FMO DATABASE

FMODB ID: LQVG9

Calculation Name: 1B23-P-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: GNP | MIA | PSU | 5MU | 4SU | H2U | SO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B23

Chain ID: P

ChEMBL ID:

UniProt ID: Q01698

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	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7019932.427762
FMO2-HF: Nuclear repulsion	6863500.024026
FMO2-HF: Total energy	-156432.403736
FMO2-MP2: Total energy	-156890.213701

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.
-113.544	-117.44	0.254	4.345	-0.703	-0.006

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 : 0.834 / q_NPA : 0.911

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	GLY	0	0.082	0.037	2.881	5.479	1.583	0.254	4.345	-0.703	-0.006
4	A	4	GLU	-1	-0.954	-0.955	5.761	-27.920	-27.920	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.004	-0.010	9.238	0.732	0.732	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.043	0.023	11.998	1.605	1.605	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.778	0.865	14.581	17.086	17.086	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.023	-0.026	16.563	0.759	0.759	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.819	0.914	19.245	15.803	15.803	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.019	-0.007	21.388	-0.511	-0.511	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.039	0.025	20.820	-0.494	-0.494	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.011	0.007	22.822	0.528	0.528	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.050	-0.038	23.499	-1.018	-1.018	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.048	0.016	25.669	0.485	0.485	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.078	0.021	26.934	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.046	-0.030	28.963	0.200	0.200	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.010	-0.013	31.682	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.081	0.031	35.013	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.041	0.036	38.131	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.020	38.756	-0.244	-0.244	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.840	-0.927	38.390	-7.978	-7.978	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.010	0.011	39.271	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.038	0.022	35.922	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.796	0.914	32.421	8.756	8.756	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.071	0.047	29.409	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.016	-0.016	29.505	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.014	0.014	30.660	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.016	-0.006	25.446	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.017	0.018	25.724	-0.447	-0.447	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.015	0.002	26.130	-0.368	-0.368	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.008	0.002	26.557	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.057	-0.026	21.734	-0.451	-0.451	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.013	-0.009	23.185	-0.373	-0.373	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.044	0.002	25.199	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.018	0.005	23.522	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	-0.016	21.072	-0.264	-0.264	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.016	0.009	22.191	-0.293	-0.293	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.920	-0.935	24.795	-11.471	-11.471	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.090	-0.068	19.499	-0.843	-0.843	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.021	-0.001	17.426	-0.304	-0.304	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.070	-0.038	15.096	-1.677	-1.677	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.065	-0.020	15.398	-0.909	-0.909	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.861	-0.917	15.009	-19.358	-19.358	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.010	-0.006	16.974	0.585	0.585	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.809	0.897	16.857	17.090	17.090	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.778	-0.897	22.038	-10.920	-10.920	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.011	-0.021	25.301	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	-0.009	27.425	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.899	-0.941	21.820	-14.095	-14.095	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.074	-0.026	23.293	-0.504	-0.504	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.736	-0.830	25.626	-10.317	-10.317	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.895	0.944	21.460	13.588	13.588	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.025	0.000	26.736	-0.212	-0.212	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.028	-0.021	28.663	0.230	0.230	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.883	-0.965	31.555	-9.817	-9.817	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.766	-0.876	28.963	-10.602	-10.602	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.800	0.885	26.047	11.576	11.576	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.029	-0.007	32.802	0.195	0.195	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.885	0.944	36.194	8.277	8.277	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.015	0.017	35.912	0.196	0.196	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.023	-0.006	35.314	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.012	-0.019	29.917	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.117	-0.064	31.635	0.346	0.346	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.062	-0.040	27.564	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.040	0.014	26.522	0.200	0.200	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	0.015	24.203	-0.455	-0.455	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.043	-0.038	20.346	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.034	-0.018	19.636	-0.918	-0.918	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.825	-0.891	14.505	-20.772	-20.772	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.028	-0.006	19.363	-0.184	-0.184	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.808	-0.893	17.996	-17.213	-17.213	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.042	0.017	21.720	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.003	-0.009	23.503	-0.567	-0.567	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.850	0.942	25.432	9.732	9.732	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.830	0.894	24.169	10.752	10.752	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.786	0.864	17.118	16.670	16.670	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.009	