FMO DATABASE

FMODB ID: G6721

Calculation Name: 3H5L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H5L

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQF6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6578589.969729
FMO2-HF: Nuclear repulsion	6429032.900059
FMO2-HF: Total energy	-149557.069671
FMO2-MP2: Total energy	-149994.244574

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:41:ASP)

Summations of interaction energy for fragment #1(A:41: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.
167.305	166.716	14.051	-7.122	-6.34	0.061

Interaction energy analysis for fragmet #1(A:41:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.963

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	43	VAL	0	-0.006	0.007	3.268	11.647	13.899	0.277	-1.156	-1.372	0.001
4	A	44	VAL	0	0.023	0.024	5.924	-6.812	-6.812	0.000	0.000	0.000	0.000
5	A	45	ILE	0	-0.008	-0.003	8.091	-0.830	-0.830	0.000	0.000	0.000	0.000
6	A	46	GLY	0	0.038	0.011	11.401	-0.780	-0.780	0.000	0.000	0.000	0.000
7	A	47	CYS	0	-0.065	-0.035	14.321	-1.173	-1.173	0.000	0.000	0.000	0.000
8	A	48	PRO	0	0.007	0.006	17.923	-0.489	-0.489	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.069	0.033	20.845	-0.400	-0.400	0.000	0.000	0.000	0.000
10	A	50	PRO	0	-0.007	0.017	23.880	0.073	0.073	0.000	0.000	0.000	0.000
11	A	51	LEU	0	0.010	0.002	22.487	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	52	THR	0	-0.084	-0.069	27.157	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	53	GLY	0	0.022	0.014	30.367	0.055	0.055	0.000	0.000	0.000	0.000
14	A	54	ILE	0	-0.023	-0.033	33.582	0.019	0.019	0.000	0.000	0.000	0.000
15	A	55	VAL	0	0.035	0.022	31.152	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	56	ALA	0	-0.022	0.002	30.237	0.258	0.258	0.000	0.000	0.000	0.000
17	A	57	ALA	0	-0.003	-0.004	29.723	0.338	0.338	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.741	-0.825	29.595	10.509	10.509	0.000	0.000	0.000	0.000
19	A	59	GLY	0	0.040	0.024	26.149	0.405	0.405	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.013	-0.009	25.074	0.621	0.621	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.774	-0.855	25.819	11.350	11.350	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.009	0.007	23.401	0.395	0.395	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.021	0.003	20.417	0.188	0.188	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.874	0.942	21.250	-10.662	-10.662	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.057	0.041	22.759	0.250	0.250	0.000	0.000	0.000	0.000
26	A	66	ILE	0	0.000	-0.006	16.150	0.362	0.362	0.000	0.000	0.000	0.000
27	A	67	GLN	0	0.013	-0.009	17.925	0.348	0.348	0.000	0.000	0.000	0.000
28	A	68	MET	0	-0.052	0.010	18.519	0.237	0.237	0.000	0.000	0.000	0.000
29	A	69	ALA	0	0.025	0.017	18.389	0.093	0.093	0.000	0.000	0.000	0.000
30	A	70	ALA	0	0.005	0.002	14.225	0.595	0.595	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.832	-0.892	14.869	17.772	17.772	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.829	-0.881	16.731	14.310	14.310	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.018	0.005	12.848	0.128	0.128	0.000	0.000	0.000	0.000
34	A	74	ASN	0	-0.008	-0.011	11.101	2.385	2.385	0.000	0.000	0.000	0.000
35	A	75	ALA	0	-0.069	-0.021	13.113	0.252	0.252	0.000	0.000	0.000	0.000
36	A	76	VAL	0	-0.072	-0.031	14.788	-0.902	-0.902	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.018	-0.006	11.102	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	78	GLY	0	0.008	0.006	9.185	2.350	2.350	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.019	-0.016	8.870	-2.096	-2.096	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.066	-0.030	7.722	2.582	2.582	0.000	0.000	0.000	0.000
41	A	81	GLY	0	-0.009	0.005	6.998	0.608	0.608	0.000	0.000	0.000	0.000
42	A	82	ARG	1	0.793	0.890	1.736	-90.515	-93.562	13.775	-5.934	-4.794	0.060
43	A	83	PRO	0	-0.002	0.007	4.524	-3.512	-3.306	-0.001	-0.032	-0.174	0.000
