FMO DATABASE

FMODB ID: 1VVRZ

Calculation Name: 1KP0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glu/gln ambiguous | asp/asn ambiguous

Ligand 3-letter code: GLX | ASX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB5

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6947473.978712
FMO2-HF: Nuclear repulsion	6790370.735384
FMO2-HF: Total energy	-157103.243328
FMO2-MP2: Total energy	-157562.525381

3D Structure Molmil

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:1:ALA)

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

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.
201.394	205.882	0.093	-2.035	-2.545	-0.009

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.917

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	3	MET	0	0.029	0.023	2.844	7.354	11.361	0.095	-1.879	-2.223	-0.008
4	A	4	ILE	0	0.078	0.024	3.888	-6.801	-6.516	0.000	-0.142	-0.142	-0.001
5	A	5	PRO	0	-0.024	0.008	4.723	3.242	3.322	-0.001	-0.005	-0.074	0.000
102	A	102	LYS	1	0.974	0.989	4.225	41.114	41.230	-0.001	-0.009	-0.106	0.000
6	A	6	THR	0	-0.013	-0.021	7.599	3.404	3.404	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.004	0.025	10.694	0.716	0.716	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.972	0.965	13.221	16.056	16.056	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.013	0.004	13.421	0.168	0.168	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.053	-0.037	17.971	0.588	0.588	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.030	0.025	20.886	0.813	0.813	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.092	0.039	22.786	0.154	0.154	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.019	0.004	26.677	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.785	0.889	27.056	11.107	11.107	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.851	0.939	28.416	11.103	11.103	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.029	0.017	32.487	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.031	-0.014	35.025	-0.233	-0.233	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.001	0.000	36.723	0.157	0.157	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.010	0.007	37.189	0.158	0.158	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.012	-0.022	38.680	-0.242	-0.242	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	-0.021	37.313	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.032	0.042	38.658	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.687	-0.762	39.994	-7.765	-7.765	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.042	-0.020	35.262	-0.217	-0.217	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.059	-0.063	36.525	-0.260	-0.260	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.826	0.891	37.544	7.713	7.713	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.784	0.891	36.231	8.440	8.440	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.026	-0.004	32.677	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.023	-0.019	34.598	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.963	0.996	37.485	7.568	7.568	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.006	0.022	32.448	0.075	0.075	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.875	0.936	30.988	9.701	9.701	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.024	0.010	36.001	0.075	0.075	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.000	0.001	33.681	0.040	0.040	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.034	-0.022	31.815	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.004	36.138	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.927	0.969	38.603	7.437	7.437	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.007	37.453	0.218	0.218	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.031	-0.018	37.004	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.022	0.016	31.618	-0.226	-0.226	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.782	-0.868	29.359	-10.013	-10.013	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.055	-0.048	26.992	-0.172	-0.172	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.008	0.011	29.006	0.092	0.092	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.067	-0.032	22.672	-0.518	-0.518	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.022	0.005	26.330	0.230	0.230	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.064	-0.072	23.832	-0.634	-0.634	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.022	-0.024	26.188	-0.245	-0.245	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.021	-0.004	27.487	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.107	0.057	29.743	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.024	0.005	31.209	0.398	0.398	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.056	-0.006	24.974	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.003	0.012	29.191	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.030	-0.006	31.803	0.169	0.169	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.005	31.375	0.187	0.187	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.103	-0.058	28.846	-0.188	-0.188	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.117	0.061	30.796	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.035	-0.019	22.342	-0.212	-0.212	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.055	0.032	29.167	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.074	-0.039	23.775	-0.240	-0.240	0.000	0.000	0.000	0.000
60	A	60	CYS	0	0.059	0.022	23.869	0.420	0.420	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.041	0.027	22.886	-0.580	-0.580	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.037	-0.001	21.376	-0.851	-0.851	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.024	0.019	20.550	-0.727	-0.727	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.767	0.868	15.248	17.819	17.819	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.900	0.958	18.248	16.532	16.532	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.006	-0.010	19.037	-0.937	-0.937	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.068	0.005	21.537	0.227	0.227	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.039	0.009	23.444	-0.193	-0.193	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.016	0.006	21.926	0.144	0.144	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.024	-0.017	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.072	0.062	26.473	0.226	0.226	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.059	0.010	29.311	0.127	0.127	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.030	0.009	28.921	0.118	0.118	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.909	0.951	24.762	11.718	