-0.014	21.505	0.412	0.412	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.052	-0.046	19.794	-0.865	-0.865	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.005	0.011	21.854	0.433	0.433	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.005	0.003	23.776	-0.358	-0.358	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.775	-0.877	25.917	-10.186	-10.186	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.040	-0.014	28.326	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.024	0.009	31.142	0.231	0.231	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.003	-0.015	33.962	0.129	0.129	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.063	-0.027	37.269	0.234	0.234	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.047	0.014	39.080	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.900	-0.943	40.372	-7.553	-7.553	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.012	-0.015	35.469	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.030	0.031	35.852	-0.291	-0.291	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.878	0.948	34.885	8.467	8.467	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.001	-0.009	30.692	0.075	0.075	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.031	0.041	31.825	-0.251	-0.251	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.003	-0.010	33.383	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.026	-0.021	28.657	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.046	0.027	28.653	-0.383	-0.383	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.031	-0.002	29.492	-0.209	-0.209	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.047	-0.027	30.451	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.097	-0.052	24.682	-0.695	-0.695	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.062	-0.009	27.277	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.771	-0.876	27.183	-11.492	-11.492	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.006	-0.007	30.265	0.338	0.338	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.006	-0.008	31.008	-0.344	-0.344	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.026	0.012	29.757	0.220	0.220	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.021	-0.013	33.816	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.015	-0.013	34.475	0.090	0.090	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.024	-0.015	37.607	0.080	0.080	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.067	-0.071	41.314	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.022	-0.003	42.695	0.165	0.165	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.034	0.021	45.423	0.152	0.152	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.938	-0.934	45.067	-6.957	-6.957	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.059	0.036	46.639	0.133	0.133	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.007	-0.012	45.707	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.009	0.017	44.966	0.141	0.141	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.004	-0.003	45.731	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.012	-0.039	41.103	0.033	0.033	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.001	-0.004	41.558	-0.261	-0.261	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.894	0.941	42.570	6.406	6.406	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.784	-0.871	42.364	-7.431	-7.431	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.017	0.006	36.818	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.032	0.030	38.976	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.006	0.009	40.863	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.041	38.843	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.042	0.020	36.449	-0.162	-0.162	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.873	0.943	37.224	7.075	7.075	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.111	-0.074	39.668	0.053	0.053	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.046	-0.015	33.988	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.029	-0.007	34.806	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.018	0.000	33.234	-0.159	-0.159	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.065	-0.019	33.775	0.279	0.279	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.037	0.005	35.139	0.158	0.158	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.010	-0.008	35.446	-0.249	-0.249	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.030	0.019	34.808	0.136	0.136	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.006	-0.002	36.496	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.011	35.935	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.011	0.019	38.049	0.032	0.032	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.017	0.003	37.086	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.896	0.939	39.778	7.962	7.962	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.028	0.016	41.818	0.174	0.174	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.850	-0.901	41.723	-7.545	-7.545	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.089	-0.044	44.097	0.038	0.038	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.030	-0.017	46.730	0.129	0.129	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.940	-0.953	49.298	-6.160	-6.160	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.873	-0.944	52.067	-5.785	-5.785	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.008	-0.023	51.228	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.915	-0.947	52.003	-5.599	-5.599	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.017	-0.004	51.549	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.062	-0.024	46.644	-0.142	-0.142	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.804	-0.888	48.695	-6.408	-6.408	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.035	-0.017	51.106	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.014	0.008	46.047	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.804	-0.890	46.259	-7.043	-7.043	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.056	-0.013	47.524	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.902	-0.968	49.809	-6.240	-6.240	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.033	-0.025	43.248	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.798	0.885	44.562	6.975	6.975	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.886	-0.941	47.500	-6.208	-6.208	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.045	-0.029	45.461	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.026	-0.017	41.607	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.027	-0.003	45.517	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.053	-0.003	48.553	0.054	0.054	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.086	-0.068	