FMO DATABASE

FMODB ID: J3ZG9

Calculation Name: 5DL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DL6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6870580.558666
FMO2-HF: Nuclear repulsion	6712942.143736
FMO2-HF: Total energy	-157638.414929
FMO2-MP2: Total energy	-158103.244685

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:0:GLU)

Summations of interaction energy for fragment #1(A:0:GLU)

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.
-36.902	-25.105	4.744	-7.289	-9.253	0.081

Interaction energy analysis for fragmet #1(A:0:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.873 / q_NPA : -0.954

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	2	SER	0	-0.027	-0.028	3.837	-1.052	1.456	0.008	-1.243	-1.273	0.005
4	A	3	PHE	0	-0.062	-0.019	2.449	-28.086	-22.793	3.957	-4.109	-5.141	0.058
5	A	4	ILE	0	0.084	0.043	2.759	-21.816	-18.365	0.778	-1.795	-2.434	0.018
6	A	5	ASP	-1	-0.839	-0.914	4.391	28.580	28.660	0.002	-0.068	-0.014	0.000
7	A	6	ASN	0	-0.090	-0.053	7.178	-4.149	-4.149	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.063	-0.026	7.192	-4.946	-4.946	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.049	-0.031	9.015	-2.392	-2.392	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.014	-0.017	11.796	0.651	0.651	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.779	-0.879	14.429	17.386	17.386	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.020	-0.004	18.201	0.255	0.255	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.039	-0.029	20.996	-0.354	-0.354	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.025	-0.014	24.307	0.054	0.054	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.776	0.852	27.354	-10.675	-10.675	0.000	0.000	0.000	0.000
16	A	15	ASN	0	0.005	0.016	30.610	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.044	-0.038	34.263	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.020	0.000	36.476	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.036	-0.025	39.158	0.063	0.063	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.732	-0.837	41.522	6.756	6.756	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.826	0.914	43.954	-7.149	-7.149	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.813	-0.899	47.367	6.044	6.044	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.017	-0.026	47.883	0.049	0.049	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.021	-0.010	53.926	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.911	-0.954	57.698	5.290	5.290	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.058	-0.033	56.327	0.011	0.011	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.015	0.000	58.656	0.026	0.026	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.031	-0.026	55.492	0.044	0.044	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.022	-0.014	51.538	0.157	0.157	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.044	0.033	50.943	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.002	0.007	49.713	0.077	0.077	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.041	-0.013	44.992	0.042	0.042	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.841	0.888	44.518	-6.697	-6.697	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.778	-0.833	38.562	8.404	8.404	0.000	0.000	0.000	0.000
35	A	34	TRP	0	-0.012	-0.011	38.645	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.024	-0.014	34.878	0.119	0.119	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.033	0.030	29.910	-0.269	-0.269	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.000	-0.007	29.601	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.059	-0.024	24.698	0.058	0.058	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.008	-0.006	21.937	0.102	0.102	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.001	0.006	16.568	0.145	0.145	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.939	0.967	17.070	-14.931	-14.931	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.013	0.002	11.933	0.151	0.151	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.011	0.009	11.845	0.134	0.134	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.002	-0.008	6.337	-1.610	-1.610	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.001	0.005	6.962	-4.841	-4.841	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.113	-0.079	7.613	0.173	0.173	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.054	0.023	4.198	0.524	0.806	0.000	-0.062	-0.220	0.000
49	A	48	GLU	-1	-0.789	-0.869	4.416	52.020	52.203	-0.001	-0.012	-0.171	0.000
