038	30.444	-0.389	-0.389	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.003	-0.001	32.199	0.214	0.214	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.000	0.000	34.162	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.824	-0.939	32.669	9.063	9.063	0.000	0.000	0.000	0.000
238	A	249	GLY	0	-0.003	0.010	29.140	0.290	0.290	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.921	0.971	28.216	-9.356	-9.356	0.000	0.000	0.000	0.000
240	A	251	LEU	0	0.022	0.014	25.308	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	252	ARG	1	0.899	0.938	29.942	-8.766	-8.766	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.069	-0.046	33.016	0.191	0.191	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.898	-0.959	34.640	8.133	8.133	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.924	-0.937	36.466	7.784	7.784	0.000	0.000	0.000	0.000
245	A	256	THR	0	-0.032	-0.005	37.715	-0.221	-0.221	0.000	0.000	0.000	0.000
246	A	266	CYS	0	-0.047	-0.025	43.441	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	267	PHE	0	0.043	0.014	41.510	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.096	0.041	39.946	0.155	0.155	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.012	0.055	38.028	0.216	0.216	0.000	0.000	0.000	0.000
250	A	270	GLN	0	-0.037	-0.055	36.191	0.029	0.029	0.000	0.000	0.000	0.000
251	A	271	GLY	0	-0.018	-0.008	36.152	0.188	0.188	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.025	0.040	33.079	-0.055	-0.055	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.001	-0.004	33.265	0.151	0.151	0.000	0.000	0.000	0.000
254	A	274	SER	0	0.021	-0.016	28.604	-0.182	-0.182	0.000	0.000	0.000	0.000
255	A	275	SER	0	0.000	0.033	27.268	0.151	0.151	0.000	0.000	0.000	0.000
256	A	276	PRO	0	0.008	0.015	22.331	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	277	GLY	0	0.050	0.001	23.135	0.121	0.121	0.000	0.000	0.000	0.000
258	A	278	SER	0	-0.014	-0.013	24.099	0.005	0.005	0.000	0.000	0.000	0.000
259	A	279	TYR	0	0.065	0.027	24.946	-0.271	-0.271	0.000	0.000	0.000	0.000
260	A	280	MET	0	-0.005	-0.004	18.730	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	281	LYS	1	0.877	0.946	23.689	-10.353	-10.353	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.029	0.017	26.072	-0.167	-0.167	0.000	0.000	0.000	0.000
263	A	283	LEU	0	0.006	-0.006	22.625	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	284	HIS	0	-0.022	-0.025	21.006	-0.232	-0.232	0.000	0.000	0.000	0.000
265	A	285	SER	0	-0.066	-0.011	24.096	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.019	-0.024	27.017	-0.105	-0.105	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.065	-0.014	20.340	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.880	0.931	24.338	-10.987	-10.987	0.000	0.000	0.000	0.000
269	A	289	ARG	1	0.862	0.943	25.918	-9.822	-9.822	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.801	-0.922	29.147	9.626	9.626	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.022	-0.002	30.805	-0.215	-0.215	0.000	0.000	0.000	0.000
272	A	292	LEU	0	-0.073	-0.023	31.218	-0.234	-0.234	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.032	0.002	30.880	-0.187	-0.187	0.000	0.000	0.000	0.000