44	A	84	ILE	0	0.011	-0.002	7.037	3.914	3.914	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.912	-0.958	7.145	37.555	37.555	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.029	-0.019	10.299	-0.324	-0.324	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.024	0.005	11.988	-1.054	-1.054	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.064	0.021	14.508	-0.559	-0.559	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.026	-0.013	18.166	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.698	-0.817	20.680	11.671	11.671	0.000	0.000	0.000	0.000
51	A	91	THR	0	0.013	-0.014	23.973	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	92	GLN	0	-0.060	-0.029	26.284	-0.860	-0.860	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.027	-0.025	29.376	-0.496	-0.496	0.000	0.000	0.000	0.000
54	A	94	LYS	1	0.819	0.904	30.249	-10.733	-10.733	0.000	0.000	0.000	0.000
55	A	95	GLY	0	0.063	0.032	30.345	0.192	0.192	0.000	0.000	0.000	0.000
56	A	96	VAL	0	0.051	0.012	28.528	0.320	0.320	0.000	0.000	0.000	0.000
57	A	97	ASP	-1	-0.885	-0.930	27.615	10.750	10.750	0.000	0.000	0.000	0.000
58	A	98	VAL	0	-0.016	-0.008	26.571	0.439	0.439	0.000	0.000	0.000	0.000
59	A	99	VAL	0	0.002	0.013	24.148	0.654	0.654	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.032	0.021	23.013	0.722	0.722	0.000	0.000	0.000	0.000
61	A	101	GLN	0	-0.019	-0.006	22.189	0.536	0.536	0.000	0.000	0.000	0.000
62	A	102	SER	0	-0.074	-0.055	21.240	0.740	0.740	0.000	0.000	0.000	0.000
63	A	103	ALA	0	0.017	0.000	18.694	0.970	0.970	0.000	0.000	0.000	0.000
64	A	104	GLN	0	0.059	0.029	17.354	0.655	0.655	0.000	0.000	0.000	0.000
65	A	105	ARG	1	0.730	0.857	16.297	-17.198	-17.198	0.000	0.000	0.000	0.000
66	A	106	LEU	0	-0.031	-0.025	14.870	1.184	1.184	0.000	0.000	0.000	0.000
67	A	107	ILE	0	0.025	0.025	12.609	2.202	2.202	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.860	-0.927	12.491	21.115	21.115	0.000	0.000	0.000	0.000
69	A	109	ARG	1	0.741	0.849	14.105	-19.750	-19.750	0.000	0.000	0.000	0.000
70	A	110	ASP	-1	-0.796	-0.872	11.678	22.327	22.327	0.000	0.000	0.000	0.000
71	A	111	ASN	0	-0.041	-0.015	7.631	3.322	3.322	0.000	0.000	0.000	0.000
72	A	112	ALA	0	0.007	0.008	7.996	4.432	4.432	0.000	0.000	0.000	0.000
73	A	113	SER	0	0.001	-0.015	6.586	0.745	0.745	0.000	0.000	0.000	0.000
74	A	114	ALA	0	-0.035	-0.019	8.880	-2.350	-2.350	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.040	-0.003	12.418	0.334	0.334	0.000	0.000	0.000	0.000
76	A	116	ILE	0	0.015	0.000	14.754	-0.746	-0.746	0.000	0.000	0.000	0.000
77	A	117	ALA	0	0.022	0.016	17.800	0.062	0.062	0.000	0.000	0.000	0.000
78	A	118	GLY	0	0.056	0.045	21.360	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	119	TYR	0	-0.038	-0.032	24.900	0.078	0.078	0.000	0.000	0.000	0.000
80	A	120	ASN	0	-0.004	-0.015	23.652	0.139	0.139	0.000	0.000	0.000	0.000
81	A	121	LEU	0	-0.035	-0.005	27.884	-0.309	-0.309	0.000	0.000	0.000	0.000
82	A	122	GLU	-1	-0.796	-0.907	26.147	12.008	12.008	0.000	0.000	0.000	0.000
83	A	123	ASN	0	-0.042	-0.047	30.555	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	124	GLY	0	0.013	0.001	28.825	-0.262	-0.262	0.000	0.000	0.000	0.000
85	A	125	THR	0	0.019	0.012	27.054	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	126	ALA	0	-0.061	-0.027	25.696	0.139	0.139	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.006	-0.014	20.569	0.408	0.408	0.000	0.000	0.000	0.000
88	A	128	HIS	0	0.016	0.026	21.190	0.866	0.866	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.740	-0.838	21.910	12.630	12.630	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.034	-0.016	18.636	0.386	0.386	0.000	0.000	0.000	0.000
91	A	131	ALA	0	0.005	-0.001	17.224	0.909	0.909	0.000	0.000	0.000	0.000
92	A	132	ALA	0	-0.001	0.006	17.267	0.902	0.902	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.866	-0.921	19.060	14.143	14.143	0.000	0.000	0.000	0.000