50	A	49	GLY	0	0.003	-0.004	7.411	0.033	0.033	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.047	-0.027	10.719	-0.488	-0.488	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.016	-0.012	12.544	-1.635	-1.635	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.023	0.039	9.415	2.143	2.143	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.001	-0.025	8.501	-3.530	-3.530	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.045	0.001	7.690	5.676	5.676	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.024	-0.018	8.807	-3.487	-3.487	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.756	-0.854	10.203	25.158	25.158	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.006	-0.009	12.195	-0.807	-0.807	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.014	0.001	14.801	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.005	0.007	18.390	-0.435	-0.435	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.018	-0.017	20.141	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.055	0.017	23.769	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.002	0.005	26.926	0.032	0.032	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.030	-0.028	28.521	0.033	0.033	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.832	0.912	33.588	-7.905	-7.905	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.105	-0.045	35.520	0.084	0.084	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.908	-0.965	39.162	6.976	6.976	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.013	-0.022	41.447	0.137	0.137	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.844	-0.894	43.416	6.684	6.684	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.000	-0.021	45.371	0.105	0.105	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.957	-0.976	46.410	6.473	6.473	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.027	-0.006	46.362	0.011	0.011	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.049	0.028	43.384	0.161	0.161	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.036	-0.049	42.138	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.067	-0.039	39.948	0.034	0.034	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.018	-0.008	37.142	0.069	0.069	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.017	-0.047	34.771	0.559	0.559	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.029	0.029	34.643	0.269	0.269	0.000	0.000	0.000	0.000
79	A	78	PRO	0	-0.009	0.024	33.501	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.904	0.954	36.510	-7.512	-7.512	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.782	-0.853	39.797	7.600	7.600	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.026	-0.020	40.583	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.840	0.922	43.108	-7.142	-7.142	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.031	-0.054	44.473	-0.178	-0.178	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.022	-0.017	44.256	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.806	-0.886	41.861	7.672	7.672	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.000	-0.003	40.166	0.208	0.208	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.027	0.019	35.951	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.838	-0.924	36.895	8.253	8.253	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.071	-0.038	31.640	0.234	0.234	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.033	-0.028	30.558	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.032	0.000	26.668	0.154	0.154	0.000	0.000	0.000	0.000
93	A	92	GLH	0	-0.052	-0.008	24.544	0.069	0.069	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.000	-0.015	18.430	0.442	0.442	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.007	0.021	19.883	-0.407	-0.407	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.013	-0.018	14.086	0.907	0.907	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.045	-0.034	15.119	-1.123	-1.123	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.024	0.023	13.078	1.898	1.898	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.795	0.901	10.059	-31.319	-31.319	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.027	0.009	12.305	2.163	2.163	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.841	0.929	13.233	-23.640	-23.640	0.000	0.000	0.000	0.000
102	A	101	MET	0	-0.007	0.003	14.131	0.971	0.971	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.051	-0.045	16.713	-0.764	-0.764	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.073	-0.044	17.602	0.783	0.783	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.012	-0.018	19.282	-0.958	-0.958	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.762	-0.852	15.730	21.963	21.963	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.001	0.003	17.446	-1.196	-1.196	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.773	0.868	15.468	-18.413	-18.413	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.017	0.006	17.624	-1.201	-1.201	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.012	0.013	17.712	1.192	1.192	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.020	0.001	19.575	-0.721	-0.721	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.050	-0.012	20.134	0.774	0.774	0.000	0.000	0.000	0.000
