FMO DATABASE

FMODB ID: QKLGY

Calculation Name: 1BXC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BXC

Chain ID: A

ChEMBL ID:

UniProt ID: P56681

Base Structure: X-ray

Registration Date: 2025-09-02

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	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6449641.897397
FMO2-HF: Nuclear repulsion	6296512.924793
FMO2-HF: Total energy	-153128.972604
FMO2-MP2: Total energy	-153579.627134

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:MET)

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

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.
-179.85	-178.461	13.64	-7.819	-7.21	-0.088

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.766 / q_NPA : 0.872

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	GLU	-1	-0.807	-0.907	1.863	-103.413	-103.694	13.551	-7.141	-6.129	-0.083
4	A	4	PRO	0	0.010	0.008	4.404	2.613	2.749	-0.001	-0.034	-0.101	0.000
307	A	307	ARG	1	0.941	0.970	2.996	56.904	57.696	0.063	-0.271	-0.584	-0.002
314	A	314	GLU	-1	-0.822	-0.879	3.444	-45.753	-45.011	0.027	-0.373	-0.396	-0.003
5	A	5	LYS	1	0.889	0.936	7.286	31.968	31.968	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.047	0.023	10.672	1.012	1.012	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.834	-0.917	11.512	-24.405	-24.405	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.004	-0.011	7.949	0.898	0.898	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.881	0.950	13.707	17.479	17.479	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.051	0.023	10.024	0.875	0.875	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.005	0.009	15.437	0.518	0.518	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.026	0.001	14.613	-0.402	-0.402	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.098	0.060	19.988	0.409	0.409	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	-0.001	23.250	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.069	-0.035	25.220	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.070	-0.031	21.626	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.017	-0.017	18.451	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	0.015	21.742	0.158	0.158	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.021	0.000	24.842	0.850	0.850	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.008	26.625	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.054	0.031	28.751	0.161	0.161	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.822	0.894	29.390	8.830	8.830	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.809	-0.909	32.618	-9.633	-9.633	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.015	-0.016	34.445	0.201	0.201	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.044	-0.022	37.191	0.318	0.318	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.002	0.004	35.769	0.075	0.075	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.816	-0.898	35.919	-8.368	-8.368	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.071	-0.031	32.636	-0.230	-0.230	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.016	0.005	28.343	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.772	0.879	24.769	12.297	12.297	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.897	-0.946	29.092	-9.799	-9.799	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.905	0.945	28.793	9.423	9.423	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.042	0.028	23.162	0.081	0.081	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.731	-0.843	27.233	-10.537	-10.537	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.024	0.001	26.360	-0.511	-0.511	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	0.003	25.437	-0.443	-0.443	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.078	-0.053	22.006	-0.487	-0.487	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.026	0.014	21.144	-0.714	-0.714	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.038	0.019	20.465	-0.771	-0.771	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.873	0.934	19.982	12.897	12.897	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.868	0.931	16.371	16.858	16.858	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.002	-0.006	16.025	-1.370	-1.370	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.007	-0.001	15.085	-1.284	-1.284	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.876	-0.926	14.219	-18.933	-18.933	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.063	-0.030	11.426	-2.059	-2.059	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.009	0.006	10.533	-2.337	-2.337	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.069	-0.031	11.599	-0.459	-0.459	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.004	0.003	14.506	0.383	0.383	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.010	-0.013	17.001	0.917	0.917	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.025	-0.010	19.699	-0.579	-0.579	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.045	0.014	22.204	0.629	0.629	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.045	-0.035	25.025	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.878	0.924	28.336	10.747	10.747	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.686	-0.834	31.825	-8.904	-8.904	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.837	-0.904	34.612	-8.376	-8.376	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.829	-0.888	29.298	-10.768	-10.768	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.045	-0.012	30.040	-0.165	-0.165	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	-0.016	32.226	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.025	0.029	35.742	0.080	0.