FMO DATABASE

FMODB ID: V5ZG1

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	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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6558143.666593
FMO2-HF: Nuclear repulsion	6408587.606234
FMO2-HF: Total energy	-149556.060359
FMO2-MP2: Total energy	-149993.241067

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.
175.748	177.759	12.578	-7.046	-7.543	0.065

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 : -0.900 / q_NPA : -0.960

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	0.012	2.926	14.181	16.221	1.339	-1.222	-2.157	0.001
4	A	44	VAL	0	0.023	0.024	5.241	-7.326	-7.326	0.000	0.000	0.000	0.000
5	A	45	ILE	0	-0.008	-0.004	7.392	-1.875	-1.875	0.000	0.000	0.000	0.000
6	A	46	GLY	0	0.034	0.010	10.832	-0.627	-0.627	0.000	0.000	0.000	0.000
7	A	47	CYS	0	-0.058	-0.027	13.679	-1.249	-1.249	0.000	0.000	0.000	0.000
8	A	48	PRO	0	-0.007	0.001	17.298	-0.409	-0.409	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.061	0.015	20.234	-0.438	-0.438	0.000	0.000	0.000	0.000
10	A	50	PRO	0	-0.012	0.012	23.194	0.076	0.076	0.000	0.000	0.000	0.000
11	A	51	LEU	0	0.015	0.010	21.813	-0.306	-0.306	0.000	0.000	0.000	0.000
12	A	52	THR	0	-0.064	-0.057	26.445	-0.543	-0.543	0.000	0.000	0.000	0.000
13	A	53	GLY	0	0.005	0.010	29.572	0.060	0.060	0.000	0.000	0.000	0.000
14	A	54	ILE	0	-0.020	-0.031	32.764	0.009	0.009	0.000	0.000	0.000	0.000
15	A	55	VAL	0	0.043	0.028	30.290	-0.230	-0.230	0.000	0.000	0.000	0.000
16	A	56	ALA	0	-0.002	0.009	29.592	0.295	0.295	0.000	0.000	0.000	0.000
17	A	57	ALA	0	-0.022	-0.013	29.347	0.340	0.340	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.748	-0.848	29.207	10.427	10.427	0.000	0.000	0.000	0.000
19	A	59	GLY	0	0.026	0.015	25.903	0.422	0.422	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.036	-0.025	24.796	0.627	0.627	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.781	-0.874	25.395	11.420	11.420	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.006	0.013	22.795	0.415	0.415	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.008	0.011	20.046	0.165	0.165	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.892	0.957	20.793	-10.866	-10.866	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.043	0.031	22.305	0.286	0.286	0.000	0.000	0.000	0.000
26	A	66	ILE	0	0.016	-0.003	15.790	0.313	0.313	0.000	0.000	0.000	0.000
27	A	67	GLN	0	0.002	-0.010	17.514	0.334	0.334	0.000	0.000	0.000	0.000
28	A	68	MET	0	-0.034	0.014	18.322	0.254	0.254	0.000	0.000	0.000	0.000
29	A	69	ALA	0	0.014	0.009	18.217	0.138	0.138	0.000	0.000	0.000	0.000
30	A	70	ALA	0	0.006	0.001	13.979	0.551	0.551	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.882	-0.938	14.642	18.599	18.599	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.878	-0.917	16.619	14.318	14.318	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.005	0.007	12.415	0.119	0.119	0.000	0.000	0.000	0.000
34	A	74	ASN	0	0.024	-0.002	10.968	1.955	1.955	0.000	0.000	0.000	0.000
35	A	75	ALA	0	-0.070	-0.013	12.857	0.365	0.365	0.000	0.000	0.000	0.000
36	A	76	VAL	0	-0.080	-0.037	14.697	-0.884	-0.884	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.021	-0.009	10.910	0.022	0.022	0.000	0.000	0.000	0.000
38	A	78	GLY	0	0.015	0.016	8.898	2.579	2.579	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.017	-0.018	8.209	-2.269	-2.269	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.065	-0.030	7.157	2.380	2.380	0.000	0.000	0.000	0.000
41	A	81	GLY	0	-0.023	-0.007	6.873	1.329	1.329	0.000	0.000	0.000	0.000
42	A	82	ARG	1	0.812	0.900	1.832	-86.903	-87.120	11.240	-5.799	-5.224	0.064
43	A	83	PRO	0	0.008	0.018	4.677	-3.317	-3.129	-0.001	-0.025	-0.162	0.000