113	A	112	MET	0	0.017	0.006	22.650	-0.544	-0.544	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.003	0.021	24.638	0.094	0.094	0.000	0.000	0.000	0.000
115	A	114	MET	0	0.032	0.002	27.224	-0.314	-0.314	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.021	-0.003	29.219	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.014	-0.009	31.982	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.001	0.012	34.537	-0.314	-0.314	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.003	0.012	30.741	-0.122	-0.122	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.006	-0.014	31.035	0.286	0.286	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.017	0.007	27.684	-0.229	-0.229	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.034	-0.027	29.585	0.174	0.174	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.034	0.007	29.153	0.214	0.214	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.042	-0.013	30.619	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.894	0.950	32.856	-8.954	-8.954	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.027	0.028	31.046	0.298	0.298	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.014	0.002	27.212	0.447	0.447	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.031	-0.021	25.124	-0.295	-0.295	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.015	0.003	28.304	0.094	0.094	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.020	-0.017	24.072	0.502	0.502	0.000	0.000	0.000	0.000
131	A	130	TYR	0	0.025	-0.007	25.711	-0.482	-0.482	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.857	0.915	23.780	-11.726	-11.726	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.002	0.000	23.490	-0.707	-0.707	0.000	0.000	0.000	0.000
134	A	133	ILE	0	0.006	0.003	22.260	0.823	0.823	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.002	-0.003	22.066	-0.557	-0.557	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.001	0.002	21.597	0.814	0.814	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.037	-0.014	21.085	-0.583	-0.583	0.000	0.000	0.000	0.000
138	A	137	SER	0	0.001	-0.030	22.231	0.381	0.381	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.886	0.938	22.612	-13.628	-13.628	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.745	-0.809	22.065	14.612	14.612	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.057	-0.018	25.299	-0.360	-0.360	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.985	0.980	28.926	-10.877	-10.877	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.872	-0.935	30.628	9.442	9.442	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.026	-0.011	31.014	-0.332	-0.332	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.891	-0.931	26.919	12.627	12.627	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.016	-0.007	27.393	-0.457	-0.457	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.021	0.008	26.343	0.595	0.595	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.008	0.003	26.534	-0.581	-0.581	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.007	-0.006	26.192	0.705	0.705	0.000	0.000	0.000	0.000
150	A	149	TYR	0	0.024	0.023	27.030	-0.571	-0.571	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.024	-0.011	25.985	0.577	0.577	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.732	-0.853	27.993	11.069	11.069	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.792	0.896	28.787	-10.708	-10.708	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.001	-0.001	28.771	0.423	0.423	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.015	-0.004	26.356	-0.532	-0.532	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.056	0.021	28.964	0.453	0.453	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.815	0.891	30.314	-8.901	-8.901	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.837	-0.915	31.447	9.158	9.158	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.055	-0.034	31.770	-0.348	-0.348	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.022	0.003	28.418	0.315	0.315	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.029	-0.012	28.344	0.303	0.303	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.019	-0.020	23.852	0.099	0.099	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.816	-0.878	29.280	8.826	8.826	