94	A	134	ALA	0	-0.017	-0.007	15.191	0.279	0.279	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.001	0.010	14.229	1.850	1.850	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.043	-0.018	11.243	1.850	1.850	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.026	-0.006	13.298	-1.509	-1.509	0.000	0.000	0.000	0.000
98	A	138	ALA	0	0.003	0.000	15.228	0.690	0.690	0.000	0.000	0.000	0.000
99	A	139	MET	0	-0.075	-0.022	17.684	-0.383	-0.383	0.000	0.000	0.000	0.000
100	A	140	HIS	0	-0.022	-0.016	19.884	0.201	0.201	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.030	0.016	23.109	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	142	ASN	0	-0.012	-0.030	26.280	-0.437	-0.437	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.037	-0.025	28.799	-0.437	-0.437	0.000	0.000	0.000	0.000
104	A	144	VAL	0	-0.047	-0.032	30.857	-0.448	-0.448	0.000	0.000	0.000	0.000
105	A	145	ALA	0	0.066	0.019	31.785	0.282	0.282	0.000	0.000	0.000	0.000
106	A	146	VAL	0	-0.044	-0.025	31.612	0.009	0.009	0.000	0.000	0.000	0.000
107	A	147	HIS	0	0.041	0.038	24.981	0.313	0.313	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.768	-0.858	29.141	10.502	10.502	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.856	-0.925	31.080	9.038	9.038	0.000	0.000	0.000	0.000
110	A	150	MET	0	-0.036	0.012	27.361	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	151	VAL	0	-0.013	0.001	25.636	0.111	0.111	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.810	0.882	28.165	-9.230	-9.230	0.000	0.000	0.000	0.000
113	A	153	SER	0	-0.127	-0.064	30.527	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.873	-0.948	28.031	11.254	11.254	0.000	0.000	0.000	0.000
115	A	155	PRO	0	-0.004	0.014	26.840	0.492	0.492	0.000	0.000	0.000	0.000
116	A	156	ASP	-1	-0.950	-0.985	25.091	11.822	11.822	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.744	0.863	23.471	-12.056	-12.056	0.000	0.000	0.000	0.000
118	A	158	TYR	0	-0.064	-0.080	22.287	0.699	0.699	0.000	0.000	0.000	0.000
119	A	159	TRP	0	-0.008	0.020	15.240	0.487	0.487	0.000	0.000	0.000	0.000
120	A	160	GLY	0	0.087	0.038	18.224	0.251	0.251	0.000	0.000	0.000	0.000
121	A	161	THR	0	-0.026	-0.020	18.462	0.830	0.830	0.000	0.000	0.000	0.000
122	A	162	PHE	0	-0.026	-0.015	19.141	-0.747	-0.747	0.000	0.000	0.000	0.000
123	A	163	GLN	0	-0.022	0.008	22.650	0.300	0.300	0.000	0.000	0.000	0.000
124	A	164	TYR	0	-0.040	-0.065	21.972	-0.322	-0.322	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.777	-0.892	24.899	10.955	10.955	0.000	0.000	0.000	0.000
126	A	166	PRO	0	0.003	-0.005	28.636	0.051	0.051	0.000	0.000	0.000	0.000
127	A	167	PRO	0	0.012	0.024	31.683	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.740	-0.875	33.210	8.688	8.688	0.000	0.000	0.000	0.000
129	A	169	THR	0	-0.034	-0.029	36.293	-0.301	-0.301	0.000	0.000	0.000	0.000
130	A	170	LEU	0	-0.019	-0.016	35.394	-0.281	-0.281	0.000	0.000	0.000	0.000
131	A	171	TYR	0	0.022	0.021	34.887	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	172	GLY	0	-0.005	-0.008	39.668	-0.198	-0.198	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.035	0.009	41.657	-0.171	-0.171	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.047	0.016	40.675	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.025	-0.016	41.623	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	176	LEU	0	-0.036	-0.005	44.446	-0.166	-0.166	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.831	0.904	42.828	-7.307	-7.307	0.000	0.000	0.000	0.000
138	A	178	PHE	0	0.013	-0.004	44.048	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	179	LEU	0	-0.008	-0.002	45.826	-0.119	-0.119	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.855	0.908	48.988	-6.370	-6.370	0.000	0.000	0.000	0.000
141	A	181	ASP	-1	-0.845	-0.891	45.588	6.908	6.908	0.000	0.000	0.000	0.000
142	A	182	ILE	0	-0.015	-0.002	48.500	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	183	GLU	-1	-0.790	-0.848	50.922	5.718	5.718	0.000	0.000	0.000	0.000
144	A	184	ASP	-1	-0.848	-0.906	51.551	6.050	6.050	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.127	-0.078	49.349	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	186	GLY	0	-0.026	-0.006	53.122	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.825	-0.887	50.142	6.480	6.480	0.000	0.000	0.000	0.000
148	A	188	PHE	0	-0.006	-0.016	53.671	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	189	SER	0	0.018	-0.001	55.546	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.747	0.865	55.512	-5.782	-5.782	0.000	0.000	0.000	0.000
151	A	191	PRO	0	-0.038	-0.014	58.878	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.039	-0.029	60.776	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	193	ASN	0	0.070	0.032	59.161	0.104	0.104	0.000	0.000	0.000	0.000
154	A	194	LYS	1	0.785	0.895	58.237	-5.052	-5.052	0.000	0.000	0.000	0.000
155	A	195	ILE	0	-0.003	-0.002	50.952	0.037	0.037	0.000	0.000	0.000	0.000
156	A	196	ALA	0	-0.014	-0.002	54.776	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	197	ILE	0	0.003	0.000	48.832	0.104	0.104	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.008	0.000	49.989	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.030	0.004	46.149	0.212	0.212	0.000	0.000	0.000	0.000
160	A	200	GLY	0	0.054	0.032	46.115	-0.144	-0.144	0.000	0.000	0.000	0.000
161	A	201	PRO	0	-0.014	-0.013	45.422	0.031	0.031	0.000	0.000	0.000	0.000
162	A	202	GLY	0	-0.013	0.002	41.798	0.079	0.079	0.000	0.000	0.000	0.000
163	A	203	ILE	0	0.047	0.014	36.486	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	204	TYR	0	0.086	0.051	35.661	-0.179	-0.179	0.000	0.000	0.000	0.000
165	A	205	SER	0	0.002	-0.022	38.959	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	206	VAL	0	0.008	0.015	42.507	-0.156	-0.156	0.000	0.000	0.000	0.000
167	A	207	ASN	0	-0.027	-0.028	37.926	-0.322	-0.322	0.000	0.000	0.000	0.000
168	A	208	ILE	0	-0.012	0.004	38.859	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	209	ALA	0	-0.017	-0.009	42.338	-0.137	-0.137	0.000	0.000	0.000	0.000
170	A	210	ASN	0	0.011	-0.001	44.677	-0.315	-0.315	0.000	0.000	0.000	0.000
171	A	211	ALA	0	0.032	0.026	42.330	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	212	ILE	0	-0.028	0.013	44.443	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.813	0.898	47.140	-6.570	-6.570	0.000	0.000	0.000	0.000
174	A	214	ASP	-1	-0.894	-0.963	47.337	6.592	6.592	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.021	0.016	47.845	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	216	ALA	0	0.006	-0.005	48.812	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	217	GLY	0	0.016	0.009	51.621	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	218	GLU	-1	-0.916	-0.937	48.221	6.575	6.575	0.000	0.000	0.000	0.000
179	A	219	TYR	0	-0.069	-0.050	47.343	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	220	GLY	0	-0.032	-0.011	53.185	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.060	-0.064	53.522	-0.099	-0.099	0.000	0.000	0.000	0.000
182	A	222	ASP	-1	-0.933	-0.961	55.652	5.450	5.450	0.000	0.000	0.000	0.000
183	A	223	VAL	0	-0.012	-0.027	53.158	0.007	0.007	0.000	0.000	0.000	0.000
184	A	224	SER	0	-0.036	-0.001	56.143	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	225	LEU	0	-0.024	-0.015	55.742	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	226	PHE	0	0.026	0.005	48.526	0.090	0.090	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.753	-0.831	53.464	5.698	5.698	0.000	0.000	0.000	0.000
188	A	228	THR	0	-0.033	-0.027	49.313	0.184	0.184	0.000	0.000	0.000	0.000
189	A	229	VAL	0	-0.038	-0.004	50.107	-0.129	-0.129	0.000	0.000	0.000	0.000
190	A	230	ALA	0	-0.002	-0.013	49.817	0.146	0.146	0.000	0.000	0.000	0.000
191	A	231	ILE	0	-0.018	0.008	44.109	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	232	PRO	0	-0.004	-0.017	46.732	0.076	0.076	0.000	0.000	0.000	0.000
193	A	233	VAL	0	-0.033	-0.017	48.400	-0.124	-0.124	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.017	-0.011	51.627	0.017	0.017	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.863	-0.935	54.546	5.435	5.435	0.000	0.000	0.000	0.000
196	A	236	TRP	0	0.022	0.008	49.784	0.043	0.043	0.000	0.000	0.000	0.000
197	A	237	GLY	0	0.020	0.016	56.492	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.048	-0.035	58.734	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	239	THR	0	-0.001	-0.028	54.774	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	240	LEU	0	-0.013	-0.002	57.318	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	241	ALA	0	-0.022	-0.004	59.806	-0.072	-0.072	0.000	0.000	0.000	0.000
202	A	242	LYS	1	0.782	0.877	58.361	-5.642	-5.642	0.000	0.000	0.000	0.000
203	A	243	LEU	0	0.014	0.003	56.053	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	244	ARG	1	0.832	0.910	60.460	-5.289	-5.289	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.060	-0.017	63.851	-0.086	-0.086	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.839	-0.900	62.699	5.062	5.062	0.000	0.000	0.000	0.000
207	A	247	PRO	0	0.011	0.006	61.959	0.088	0.088	0.000	0.000	0.000	0.000
208	A	248	PRO	0	-0.017	0.023	57.490	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	249	ALA	0	0.027	0.037	57.880	0.011	0.011	0.000	0.000	0.000	0.000
210	A	250	VAL	0	-0.011	-0.004	51.813	0.064	0.064	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.004	0.002	52.287	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.013	0.014	46.962	0.097	0.097	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.023	-0.005	47.493	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	254	THR	0	0.022	-0.008	43.857	0.111	0.111	0.000	0.000	0.000	0.000
215	A	255	HIS	0	-0.069	-0.031	43.328	0.308	0.308	0.000	0.000	0.000	0.000
216	A	256	PHE	0	0.051	0.015	38.449	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	257	TYR	0	-0.014	0.005	41.201	0.178	0.178	0.000	0.000	0.000	0.000
218	A	258	PRO	0	0.052	0.028	41.769	-0.180	-0.180	0.000	0.000	0.000	0.000
219	A	259	GLN	0	0.034	0.007	43.275	-0.132	-0.132	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.748	-0.863	47.234	6.744	6.744	0.000	0.000	0.000	0.000
221	A	261	GLN	0	0.015	-0.011	43.952	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	262	ALA	0	0.016	0.014	48.622	-0.123	-0.123	0.000	0.000	0.000	0.000
223	A	263	LEU	0	-0.056	-0.016	50.372	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	264	PHE	0	-0.015	-0.010	51.586	-0.158	-0.158	0.000	0.000	0.000	0.000
225	A	265	MET	0	0.048	0.023	51.435	-0.118	-0.118	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.030	-0.019	54.019	-0.159	-0.159	0.000	0.000	0.000	0.000
227	A	267	GLN	0	-0.013	-0.021	56.395	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	268	PHE	0	0.021	0.014	56.484	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	269	MET	0	0.010	-0.007	57.155	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	270	THR	0	-0.120	-0.061	59.748	-0.107	-0.107	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.937	-0.978	62.283	4.903	4.903	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.025	0.028	59.799	0.044	0.044	0.000	0.000	0.000	0.000
233	A	273	THR	0	0.022	-0.011	59.253	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	274	ASN	0	0.008	-0.010	59.971	0.141	0.141	0.000	0.000	0.000	0.000
235	A	275	SER	0	-0.001	-0.012	56.710	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	276	LEU	0	0.052	0.032	50.318	0.031	0.031	0.000	0.000	0.000	0.000
237	A	277	VAL	0	-0.016	-0.009	50.673	0.024	0.024	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.024	-0.011	41.782	0.094	0.094	0.000	0.000	0.000	0.000
239	A	279	LEU	0	-0.026	-0.016	46.267	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	280	GLN	0	0.046	0.026	38.729	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	281	TYR	0	0.036	0.028	35.124	-0.137	-0.137	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.054	0.032	39.933	0.061	0.061	0.000	0.000	0.000	0.000
243	A	283	ALA	0	-0.004	-0.020	41.877	0.001	0.001	0.000	0.000	0.000	0.000
244	A	284	SER	0	-0.045	-0.025	38.959	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	285	LEU	0	-0.024	-0.005	37.273	0.065	0.065	0.000	0.000	0.000	0.000
246	A	286	ALA	0	0.031	0.011	40.875	-0.186	-0.186	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.043	0.016	42.815	-0.179	-0.179	0.000	0.000	0.000	0.000
248	A	288	PHE	0	-0.042	-0.001	44.440	-0.195	-0.195	0.000	0.000	0.000	0.000
249	A	289	ARG	1	0.911	0.947	42.611	-7.549	-7.549	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.929	-0.961	45.611	6.988	6.988	0.000	0.000	0.000	0.000
251	A	291	ILE	0	-0.077	-0.039	47.636	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	292	ALA	0	-0.006	0.006	50.294	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.056	0.034	51.723	-0.157	-0.157	0.000	0.000	0.000	0.000
254	A	294	ASP	-1	-0.841	-0.913	52.464	6.019	6.019	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.031	-0.011	54.720	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	296	SER	0	-0.035	-0.026	49.287	0.063	0.063	0.000	0.000	0.000	0.000
257	A	297	VAL	0	-0.011	-0.004	50.667	0.100	0.100	0.000	0.000	0.000	0.000
258	A	298	GLY	0	-0.009	-0.011	51.542	-0.138	-0.138	0.000	0.000	0.000	0.000
259	A	299	VAL	0	-0.015	0.005	47.805	0.009	0.009	0.000	0.000	0.000	0.000
260	A	300	THR	0	-0.028	-0.025	46.671	0.111	0.111	0.000	0.000	0.000	0.000
261	A	301	TYR	0	-0.020	-0.035	39.994	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	302	ALA	0	0.025	0.002	40.055	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	303	THR	0	-0.044	-0.036	33.717	0.060	0.060	0.000	0.000	0.000	0.000
264	A	304	VAL	0	0.003	0.003	32.535	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	305	LEU	0	0.039	0.013	26.875	0.232	0.232	0.000	0.000	0.000	0.000
266	A	306	GLY	0	0.013	0.012	31.628	-0.121	-0.121	0.000	0.000	0.000	0.000
267	A	307	THR	0	-0.040	-0.017	30.323	0.085	0.085	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.017	0.002	32.086	-0.359	-0.359	0.000	0.000	0.000	0.000
269	A	309	GLN	0	0.036	0.006	34.489	-0.127	-0.127	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.777	-0.877	33.847	9.309	9.309	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.929	-0.973	33.503	9.159	9.159	0.000	0.000	0.000	0.000
272	A	312	MET	0	-0.021	-0.010	27.777	0.096	0.096	0.000	0.000	0.000	0.000
273	A	313	GLY	0	0.010	0.009	30.351	0.344	0.344	0.000	0.000	0.000	0.000
274	A	314	ASP	-1	-0.801	-0.914	32.506	8.707	8.707	0.000	0.000	0.000	0.000
275	A	315	ALA	0	-0.052	-0.020	30.370	0.015	0.015	0.000	0.000	0.000	0.000
276	A	316	PHE	0	0.015	0.007	25.244	0.048	0.048	0.000	0.000	0.000	0.000
277	A	317	ALA	0	0.024	0.005	29.252	0.154	0.154	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.933	0.966	31.961	-9.168	-9.168	0.000	0.000	0.000	0.000
279	A	319	ALA	0	0.006	0.001	26.936	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	320	TYR	0	-0.010	-0.036	25.774	0.399	0.399	0.000	0.000	0.000	0.000
281	A	321	LYS	1	0.794	0.877	28.749	-9.321	-9.321	0.000	0.000	0.000	0.000
282	A	322	GLU	-1	-1.007	-0.997	28.200	11.042	11.042	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.840	0.901	20.858	-14.263	-14.263	0.000	0.000	0.000	0.000
284	A	324	TYR	0	-0.068	-0.054	23.065	0.301	0.301	0.000	0.000	0.000	0.000
285	A	325	GLY	0	0.023	0.020	29.624	-0.207	-0.207	0.000	0.000	0.000	0.000
286	A	326	ASP	-1	-0.872	-0.947	33.447	8.892	8.892	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.048	-0.024	36.268	-0.071	-0.071	0.000	0.000	0.000	0.000
288	A	328	SER	0	-0.067	-0.015	31.037	0.059	0.059	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.024	-0.008	31.485	-0.285	-0.285	0.000	0.000	0.000	0.000
290	A	330	THR	0	0.036	0.015	30.226	0.326	0.326	0.000	0.000	0.000	0.000
291	A	331	ALA	0	0.026	0.018	29.938	0.334	0.334	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.004	-0.011	29.097	0.009	0.009	0.000	0.000	0.000	0.000
293	A	333	GLY	0	0.038	0.014	26.011	0.422	0.422	0.000	0.000	0.000	0.000
294	A	334	CYS	0	-0.079	-0.044	24.952	0.556	0.556	0.000	0.000	0.000	0.000
295	A	335	GLN	0	-0.001	0.010	25.331	0.524	0.524	0.000	0.000	0.000	0.000
296	A	336	THR	0	0.007	-0.020	20.383	0.193	0.193	0.000	0.000	0.000	0.000
297	A	337	TYR	0	-0.069	-0.043	19.974	0.711	0.711	0.000	0.000	0.000	0.000
298	A	338	SER	0	-0.001	-0.025	20.461	0.533	0.533	0.000	0.000	0.000	0.000
299	A	339	ALA	0	-0.019	0.001	19.860	0.288	0.288	0.000	0.000	0.000	0.000
300	A	340	LEU	0	0.045	0.016	13.321	0.759	0.759	0.000	0.000	0.000	0.000
301	A	341	TYR	0	-0.025	-0.031	16.078	1.207	1.207	0.000	0.000	0.000	0.000
302	A	342	ALA	0	-0.025	-0.004	17.759	0.523	0.523	0.000	0.000	0.000	0.000
303	A	343	TYR	0	0.052	0.009	10.344	0.971	0.971	0.000	0.000	0.000	0.000
304	A	344	SER	0	-0.041	-0.029	13.109	0.933	0.933	0.000	0.000	0.000	0.000
305	A	345	ILE	0	0.004	0.007	14.084	0.608	0.608	0.000	0.000	0.000	0.000
306	A	346	ALA	0	-0.003	-0.004	16.162	0.078	0.078	0.000	0.000	0.000	0.000
307	A	347	ALA	0	0.041	0.008	10.651	0.218	0.218	0.000	0.000	0.000	0.000
308	A	348	ALA	0	0.000	-0.006	12.091	1.082	1.082	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.024	-0.020	13.218	-0.280	-0.280	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.017	0.009	12.900	-1.123	-1.123	0.000	0.000	0.000	0.000
311	A	351	GLY	0	-0.030	0.004	11.574	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	352	GLY	0	-0.009	-0.005	8.010	2.316	2.316	0.000	0.000	0.000	0.000
313	A	353	PRO	0	-0.015	-0.010	6.762	-1.972	-1.972	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.061	0.044	6.329	5.499	5.499	0.000	0.000	0.000	0.000
315	A	355	ALA	0	-0.015	0.006	6.287	2.847	2.847	0.000	0.000	0.000	0.000
316	A	356	PRO	0	0.041	0.007	7.079	-4.236	-4.236	0.000	0.000	0.000	0.000
317	A	357	TYR	0	-0.068	-0.038	10.311	0.364	0.364	0.000	0.000	0.000	0.000
318	A	358	ASP	-1	-0.876	-0.917	9.214	28.303	28.303	0.000	0.000	0.000	0.000
319	A	359	ASP	-1	-0.821	-0.929	11.577	17.241	17.241	0.000	0.000	0.000	0.000
320	A	360	VAL	0	-0.071	-0.029	13.613	-1.684	-1.684	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.022	-0.025	9.254	-2.485	-2.485	0.000	0.000	0.000	0.000
322	A	362	ASN	0	0.008	-0.011	9.974	0.805	0.805	0.000	0.000	0.000	0.000
323	A	363	LYS	1	0.838	0.932	12.703	-17.747	-17.747	0.000	0.000	0.000	0.000
324	A	364	ALA	0	0.029	0.027	14.119	-0.920	-0.920	0.000	0.000	0.000	0.000
325	A	365	VAL	0	-0.019	-0.017	11.244	-0.735	-0.735	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.020	0.012	14.583	-0.940	-0.940	0.000	0.000	0.000	0.000
327	A	367	ASP	-1	-0.847	-0.906	17.642	14.222	14.222	0.000	0.000	0.000	0.000
328	A	368	ARG	1	0.803	0.914	16.866	-17.283	-17.283	0.000	0.000	0.000	0.000
329	A	369	LEU	0	-0.002	-0.001	17.615	-0.533	-0.533	0.000	0.000	0.000	0.000
330	A	370	ARG	1	0.733	0.840	19.734	-14.849	-14.849	0.000	0.000	0.000	0.000
331	A	371	SER	0	-0.088	-0.055	22.360	-0.644	-0.644	0.000	0.000	0.000	0.000
332	A	372	LEU	0	-0.034	0.007	19.846	-0.389	-0.389	0.000	0.000	0.000	0.000
333	A	373	ILE	0	-0.018	-0.030	23.289	-0.551	-0.551	0.000	0.000	0.000	0.000
334	A	374	PHE	0	0.015	0.010	22.590	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	375	ARG	1	0.784	0.897	24.721	-10.307	-10.307	0.000	0.000	0.000	0.000
336	A	376	GLY	0	0.074	0.034	26.062	0.337	0.337	0.000	0.000	0.000	0.000
337	A	377	PRO	0	-0.005	-0.018	26.123	-0.515	-0.515	0.000	0.000	0.000	0.000
338	A	378	VAL	0	0.031	0.024	27.155	-0.358	-0.358	0.000	0.000	0.000	0.000
339	A	379	GLY	0	0.018	0.011	29.932	-0.275	-0.275	0.000	0.000	0.000	0.000
340	A	380	THR	0	-0.075	-0.071	28.577	0.474	0.474	0.000	0.000	0.000	0.000
341	A	381	MET	0	-0.028	0.013	23.153	0.009	0.009	0.000	0.000	0.000	0.000
342	A	382	ARG	1	0.874	0.942	25.547	-9.762	-9.762	0.000	0.000	0.000	0.000
343	A	383	PHE	0	0.051	0.015	22.469	-0.219	-0.219	0.000	0.000	0.000	0.000
344	A	384	HIS	1	0.785	0.896	27.053	-9.967	-9.967	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.009	-0.018	27.354	0.316	0.316	0.000	0.000	0.000	0.000
346	A	386	ASP	-1	-0.860	-0.933	28.126	9.997	9.997	0.000	0.000	0.000	0.000
347	A	387	THR	0	0.002	-0.021	29.516	0.056	0.056	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.015	0.004	23.150	0.321	0.321	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.019	0.000	25.454	0.549	0.549	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.021	-0.001	27.368	-0.032	-0.032	0.000	0.000	0.000	0.000
351	A	391	TRP	0	-0.064	-0.037	28.671	-0.558	-0.558	0.000	0.000	0.000	0.000
352	A	392	SER	0	0.013	0.007	32.011	0.008	0.008	0.000	0.000	0.000	0.000
353	A	393	TYR	0	-0.074	-0.035	34.796	-0.250	-0.250	0.000	0.000	0.000	0.000
354	A	394	PRO	0	-0.011	-0.019	36.748	0.058	0.058	0.000	0.000	0.000	0.000
355	A	395	THR	0	-0.004	-0.020	38.599	-0.254	-0.254	0.000	0.000	0.000	0.000
356	A	396	GLU	-1	-0.809	-0.886	34.702	9.102	9.102	0.000	0.000	0.000	0.000
357	A	397	THR	0	-0.011	-0.010	35.123	-0.021	-0.021	0.000	0.000	0.000	0.000
358	A	398	ASN	0	-0.002	-0.001	38.359	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	399	ASP	-1	-0.839	-0.899	36.859	8.530	8.530	0.000	0.000	0.000	0.000
360	A	400	PRO	0	0.020	0.014	35.502	0.233	0.233	0.000	0.000	0.000	0.000
361	A	401	SER	0	-0.070	-0.045	32.778	0.383	0.383	0.000	0.000	0.000	0.000
362	A	402	LEU	0	0.003	-0.007	31.776	0.337	0.337	0.000	0.000	0.000	0.000
363	A	403	GLY	0	-0.001	0.005	31.630	0.042	0.042	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.028	0.033	27.242	-0.071	-0.071	0.000	0.000	0.000	0.000
365	A	405	PRO	0	-0.061	-0.038	31.989	-0.267	-0.267	0.000	0.000	0.000	0.000
366	A	406	HIS	0	0.007	0.031	34.789	0.204	0.204	0.000	0.000	0.000	0.000
367	A	407	ILE	0	-0.015	0.003	34.588	-0.292	-0.292	0.000	0.000	0.000	0.000
368	A	408	PHE	0	0.025	0.007	38.282	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	409	SER	0	0.017	0.002	41.047	0.005	0.005	0.000	0.000	0.000	0.000
370	A	410	GLN	0	-0.045	-0.039	43.557	-0.063	-0.063	0.000	0.000	0.000	0.000
371	A	411	ILE	0	0.010	0.015	45.888	0.033	0.033	0.000	0.000	0.000	0.000
372	A	412	PHE	0	-0.028	-0.020	46.186	-0.199	-0.199	0.000	0.000	0.000	0.000
373	A	413	ASP	-1	-0.847	-0.932	49.643	6.147	6.147	0.000	0.000	0.000	0.000
374	A	414	LYS	1	0.858	0.922	49.071	-5.902	-5.902	0.000	0.000	0.000	0.000
375	A	415	ALA	0	-0.024	-0.018	48.161	0.146	0.146	0.000	0.000	0.000	0.000
376	A	416	GLU	-1	-0.942	-0.970	45.096	7.376	7.376	0.000	0.000	0.000	0.000
377	A	417	ASP	-1	-0.845	-0.905	39.882	8.050	8.050	0.000	0.000	0.000	0.000
378	A	418	GLY	0	-0.050	-0.029	43.045	-0.175	-0.175	0.000	0.000	0.000	0.000
379	A	419	VAL	0	-0.046	-0.019	42.861	0.164	0.164	0.000	0.000	0.000	0.000
380	A	420	LEU	0	0.025	0.008	38.386	-0.056	-0.056	0.000	0.000	0.000	0.000
381	A	421	ILE	0	-0.027	-0.013	42.845	-0.117	-0.117	0.000	0.000	0.000	0.000
382	A	422	ALA	0	-0.030	-0.004	43.124	-0.154	-0.154	0.000	0.000	0.000	0.000
383	A	423	PRO	0	0.044	0.037	38.768	0.114	0.114	0.000	0.000	0.000	0.000
384	A	424	ALA	0	0.041	0.019	41.310	0.051	0.051	0.000	0.000	0.000	0.000
385	A	425	PRO	0	-0.007	-0.009	39.248	0.094	0.094	0.000	0.000	0.000	0.000
386	A	426	TYR	0	-0.018	-0.015	35.460	0.002	0.002	0.000	0.000	0.000	0.000
387	A	427	LYS	1	0.778	0.903	40.187	-6.797	-6.797	0.000	0.000	0.000	0.000
388	A	428	LYS	1	0.853	0.927	39.672	-8.118	-8.118	0.000	0.000	0.000	0.000
389	A	429	ALA	0	-0.058	-0.028	44.594	-0.181	-0.181	0.000	0.000	0.000	0.000
390	A	430	GLY	0	0.045	0.018	47.264	0.115	0.115	0.000	0.000	0.000	0.000
391	A	431	PHE	0	-0.016	-0.028	49.467	0.000	0.000	0.000	0.000	0.000	0.000
392	A	432	LYS	1	0.909	0.956	50.709	-6.425	-6.425	0.000	0.000	0.000	0.000
393	A	433	MET	0	0.032	0.022	53.893	0.080	0.080	0.000	0.000	0.000	0.000
394	A	434	PRO	0	0.019	0.015	53.643	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	435	PRO	0	-0.006	0.010	55.810	-0.115	-0.115	0.000	0.000	0.000	0.000
396	A	436	TRP	0	-0.042	-0.042	53.102	-0.099	-0.099	0.000	0.000	0.000	0.000
397	A	437	MET	0	-0.113	-0.023	57.419	-0.105	-0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)