45.247	0.018	0.018	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.926	-0.962	45.562	-6.687	-6.687	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.045	-0.013	39.227	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.034	0.023	42.464	0.159	0.159	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.045	0.019	44.701	-0.117	-0.117	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.906	-0.945	46.000	-6.480	-6.480	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.949	-0.949	43.066	-7.454	-7.454	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.036	-0.007	40.014	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.002	-0.002	38.141	0.139	0.139	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.002	-0.002	39.976	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.021	0.009	36.702	0.119	0.119	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.816	0.871	39.809	6.689	6.689	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.030	-0.005	38.954	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.026	-0.036	38.248	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.018	0.003	33.371	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.013	0.002	33.654	-0.323	-0.323	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.058	0.029	34.996	-0.218	-0.218	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.021	32.759	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.018	-0.010	28.414	-0.283	-0.283	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.943	-0.990	31.149	-8.687	-8.687	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.877	-0.930	33.524	-8.945	-8.945	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.050	-0.010	28.128	-0.323	-0.323	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.785	0.896	27.270	10.710	10.710	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.892	0.967	30.165	8.638	8.638	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.039	-0.032	30.750	0.080	0.080	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.027	0.033	25.463	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.879	0.933	26.542	10.831	10.831	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.012	-0.006	28.216	0.124	0.124	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.855	0.913	26.850	11.222	11.222	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.783	0.849	31.076	10.014	10.014	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.033	-0.024	33.222	0.021	0.021	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.936	-0.961	33.345	-9.441	-9.441	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.019	-0.033	35.607	0.246	0.246	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.854	-0.925	36.715	-7.673	-7.673	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.007	-0.004	37.123	-0.151	-0.151	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.007	-0.006	31.367	-0.202	-0.202	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.902	33.387	-9.164	-9.164	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.818	0.903	35.646	7.765	7.765	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.044	-0.016	30.555	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.004	-0.017	26.537	-0.333	-0.333	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.821	-0.897	32.623	-8.152	-8.152	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.009	-0.001	32.280	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.015	-0.012	26.837	-0.160	-0.160	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.771	-0.841	30.526	-9.953	-9.953	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.045	0.015	32.792	0.037	0.037	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.041	-0.019	28.883	0.056	0.056	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.816	-0.882	28.049	-11.579	-11.579	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.970	-0.981	30.743	-9.152	-9.152	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.081	-0.050	34.382	0.127	0.127	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.011	0.018	31.034	0.091	0.091	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.026	0.031	32.118	-0.311	-0.311	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.010	-0.020	27.481	-0.304	-0.304	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.039	-0.016	28.851	0.236	0.236	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.019	0.009	30.264	-0.283	-0.283	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.805	0.912	25.842	11.855	11.855	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.756	-0.860	29.490	-9.495	-9.495	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.049	-0.044	26.191	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.922	-0.960	28.735	-9.760	-9.760	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.818	0.914	31.867	9.380	9.380	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.040	-0.039	30.619	-0.342	-0.342	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.008	0.000	23.225	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.016	0.010	27.926	0.321	0.321	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.026	0.011	21.386	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.005	-0.002	26.323	0.100	0.100	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.000	0.010	24.774	-0.420	-0.420	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.790	-0.879	23.622	-12.563	-12.563	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.845	-0.919	22.540	-12.743	-12.743	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.055	-0.031	22.290	-0.454	-0.454	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.010	0.018	18.278	-0.168	-0.168	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.011	-0.017	19.559	0.163	0.163	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.003	0.004	12.700	-0.429	-0.429	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.047	0.002	15.154	0.286	0.286	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.023	-0.009	13.590	-1.397	-1.397	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.863	0.939	7.111	28.463	28.463	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.036	0.020	14.314	0.607	0.607	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.017	-0.029	17.624	-0.532	-0.532	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.036	-0.023	14.962	-0.391	-0.391	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.045	0.039	18.369	0.456	0.456	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.017	-0.026	18.565	-0.803	-0.803	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.090	0.034	21.011	0.766	0.766	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.795	0.877	22.304	10.408	10.408	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.062	-0.024	20.726	0.390	0.390	