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.806	0.887	32.332	-8.271	-8.271	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.003	0.009	31.365	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.908	0.938	35.301	-8.905	-8.905	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.002	0.023	38.784	0.172	0.172	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.002	-0.003	41.237	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.053	0.014	43.037	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.029	-0.005	45.195	-0.181	-0.181	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.021	-0.016	47.830	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.017	0.015	50.790	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.723	0.823	46.894	-6.845	-6.845	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.026	0.016	46.231	0.005	0.005	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.869	0.948	48.417	-6.720	-6.720	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.014	0.010	45.081	0.130	0.130	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.016	-0.020	43.805	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.839	-0.927	39.102	8.432	8.432	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.047	-0.047	36.416	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.823	-0.910	35.598	8.890	8.890	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.042	-0.028	33.199	0.418	0.418	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.022	0.012	31.694	-0.332	-0.332	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.006	0.002	31.638	0.483	0.483	0.000	0.000	0.000	0.000
184	A	183	TYR	0	-0.009	-0.015	27.832	-0.272	-0.272	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.005	-0.008	30.970	0.446	0.446	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.039	0.014	31.419	-0.428	-0.428	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.017	0.009	31.024	0.491	0.491	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.109	-0.058	30.735	-0.536	-0.536	0.000	0.000	0.000	0.000
189	A	188	TYR	0	0.055	0.033	32.930	0.135	0.135	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.018	-0.026	34.129	-0.289	-0.289	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.003	0.010	36.156	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.039	0.006	39.812	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.055	0.025	38.542	0.039	0.039	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.006	0.021	39.620	0.076	0.076	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.052	-0.027	41.350	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.895	0.953	34.485	-9.155	-9.155	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.011	0.002	38.073	-0.188	-0.188	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.001	-0.010	35.350	0.426	0.426	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.010	0.010	36.313	-0.308	-0.308	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.008	-0.009	31.288	0.392	0.392	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.004	0.012	35.810	-0.348	-0.348	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.002	-0.001	34.946	0.497	0.497	0.000	0.000	0.000	0.000
203	A	202	ASH	0	-0.075	-0.070	36.197	-0.320	-0.320	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.024	0.010	36.315	0.376	0.376	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.837	-0.919	37.571	8.058	8.058	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.787	-0.869	39.373	7.441	7.441	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.087	-0.034	40.364	-0.188	-0.188	0.000	0.000	0.000	0.000
208	A	207	TYR	0	-0.009	-0.019	39.331	-0.121	-0.121	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.021	0.005	40.769	0.272	0.272	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.024	-0.034	40.130	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.005	0.017	40.048	0.199	0.199	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.054	-0.009	38.785	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.033	0.006	40.007	0.159	0.159	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.031	0.003	40.980	-0.145	-0.145	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.049	-0.011	40.879	0.169	0.169	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.021	-0.016	37.727	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	216	HIS	0	-0.006	0.002	41.316	0.061	0.061	0.000	0.000	0.000	0.000
218	A	217	GLN	0	0.024	0.001	39.979	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	218	TYR	0	0.009	0.008	43.326	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.840	0.917	42.152	-7.391	-7.391	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.014	0.002	46.737	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.030	0.019	48.761	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.877	-0.942	44.913	7.186	7.186	0.000	0.000	0.000	0.000