44	A	84	ILE	0	0.013	-0.003	6.704	4.777	4.777	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.913	-0.963	6.704	40.961	40.961	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.034	-0.017	9.685	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.005	0.020	10.993	-1.066	-1.066	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.056	0.014	13.660	-0.625	-0.625	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.037	-0.019	17.364	0.024	0.024	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.748	-0.855	19.712	12.090	12.090	0.000	0.000	0.000	0.000
51	A	91	THR	0	0.012	-0.018	23.362	-0.351	-0.351	0.000	0.000	0.000	0.000
52	A	92	GLN	0	-0.045	-0.032	25.541	-0.554	-0.554	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.027	-0.030	28.588	-0.513	-0.513	0.000	0.000	0.000	0.000
54	A	94	LYS	1	0.863	0.947	29.540	-10.895	-10.895	0.000	0.000	0.000	0.000
55	A	95	GLY	0	0.063	0.029	29.736	0.183	0.183	0.000	0.000	0.000	0.000
56	A	96	VAL	0	0.036	0.012	28.266	0.353	0.353	0.000	0.000	0.000	0.000
57	A	97	ASP	-1	-0.896	-0.939	27.351	10.847	10.847	0.000	0.000	0.000	0.000
58	A	98	VAL	0	-0.023	-0.013	26.299	0.390	0.390	0.000	0.000	0.000	0.000
59	A	99	VAL	0	0.011	0.012	23.677	0.690	0.690	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.026	0.016	22.715	0.748	0.748	0.000	0.000	0.000	0.000
61	A	101	GLN	0	-0.015	0.005	21.876	0.446	0.446	0.000	0.000	0.000	0.000
62	A	102	SER	0	-0.072	-0.059	20.831	0.711	0.711	0.000	0.000	0.000	0.000
63	A	103	ALA	0	0.027	0.007	18.297	1.002	1.002	0.000	0.000	0.000	0.000
64	A	104	GLN	0	0.045	0.012	16.975	0.968	0.968	0.000	0.000	0.000	0.000
65	A	105	ARG	1	0.758	0.891	15.391	-18.091	-18.091	0.000	0.000	0.000	0.000
66	A	106	LEU	0	-0.059	-0.036	14.212	1.171	1.171	0.000	0.000	0.000	0.000
67	A	107	ILE	0	0.039	0.026	12.408	2.249	2.249	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.915	-0.951	12.195	20.875	20.875	0.000	0.000	0.000	0.000
69	A	109	ARG	1	0.828	0.909	13.399	-18.117	-18.117	0.000	0.000	0.000	0.000
70	A	110	ASP	-1	-0.846	-0.932	10.729	23.826	23.826	0.000	0.000	0.000	0.000
71	A	111	ASN	0	-0.023	-0.005	7.291	1.754	1.754	0.000	0.000	0.000	0.000
72	A	112	ALA	0	-0.016	-0.008	7.644	4.399	4.399	0.000	0.000	0.000	0.000
73	A	113	SER	0	0.008	-0.019	6.646	1.028	1.028	0.000	0.000	0.000	0.000
74	A	114	ALA	0	-0.019	-0.010	8.903	-2.525	-2.525	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.041	-0.012	12.155	0.487	0.487	0.000	0.000	0.000	0.000
76	A	116	ILE	0	0.019	0.004	14.739	-0.826	-0.826	0.000	0.000	0.000	0.000
77	A	117	ALA	0	0.015	0.007	17.445	0.036	0.036	0.000	0.000	0.000	0.000
78	A	118	GLY	0	0.046	0.038	20.968	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	119	TYR	0	-0.018	-0.025	24.237	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	120	ASN	0	0.009	-0.004	23.162	0.156	0.156	0.000	0.000	0.000	0.000
81	A	121	LEU	0	-0.025	0.005	27.347	-0.243	-0.243	0.000	0.000	0.000	0.000
82	A	122	GLU	-1	-0.805	-0.919	25.857	11.924	11.924	0.000	0.000	0.000	0.000
83	A	123	ASN	0	-0.066	-0.065	30.226	0.081	0.081	0.000	0.000	0.000	0.000
84	A	124	GLY	0	0.021	0.006	28.624	-0.260	-0.260	0.000	0.000	0.000	0.000
85	A	125	THR	0	0.035	0.025	27.057	0.128	0.128	0.000	0.000	0.000	0.000
86	A	126	ALA	0	-0.057	-0.025	25.582	0.132	0.132	0.000	0.000	0.000	0.000
87	A	127	LEU	0	0.006	-0.010	19.874	0.387	0.387	0.000	0.000	0.000	0.000
88	A	128	HIS	0	-0.006	0.011	21.152	0.781	0.781	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.792	-0.895	21.925	12.651	12.651	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.045	-0.016	18.103	0.381	0.381	0.000	0.000	0.000	0.000
91	A	131	ALA	0	-0.009	-0.013	17.090	0.833	0.833	0.000	0.000	0.000	0.000
92	A	132	ALA	0	-0.031	-0.012	17.281	0.805	0.805	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.878	-0.940	19.103	14.281	14.281	0.000	0.000	0.000	0.000
94	A	134	ALA	0	-0.024	-0.008	14.440	0.325	0.325	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.040	0.038	14.069	1.781	1.781	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.057	-0.026	11.399	1.684	1.684	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.027	-0.007	13.281	-1.701	-1.701	0.000	0.000	0.000	0.000