274	A	294	LEU	0	0.001	-0.010	34.159	-0.211	-0.211	0.000	0.000	0.000	0.000
275	A	295	GLN	0	0.006	0.008	34.687	0.084	0.084	0.000	0.000	0.000	0.000
276	A	296	PRO	0	0.011	-0.004	32.559	0.055	0.055	0.000	0.000	0.000	0.000
277	A	297	GLY	0	0.023	0.019	33.683	0.134	0.134	0.000	0.000	0.000	0.000
278	A	298	THR	0	-0.028	-0.017	36.396	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	299	VAL	0	0.020	-0.002	30.129	0.029	0.029	0.000	0.000	0.000	0.000
280	A	300	ASP	-1	-0.852	-0.928	31.584	9.417	9.417	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.051	-0.027	32.984	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	302	MET	0	-0.068	-0.022	31.127	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.014	-0.017	26.033	0.107	0.107	0.000	0.000	0.000	0.000
284	A	304	GLN	0	-0.026	0.005	31.149	0.359	0.359	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.049	-0.032	32.399	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	306	ALA	0	-0.009	-0.011	34.693	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	307	LEU	0	-0.111	-0.035	36.360	-0.243	-0.243	0.000	0.000	0.000	0.000
288	A	308	GLU	-1	-0.807	-0.904	39.239	6.860	6.860	0.000	0.000	0.000	0.000
289	A	309	PRO	0	0.052	0.007	40.426	0.100	0.100	0.000	0.000	0.000	0.000
290	A	310	ARG	1	0.874	0.942	41.045	-6.511	-6.511	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.040	-0.021	41.385	0.042	0.042	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.899	-0.947	36.088	8.625	8.625	0.000	0.000	0.000	0.000
293	A	313	GLU	-1	-0.909	-0.959	37.254	8.063	8.063	0.000	0.000	0.000	0.000
294	A	314	GLN	0	0.034	0.019	38.710	0.186	0.186	0.000	0.000	0.000	0.000
295	A	315	MET	0	-0.032	-0.006	33.220	0.086	0.086	0.000	0.000	0.000	0.000
296	A	316	ASN	0	0.020	0.002	33.316	0.362	0.362	0.000	0.000	0.000	0.000
297	A	317	GLN	0	0.003	0.019	35.131	0.024	0.024	0.000	0.000	0.000	0.000
298	A	318	HIS	0	0.005	-0.001	37.210	0.139	0.139	0.000	0.000	0.000	0.000
299	A	319	MET	0	-0.050	-0.047	32.535	0.189	0.189	0.000	0.000	0.000	0.000
300	A	320	ASP	-1	-0.823	-0.897	31.941	9.658	9.658	0.000	0.000	0.000	0.000
301	A	321	ALA	0	-0.027	-0.011	33.308	0.097	0.097	0.000	0.000	0.000	0.000
302	A	322	SER	0	-0.066	-0.030	34.861	-0.232	-0.232	0.000	0.000	0.000	0.000
303	A	323	PRO	0	0.020	0.006	31.028	0.212	0.212	0.000	0.000	0.000	0.000
304	A	324	HIS	0	-0.001	-0.004	31.157	0.364	0.364	0.000	0.000	0.000	0.000
305	A	325	ILE	0	-0.051	-0.010	33.269	0.030	0.030	0.000	0.000	0.000	0.000
306	A	326	ASN	0	0.016	-0.001	26.128	0.250	0.250	0.000	0.000	0.000	0.000
307	A	327	TYR	0	0.044	-0.004	29.382	0.163	0.163	0.000	0.000	0.000	0.000
308	A	328	GLY	0	0.014	0.013	26.943	0.089	0.089	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.030	0.013	24.869	0.357	0.357	0.000	0.000	0.000	0.000
310	A	330	PRO	0	-0.020	-0.024	19.763	0.131	0.131	0.000	0.000	0.000	0.000
311	A	331	MET	0	-0.037	-0.013	21.025	0.471	0.471	0.000	0.000	0.000	0.000
312	A	332	PRO	0	-0.009	-0.001	21.783	-0.084	-0.084	0.000	0.000	0.000	0.000
313	A	333	MET	0	-0.003	-0.007	23.856	-0.369	-0.369	0.000	0.000	0.000	0.000