224	A	223	THR	0	0.029	0.006	44.669	0.160	0.160	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.015	0.009	46.684	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.002	-0.010	42.666	0.120	0.120	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.008	0.001	45.924	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.009	0.005	42.118	0.064	0.064	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.025	0.015	44.704	-0.189	-0.189	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.014	0.013	39.759	0.257	0.257	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.010	0.009	44.054	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.811	0.890	38.185	-8.159	-8.159	0.000	0.000	0.000	0.000
233	A	232	TYR	0	-0.053	-0.043	44.156	-0.157	-0.157	0.000	0.000	0.000	0.000
234	A	233	TYR	0	-0.023	-0.018	39.056	0.196	0.196	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.904	0.950	44.401	-6.783	-6.783	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.031	0.017	44.514	0.241	0.241	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.754	0.852	45.154	-6.755	-6.755	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.760	-0.887	45.242	6.857	6.857	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.813	-0.862	42.121	7.781	7.781	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.014	-0.014	44.949	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.148	-0.103	45.214	-0.312	-0.312	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.020	0.030	46.766	-0.107	-0.107	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.891	0.950	41.218	-7.946	-7.946	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.006	0.004	45.267	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	244	GLY	0	-0.046	-0.019	47.306	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.007	-0.003	49.420	0.092	0.092	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.028	-0.008	45.921	0.055	0.055	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.778	-0.890	49.246	6.183	6.183	0.000	0.000	0.000	0.000
249	A	248	ASN	0	-0.065	-0.024	47.514	0.055	0.055	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.751	-0.850	48.197	6.659	6.659	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.026	-0.001	44.972	-0.129	-0.129	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.006	0.000	47.104	0.158	0.158	0.000	0.000	0.000	0.000
253	A	252	HIS	0	0.007	-0.005	42.120	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.020	0.001	46.305	0.085	0.085	0.000	0.000	0.000	0.000
255	A	254	HIS	0	0.010	-0.007	43.114	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.024	-0.014	45.821	0.066	0.066	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.771	-0.885	42.210	7.901	7.901	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.007	0.013	46.079	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.878	0.925	40.901	-7.843	-7.843	0.000	0.000	0.000	0.000
260	A	259	HIS	0	-0.014	-0.018	46.409	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.010	-0.012	47.084	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.029	-0.017	44.516	0.218	0.218	0.000	0.000	0.000	0.000
263	A	262	HIS	0	0.039	0.046	45.257	0.123	0.123	0.000	0.000	0.000	0.000
264	A	263	LYS	1	0.753	0.864	40.280	-7.864	-7.864	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.039	0.010	46.428	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.029	-0.016	43.485	0.060	0.060	0.000	0.000	0.000	0.000
267	A	266	PHE	0	0.009	0.011	47.759	-0.120	-0.120	0.000	0.000	0.000	0.000
268	A	267	GLY	0	0.015	0.007	47.639	0.159	0.159	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.062	-0.041	48.691	-0.162	-0.162	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.031	0.017	44.004	0.151	0.151	0.000	0.000	0.000	0.000
271	A	270	GLN	0	-0.001	-0.019	49.624	-0.233	-0.233	0.000	0.000	0.000	0.000
272	A	271	HIS	0	0.041	0.028	47.509	0.059	0.059	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.059	-0.040	51.920	-0.279	-0.279	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.078	0.051	52.552	0.135	0.135	0.000	0.000	0.000	0.000
275	A	274	ASP	-1	-0.876	-0.946	54.404	5.582	5.582	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.048	-0.018	49.608	-0.035	-0.035	0.000	0.000	0.000	0.000
277	A	276	ALA	0	-0.004	0.007	48.490	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.035	0.014	40.926	0.034	0.034	0.000	0.000	0.000	0.000