98	A	138	ALA	0	-0.011	-0.003	14.902	0.891	0.891	0.000	0.000	0.000	0.000
99	A	139	MET	0	-0.062	-0.019	17.316	-0.443	-0.443	0.000	0.000	0.000	0.000
100	A	140	HIS	0	-0.037	-0.026	19.629	0.274	0.274	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.017	0.010	22.764	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	142	ASN	0	-0.001	-0.019	25.892	-0.293	-0.293	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.052	-0.024	28.229	-0.435	-0.435	0.000	0.000	0.000	0.000
104	A	144	VAL	0	-0.049	-0.037	29.635	-0.420	-0.420	0.000	0.000	0.000	0.000
105	A	145	ALA	0	0.038	-0.007	31.437	0.245	0.245	0.000	0.000	0.000	0.000
106	A	146	VAL	0	-0.025	-0.024	31.201	0.016	0.016	0.000	0.000	0.000	0.000
107	A	147	HIS	0	0.039	0.047	24.581	0.256	0.256	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.806	-0.884	29.081	10.389	10.389	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.904	-0.958	31.019	8.950	8.950	0.000	0.000	0.000	0.000
110	A	150	MET	0	-0.007	0.024	27.382	-0.208	-0.208	0.000	0.000	0.000	0.000
111	A	151	VAL	0	0.007	0.010	25.597	0.105	0.105	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.846	0.903	28.153	-9.126	-9.126	0.000	0.000	0.000	0.000
113	A	153	SER	0	-0.129	-0.062	30.500	-0.238	-0.238	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.912	-0.967	28.333	10.905	10.905	0.000	0.000	0.000	0.000
115	A	155	PRO	0	0.004	0.014	27.180	0.480	0.480	0.000	0.000	0.000	0.000
116	A	156	ASP	-1	-0.954	-0.970	25.486	11.623	11.623	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.850	0.936	23.952	-11.912	-11.912	0.000	0.000	0.000	0.000
118	A	158	TYR	0	-0.088	-0.060	22.506	0.670	0.670	0.000	0.000	0.000	0.000
119	A	159	TRP	0	0.005	0.004	15.475	0.048	0.048	0.000	0.000	0.000	0.000
120	A	160	GLY	0	0.058	0.019	18.358	0.264	0.264	0.000	0.000	0.000	0.000
121	A	161	THR	0	-0.005	-0.005	18.375	0.783	0.783	0.000	0.000	0.000	0.000
122	A	162	PHE	0	-0.034	-0.018	19.258	-0.730	-0.730	0.000	0.000	0.000	0.000
123	A	163	GLN	0	0.015	0.024	22.380	0.369	0.369	0.000	0.000	0.000	0.000
124	A	164	TYR	0	-0.059	-0.062	21.763	-0.342	-0.342	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.799	-0.901	24.850	10.858	10.858	0.000	0.000	0.000	0.000
126	A	166	PRO	0	-0.012	-0.012	28.464	0.068	0.068	0.000	0.000	0.000	0.000
127	A	167	PRO	0	0.034	0.036	31.504	0.012	0.012	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.744	-0.883	32.957	8.831	8.831	0.000	0.000	0.000	0.000
129	A	169	THR	0	0.015	-0.003	35.769	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	170	LEU	0	-0.017	-0.012	35.305	-0.312	-0.312	0.000	0.000	0.000	0.000
131	A	171	TYR	0	0.012	0.021	34.482	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	172	GLY	0	-0.008	-0.009	39.524	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.012	-0.002	41.525	-0.167	-0.167	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.026	-0.006	40.631	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.018	-0.002	41.595	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	176	LEU	0	-0.031	-0.008	44.330	-0.156	-0.156	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.856	0.943	43.036	-7.219	-7.219	0.000	0.000	0.000	0.000
138	A	178	PHE	0	0.005	-0.008	44.004	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	179	LEU	0	-0.017	-0.003	45.719	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.878	0.925	48.665	-6.433	-6.433	0.000	0.000	0.000	0.000
141	A	181	ASP	-1	-0.820	-0.907	45.873	6.861	6.861	0.000	0.000	0.000	0.000
142	A	182	ILE	0	-0.048	-0.019	48.400	-0.098	-0.098	0.000	0.000	0.000	0.000
143	A	183	GLU	-1	-0.818	-0.880	50.817	5.806	5.806	0.000	0.000	0.000	0.000
144	A	184	ASP	-1	-0.873	-0.914	51.741	6.036	6.036	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.091	-0.050	48.899	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	186	GLY	0	-0.041	-0.017	53.267	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.899	-0.948	50.590	6.391	6.391	0.000	0.000	0.000	0.000