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.901	37.718	7.987	7.987	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.006	0.002	40.896	0.088	0.088	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.023	-0.013	39.480	0.076	0.076	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.002	0.011	42.238	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.020	-0.005	42.995	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.061	0.020	42.491	-0.225	-0.225	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.940	-0.962	39.750	-7.899	-7.899	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.891	0.908	38.547	7.455	7.455	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.774	-0.859	37.594	-8.043	-8.043	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.026	36.022	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.021	-0.014	33.374	-0.282	-0.282	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.040	0.018	33.260	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.887	0.949	33.186	8.059	8.059	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.777	0.853	30.112	9.897	9.897	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.025	0.008	26.041	-0.335	-0.335	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.864	0.930	28.048	8.875	8.875	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.880	0.951	28.304	10.671	10.671	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.028	0.006	25.169	-0.282	-0.282	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.005	0.022	23.831	-0.681	-0.681	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.925	-0.967	23.892	-11.402	-11.402	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.955	-0.982	23.997	-11.943	-11.943	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.056	-0.051	19.651	-0.602	-0.602	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.002	0.017	19.224	-0.877	-0.877	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.032	0.000	17.512	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.884	0.928	20.789	14.674	14.674	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.042	0.020	22.988	-0.338	-0.338	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.008	0.001	22.084	0.409	0.409	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.012	0.024	25.422	0.598	0.598	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.025	0.011	27.352	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.043	-0.033	30.115	0.142	0.142	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.059	0.034	32.761	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.037	-0.031	35.167	0.074	0.074	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.002	0.018	36.437	0.294	0.294	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.054	0.005	33.149	0.192	0.192	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.008	0.001	36.825	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.806	-0.872	39.268	-7.118	-7.118	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	-0.008	42.720	0.062	0.062	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.029	-0.021	45.787	0.157	0.157	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.004	-0.004	41.626	0.104	0.104	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.893	0.953	44.771	6.408	6.408	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.826	-0.906	46.012	-6.645	-6.645	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.008	0.013	44.304	0.075	0.075	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.018	-0.010	43.353	0.085	0.085	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	-0.026	40.089	0.213	0.213	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.034	-0.060	44.576	0.179	0.179	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.007	0.032	46.971	0.190	0.190	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.897	0.904	49.178	6.349	6.349	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.889	-0.938	52.282	-5.902	-5.902	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.009	51.728	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.014	0.003	51.936	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.051	-0.013	47.531	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.898	0.957	47.428	6.179	6.179	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.009	0.001	47.103	-0.149	-0.149	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.070	-0.052	44.202	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.028	0.007	43.141	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.017	0.013	42.515	-0.221	-0.221	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.881	0.935	43.406	6.751	6.751	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.756	0.848	38.855	8.151	8.151	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.009	-0.010	39.056	-0.312	-0.312	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.003	0.007	39.123	-0.194	-0.194	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.817	-0.903	40.265	-7.448	-7.448	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.044	-0.033	34.617	-0.225	-0.225	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.062	-0.011	35.520	-0.257	-0.257	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.759	-0.818	36.370	-8.037	-8.037	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.022	-0.006	33.619	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.025	-0.004	32.162	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.006	0.015	32.220	-0.294	-0.294	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.877	-0.931	34.089	-8.779	-8.779	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.061	-0.047	29.574	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.027	-0.001	29.118	-0.419	-0.419	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.049	-0.016	28.675	-0.373	-0.373	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.922	-0.943	26.081	-12.065	-12.065	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.047	-0.026	26.260	0.229	0.229	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.057	0.022	30.133	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.022	0.007	28.679	0.125	0.125	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.019	-0.007	31.977	0.264	0.264	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.046	0.055	32.313	0.082	0.082	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.025	-0.008	34.386	0.193	0.193	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.017	36.624	0.185	0.185	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.892	0.937	37.378	8.006	8.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.790	-0.852	40.690	-7.299	-7.299	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.031	0.003	42.504	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.087	-0.027	43.890	0.166	0.166	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.747	-0.865	45.271	-7.301	-7.301	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.048	-0.024	48.006	0.146	0.146	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.803	-0.915	49.203	-6.536	-6.536	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.050	-0.024	52.455	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.019	-0.011	52.981	0.104	0.104	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.002	0.006	55.049	0.056	0.056	0.000	0.000	0.000	0.000