279	A	278	PRO	0	0.000	0.012	42.899	0.010	0.010	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.083	-0.066	39.367	0.180	0.180	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.021	0.007	34.564	-0.146	-0.146	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.011	-0.017	37.920	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.021	0.007	35.305	0.228	0.228	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.019	-0.018	34.533	0.308	0.308	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.757	-0.823	35.643	8.703	8.703	0.000	0.000	0.000	0.000
286	A	285	THR	0	0.012	0.001	37.332	0.087	0.087	0.000	0.000	0.000	0.000
287	A	286	GLY	0	0.032	0.027	35.848	0.090	0.090	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.031	-0.005	36.613	0.010	0.010	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.033	-0.034	39.125	-0.083	-0.083	0.000	0.000	0.000	0.000
290	A	289	ILE	0	-0.002	0.002	34.006	0.097	0.097	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.790	-0.895	35.940	8.603	8.603	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.053	-0.030	38.632	-0.090	-0.090	0.000	0.000	0.000	0.000
293	A	292	TRP	0	-0.014	-0.007	40.877	-0.220	-0.220	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.032	0.002	42.625	0.061	0.061	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.041	0.024	45.291	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.781	-0.851	44.144	7.212	7.212	0.000	0.000	0.000	0.000
297	A	296	PHE	0	0.002	-0.005	46.230	0.055	0.055	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.034	-0.013	43.488	0.011	0.011	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.025	-0.030	48.202	0.032	0.032	0.000	0.000	0.000	0.000
300	A	299	PRO	0	0.033	0.013	51.497	0.010	0.010	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.802	0.883	53.526	-5.811	-5.811	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.759	-0.858	51.858	6.245	6.245	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.777	0.900	53.915	-5.858	-5.858	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.045	0.024	51.063	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	304	TYR	0	-0.054	-0.014	51.988	0.086	0.086	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.017	-0.018	48.123	0.018	0.018	0.000	0.000	0.000	0.000
307	A	306	PHE	0	0.018	0.001	50.275	0.009	0.009	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.840	0.896	41.144	-7.684	-7.684	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.022	-0.011	48.059	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.789	-0.887	41.560	8.046	8.046	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.009	-0.002	44.845	-0.141	-0.141	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.784	-0.880	40.773	8.126	8.126	0.000	0.000	0.000	0.000
313	A	312	PHE	0	0.059	0.013	42.295	-0.224	-0.224	0.000	0.000	0.000	0.000
314	A	313	LYS	1	0.782	0.879	39.439	-7.908	-7.908	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.836	-0.915	42.250	7.342	7.342	0.000	0.000	0.000	0.000
316	A	315	TYR	0	-0.081	-0.024	45.372	-0.173	-0.173	0.000	0.000	0.000	0.000
317	A	316	VAL	0	0.004	-0.009	40.863	0.026	0.026	0.000	0.000	0.000	0.000
318	A	317	PRO	0	0.014	0.002	38.228	0.112	0.112	0.000	0.000	0.000	0.000
319	A	318	GLY	0	0.016	0.009	36.600	0.104	0.104	0.000	0.000	0.000	0.000
320	A	319	LEU	0	-0.040	0.006	37.290	0.110	0.110	0.000	0.000	0.000	0.000
321	A	320	CYS	0	-0.015	-0.018	39.551	-0.057	-0.057	0.000	0.000	0.000	0.000
322	A	321	PHE	0	0.006	0.011	41.366	0.013	0.013	0.000	0.000	0.000	0.000
323	A	322	MET	0	-0.072	-0.022	42.087	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	323	THR	0	-0.010	-0.009	44.879	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	324	ARG	1	0.813	0.881	42.967	-7.231	-7.231	0.000	0.000	0.000	0.000
326	A	325	TYR	0	0.052	0.048	48.766	-0.068	-0.068	0.000	0.000	0.000	0.000
327	A	326	THR	0	-0.051	-0.028	48.831	0.147	0.147	0.000	0.000	0.000	0.000
328	A	327	THR	0	0.017	0.016	51.537	-0.103	-0.103	0.000	0.000	0.000	0.000
329	A	328	GLY	0	0.022	0.019	53.816	0.069	0.069	0.000	0.000	0.000	0.000
330	A	329	HIS	0	-0.027	-0.031	54.668	-0.054	-0.054	0.000	0.000	0.000	0.000
331	A	330	ASN	0	0.037	0.005	56.986	0.059	0.059	0.000	0.000	0.000	0.000
332	A	331	ILE	0	-0.005	0.039	54.488	0.018	0.018	0.000	0.000	0.000	0.000
333	A	332	TYR	0	-0.012	-0.017	56.584	-0.177	-0.177	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.058	0.025	55.911	0.110	0.110	0.000	0.000	0.000	0.000
335	A	334	PRO	0	0.017	0.004	57.767	-0.047	-0.047	0.000	0.000	0.000	0.000
336	A	335	ASN	0	-0.030	-0.015	55.138	-0.107	-0.107	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.016	-0.003	54.379	0.011	0.011	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.045	0.028	58.781	0.025	0.025	0.000	0.000	0.000	0.000