314	A	334	VAL	0	-0.001	0.013	27.103	-0.346	-0.346	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.038	-0.012	25.629	0.532	0.532	0.000	0.000	0.000	0.000
316	A	336	ARG	1	0.946	0.984	28.573	-9.661	-9.661	0.000	0.000	0.000	0.000
317	A	337	ARG	1	0.827	0.897	29.123	-9.630	-9.630	0.000	0.000	0.000	0.000
318	A	338	SER	0	0.035	0.013	30.994	-0.361	-0.361	0.000	0.000	0.000	0.000
319	A	339	PHE	0	-0.015	0.009	31.979	0.312	0.312	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.086	0.045	33.317	-0.196	-0.196	0.000	0.000	0.000	0.000
321	A	341	LEU	0	-0.046	-0.028	34.385	-0.142	-0.142	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.021	0.009	32.560	0.150	0.150	0.000	0.000	0.000	0.000
323	A	343	GLY	0	-0.001	-0.023	30.079	0.255	0.255	0.000	0.000	0.000	0.000
324	A	344	ILE	0	0.003	0.001	28.782	-0.272	-0.272	0.000	0.000	0.000	0.000
325	A	345	ILE	0	-0.020	-0.007	28.087	0.408	0.408	0.000	0.000	0.000	0.000
326	A	346	ALA	0	0.018	0.030	24.932	-0.192	-0.192	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.072	-0.032	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.906	-0.979	25.706	10.696	10.696	0.000	0.000	0.000	0.000
329	A	349	ASP	-1	-0.807	-0.903	21.054	13.163	13.163	0.000	0.000	0.000	0.000
330	A	350	LEU	0	-0.041	-0.035	19.960	-0.176	-0.176	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.906	-0.970	15.558	17.707	17.707	0.000	0.000	0.000	0.000
332	A	352	GLY	0	0.010	0.017	16.925	0.776	0.776	0.000	0.000	0.000	0.000
333	A	353	GLU	-1	-0.930	-0.986	15.449	15.244	15.244	0.000	0.000	0.000	0.000
334	A	354	ASN	0	-0.023	-0.016	12.404	1.219	1.219	0.000	0.000	0.000	0.000
335	A	355	TRP	0	-0.034	-0.012	12.884	1.011	1.011	0.000	0.000	0.000	0.000
336	A	356	ARG	1	0.864	0.915	15.594	-14.359	-14.359	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.871	0.970	15.909	-16.547	-16.547	0.000	0.000	0.000	0.000
338	A	358	LYS	1	0.891	0.937	21.453	-10.538	-10.538	0.000	0.000	0.000	0.000
339	A	359	GLY	0	-0.041	-0.029	25.041	0.094	0.094	0.000	0.000	0.000	0.000
340	A	360	SER	0	-0.020	0.014	22.027	-0.146	-0.146	0.000	0.000	0.000	0.000
341	A	361	MET	0	0.014	0.024	24.448	-0.324	-0.324	0.000	0.000	0.000	0.000
342	A	362	THR	0	-0.085	-0.054	23.888	0.471	0.471	0.000	0.000	0.000	0.000
343	A	363	PHE	0	0.023	-0.005	25.893	-0.540	-0.540	0.000	0.000	0.000	0.000
344	A	364	GLY	0	0.053	0.031	26.129	0.450	0.450	0.000	0.000	0.000	0.000
345	A	365	GLY	0	-0.029	-0.017	27.611	-0.411	-0.411	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.006	0.002	28.441	0.253	0.253	0.000	0.000	0.000	0.000
347	A	367	PRO	0	0.037	0.033	28.504	0.149	0.149	0.000	0.000	0.000	0.000
348	A	368	ASN	0	-0.013	-0.056	23.941	0.602	0.602	0.000	0.000	0.000	0.000
349	A	369	ILE	0	-0.065	-0.003	23.735	0.521	0.521	0.000	0.000	0.000	0.000
350	A	370	ILE	0	0.013	-0.002	20.856	-0.275	-0.275	0.000	0.000	0.000	0.000
351	A	371	TRP	0	0.017	0.037	21.838	0.606	0.606	0.000	0.000	0.000	0.000
352	A	372	GLN	0	-0.003	-0.041	17.820	-0.878	-0.878	0.000	0.000	0.000	0.000
353	A	373	ILE	0	0.003	-0.003	21.660	0.305	0.305	0.000	0.000	0.000	0.000