149	A	149	LYS	0	-0.019	0.003	48.835	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.095	0.056	49.207	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.889	0.944	50.089	6.185	6.185	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.910	0.953	52.022	5.901	5.901	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.014	0.014	46.753	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.018	-0.014	43.411	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.839	-0.907	47.486	-6.458	-6.458	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.026	-0.021	48.805	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.011	43.280	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.868	0.914	44.496	6.706	6.706	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.947	-0.959	46.341	-6.429	-6.429	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.017	-0.011	44.132	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.017	0.007	39.612	-0.139	-0.139	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.013	-0.005	42.705	-0.283	-0.283	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.010	0.013	45.177	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.030	-0.014	38.632	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.011	-0.008	40.909	-0.130	-0.130	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.021	0.018	41.903	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.033	-0.048	41.826	0.054	0.054	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.012	-0.015	38.970	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.896	-0.933	40.824	-7.433	-7.433	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.965	-0.971	42.812	-6.732	-6.732	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.041	-0.020	41.815	0.218	0.218	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.034	-0.005	41.425	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.068	-0.066	36.886	-0.274	-0.274	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.007	-0.013	34.741	0.091	0.091	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.083	-0.048	32.365	-0.289	-0.289	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.877	0.931	27.790	11.378	11.378	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.018	0.003	32.691	-0.245	-0.245	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.003	-0.006	30.371	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.004	-0.014	32.420	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.819	-0.911	29.727	-11.182	-11.182	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.042	-0.015	31.625	0.245	0.245	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.784	0.879	32.281	9.455	9.455	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.002	0.024	33.724	0.280	0.280	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.008	-0.010	36.323	0.134	0.134	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.771	-0.879	34.272	-9.873	-9.873	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.034	-0.032	36.153	-0.215	-0.215	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.746	0.874	38.884	7.415	7.415	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.004	-0.008	40.790	-0.181	-0.181	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.893	-0.943	41.224	-7.752	-7.752	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.033	-0.023	37.347	0.162	0.162	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.022	-0.022	40.997	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.018	-0.020	38.972	0.061	0.061	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.021	0.018	37.463	-0.274	-0.274	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.019	0.001	34.737	-0.173	-0.173	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.045	0.004	30.510	0.163	0.163	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.014	0.013	33.940	0.116	0.116	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.060	-0.022	37.057	0.201	0.201	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.032	0.013	35.311	0.280	0.280	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.006	0.001	34.163	0.114	0.114	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.028	-0.012	37.831	0.162	0.162	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.015	-0.001	40.568	0.187	0.187	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.043	0.024	36.180	0.163	0.163	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.015	-0.004	39.094	0.161	0.161	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.099	-0.050	43.069	0.258	0.258	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.023	0.004	40.843	0.137	0.137	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.891	-0.953	44.937	-6.680	-6.680	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.776	0.873	42.271	7.520	7.520	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.046	0.022	41.002	-0.259	-0.259	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.862	-0.935	38.375	-8.109	-8.109	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.833	0.926	37.005	8.232	8.232	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.005	0.004	36.322	-0.235	-0.235	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.027	0.002	33.341	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.020	0.000	30.749	0.184	0.184	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.023	-0.028	26.773	-0.701	-0.701	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.003	0.005	26.877	0.206	0.206	0.000	0.000	0.000	0.000
216	A	216	GLU	0	0.029	-0.027	25.233	-0.425	-0.425	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.019	-0.008	22.266	0.312	0.312	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.017	-0.003	24.758	0.395	0.395	0.000	0.000	0.000	0.000