11.718	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.059	0.027	27.635	0.250	0.250	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.052	-0.015	21.414	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.047	0.005	22.918	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.030	17.378	-0.745	-0.745	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.026	0.015	18.538	0.425	0.425	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.844	0.937	12.461	20.461	20.461	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.002	-0.023	13.746	0.633	0.633	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.003	-0.011	14.794	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.723	-0.847	17.178	-14.816	-14.816	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.007	-0.007	18.092	0.721	0.721	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.005	-0.013	19.064	-0.321	-0.321	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.084	-0.016	21.602	0.419	0.419	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.095	0.030	20.905	0.489	0.489	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.042	-0.005	22.407	0.345	0.345	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.888	0.931	23.868	12.922	12.922	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.782	0.877	26.905	10.729	10.729	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.010	0.007	25.706	0.291	0.291	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.005	0.005	28.393	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.041	0.031	28.570	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.067	-0.045	23.840	-0.191	-0.191	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.074	0.063	20.100	0.204	0.204	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.068	-0.030	15.509	-0.463	-0.463	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.029	0.034	13.856	0.452	0.452	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.035	-0.035	12.017	-1.827	-1.827	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.016	-0.019	7.662	1.397	1.397	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.737	-0.842	10.210	-22.159	-22.159	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.010	-0.007	4.873	0.804	0.804	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.975	0.991	8.120	25.430	25.430	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.875	-0.936	9.544	-28.899	-28.899	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.003	-0.015	7.232	0.087	0.087	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.021	0.021	11.017	0.666	0.666	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.022	-0.014	14.423	0.692	0.692	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.031	-0.012	10.088	1.462	1.462	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.004	-0.005	12.994	0.855	0.855	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.040	0.017	15.017	0.796	0.796	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.960	0.991	13.855	20.414	20.414	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.836	0.912	12.601	22.636	22.636	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.009	-0.008	17.019	0.525	0.525	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.025	20.294	0.663	0.663	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.823	0.918	16.695	16.891	16.891	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.056	0.027	22.478	0.356	0.356	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.054	-0.016	25.232	0.429	0.429	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.900	0.929	26.754	9.743	9.743	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.069	0.046	29.310	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.043	-0.020	25.021	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.016	0.021	29.171	0.172	0.172	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.023	-0.028	26.510	-0.478	-0.478	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.670	-0.802	29.511	-10.218	-10.218	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.051	-0.029	30.814	-0.247	-0.247	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.884	-0.933	32.941	-9.221	-9.221	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.001	0.020	26.246	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.062	-0.033	25.963	-0.479	-0.479	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.068	0.038	26.068	0.105	0.105	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.093	0.037	27.263	-0.401	-0.401	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.054	-0.040	24.152	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.027	0.025	20.836	-1.003	-1.003	0.000	0.000	0.000	0.000
132	A	132	ARG	1	1.002	0.992	23.025	10.447	10.447	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.982	0.993	22.872	13.129	13.129	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.055	-0.044	18.248	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.015	0.028	19.651	-0.599	-0.599	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.079	0.033	21.707	-0.313	-0.313	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.972	16.655	16.830	16.830	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.071	-0.037	17.343	-0.860	-0.860	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.021	-0.016	18.330	-0.617	-0.617	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.022	-0.001	20.155	0.566	0.566	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.019	0.018	23.217	0.386	0.386	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.070	-0.019	25.219	0.115	0.115	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.904	-0.941	26.993	-9.237	-9.237	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.063	-0.059	24.006	-0.279	-0.279	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.083	0.050	30.169	0.222	0.222	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.791	-0.914	32.275	-9.388	-9.388	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.027	-0.026	31.294	0.122	0.122	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.048	0.023	34.416	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.021	0.001	35.494	0.130	0.130	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.027	-0.008	37.195	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.032	-0.011	34.421	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.061	0.007	37.772	0.172	0.172	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.082	0.031	39.992	0.156	0.156	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.066	-0.044	40.052	0.125	0.125	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.850	0.930	36.239	8.542	8.542	