354	A	374	ASP	-1	-0.718	-0.846	19.342	13.767	13.767	0.000	0.000	0.000	0.000
355	A	375	PRO	0	0.025	0.001	21.154	0.408	0.408	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.881	0.956	22.538	-11.977	-11.977	0.000	0.000	0.000	0.000
357	A	377	ALA	0	0.000	0.008	17.272	0.177	0.177	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.020	0.014	18.364	0.441	0.441	0.000	0.000	0.000	0.000
359	A	379	LEU	0	-0.033	-0.033	14.274	0.681	0.681	0.000	0.000	0.000	0.000
360	A	380	CYS	0	0.000	0.013	18.206	-0.743	-0.743	0.000	0.000	0.000	0.000
361	A	381	THR	0	-0.008	0.018	15.214	0.569	0.569	0.000	0.000	0.000	0.000
362	A	382	LEU	0	-0.040	-0.017	18.158	-0.803	-0.803	0.000	0.000	0.000	0.000
363	A	383	VAL	0	0.002	0.010	17.290	0.793	0.793	0.000	0.000	0.000	0.000
364	A	384	PHE	0	0.009	-0.010	19.852	-0.732	-0.732	0.000	0.000	0.000	0.000
365	A	385	PHE	0	0.050	0.022	18.995	0.603	0.603	0.000	0.000	0.000	0.000
366	A	386	GLN	0	0.007	-0.006	23.977	-0.770	-0.770	0.000	0.000	0.000	0.000
367	A	387	LEU	0	-0.008	-0.016	24.409	-0.116	-0.116	0.000	0.000	0.000	0.000
368	A	388	GLU	-1	-0.862	-0.905	27.756	9.402	9.402	0.000	0.000	0.000	0.000
369	A	389	PRO	0	0.020	-0.001	30.139	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	390	TRP	0	-0.037	-0.021	26.907	0.486	0.486	0.000	0.000	0.000	0.000
371	A	391	SER	0	0.007	0.005	26.146	0.012	0.012	0.000	0.000	0.000	0.000
372	A	392	ASP	-1	-0.715	-0.836	24.346	12.187	12.187	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.020	-0.014	23.758	0.468	0.468	0.000	0.000	0.000	0.000
374	A	394	VAL	0	0.045	0.038	19.801	0.547	0.547	0.000	0.000	0.000	0.000
375	A	395	CYS	0	-0.015	-0.006	19.432	0.810	0.810	0.000	0.000	0.000	0.000
376	A	396	ARG	1	0.900	0.965	19.524	-11.579	-11.579	0.000	0.000	0.000	0.000
377	A	397	ASP	-1	-0.885	-0.951	17.299	15.473	15.473	0.000	0.000	0.000	0.000
378	A	398	LEU	0	-0.023	-0.006	14.570	1.213	1.213	0.000	0.000	0.000	0.000
379	A	399	THR	0	0.001	-0.014	14.756	1.034	1.034	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.878	0.947	15.551	-14.423	-14.423	0.000	0.000	0.000	0.000
381	A	401	THR	0	-0.012	-0.014	10.536	1.028	1.028	0.000	0.000	0.000	0.000
382	A	402	PHE	0	0.024	-0.012	10.886	1.928	1.928	0.000	0.000	0.000	0.000
383	A	403	GLU	-1	-0.827	-0.903	11.326	16.524	16.524	0.000	0.000	0.000	0.000
384	A	404	LYS	1	0.934	0.977	11.429	-17.768	-17.768	0.000	0.000	0.000	0.000
385	A	405	ALA	0	0.017	0.022	7.194	1.261	1.261	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.022	-0.014	7.250	2.099	2.099	0.000	0.000	0.000	0.000
387	A	407	TYR	0	-0.073	-0.086	9.360	0.475	0.475	0.000	0.000	0.000	0.000
388	A	408	ALA	0	0.031	0.028	6.918	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	409	GLN	0	-0.015	-0.022	2.773	5.999	6.874	0.319	-0.521	-0.672	-0.006
390	A	410	TYR	0	-0.100	-0.083	6.770	-0.487	-0.487	0.000	0.000	0.000	0.000
391	A	411	GLN	0	0.047	0.006	10.496	-0.612	-0.612	0.000	0.000	0.000	0.000
392	A	412	GLN	0	-0.029	0.005	6.063	-1.295	-1.295	0.000	0.000	0.000	0.000
393	A	413	GLY	0	-0.019	0.000	8.952	-1.719	-1.719	0.000	0.000	0.000	0.000

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