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.833	-0.894	24.855	-10.665	-10.665	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.835	0.893	28.336	9.866	9.866	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.030	0.033	27.640	-0.285	-0.285	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.785	0.855	23.028	12.584	12.584	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.006	0.018	19.682	0.353	0.353	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.924	0.962	17.861	13.490	13.490	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.019	-0.015	13.339	0.361	0.361	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.013	-0.014	16.705	0.279	0.279	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.833	-0.898	19.410	-13.229	-13.229	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.888	-0.940	22.422	-10.906	-10.906	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.028	-0.025	23.535	0.117	0.117	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.843	-0.930	26.217	-9.555	-9.555	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.007	0.004	25.870	-0.184	-0.184	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.007	-0.014	29.289	0.388	0.388	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.027	0.008	32.626	-0.093	-0.093	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.031	-0.025	33.055	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.023	0.019	34.417	0.052	0.052	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.033	-0.031	36.384	0.072	0.072	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.909	-0.940	32.633	-9.372	-9.372	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.038	-0.041	33.305	0.068	0.068	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.812	0.920	26.856	10.922	10.922	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.865	0.924	28.662	9.642	9.642	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.028	-0.023	23.207	-0.319	-0.319	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.010	-0.003	20.446	0.160	0.160	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.023	0.022	18.409	-0.513	-0.513	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.056	-0.050	15.295	-0.365	-0.365	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.019	-0.018	13.008	-1.730	-1.730	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.027	0.024	13.016	1.385	1.385	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.819	-0.878	8.873	-33.801	-33.801	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.060	0.063	13.138	1.728	1.728	0.000	0.000	0.000	0.000
273	A	273	HIS	0	0.068	0.054	13.234	-0.941	-0.941	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.907	0.945	9.895	20.096	20.096	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.853	0.930	8.670	19.718	19.718	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.047	-0.040	7.704	0.996	0.996	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.005	-0.002	9.861	-0.114	-0.114	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.014	-0.001	13.185	0.723	0.723	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.820	-0.913	14.909	-13.709	-13.709	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.011	0.024	17.985	-0.167	-0.167	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.052	-0.047	19.161	0.676	0.676	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.037	0.013	22.763	-0.183	-0.183	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.038	-0.003	25.341	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.769	-0.836	19.589	-16.109	-16.109	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.013	0.015	20.173	0.446	0.446	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.022	-0.019	17.457	-1.172	-1.172	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.035	0.016	16.268	0.755	0.755	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.038	-0.024	15.673	-1.230	-1.230	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.037	-0.011	13.312	0.302	0.302	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.048	0.021	16.795	0.105	0.105	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.965	0.987	19.959	13.783	13.783	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.017	-0.017	20.852	0.597	0.597	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.011	0.041	22.834	0.581	0.581	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.059	-0.045	22.881	-0.585	-0.585	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.965	0.948	23.187	11.701	11.701	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.925	-0.948	24.746	-10.557	-10.557	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.810	-0.848	27.323	-10.606	-10.606	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.030	-0.021	23.958	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.919	-0.956	27.042	-9.684	-9.684	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.873	0.933	28.091	9.960	9.960	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.010	0.006	29.049	0.390	0.390	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.005	0.019	29.420	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.016	-0.012	29.064	-0.205	-0.205	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.010	0.020	23.037	0.092	0.092	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.034	0.008	27.111	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.963	0.985	28.237	9.522	9.522	0.000	0.000	0.000	0.000
307	A	307	PRO	0	-0.006	0.014	28.204	0.370	0.370	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.008	-0.010	31.266	0.128	0.128	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.134	-0.081	32.164	0.233	0.233	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.021	0.004	32.705	0.168	0.168	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.009	0.016	35.730	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	312	PRO	0	-0.002	-0.007	36.632	0.067	0.067	0.000	0.000	0.000	0.000
313	A	313	HIS	1	0.826	0.896	38.526	7.733	7.733	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.002	-0.012	41.492	-0.092	-0.092	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.856	0.937	44.217	6.337	6.337	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.001	0.000	44.640	-0.088	-0.088	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.871	-0.936	47.596	-5.979	-5.979	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.033	0.010	47.511	-0.147	-0.147	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.012	0.026	49.209	0.201	0.201	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.008	-0.027	48.704	-0.200	-0.200	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.013	-0.015	49.811	0.186	0.186	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.032	-0.018	50.181	-0.155	-0.155	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.015	-0.001	47.087	0.075	0.075	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.986	0.992	51.687	5.845	5.845	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.870	0.927	53.365	5.324	5.324	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.840	-0.920	54.283	-5.668	-5.668	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.774	-0.854	50.094	-6.384	-6.384	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.015	-0.002	49.412	-0.157	-0.157	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.045	0.033	50.191	-0.085	-0.085	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.807	0.906	51.590	5.947	5.947	0.000	0.000	0.000	0.000
331	A	331	HIS	0	0.048	0.007	54.537	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.037	-0.015	57.612	0.097	0.097	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.112	0.039	57.399	-0.110	-0.110	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.090	-0.029	53.240	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.098	0.034	57.572	0.045	0.045	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.024	0.008	56.555	-0.156	-0.156	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.038	-0.015	55.114	0.076	0.076	0.000	0.000	0.000	0.000
338	A	338	TYR	0	-0.067	-0.057	51.507	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.927	0.952	48.433	6.429	6.429	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.029	0.028	47.141	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.004	0.014	39.662	0.154	0.154	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.001	-0.010	42.484	0.078	0.078	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.013	-0.013	37.315	-0.218	-0.218	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.055	0.011	37.134	0.142	0.142	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.853	0.913	32.028	9.047	9.047	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.040	0.012	28.432	0.192	0.192	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.046	-0.044	31.870	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.848	-0.912	34.663	-8.523	-8.523	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.001	-0.002	37.495	-0.040	-0.040	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.018	-0.010	40.193	0.125	0.125	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.022	0.010	43.937	-0.054	-0.054	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.109	-0.046	46.502	0.101	0.101	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.056	0.026	50.299	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.850	0.917	52.284	6.105	6.105	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.033	0.020	54.940	-0.064	-0.064	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.015	0.010	56.758	0.045	0.045	0.000	0.000	0.000	0.000
357	A	357	GLN	0	0.003	-0.004	59.310	0.105	0.105	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.009	0.009	62.919	0.017	0.017	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.043	-0.021	59.664	0.036	0.036	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.925	-0.953	61.992	-4.915	-4.915	0.000	0.000	0.000	0.000
361	A	361	MET	0	-0.070	-0.044	60.757	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.008	0.017	55.798	0.023	0.023	0.000	0.000	0.000	0.000
363	A	363	MET	0	-0.007	0.005	58.722	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.028	-0.032	55.878	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.002	-0.003	55.388	0.091	0.091	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.879	-0.921	56.467	-5.411	-5.411	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.042	-0.028	52.983	-0.231	-0.231	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.012	-0.005	54.318	0.129	0.129	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.033	-0.026	52.923	-0.107	-0.107	0.000	0.000	0.000	0.000
370	A	370	PHE	0	0.009	-0.017	50.159	0.124	0.124	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.039	0.024	51.112	-0.124	-0.124	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.057	-0.025	46.786	0.072	0.072	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.867	-0.943	47.845	-6.333	-6.333	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.018	-0.009	41.535	0.041	0.041	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.075	-0.046	42.466	0.046	0.046	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.952	0.979	36.877	8.400	8.400	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.038	0.036	38.493	0.045	0.045	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.031	0.003	35.884	-0.277	-0.277	0.000	0.000	0.000	0.000
379	A	379	ALA	0	0.034	0.019	34.210	0.190	0.190	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.029	-0.002	36.210	-0.091	-0.091	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.778	-0.863	35.908	-8.999	-8.999	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.890	-0.964	40.105	-6.766	-6.766	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.008	0.001	42.297	-0.113	-0.113	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.066	-0.015	37.140	-0.095	-0.095	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.971	0.992	39.943	7.973	7.973	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.010	0.012	39.771	-0.157	-0.157	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.033	0.024	40.884	0.172	0.172	0.000	0.000	0.000	0.000
388	A	388	ILE	0	-0.007	0.005	42.570	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.869	0.927	40.903	7.673	7.673	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.816	-0.895	44.927	-6.313	-6.313	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.055	0.031	47.513	0.019	0.019	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.035	-0.020	45.235	0.071	0.071	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.845	0.945	45.173	6.228	6.228	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.015	-0.016	43.966	-0.124	-0.124	0.000	0.000	0.000	0.000
395	A	395	VAL	0	-0.042	-0.035	46.011	0.153	0.153	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.025	0.011	47.326	0.176	0.176	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.026	0.000	45.378	-0.210	-0.210	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.024	0.019	45.076	0.182	0.182	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.014	-0.009	44.170	-0.213	-0.213	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.022	-0.008	42.655	0.196	0.196	0.000	0.000	0.000	0.000
401	A	401	THR	0	-0.019	-0.022	45.469	-0.060	-0.060	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.932	0.983	48.012	6.349	6.349	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.009	0.003	42.944	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.089	-0.047	46.646	0.118	0.118	0.000	0.000	0.000	0.000
405	A	405	GLU	-2	-1.613	-1.767	44.865	-13.541	-13.541	0.000	0.000	0.000	0.000

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