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.011	0.020	41.409	0.063	0.063	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.074	-0.021	44.983	0.104	0.104	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.810	0.918	43.133	7.208	7.208	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.042	-0.050	43.604	0.184	0.184	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.053	-0.007	46.058	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.757	-0.857	42.611	-7.502	-7.502	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.809	-0.884	41.304	-7.875	-7.875	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.030	0.011	44.477	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.016	-0.011	46.451	0.041	0.041	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	0.005	39.779	0.028	0.028	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.034	0.007	44.287	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.904	0.939	46.006	6.148	6.148	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.072	-0.043	45.574	0.064	0.064	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.055	0.033	45.304	0.036	0.036	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.038	0.029	45.953	0.022	0.022	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.975	0.996	48.162	6.568	6.568	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.063	-0.046	44.969	0.068	0.068	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.041	0.000	47.546	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.770	-0.878	49.067	-5.937	-5.937	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.096	-0.040	50.070	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.022	-0.009	49.369	0.031	0.031	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.030	0.006	50.169	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.008	-0.009	53.437	0.083	0.083	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.047	-0.027	51.066	0.065	0.065	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.010	-0.020	51.047	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.001	-0.002	53.245	0.063	0.063	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.034	-0.020	55.892	0.088	0.088	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.016	-0.002	53.800	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.060	-0.022	55.310	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.069	0.013	57.863	0.080	0.080	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.063	-0.044	59.008	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.024	-0.012	59.398	0.058	0.058	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.019	0.009	53.881	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.028	0.002	51.040	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.708	-0.792	49.942	-6.381	-6.381	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.024	-0.038	46.009	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.859	-0.922	47.481	-6.645	-6.645	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.022	0.035	49.898	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.009	0.014	45.665	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.026	-0.009	44.265	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.006	0.002	46.405	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.030	-0.009	48.167	0.029	0.029	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.009	-0.002	41.494	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.023	-0.023	43.625	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.006	0.020	44.710	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.024	0.005	44.201	0.054	0.054	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.033	0.001	40.134	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.932	0.962	42.464	6.889	6.889	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.053	-0.039	44.846	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.019	0.032	39.843	0.044	0.044	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.021	-0.028	40.714	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.949	0.992	41.666	6.488	6.488	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.058	-0.029	44.403	0.078	0.078	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.004	0.014	40.438	0.031	0.031	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.002	0.001	40.218	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.018	-0.030	31.383	-0.302	-0.302	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.016	-0.001	36.450	0.063	0.063	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.765	-0.856	30.296	-10.688	-10.688	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.003	0.002	34.292	0.118	0.118	0.000	0.000	0.000	0.000
215	A	215	MET	0	0.002	-0.002	29.983	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.820	-0.898	33.250	-9.396	-9.396	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.041	-0.015	35.940	0.200	0.200	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.031	-0.009	39.548	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.013	0.002	41.707	0.131	0.131	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.013	0.011	41.429	-0.119	-0.119	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.032	0.020	46.819	0.113	0.113	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.026	-0.009	48.239	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.018	-0.032	51.788	0.146	0.146	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.070	0.032	54.882	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.038	0.025	53.909	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.034	-0.032	50.785	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.049	-0.024	51.248	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.851	-0.932	52.043	-6.224	-6.224	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.054	0.029	49.427	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.005	-0.012	48.763	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.095	-0.057	43.609	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.064	-0.024	44.296	-0.299	-0.299	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.044	-0.036	42.165	0.015	0.015	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.004	0.026	44.424	0.129	0.129	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.018	-0.028	45.232	-0.117	-0.117	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.021	-0.030	46.634	0.042	0.042	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.819	0.897	49.274	5.886	5.886	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.002	-0.001	52.682	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.020	