148	A	188	PHE	0	0.010	-0.007	53.636	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	189	SER	0	-0.012	-0.009	55.535	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.804	0.898	55.305	-5.785	-5.785	0.000	0.000	0.000	0.000
151	A	191	PRO	0	-0.011	-0.003	58.680	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.045	-0.036	60.364	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	193	ASN	0	0.055	0.024	58.800	0.118	0.118	0.000	0.000	0.000	0.000
154	A	194	LYS	1	0.844	0.925	58.247	-5.076	-5.076	0.000	0.000	0.000	0.000
155	A	195	ILE	0	0.011	0.009	50.491	0.035	0.035	0.000	0.000	0.000	0.000
156	A	196	ALA	0	-0.006	0.004	54.440	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	197	ILE	0	-0.002	-0.003	48.599	0.100	0.100	0.000	0.000	0.000	0.000
158	A	198	ILE	0	0.008	0.009	50.089	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.029	-0.003	45.923	0.213	0.213	0.000	0.000	0.000	0.000
160	A	200	GLY	0	0.045	0.024	45.658	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	201	PRO	0	-0.001	-0.006	44.958	0.019	0.019	0.000	0.000	0.000	0.000
162	A	202	GLY	0	-0.006	0.002	41.456	0.042	0.042	0.000	0.000	0.000	0.000
163	A	203	ILE	0	0.055	0.021	36.600	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	204	TYR	0	0.106	0.066	35.803	-0.180	-0.180	0.000	0.000	0.000	0.000
165	A	205	SER	0	-0.013	-0.036	38.678	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	206	VAL	0	0.001	0.011	42.155	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	207	ASN	0	-0.022	-0.021	37.761	-0.328	-0.328	0.000	0.000	0.000	0.000
168	A	208	ILE	0	-0.032	0.000	38.555	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	209	ALA	0	-0.006	-0.008	42.062	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	210	ASN	0	0.037	-0.004	44.864	-0.313	-0.313	0.000	0.000	0.000	0.000
171	A	211	ALA	0	0.047	0.053	42.240	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	212	ILE	0	-0.033	-0.001	44.395	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.836	0.907	47.001	-6.525	-6.525	0.000	0.000	0.000	0.000
174	A	214	ASP	-1	-0.944	-0.977	46.918	6.649	6.649	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.004	0.006	47.709	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	216	ALA	0	0.005	-0.002	48.622	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	217	GLY	0	0.038	0.015	51.542	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	218	GLU	-1	-0.981	-0.983	48.440	6.518	6.518	0.000	0.000	0.000	0.000
179	A	219	TYR	0	-0.019	-0.010	46.389	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	220	GLY	0	-0.035	-0.009	52.939	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.096	-0.079	53.291	-0.127	-0.127	0.000	0.000	0.000	0.000
182	A	222	ASP	-1	-0.919	-0.958	55.668	5.479	5.479	0.000	0.000	0.000	0.000
183	A	223	VAL	0	-0.031	-0.034	52.889	0.022	0.022	0.000	0.000	0.000	0.000
184	A	224	SER	0	-0.024	-0.005	55.895	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	225	LEU	0	-0.010	-0.005	55.763	-0.084	-0.084	0.000	0.000	0.000	0.000
186	A	226	PHE	0	0.007	0.006	48.232	0.096	0.096	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.796	-0.862	52.708	5.665	5.665	0.000	0.000	0.000	0.000
188	A	228	THR	0	-0.029	-0.014	48.893	0.172	0.172	0.000	0.000	0.000	0.000
189	A	229	VAL	0	-0.027	-0.003	49.583	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	230	ALA	0	-0.021	-0.018	49.491	0.141	0.141	0.000	0.000	0.000	0.000
191	A	231	ILE	0	-0.023	0.008	43.757	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	232	PRO	0	0.012	-0.027	46.333	0.058	0.058	0.000	0.000	0.000	0.000
193	A	233	VAL	0	-0.018	0.005	48.071	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.050	-0.024	51.221	0.029	0.029	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.872	-0.955	54.112	5.449	5.449	0.000	0.000	0.000	0.000