219	A	219	HIS	1	0.884	0.931	26.697	11.389	11.389	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.780	-0.901	29.140	-9.750	-9.750	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.040	-0.021	26.315	0.280	0.280	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.053	-0.012	29.044	0.144	0.144	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.019	-0.013	31.778	0.289	0.289	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.012	-0.015	31.494	0.218	0.218	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.045	-0.011	31.791	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.008	-0.006	26.749	-0.704	-0.704	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.081	0.027	22.964	0.093	0.093	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.021	0.016	22.464	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.015	0.001	25.123	-0.159	-0.159	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.003	0.010	28.697	0.204	0.204	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.022	0.003	23.705	0.152	0.152	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.017	0.015	26.786	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.001	-0.001	27.819	0.132	0.132	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.006	-0.009	28.854	0.229	0.229	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.061	-0.031	24.200	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.943	-0.956	28.806	-9.295	-9.295	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.025	-0.013	31.707	0.237	0.237	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.000	0.006	31.363	0.190	0.190	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.802	0.889	31.810	9.054	9.054	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.010	0.006	24.024	0.029	0.029	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.027	-0.003	27.400	-0.306	-0.306	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.079	-0.052	24.197	-0.546	-0.546	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.005	-0.005	21.361	0.220	0.220	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.767	-0.845	22.344	-13.666	-13.666	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.030	-0.030	17.210	0.159	0.159	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.018	-0.017	20.225	-0.453	-0.453	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.019	-0.004	20.898	-0.234	-0.234	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.001	-0.006	21.769	0.092	0.092	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.814	0.884	25.187	11.340	11.340	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.023	0.026	27.544	0.284	0.284	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.018	0.000	30.455	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.805	0.904	30.009	10.120	10.120	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.050	0.026	30.627	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.753	-0.888	29.285	-11.200	-11.200	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.039	-0.031	26.616	0.078	0.078	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.846	-0.920	24.724	-12.154	-12.154	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.011	0.012	21.586	-0.468	-0.468	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.994	0.984	14.422	18.662	18.662	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.044	0.025	14.408	0.406	0.406	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.023	0.006	15.418	-1.065	-1.065	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.132	-0.080	16.488	0.368	0.368	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.797	-0.867	17.791	-12.241	-12.241	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.025	-0.017	20.796	0.229	0.229	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.041	0.023	14.127	-0.112	-0.112	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.874	0.913	16.919	12.046	12.046	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.007	19.071	0.052	0.052	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.001	-0.004	16.581	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.003	-0.003	12.746	-0.419	-0.419	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.043	0.012	15.943	-0.229	-0.229	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.007	0.009	18.926	0.334	0.334	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.016	-0.004	12.893	0.089	0.089	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.785	-0.866	16.252	-15.692	-15.692	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.002	0.034	17.019	0.277	0.277	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.014	-0.004	18.305	0.435	0.435	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.794	-0.855	14.142	-20.634	-20.634	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.036	-0.035	17.515	0.587	0.587	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.020	-0.022	19.679	0.778	0.778	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.004	0.012	20.826	0.447	0.447	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.014	0.001	20.305	0.596	0.596	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.025	-0.021	20.359	-1.241	-1.241	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.031	0.027	21.822	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.001	-0.008	19.929	-0.949	-0.949	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.787	0.882	16.235	18.445	18.445	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.040	-0.018	17.792	-0.841	-0.841	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.017	-0.011	14.321	-0.126	-0.126	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.777	-0.836	19.479	-12.231	-12.231	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.003	-0.015	20.047	0.174	0.174	0.000	0.000	0.000	0.000
288	A	288	HIS	1	0.825	0.895	22.072	12.608	12.608	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.009	0.021	20.853	-0.235	-0.235	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.020	0.015	21.859	0.644	0.644	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.817	0.898	24.283	9.691	9.691	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.017	-0.037	24.085	0.456	0.456	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.921	-0.915	20.935	-14.517	-14.517	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.750	-0.873	22.312	-13.463	-13.463	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.781	-0.875	21.269	-14.344	-14.344	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.940	-0.959	18.669	-16.404	-16.404	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.032	0.010	17.516	-1.273	-1.273	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.033	-0.016	18.294	-0.765	-0.765	0.000	0.000	0.000	0.000
299	A	299	TRP	0	-0.004	-0.034	15.198	-1.301	-1.301	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.056	-0.012	13.672	-2.033	-2.033	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.010	-0.010	13.778	-1.547	-1.547	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.062	0.035	15.007	-0.794	-0.794	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.927	0.943	9.730	22.889	22.889	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.011	0.008	10.138	-2.555	-2.555	0.000	0.000	0.000	0.000
305	A	305	CYS	0	-0.078	-0.005	11.913	-0.250	-0.250	0.000	0.000	0.000	0.000
306	A	306	MET	0	0.000	0.024	10.017	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.045	-0.038	7.833	-1.476	-1.476	0.000	0.000	0.000	0.000