0.011	55.129	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.004	0.001	57.690	0.080	0.080	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.961	0.965	61.488	4.918	4.918	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.008	0.006	64.392	0.043	0.043	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.814	-0.888	59.143	-5.475	-5.475	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.000	0.008	58.407	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.021	-0.024	56.187	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.006	0.009	52.818	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.001	0.013	51.784	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.010	-0.002	48.197	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.019	-0.004	47.103	-0.128	-0.128	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.047	0.014	42.729	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.016	-0.006	42.156	-0.239	-0.239	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.059	0.004	36.811	0.081	0.081	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.030	0.006	38.808	-0.095	-0.095	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.011	-0.020	34.518	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.041	0.028	34.580	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.080	-0.063	35.419	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.013	0.004	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.084	-0.035	41.204	0.162	0.162	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.038	0.011	44.668	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.003	0.022	47.350	0.107	0.107	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.851	-0.919	48.437	-6.661	-6.661	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.749	0.857	52.180	5.894	5.894	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.030	0.008	55.496	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.051	-0.036	56.239	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.032	0.015	59.673	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.050	0.045	60.015	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.053	-0.055	62.729	0.071	0.071	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.003	0.026	66.423	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.054	0.025	65.713	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.002	0.009	66.290	0.085	0.085	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.853	-0.941	68.971	-4.444	-4.444	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.039	-0.028	68.748	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.036	0.002	64.330	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.004	0.021	65.961	-0.063	-0.063	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.041	-0.035	67.711	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.026	0.022	62.993	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	TRP	0	0.028	0.030	61.318	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.004	-0.001	64.510	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.939	0.992	66.398	4.655	4.655	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.036	0.008	58.489	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.036	-0.026	61.978	-0.075	-0.075	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.040	-0.016	63.475	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.017	0.003	60.785	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.003	-0.009	56.675	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.935	0.953	60.910	4.917	4.917	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.809	0.891	63.804	4.928	4.928	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.077	0.011	59.908	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.023	-0.008	58.239	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.065	-0.028	60.749	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.047	-0.019	60.907	0.033	0.033	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.018	0.004	55.267	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.946	0.975	58.109	5.139	5.139	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	0.026	56.964	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.004	-0.004	57.169	0.111	0.111	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.020	0.004	58.710	0.051	0.051	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.812	0.862	56.203	5.302	5.302	0.000	0.000	0.000	0.000
297	A	297	CYS	0	-0.027	-0.024	52.471	0.028	0.028	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.967	0.995	54.901	5.691	5.691	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.821	-0.859	56.872	-5.309	-5.309	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.020	0.008	56.577	0.079	0.079	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.000	0.001	56.350	0.055	0.055	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.059	-0.047	58.485	0.072	0.072	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.842	-0.900	61.599	-4.859	-4.859	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.000	0.004	59.079	0.079	0.079	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.011	-0.007	59.189	0.028	0.028	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.031	-0.028	62.907	0.052	0.052	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.007	0.024	65.247	0.046	0.046	0.000	0.000	0.000	0.000
308	A	308	TYR	0	0.027	-0.006	59.882	0.043	0.043	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.930	0.980	64.143	4.974	4.974	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.021	-0.023	67.807	0.031	0.031	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.033	-0.020	66.392	0.033	0.033	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.824	-0.876	68.166	-4.768	-4.768	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.049	0.017	63.867	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.058	-0.026	61.328	-0.086	-0.086	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.808	0.878	60.914	4.821	4.821	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.021	-0.017	59.629	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.783	0.877	55.139	5.657	5.657	0.000	0.000	0.000	0.000
318	A	318	THR	0	0.030	-0.006	52.500	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.027	-0.012	49.991	-0.154	-0.154	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.018	-0.002	51.080	0.141	0.141	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.028	-0.010	51.985	-0.057	-0.057	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.047	0.037	50.715	0.053	0.053	0.000	0.000	0.000	0.000
323	A	323	HIS	1	0.772	0.887	45.293	6.930	6.930	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.009	-0.024	44.189	0.103	0.103	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.026	0.023	44.170	-0.141	-0.141	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.024	0.001	41.759	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.063	-0.023	34.945	-0.092	-0.092	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.032	0.000	37.361	-0.082	-0.082	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.064	-0.010	35.770	0.031	0.031	0.000	0.000	0.000	0.000
330	A	330	HIS	0	0.071	0.032	35.207	0.078	0.078	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.072	-0.062	30.413	-0.182	-0.182	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.098	-0.072	32.502	-0.416	-0.416	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.025	0.003	34.523	0.220	0.220	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.870	0.915	36.735	7.334	7.334	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.799	-0.883	40.299	-7.926	-7.926	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.022	0.004	41.753	0.193	0.193	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.004	-0.001	43.615	0.120	0.120	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.007	-0.009	45.981	0.182	0.182	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.715	-0.830	45.634	-7.081	-7.081	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.029	-0.003	49.263	0.090	0.090	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.886	0.924	45.788	6.852	6.852	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.732	-0.859	53.435	-5.776	-5.776	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.912	-0.951	51.913	-6.170	-6.170	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.003	0.002	49.411	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.077	-0.049	52.779	0.092	0.092	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.009	-0.014	49.402	0.066	0.066	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.028	0.032	52.442	0.060	0.060	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.019	0.002	52.314	-0.164	-0.164	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.872	-0.966	51.382	-5.849	-5.849	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.009	-0.013	52.515	-0.077	-0.077	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.022	0.011	50.026	-0.102	-0.102	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.059	0.018	48.576	-0.159	-0.159	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.033	-0.018	47.216	0.094	0.094	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.012	-0.008	47.874	-0.171	-0.171	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.024	-0.032	49.637	0.048	0.048	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.068	-0.005	51.404	0.061	0.061	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.765	-0.876	49.367	-6.599	-6.599	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.001	0.021	53.971	-0.050	-0.050	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.022	0.055	53.018	-0.042	-0.042	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.040	-0.015	56.315	0.016	0.016	0.000	0.000	0.000	0.000
361	A	361	MET	0	-0.049	-0.020	55.001	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.020	0.025	58.125	0.007	0.007	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.020	0.005	59.090	-0.065	-0.065	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.858	-0.942	58.015	-5.376	-5.376	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.046	-0.016	60.691	0.038	0.038	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.850	-0.905	63.690	-4.960	-4.960	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.034	-0.030	65.209	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.022	0.008	65.174	0.011	0.011	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.020	0.021	61.090	-0.070	-0.070	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.032	0.018	57.807	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLY	0	-0.004	-0.016	55.819	0.016	0.016	0.000	0.000	0.000	0.000
372	A	372	TYR	0	-0.066	-0.055	56.901	0.024	0.024	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.840	0.860	50.474	6.251	6.251	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.790	-0.864	56.144	-5.513	-5.513	0.000	0.000	0.000	0.000
375	A	375	HIS	0	-0.017	-0.024	48.336	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.780	-0.867	53.530	-5.694	-5.694	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.003	-0.005	48.012	-0.073	-0.073	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.002	-0.010	52.013	0.112	0.112	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.044	-0.019	50.719	-0.137	-0.137	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.009	-0.003	52.099	0.156	0.156	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.864	0.933	53.629	5.605	5.605	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.865	-0.961	56.288	-5.676	-5.676	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.035	-0.018	58.478	0.090	0.090	0.000	0.000	0.000	0.000
384	A	384	PRO	0	-0.012	0.021	59.603	0.048	0.048	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.018	-0.031	56.686	-0.096	-0.096	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.820	-0.876	55.869	-5.720	-5.720	0.000	0.000	0.000	0.000
387	A	387	ASN	0	0.009	-0.004	55.400	-0.216	-0.216	0.000	0.000	0.000	0.000
388	A	388	ILE	0	-0.056	-0.031	50.159	0.041	0.041	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.013	0.004	52.478	-0.108	-0.108	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.007	0.005	54.627	0.107	0.107	0.000	0.000	0.000	0.000
391	A	391	PHE	0	-0.047	-0.025	55.528	0.102	0.102	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.027	0.022	57.475	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	393	PHE	0	0.034	0.016	59.377	-0.028	-0.028	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.016	0.009	61.119	0.088	0.088	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.003	-0.018	63.837	-0.029	-0.029	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.945	-0.982	66.316	-4.668	-4.668	0.000	0.000	0.000	0.000
397	A	397	HIS	0	-0.083	-0.025	63.384	0.063	0.063	0.000	0.000	0.000	0.000
398	A	398	ASN	0	-0.011	-0.004	59.900	-0.015	-0.015	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.002	0.002	62.219	-0.060	-0.060	0.000	0.000	0.000	0.000
400	A	400	ILE	0	-0.012	-0.001	59.801	0.058	0.058	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.808	0.891	63.274	4.780	4.780	0.000	0.000	0.000	0.000
402	A	402	ALA	-1	-0.839	-0.879	61.642	-5.043	-5.043	0.000	0.000	0.000	0.000

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