196	A	236	TRP	0	0.001	0.012	49.501	0.035	0.035	0.000	0.000	0.000	0.000
197	A	237	GLY	0	0.011	0.013	56.194	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.029	-0.024	58.339	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	239	THR	0	0.004	-0.022	54.681	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	240	LEU	0	-0.002	0.000	57.073	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	241	ALA	0	-0.026	-0.009	59.460	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	242	LYS	1	0.803	0.886	58.433	-5.599	-5.599	0.000	0.000	0.000	0.000
203	A	243	LEU	0	0.020	0.005	55.769	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	244	ARG	1	0.851	0.917	60.246	-5.310	-5.310	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.068	-0.023	63.496	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.878	-0.914	62.441	5.072	5.072	0.000	0.000	0.000	0.000
207	A	247	PRO	0	0.011	0.010	61.527	0.095	0.095	0.000	0.000	0.000	0.000
208	A	248	PRO	0	-0.021	0.009	57.097	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	249	ALA	0	0.005	0.033	57.349	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	250	VAL	0	0.012	0.008	51.337	0.056	0.056	0.000	0.000	0.000	0.000
211	A	251	ILE	0	-0.003	0.003	51.957	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.016	0.009	46.640	0.100	0.100	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.013	0.001	47.151	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	254	THR	0	0.015	-0.021	43.451	0.106	0.106	0.000	0.000	0.000	0.000
215	A	255	HIS	0	-0.081	-0.038	43.090	0.280	0.280	0.000	0.000	0.000	0.000
216	A	256	PHE	0	0.067	0.025	38.601	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	257	TYR	0	-0.029	-0.006	40.709	0.169	0.169	0.000	0.000	0.000	0.000
218	A	258	PRO	0	0.067	0.037	41.188	-0.186	-0.186	0.000	0.000	0.000	0.000
219	A	259	GLN	0	0.035	0.006	42.367	-0.186	-0.186	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.763	-0.868	46.605	6.751	6.751	0.000	0.000	0.000	0.000
221	A	261	GLN	0	0.010	-0.015	43.879	-0.145	-0.145	0.000	0.000	0.000	0.000
222	A	262	ALA	0	0.018	0.015	48.203	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	263	LEU	0	-0.043	-0.009	49.944	-0.174	-0.174	0.000	0.000	0.000	0.000
224	A	264	PHE	0	-0.009	-0.013	51.263	-0.162	-0.162	0.000	0.000	0.000	0.000
225	A	265	MET	0	0.039	0.018	51.123	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.005	-0.006	53.698	-0.139	-0.139	0.000	0.000	0.000	0.000
227	A	267	GLN	0	0.009	0.004	56.022	-0.125	-0.125	0.000	0.000	0.000	0.000
228	A	268	PHE	0	0.005	-0.003	56.108	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	269	MET	0	0.018	-0.002	56.630	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	270	THR	0	-0.120	-0.045	59.285	-0.108	-0.108	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.956	-0.989	61.812	4.901	4.901	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.021	0.034	59.551	0.034	0.034	0.000	0.000	0.000	0.000
233	A	273	THR	0	0.035	-0.001	58.729	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	274	ASN	0	0.016	0.000	59.626	0.120	0.120	0.000	0.000	0.000	0.000
235	A	275	SER	0	-0.014	-0.041	56.342	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	276	LEU	0	0.059	0.048	49.860	0.030	0.030	0.000	0.000	0.000	0.000
237	A	277	VAL	0	-0.003	0.000	50.088	0.008	0.008	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.029	-0.024	41.654	0.105	0.105	0.000	0.000	0.000	0.000
239	A	279	LEU	0	-0.021	-0.014	45.893	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	280	GLN	0	0.039	0.022	38.587	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	281	TYR	0	0.044	0.029	35.044	-0.127	-0.127	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.057	0.031	39.798	0.075	0.075	0.000	0.000	0.000	0.000
243	A	283	ALA	0	-0.010	-0.025	41.783	0.008	0.008	0.000	0.000	0.000	0.000
244	A	284	SER	0	-0.065	-0.034	38.498	0.010	0.010	0.000	0.000	0.000	0.000
245	A	285	LEU	0	-0.004	0.003	36.895	0.111	0.111	0.000	0.000	0.000	0.000
246	A	286	ALA	0	0.043	0.008	40.571	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.027	0.019	42.110	-0.181	-0.181	0.000	0.000	0.000	0.000
248	A	288	PHE	0	-0.026	0.002	43.798	-0.218	-0.218	0.000	0.000	0.000	0.000
249	A	289	ARG	1	0.938	0.959	42.129	-7.602	-7.602	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.941	-0.960	45.624	6.994	6.994	0.000	0.000	0.000	0.000
251	A	291	ILE	0	-0.095	-0.050	47.203	-0.169	-0.169	0.000	0.000	0.000	0.000
252	A	292	ALA	0	-0.008	-0.002	49.758	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.050	0.029	51.034	-0.155	-0.155	0.000	0.000	0.000	0.000
254	A	294	ASP	-1	-0.832	-0.923	52.191	5.965	5.965	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.044	-0.024	54.367	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	296	SER	0	-0.059	-0.028	48.993	0.061	0.061	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.013	0.003	50.354	0.102	0.102	0.000	0.000	0.000	0.000
258	A	298	GLY	0	0.000	-0.006	51.127	-0.133	-0.133	0.000	0.000	0.000	0.000
259	A	299	VAL	0	-0.004	0.012	47.064	0.016	0.016	0.000	0.000	0.000	0.000
260	A	300	THR	0	-0.037	-0.026	46.222	0.118	0.118	0.000	0.000	0.000	0.000
261	A	301	TYR	0	0.037	0.015	39.987	-0.079	-0.079	0.000	0.000	0.000	0.000
262	A	302	ALA	0	0.013	-0.005	39.866	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	303	THR	0	-0.025	-0.007	33.484	0.091	0.091	0.000	0.000	0.000	0.000
264	A	304	VAL	0	0.004	-0.001	32.277	-0.132	-0.132	0.000	0.000	0.000	0.000
265	A	305	LEU	0	0.047	0.017	26.638	0.216	0.216	0.000	0.000	0.000	0.000
266	A	306	GLY	0	-0.007	-0.010	31.380	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	307	THR	0	-0.028	-0.013	30.027	0.104	0.104	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.007	0.015	32.078	-0.380	-0.380	0.000	0.000	0.000	0.000
269	A	309	GLN	0	0.053	0.017	34.385	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.853	-0.929	33.818	9.207	9.207	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.905	-0.956	33.284	9.117	9.117	0.000	0.000	0.000	0.000
272	A	312	MET	0	-0.034	-0.023	27.569	0.104	0.104	0.000	0.000	0.000	0.000
273	A	313	GLY	0	0.003	0.010	30.033	0.349	0.349	0.000	0.000	0.000	0.000
274	A	314	ASP	-1	-0.862	-0.947	31.797	8.940	8.940	0.000	0.000	0.000	0.000
275	A	315	ALA	0	-0.076	-0.037	29.611	0.074	0.074	0.000	0.000	0.000	0.000
276	A	316	PHE	0	0.004	0.009	24.942	0.122	0.122	0.000	0.000	0.000	0.000
277	A	317	ALA	0	0.034	0.009	28.702	0.182	0.182	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.944	0.969	31.524	-9.333	-9.333	0.000	0.000	0.000	0.000
279	A	319	ALA	0	0.003	0.000	26.658	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	320	TYR	0	-0.013	-0.044	25.442	0.412	0.412	0.000	0.000	0.000	0.000
281	A	321	LYS	1	0.791	0.871	28.368	-9.366	-9.366	0.000	0.000	0.000	0.000
282	A	322	GLU	-1	-1.007	-0.989	28.374	10.918	10.918	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.868	0.947	20.964	-14.269	-14.269	0.000	0.000	0.000	0.000
284	A	324	TYR	0	-0.048	-0.047	22.844	0.226	0.226	0.000	0.000	0.000	0.000
285	A	325	GLY	0	0.011	0.016	29.373	-0.202	-0.202	0.000	0.000	0.000	0.000
286	A	326	ASP	-1	-0.846	-0.934	33.154	8.955	8.955	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.068	-0.025	35.973	-0.102	-0.102	0.000	0.000	0.000	0.000
288	A	328	SER	0	-0.071	-0.018	30.573	0.095	0.095	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.044	0.020	31.418	-0.261	-0.261	0.000	0.000	0.000	0.000
290	A	330	THR	0	0.047	0.012	29.679	0.311	0.311	0.000	0.000	0.000	0.000
291	A	331	ALA	0	0.022	0.016	29.635	0.303	0.303	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.028	-0.026	28.298	0.047	0.047	0.000	0.000	0.000	0.000
293	A	333	GLY	0	0.032	0.019	25.583	0.451	0.451	0.000	0.000	0.000	0.000
294	A	334	CYS	0	-0.058	-0.035	24.623	0.578	0.578	0.000	0.000	0.000	0.000
295	A	335	GLN	0	0.006	0.014	25.022	0.546	0.546	0.000	0.000	0.000	0.000
296	A	336	THR	0	0.011	-0.021	20.048	0.188	0.188	0.000	0.000	0.000	0.000
297	A	337	TYR	0	-0.074	-0.043	19.711	0.715	0.715	0.000	0.000	0.000	0.000
298	A	338	SER	0	-0.011	-0.030	20.322	0.508	0.508	0.000	0.000	0.000	0.000
299	A	339	ALA	0	-0.007	0.004	19.457	0.318	0.318	0.000	0.000	0.000	0.000
300	A	340	LEU	0	0.030	0.015	13.059	0.738	0.738	0.000	0.000	0.000	0.000
301	A	341	TYR	0	0.000	-0.014	15.975	1.180	1.180	0.000	0.000	0.000	0.000
302	A	342	ALA	0	-0.027	0.004	17.733	0.419	0.419	0.000	0.000	0.000	0.000
303	A	343	TYR	0	0.034	0.001	9.334	-0.174	-0.174	0.000	0.000	0.000	0.000
304	A	344	SER	0	-0.037	-0.030	13.087	0.907	0.907	0.000	0.000	0.000	0.000
305	A	345	ILE	0	-0.009	0.000	13.742	0.532	0.532	0.000	0.000	0.000	0.000
306	A	346	ALA	0	-0.006	-0.004	15.930	0.090	0.090	0.000	0.000	0.000	0.000
307	A	347	ALA	0	0.049	0.013	10.547	0.140	0.140	0.000	0.000	0.000	0.000
308	A	348	ALA	0	0.008	0.000	11.506	0.959	0.959	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.055	-0.033	12.533	-0.317	-0.317	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.050	-0.018	13.363	-0.852	-0.852	0.000	0.000	0.000	0.000
311	A	351	GLY	0	-0.032	-0.005	11.547	0.006	0.006	0.000	0.000	0.000	0.000
312	A	352	GLY	0	-0.019	-0.012	8.299	2.191	2.191	0.000	0.000	0.000	0.000
313	A	353	PRO	0	-0.028	-0.015	6.377	-2.316	-2.316	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.061	0.037	6.923	3.353	3.353	0.000	0.000	0.000	0.000
315	A	355	ALA	0	-0.010	0.008	5.980	1.680	1.680	0.000	0.000	0.000	0.000
316	A	356	PRO	0	0.029	0.003	7.122	-3.916	-3.916	0.000	0.000	0.000	0.000
317	A	357	TYR	0	-0.040	-0.015	10.407	0.400	0.400	0.000	0.000	0.000	0.000
318	A	358	ASP	-1	-0.932	-0.949	9.968	26.354	26.354	0.000	0.000	0.000	0.000
319	A	359	ASP	-1	-0.840	-0.945	11.954	18.999	18.999	0.000	0.000	0.000	0.000
320	A	360	VAL	0	-0.076	-0.039	14.900	-0.822	-0.822	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.011	-0.005	9.689	-2.090	-2.090	0.000	0.000	0.000	0.000
322	A	362	ASN	0	0.028	-0.001	10.057	0.380	0.380	0.000	0.000	0.000	0.000
323	A	363	LYS	1	0.926	0.971	13.157	-16.299	-16.299	0.000	0.000	0.000	0.000
324	A	364	ALA	0	0.013	0.028	14.548	-0.920	-0.920	0.000	0.000	0.000	0.000
325	A	365	VAL	0	0.002	-0.012	11.423	-0.821	-0.821	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.002	-0.003	14.845	-0.874	-0.874	0.000	0.000	0.000	0.000
327	A	367	ASP	-1	-0.897	-0.940	17.806	13.966	13.966	0.000	0.000	0.000	0.000
328	A	368	ARG	1	0.855	0.933	16.975	-16.991	-16.991	0.000	0.000	0.000	0.000
329	A	369	LEU	0	-0.005	-0.004	17.155	-0.546	-0.546	0.000	0.000	0.000	0.000
330	A	370	ARG	1	0.792	0.895	19.787	-14.651	-14.651	0.000	0.000	0.000	0.000
331	A	371	SER	0	-0.104	-0.046	22.584	-0.662	-0.662	0.000	0.000	0.000	0.000
332	A	372	LEU	0	-0.010	0.014	19.908	-0.394	-0.394	0.000	0.000	0.000	0.000
333	A	373	ILE	0	-0.023	-0.024	23.338	-0.493	-0.493	0.000	0.000	0.000	0.000
334	A	374	PHE	0	0.005	0.002	22.621	0.058	0.058	0.000	0.000	0.000	0.000
335	A	375	ARG	1	0.853	0.932	24.813	-10.416	-10.416	0.000	0.000	0.000	0.000
336	A	376	GLY	0	0.085	0.043	25.597	0.263	0.263	0.000	0.000	0.000	0.000
337	A	377	PRO	0	0.013	-0.006	25.617	-0.521	-0.521	0.000	0.000	0.000	0.000
338	A	378	VAL	0	0.022	0.013	27.263	-0.398	-0.398	0.000	0.000	0.000	0.000
339	A	379	GLY	0	0.026	0.011	29.630	-0.373	-0.373	0.000	0.000	0.000	0.000
340	A	380	THR	0	-0.101	-0.067	28.556	0.501	0.501	0.000	0.000	0.000	0.000
341	A	381	MET	0	-0.025	0.017	23.106	0.017	0.017	0.000	0.000	0.000	0.000
342	A	382	ARG	1	0.926	0.958	25.917	-9.796	-9.796	0.000	0.000	0.000	0.000
343	A	383	PHE	0	0.034	0.015	22.215	-0.248	-0.248	0.000	0.000	0.000	0.000
344	A	384	HIS	1	0.810	0.920	27.088	-9.943	-9.943	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.007	-0.019	27.393	0.328	0.328	0.000	0.000	0.000	0.000
346	A	386	ASP	-1	-0.885	-0.956	27.820	9.996	9.996	0.000	0.000	0.000	0.000
347	A	387	THR	0	0.033	0.017	29.576	0.165	0.165	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.019	0.016	23.326	0.305	0.305	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.013	-0.017	25.517	0.533	0.533	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.038	-0.007	27.396	-0.154	-0.154	0.000	0.000	0.000	0.000
351	A	391	TRP	0	-0.045	-0.027	28.666	-0.578	-0.578	0.000	0.000	0.000	0.000
352	A	392	SER	0	0.020	0.010	31.801	0.116	0.116	0.000	0.000	0.000	0.000
353	A	393	TYR	0	-0.099	-0.046	34.494	-0.254	-0.254	0.000	0.000	0.000	0.000
354	A	394	PRO	0	0.005	-0.023	36.825	0.052	0.052	0.000	0.000	0.000	0.000
355	A	395	THR	0	-0.007	-0.022	38.805	-0.186	-0.186	0.000	0.000	0.000	0.000
356	A	396	GLU	-1	-0.796	-0.880	34.580	9.121	9.121	0.000	0.000	0.000	0.000
357	A	397	THR	0	-0.021	-0.010	34.965	-0.108	-0.108	0.000	0.000	0.000	0.000
358	A	398	ASN	0	0.029	0.007	38.269	0.125	0.125	0.000	0.000	0.000	0.000
359	A	399	ASP	-1	-0.811	-0.880	36.911	8.617	8.617	0.000	0.000	0.000	0.000
360	A	400	PRO	0	0.004	0.002	35.659	0.259	0.259	0.000	0.000	0.000	0.000
361	A	401	SER	0	-0.082	-0.063	32.833	0.358	0.358	0.000	0.000	0.000	0.000
362	A	402	LEU	0	-0.024	-0.019	31.850	0.336	0.336	0.000	0.000	0.000	0.000
363	A	403	GLY	0	-0.003	-0.008	31.689	0.092	0.092	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.001	0.023	27.105	-0.082	-0.082	0.000	0.000	0.000	0.000
365	A	405	PRO	0	-0.050	-0.033	32.073	-0.263	-0.263	0.000	0.000	0.000	0.000
366	A	406	HIS	0	0.023	0.039	34.645	0.199	0.199	0.000	0.000	0.000	0.000
367	A	407	ILE	0	-0.025	-0.001	34.410	-0.282	-0.282	0.000	0.000	0.000	0.000
368	A	408	PHE	0	0.010	0.002	38.320	0.002	0.002	0.000	0.000	0.000	0.000
369	A	409	SER	0	-0.011	-0.017	40.677	0.041	0.041	0.000	0.000	0.000	0.000
370	A	410	GLN	0	-0.022	-0.020	43.214	-0.057	-0.057	0.000	0.000	0.000	0.000
371	A	411	ILE	0	-0.007	0.003	45.821	0.039	0.039	0.000	0.000	0.000	0.000
372	A	412	PHE	0	-0.004	-0.008	45.820	-0.198	-0.198	0.000	0.000	0.000	0.000
373	A	413	ASP	-1	-0.830	-0.924	49.068	6.266	6.266	0.000	0.000	0.000	0.000
374	A	414	LYS	1	0.865	0.937	48.416	-5.945	-5.945	0.000	0.000	0.000	0.000
375	A	415	ALA	0	-0.063	-0.032	47.733	0.132	0.132	0.000	0.000	0.000	0.000
376	A	416	GLU	-1	-0.970	-0.981	45.009	7.237	7.237	0.000	0.000	0.000	0.000
377	A	417	ASP	-1	-0.932	-0.966	39.712	8.168	8.168	0.000	0.000	0.000	0.000
378	A	418	GLY	0	-0.023	-0.010	42.751	-0.185	-0.185	0.000	0.000	0.000	0.000
379	A	419	VAL	0	-0.035	-0.012	42.697	0.148	0.148	0.000	0.000	0.000	0.000
380	A	420	LEU	0	0.034	0.010	38.201	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	421	ILE	0	0.000	-0.004	42.618	-0.123	-0.123	0.000	0.000	0.000	0.000
382	A	422	ALA	0	-0.028	0.002	42.837	-0.137	-0.137	0.000	0.000	0.000	0.000
383	A	423	PRO	0	0.048	0.047	38.958	0.110	0.110	0.000	0.000	0.000	0.000
384	A	424	ALA	0	0.029	0.014	40.981	0.095	0.095	0.000	0.000	0.000	0.000
385	A	425	PRO	0	-0.019	0.001	38.901	0.033	0.033	0.000	0.000	0.000	0.000
386	A	426	TYR	0	0.029	-0.018	35.393	0.073	0.073	0.000	0.000	0.000	0.000
387	A	427	LYS	1	0.796	0.924	40.149	-6.750	-6.750	0.000	0.000	0.000	0.000
388	A	428	LYS	1	0.914	0.960	39.917	-7.948	-7.948	0.000	0.000	0.000	0.000
389	A	429	ALA	0	-0.053	-0.024	44.599	-0.175	-0.175	0.000	0.000	0.000	0.000
390	A	430	GLY	0	0.005	0.005	47.179	0.121	0.121	0.000	0.000	0.000	0.000
391	A	431	PHE	0	0.012	0.002	49.624	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	432	LYS	1	0.913	0.949	50.634	-6.403	-6.403	0.000	0.000	0.000	0.000
393	A	433	MET	0	0.024	0.019	53.659	0.078	0.078	0.000	0.000	0.000	0.000
394	A	434	PRO	0	-0.004	0.006	53.545	-0.021	-0.021	0.000	0.000	0.000	0.000
395	A	435	PRO	0	0.013	0.011	55.402	-0.109	-0.109	0.000	0.000	0.000	0.000
396	A	436	TRP	0	-0.070	-0.048	52.679	-0.088	-0.088	0.000	0.000	0.000	0.000
397	A	437	MET	0	-0.094	-0.011	57.307	-0.069	-0.069	0.000	0.000	0.000	0.000

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