309	A	309	TYR	0	-0.016	-0.034	10.416	0.733	0.733	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.036	-0.016	6.678	0.227	0.227	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.021	-0.006	5.544	-0.489	-0.489	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.034	-0.018	7.193	1.714	1.714	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.882	0.940	9.800	25.821	25.821	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.887	0.956	5.900	29.875	29.875	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.002	0.009	9.738	1.718	1.718	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.919	-0.977	10.359	-24.098	-24.098	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.005	0.004	9.825	1.187	1.187	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.020	-0.014	11.904	1.434	1.434	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.798	0.864	14.833	15.572	15.572	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.828	-0.913	14.646	-14.322	-14.322	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.788	-0.855	16.247	-13.734	-13.734	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.025	-0.005	17.560	0.518	0.518	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.815	-0.878	20.614	-11.120	-11.120	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.016	-0.016	18.609	0.612	0.612	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.790	0.902	19.070	14.651	14.651	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.906	-0.960	23.221	-10.604	-10.604	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.070	-0.039	24.060	0.533	0.533	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.039	-0.026	22.182	0.325	0.325	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.008	0.009	26.473	0.352	0.352	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.015	0.002	29.047	0.380	0.380	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.066	-0.030	26.649	0.306	0.306	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.015	-0.008	26.866	0.146	0.146	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.016	-0.001	31.864	0.227	0.227	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.931	-0.961	34.619	-8.205	-8.205	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.907	-0.954	37.447	-6.940	-6.940	0.000	0.000	0.000	0.000
337	A	337	PRO	0	0.021	-0.003	40.720	0.060	0.060	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.019	-0.015	42.764	0.129	0.129	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.042	-0.026	42.822	0.131	0.131	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.042	0.023	39.289	0.116	0.116	0.000	0.000	0.000	0.000
341	A	341	PRO	0	-0.026	-0.002	43.440	0.039	0.039	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.052	-0.039	46.751	0.158	0.158	0.000	0.000	0.000	0.000
343	A	343	MET	0	-0.003	0.014	42.001	0.067	0.067	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.856	-0.924	41.755	-7.285	-7.285	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.052	-0.030	44.401	0.127	0.127	0.000	0.000	0.000	0.000
346	A	346	TYR	0	0.020	0.014	47.371	0.083	0.083	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.009	-0.036	50.650	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	HIS	0	-0.007	0.002	53.755	0.054	0.054	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.809	-0.898	55.672	-5.606	-5.606	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.829	0.920	47.355	6.547	6.547	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.018	0.012	52.833	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.856	-0.928	54.025	-5.350	-5.350	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.045	-0.009	53.141	0.075	0.075	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.034	0.013	48.763	0.009	0.009	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.810	0.878	52.167	5.409	5.409	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.855	0.939	55.258	5.564	5.564	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.008	0.019	51.013	0.031	0.031	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.939	-0.964	53.059	-5.543	-5.543	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.004	0.001	47.589	-0.116	-0.116	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.032	0.022	45.606	0.052	0.052	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.002	-0.028	46.410	-0.137	-0.137	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.806	-0.863	46.151	-6.305	-6.305	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.030	0.013	44.289	-0.103	-0.103	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.916	0.954	40.578	7.077	7.077	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.818	0.873	41.673	6.125	6.125	0.000	0.000	0.000	0.000
366	A	366	HIS	0	-0.029	-0.017	42.568	-0.110	-0.110	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.839	0.950	34.437	8.246	8.246	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.040	0.021	35.849	-0.068	-0.068	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.009	-0.023	32.381	-0.053	-0.053	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.007	-0.006	29.508	-0.244	-0.244	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.044	0.016	27.592	-0.250	-0.250	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.908	-0.943	26.580	-10.068	-10.068	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.831	0.899	25.240	10.254	10.254	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.024	0.017	22.321	-0.379	-0.379	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.819	-0.883	21.889	-12.733	-12.733	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.038	-0.030	21.402	-0.355	-0.355	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.010	-0.003	19.611	-0.569	-0.569	0.000	0.000	0.000	0.000
378	A	378	ALA	0	0.010	0.009	17.594	-0.851	-0.851	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.031	-0.017	16.602	-0.968	-0.968	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.848	-0.930	16.509	-13.897	-13.897	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.016	-0.033	12.130	-0.981	-0.981	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.063	-0.037	12.123	-1.449	-1.449	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.073	-0.044	12.180	-1.178	-1.178	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.032	-0.011	10.537	-0.494	-0.494	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.062	-0.026	11.227	-0.065	-0.065	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.844	0.917	13.562	14.445	14.445	0.000	0.000	0.000	0.000
387	A	387	GLY	-1	-0.923	-0.927	8.438	-23.717	-23.717	0.000	0.000	0.000	0.000

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