339	A	338	GLY	0	-0.005	0.009	61.244	-0.112	-0.112	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.027	-0.020	60.967	0.093	0.093	0.000	0.000	0.000	0.000
341	A	340	ASN	0	-0.049	-0.035	61.229	-0.051	-0.051	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.015	0.031	58.391	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.933	0.950	57.506	-5.209	-5.209	0.000	0.000	0.000	0.000
344	A	343	GLU	-1	-0.796	-0.875	51.311	6.349	6.349	0.000	0.000	0.000	0.000
345	A	344	ARG	1	0.761	0.859	54.229	-5.681	-5.681	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.723	-0.828	46.955	7.063	7.063	0.000	0.000	0.000	0.000
347	A	346	THR	0	-0.039	-0.019	51.104	-0.115	-0.115	0.000	0.000	0.000	0.000
348	A	347	ASH	0	-0.070	-0.059	45.897	0.015	0.015	0.000	0.000	0.000	0.000
349	A	348	PHE	0	0.033	0.019	46.953	-0.086	-0.086	0.000	0.000	0.000	0.000
350	A	349	ASP	-1	-0.750	-0.847	40.652	8.246	8.246	0.000	0.000	0.000	0.000
351	A	350	LEU	0	0.015	0.014	42.600	-0.086	-0.086	0.000	0.000	0.000	0.000
352	A	351	GLY	0	0.008	0.006	38.541	0.113	0.113	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.024	-0.006	38.023	-0.078	-0.078	0.000	0.000	0.000	0.000
354	A	353	THR	0	0.002	-0.002	32.439	0.308	0.308	0.000	0.000	0.000	0.000
355	A	354	VAL	0	0.045	0.035	31.895	-0.169	-0.169	0.000	0.000	0.000	0.000
356	A	355	GLN	0	-0.053	-0.024	29.892	0.615	0.615	0.000	0.000	0.000	0.000
357	A	356	SER	0	0.008	-0.014	29.942	-0.268	-0.268	0.000	0.000	0.000	0.000
358	A	357	GLY	0	0.037	0.016	31.109	0.012	0.012	0.000	0.000	0.000	0.000
359	A	358	TRP	0	0.046	0.010	29.094	0.436	0.436	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.016	0.006	28.635	0.352	0.352	0.000	0.000	0.000	0.000
361	A	360	LYS	1	0.901	0.947	25.708	-12.305	-12.305	0.000	0.000	0.000	0.000
362	A	361	ASN	0	-0.026	-0.022	23.484	0.249	0.249	0.000	0.000	0.000	0.000
363	A	362	LEU	0	-0.007	0.021	27.854	0.049	0.049	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.002	-0.007	31.001	-0.121	-0.121	0.000	0.000	0.000	0.000
365	A	364	LEU	0	-0.008	0.001	33.189	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	365	ARG	1	0.801	0.852	35.426	-8.795	-8.795	0.000	0.000	0.000	0.000
367	A	366	ALA	0	0.028	0.025	38.560	0.019	0.019	0.000	0.000	0.000	0.000
368	A	367	ARG	1	0.863	0.944	35.905	-8.627	-8.627	0.000	0.000	0.000	0.000
369	A	368	TYR	0	0.003	-0.010	43.005	0.013	0.013	0.000	0.000	0.000	0.000
370	A	369	ALA	0	-0.008	-0.011	46.366	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	370	ILE	0	-0.008	0.014	48.099	-0.031	-0.031	0.000	0.000	0.000	0.000
372	A	371	TYR	0	-0.038	-0.037	49.715	-0.037	-0.037	0.000	0.000	0.000	0.000
373	A	372	ASP	-1	-0.753	-0.867	51.802	5.567	5.567	0.000	0.000	0.000	0.000
374	A	373	ASN	0	-0.011	-0.020	53.515	-0.054	-0.054	0.000	0.000	0.000	0.000
375	A	374	ASN	0	-0.003	0.001	56.790	-0.049	-0.049	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.030	0.004	53.063	-0.089	-0.089	0.000	0.000	0.000	0.000
377	A	376	LEU	0	0.027	0.009	58.563	-0.034	-0.034	0.000	0.000	0.000	0.000
378	A	377	SER	0	0.045	0.021	57.293	0.106	0.106	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.010	-0.014	56.214	0.085	0.085	0.000	0.000	0.000	0.000
380	A	379	ALA	0	0.003	0.016	53.662	0.089	0.089	0.000	0.000	0.000	0.000
381	A	380	ASN	0	0.000	-0.007	48.465	0.025	0.025	0.000	0.000	0.000	0.000
382	A	381	ILE	0	-0.006	0.007	47.691	0.075	0.075	0.000	0.000	0.000	0.000
383	A	382	LYS	1	0.835	0.927	50.095	-6.251	-6.251	0.000	0.000	0.000	0.000
384	A	383	PRO	0	-0.026	-0.015	51.547	0.119	0.119	0.000	0.000	0.000	0.000
385	A	384	VAL	0	0.013	0.017	48.583	0.003	0.003	0.000	0.000	0.000	0.000
386	A	385	ASN	0	-0.008	0.010	50.457	-0.059	-0.059	0.000	0.000	0.000	0.000
387	A	386	GLU	-1	-0.788	-0.875	42.830	7.664	7.664	0.000	0.000	0.000	0.000
388	A	387	THR	0	0.007	-0.004	44.099	-0.063	-0.063	0.000	0.000	0.000	0.000
389	A	388	ARG	1	0.739	0.855	38.052	-8.005	-8.005	0.000	0.000	0.000	0.000
390	A	389	ILE	0	0.020	0.008	40.002	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.059	-0.024	33.637	-0.133	-0.133	0.000	0.000	0.000	0.000
392	A	391	ILE	0	0.018	0.013	33.870	-0.086	-0.086	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.764	-0.845	29.716	10.473	10.473	0.000	0.000	0.000	0.000
394	A	393	TYR	0	0.029	0.006	25.959	-0.107	-0.107	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.027	-0.010	22.193	0.307	0.307	0.000	0.000	0.000	0.000
396	A	395	TRP	0	0.051	0.048	21.573	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	396	LYS	1	0.810	0.881	16.505	-18.350	-18.350	0.000	0.000	0.000	0.000
398	A	397	PHE	0	0.018	0.011	16.167	-0.220	-0.220	0.000	0.000	0.000	0.000
399	A	398	LYS	1	0.801	0.911	8.583	-32.722	-32.722	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLU)