FMO DATABASE

FMODB ID: YRKV2

Calculation Name: 5X5H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | glycerol | magnesium ion

Ligand 3-letter code: PLP | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5X5H

Chain ID: A

ChEMBL ID:

UniProt ID: Q79VD9

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	385
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6212062.076733
FMO2-HF: Nuclear repulsion	6066466.220128
FMO2-HF: Total energy	-145595.856606
FMO2-MP2: Total energy	-146022.53819

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:3:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-233.898	-218.314	16.209	-8.109	-23.684	-0.036

Interaction energy analysis for fragmet #1(A:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.934

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	5	PRO	0	0.010	-0.008	2.322	2.303	5.690	1.920	-1.570	-3.737	-0.004
4	A	6	ASN	0	-0.059	-0.020	3.279	6.317	6.156	0.018	0.466	-0.323	0.000
6	A	8	GLN	0	-0.065	-0.028	2.334	-3.802	-2.183	3.269	-1.210	-3.678	0.003
7	A	9	GLY	0	0.044	0.029	4.291	1.413	1.549	-0.001	-0.016	-0.119	0.000
8	A	10	PHE	0	0.063	0.029	4.010	-3.284	-3.033	0.000	-0.075	-0.176	0.000
10	A	12	THR	0	-0.017	0.006	2.273	0.407	1.030	1.030	-0.410	-1.244	0.002
11	A	13	ALA	0	0.045	0.015	2.480	-4.506	-2.486	2.718	-1.697	-3.041	0.002
12	A	14	SER	0	-0.027	-0.029	3.217	0.886	-0.378	0.117	1.671	-0.523	0.001
14	A	16	HIS	0	-0.009	-0.009	2.728	-2.289	-1.072	1.523	-0.653	-2.087	0.004
15	A	17	ALA	0	-0.044	-0.012	2.578	-14.842	-11.210	5.135	-3.436	-5.331	-0.003
16	A	18	GLY	0	-0.006	0.006	3.290	-6.860	-7.625	0.069	1.744	-1.048	-0.004
18	A	20	GLU	-1	-0.910	-0.945	2.550	-91.959	-87.199	0.411	-2.906	-2.265	-0.037
67	A	69	ALA	0	0.006	0.002	4.007	0.356	0.485	0.000	-0.017	-0.112	0.000
5	A	7	THR	0	-0.043	-0.023	5.873	2.261	2.261	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.060	0.019	5.999	-0.879	-0.879	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.085	-0.039	5.737	1.792	1.792	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.066	-0.061	5.199	3.466	3.466	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.065	-0.047	5.942	3.154	3.154	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.826	-0.900	9.311	-22.905	-22.905	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.901	-0.953	10.576	-27.353	-27.353	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.145	-0.062	12.602	2.026	2.026	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.052	-0.049	15.306	1.504	1.504	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.041	0.048	12.593	0.681	0.681	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.049	-0.029	13.642	0.395	0.395	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.026	0.006	10.403	-1.657	-1.657	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.041	-0.019	10.949	-2.135	-2.135	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.056	0.028	11.058	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.003	0.005	12.457	1.404	1.404	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.013	0.016	15.713	-0.734	-0.734	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.020	0.008	14.835	1.319	1.319	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.027	0.014	19.535	0.269	0.269	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.037	-0.020	22.972	0.580	0.580	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.012	0.017	23.747	-0.467	-0.467	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.010	-0.002	25.138	-0.280	-0.280	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.004	0.008	19.188	-0.277	-0.277	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.028	-0.012	23.709	0.327	0.327	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.046	0.027	23.858	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.026	-0.009	22.567	0.264	0.264	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.055	0.033	26.456	0.479	0.479	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.028	-0.027	27.981	-0.327	-0.327	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.015	0.015	26.013	0.161	0.161	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.944	-0.957	24.618	-11.919	-11.919	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.009	-0.009	20.411	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.874	0.933	20.342	12.719	12.719	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.951	0.953	11.941	23.741	23.741	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.022	0.017	15.700	-1.032	-1.032	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.019	0.024	13.185	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.893	-0.963	18.770	-12.666	-12.666	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.003	-0.017	22.271	0.622	0.622	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.018	-0.009	21.166	-0.584	-0.584	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.862	0.940	21.308	10.892	10.892	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.027	0.014	21.233	0.046	0.046	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.075	0.041	18.143	-0.652	-0.652	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.052	-0.056	17.086	-0.222	-0.222	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.018	0.020	13.414	-0.613	-0.613	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.005	0.000	12.697	-1.187	-1.187	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.012	0.003	14.123	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.026	0.016	10.277	-0.496	-0.496	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.015	0.018	8.951	-1.879	-1.879	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.017	0.003	9.229	-1.512	-1.512	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.791	-0.890	11.071	-19.851	-19.851	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.019	0.003	6.454	2.516	2.516	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.052	-0.029	6.491	-2.942	-2.942	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.015	-0.010	7.431	0.398	0.398	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.012	0.014	8.845	0.873	0.873	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.045	-0.027	5.850	0.794	0.794	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.705	-0.855	7.492	-15.354	-15.354	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.082	-0.028	8.450	1.227	1.227	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.039	-0.008	9.407	1.170	1.170	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.915	0.956	8.884	18.541	18.541	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.016	-0.001	10.148	-1.832	-1.832	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.029	-0.001	12.431	0.591	0.591	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.771	0.874	13.708	19.152	19.152	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.006	-0.004	16.056	0.520	0.520	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.024	-0.007	17.878	0.393	0.393	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.030	-0.045	21.640	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.017	0.003	24.152	0.348	0.348	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.067	0.035	22.925	-0.209	-0.209	0.000	0.000	0.000	0.000
81	A	83	MET	0	-0.026	0.010	23.846	0.023	0.023	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.007	0.007	25.415	0.157	0.157	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.010	0.006	21.488	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.002	-0.006	23.366	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.819	-0.902	25.934	-9.882	-9.882	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.014	-0.008	24.033	0.215	0.215	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.030	0.017	22.043	0.019	0.019	0.000	0.000	0.000	0.000
88	A	90	PHE	0	-0.012	-0.018	25.179	0.159	0.159	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.857	0.909	28.868	10.043	10.043	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.027	0.006	23.686	0.193	0.193	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.031	-0.022	24.731	0.194	0.194	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.027	0.001	28.653	0.252	0.252	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.816	0.903	30.674	9.731	9.731	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.010	-0.005	35.528	0.073	0.073	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.002	0.005	39.185	0.053	0.053	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.821	-0.872	34.789	-8.729	-8.729	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.024	-0.003	36.107	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.016	0.004	31.590	-0.297	-0.297	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.004	0.003	32.608	0.257	0.257	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.014	-0.014	31.070	-0.371	-0.371	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.065	0.032	31.613	0.210	0.210	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.011	-0.017	32.853	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.763	-0.854	32.426	-8.461	-8.461	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.018	0.005	30.450	-0.268	-0.268	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.051	-0.043	28.556	0.323	0.323	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.065	0.028	30.878	0.029	0.029	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.048	-0.025	31.718	0.172	0.172	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.039	0.005	28.197	0.034	0.034	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.017	0.020	30.916	0.034	0.034	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.971	0.989	34.334	8.514	8.514	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.040	-0.013	30.381	0.137	0.137	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.032	0.007	31.448	0.093	0.093	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.829	-0.889	35.112	-7.253	-7.253	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.038	-0.009	38.407	0.156	0.156	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.049	-0.015	36.077	0.114	0.114	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.003	-0.014	31.841	0.062	0.062	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.006	0.003	37.128	0.083	0.083	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.025	-0.003	40.572	0.138	0.138	0.000	0.000	0.000	0.000
119	A	121	TRP	0	-0.092	-0.041	37.896	0.089	0.089	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.017	0.004	39.423	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.035	-0.006	35.041	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.823	-0.890	38.424	-7.257	-7.257	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.059	-0.068	36.164	-0.275	-0.275	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.038	-0.018	36.794	0.285	0.285	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.015	0.006	36.369	-0.211	-0.211	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.007	-0.003	34.505	0.210	0.210	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.820	-0.924	34.999	-8.248	-8.248	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.032	-0.038	30.066	0.016	0.016	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.047	-0.033	31.145	-0.218	-0.218	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.067	-0.016	32.578	0.038	0.038	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.038	0.009	31.370	0.051	0.051	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.825	-0.917	33.901	-7.729	-7.729	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.866	-0.929	37.132	-7.361	-7.361	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.016	-0.007	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.820	0.900	34.780	7.743	7.743	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.037	-0.019	36.058	0.063	0.063	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.010	0.003	36.776	0.149	0.149	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.047	-0.013	32.932	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.849	0.910	36.847	7.673	7.673	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.899	-0.947	37.450	-7.681	-7.681	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.117	-0.091	37.760	-0.161	-0.161	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.023	-0.027	33.010	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.846	0.918	31.130	8.683	8.683	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.052	-0.010	26.959	-0.412	-0.412	0.000	0.000	0.000	0.000
145	A	147	ILE	0	0.037	0.026	28.283	0.355	0.355	0.000	0.000	0.000	0.000
146	A	148	TRP	0	0.027	-0.002	24.632	-0.516	-0.516	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.020	0.005	25.156	0.338	0.338	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.797	-0.882	24.962	-10.351	-10.351	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.009	0.007	22.916	0.474	0.474	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.002	-0.003	22.862	-0.510	-0.510	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.068	-0.039	25.927	-0.231	-0.231	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.003	0.022	27.842	0.339	0.339	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.003	-0.003	29.578	0.114	0.114	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.005	0.004	31.718	0.036	0.036	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.019	-0.018	27.417	0.023	0.023	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.056	0.048	29.441	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.007	-0.014	26.060	-0.353	-0.353	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.049	0.045	26.614	0.385	0.385	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.776	-0.880	25.902	-10.390	-10.390	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.005	-0.005	20.597	0.055	0.055	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.836	-0.900	23.243	-11.112	-11.112	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.061	-0.033	24.721	0.163	0.163	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.025	0.000	27.241	0.211	0.211	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.011	0.014	24.017	0.092	0.092	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.856	0.928	26.038	10.666	10.666	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.057	-0.016	28.687	0.272	0.272	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.040	-0.026	27.147	0.058	0.058	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.939	-0.954	27.812	-10.260	-10.260	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.044	-0.024	30.505	0.294	0.294	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.056	-0.026	31.284	0.262	0.262	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.017	-0.020	31.691	-0.377	-0.377	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.008	0.007	30.587	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.890	0.939	23.737	11.955	11.955	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.013	0.009	23.657	0.267	0.267	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.031	-0.022	21.994	-0.607	-0.607	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.023	0.006	20.522	0.428	0.428	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.840	-0.892	20.618	-12.713	-12.713	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.008	-0.033	15.707	0.949	0.949	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.050	-0.054	18.819	-0.398	-0.398	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.011	-0.020	20.233	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.033	0.041	19.097	0.159	0.159	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.011	-0.013	15.357	-0.740	-0.740	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.033	0.000	11.071	0.197	0.197	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.133	-0.098	11.277	-0.905	-0.905	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.069	-0.024	13.125	0.254	0.254	0.000	0.000	0.000	0.000
186	A	188	GLN	0	0.052	0.016	16.002	0.754	0.754	0.000	0.000	0.000	0.000
187	A	189	GLN	0	0.030	0.031	9.725	-0.226	-0.226	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.044	0.014	14.840	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.008	0.022	13.245	0.336	0.336	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.797	0.895	9.552	20.432	20.432	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.031	-0.010	16.136	0.382	0.382	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.031	0.014	19.307	0.622	0.622	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.007	0.008	19.418	0.409	0.409	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.032	0.023	19.404	-0.660	-0.660	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.008	-0.006	18.485	-0.699	-0.699	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.017	-0.003	16.219	0.570	0.570	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.031	0.000	17.880	-0.629	-0.629	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.011	-0.018	14.946	0.526	0.526	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.013	-0.023	18.886	0.166	0.166	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.007	-0.016	16.534	0.216	0.216	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.003	-0.003	18.920	-0.319	-0.319	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.917	0.998	21.004	11.576	11.576	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.083	0.052	18.188	-0.360	-0.360	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.025	0.002	13.985	-0.457	-0.457	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.036	0.010	16.163	-0.546	-0.546	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.016	-0.006	18.426	-0.118	-0.118	0.000	0.000	0.000	0.000
207	A	209	HIS	0	-0.076	-0.050	18.159	0.435	0.435	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.043	-0.050	22.816	0.211	0.211	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.912	-0.948	23.018	-12.400	-12.400	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.049	-0.008	20.384	0.076	0.076	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.039	-0.030	23.504	0.095	0.095	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.034	0.007	21.118	-0.286	-0.286	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.067	-0.035	20.515	0.474	0.474	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.039	-0.024	13.820	-0.473	-0.473	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.024	0.034	17.640	0.467	0.467	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.005	-0.003	12.515	-0.999	-0.999	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.042	-0.004	14.350	1.035	1.035	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.008	-0.022	12.859	-2.535	-2.535	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.852	-0.921	15.450	-13.855	-13.855	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.023	-0.024	17.036	-1.242	-1.242	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.884	-0.929	18.458	-12.547	-12.547	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.026	-0.009	20.076	0.237	0.237	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.807	-0.889	16.128	-19.236	-19.236	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.894	-0.940	18.429	-14.841	-14.841	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.907	-0.957	21.035	-11.558	-11.558	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.043	-0.029	18.661	0.371	0.371	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.012	0.005	17.773	0.198	0.198	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.012	-0.002	20.627	0.494	0.494	0.000	0.000	0.000	0.000
229	A	231	MET	0	-0.014	-0.010	24.318	0.588	0.588	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.071	-0.047	17.760	0.250	0.250	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.014	0.007	23.205	0.303	0.303	0.000	0.000	0.000	0.000
232	A	234	GLY	0	-0.056	-0.024	24.551	0.451	0.451	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.063	-0.037	27.448	0.478	0.478	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.007	-0.002	26.248	0.314	0.314	0.000	0.000	0.000	0.000
235	A	237	PRO	0	-0.035	0.004	25.463	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.048	0.023	21.756	-0.415	-0.415	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.005	0.024	18.872	0.607	0.607	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.004	-0.015	21.876	-0.190	-0.190	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.034	-0.002	19.141	-0.525	-0.525	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.004	-0.011	18.854	-0.764	-0.764	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.794	-0.877	20.275	-13.171	-13.171	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.017	0.017	15.918	-0.385	-0.385	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.005	-0.002	15.102	-1.145	-1.145	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.015	-0.010	16.445	-0.639	-0.639	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.006	-0.014	15.470	0.057	0.057	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.016	0.006	12.236	-0.403	-0.403	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.899	0.945	13.038	14.055	14.055	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.041	0.027	15.209	0.173	0.173	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.008	0.017	10.124	0.132	0.132	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.902	0.959	9.970	23.593	23.593	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.028	-0.006	11.330	0.385	0.385	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.002	0.008	11.884	0.686	0.686	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.002	0.003	10.901	0.721	0.721	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.003	-0.007	12.982	0.696	0.696	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.803	0.904	15.567	15.557	15.557	0.000	0.000	0.000	0.000
256	A	258	MET	0	0.014	0.016	16.063	0.834	0.834	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.783	-0.867	16.010	-13.559	-13.559	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.914	0.984	18.648	11.577	11.577	0.000	0.000	0.000	0.000
259	A	261	HIS	0	-0.019	-0.033	19.670	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	262	CYS	0	-0.081	-0.016	20.385	0.363	0.363	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.835	-0.910	22.713	-10.833	-10.833	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.081	-0.051	24.632	0.474	0.474	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.005	0.001	26.014	0.356	0.356	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.864	-0.925	24.325	-10.222	-10.222	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.991	0.997	27.708	9.667	9.667	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.003	0.005	30.643	0.287	0.287	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.016	-0.010	31.285	0.251	0.251	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.965	-0.985	32.727	-7.868	-7.868	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.010	-0.005	34.654	0.233	0.233	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.011	-0.003	34.459	0.223	0.223	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.888	-0.957	36.816	-7.250	-7.250	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.130	-0.062	38.798	0.195	0.195	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.782	0.861	41.298	6.696	6.696	0.000	0.000	0.000	0.000
274	A	276	PRO	0	-0.005	0.002	43.201	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.793	-0.877	44.292	-6.298	-6.298	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.028	-0.006	39.580	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.074	-0.045	42.930	0.088	0.088	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.044	-0.046	37.973	0.018	0.018	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.018	0.034	34.158	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.049	-0.016	33.420	0.016	0.016	0.000	0.000	0.000	0.000
281	A	283	TYR	0	0.050	-0.013	25.570	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	284	PRO	0	0.007	0.011	26.667	0.122	0.122	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.026	0.020	28.295	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.011	0.001	28.871	0.110	0.110	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.946	0.957	32.520	8.296	8.296	0.000	0.000	0.000	0.000
286	A	288	ASN	0	-0.018	-0.008	34.174	0.061	0.061	0.000	0.000	0.000	0.000
287	A	289	HIS	0	-0.012	0.007	30.602	0.291	0.291	0.000	0.000	0.000	0.000
288	A	290	PRO	0	0.002	-0.016	33.189	-0.107	-0.107	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.052	0.027	30.754	-0.200	-0.200	0.000	0.000	0.000	0.000
290	A	292	HIS	0	-0.047	-0.020	29.182	-0.243	-0.243	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.879	-0.959	28.252	-9.026	-9.026	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.058	-0.023	26.418	-0.219	-0.219	0.000	0.000	0.000	0.000
293	A	295	ALA	0	0.029	0.006	24.596	-0.402	-0.402	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.003	-0.002	23.483	-0.447	-0.447	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.797	0.895	23.570	9.921	9.921	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.055	-0.035	20.534	-0.272	-0.272	0.000	0.000	0.000	0.000
297	A	299	MET	0	-0.070	-0.031	19.320	-0.422	-0.422	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.882	0.959	13.340	15.796	15.796	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.752	0.833	18.752	11.853	11.853	0.000	0.000	0.000	0.000
300	A	302	PHE	0	0.038	0.019	21.215	-0.208	-0.208	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.062	0.031	21.779	0.119	0.119	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.057	0.020	22.757	0.339	0.339	0.000	0.000	0.000	0.000
303	A	305	MET	0	-0.136	-0.023	24.420	0.139	0.139	0.000	0.000	0.000	0.000
304	A	306	ILE	0	0.057	0.021	27.136	0.022	0.022	0.000	0.000	0.000	0.000
305	A	307	SER	0	-0.032	-0.035	30.761	0.027	0.027	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.019	0.017	33.847	0.046	0.046	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.852	0.893	37.388	6.958	6.958	0.000	0.000	0.000	0.000
308	A	310	PHE	0	0.053	0.024	39.631	0.085	0.085	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.015	0.007	43.644	0.082	0.082	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.005	-0.005	46.899	0.127	0.127	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.001	-0.005	46.795	0.051	0.051	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.843	-0.935	45.352	-6.507	-6.507	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.957	-0.978	46.017	-5.818	-5.818	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.027	0.025	46.467	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	317	ALA	0	0.036	0.029	42.001	-0.103	-0.103	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.919	0.950	42.312	6.308	6.308	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.856	0.943	44.292	6.035	6.035	0.000	0.000	0.000	0.000
318	A	320	PHE	0	0.043	0.039	37.410	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	321	CYS	0	-0.055	-0.037	39.659	-0.149	-0.149	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.079	-0.044	40.535	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	323	SER	0	-0.044	-0.031	42.359	0.183	0.183	0.000	0.000	0.000	0.000
322	A	324	THR	0	-0.007	0.011	37.305	0.088	0.088	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.822	0.894	38.841	6.952	6.952	0.000	0.000	0.000	0.000
324	A	326	LEU	0	-0.059	-0.012	32.382	0.003	0.003	0.000	0.000	0.000	0.000
325	A	327	ILE	0	0.009	0.004	32.562	-0.221	-0.221	0.000	0.000	0.000	0.000
326	A	328	CYS	0	-0.030	-0.008	33.351	0.323	0.323	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.002	0.001	34.382	-0.139	-0.139	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.008	-0.008	32.883	0.068	0.068	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.912	-0.957	32.642	-8.477	-8.477	0.000	0.000	0.000	0.000
330	A	332	SER	0	-0.027	-0.026	26.715	-0.284	-0.284	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.025	-0.030	23.998	0.266	0.266	0.000	0.000	0.000	0.000
332	A	334	GLY	0	0.032	-0.003	22.682	-0.314	-0.314	0.000	0.000	0.000	0.000
333	A	335	GLY	0	0.009	0.025	21.927	-0.586	-0.586	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.020	-0.022	21.522	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.807	-0.878	23.810	-10.498	-10.498	0.000	0.000	0.000	0.000
336	A	338	SER	0	-0.002	-0.026	27.425	-0.141	-0.141	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.059	-0.009	28.736	0.240	0.240	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.009	-0.009	31.440	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.722	-0.848	33.162	-8.468	-8.468	0.000	0.000	0.000	0.000
340	A	342	HIS	1	0.888	0.894	35.942	7.078	7.078	0.000	0.000	0.000	0.000
341	A	343	PRO	0	0.013	0.009	34.749	0.126	0.126	0.000	0.000	0.000	0.000
342	A	344	ALA	0	0.003	0.008	37.043	0.005	0.005	0.000	0.000	0.000	0.000
343	A	345	THR	0	-0.012	-0.006	40.383	0.146	0.146	0.000	0.000	0.000	0.000
344	A	346	MET	0	-0.035	0.028	36.400	0.124	0.124	0.000	0.000	0.000	0.000
345	A	347	THR	0	0.012	-0.016	32.059	0.006	0.006	0.000	0.000	0.000	0.000
346	A	348	HIS	1	0.766	0.862	31.944	8.441	8.441	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.009	0.012	36.716	0.237	0.237	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.064	-0.046	36.690	0.090	0.090	0.000	0.000	0.000	0.000
349	A	351	ALA	0	0.024	0.012	37.042	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	352	ALA	0	0.015	0.030	39.188	0.067	0.067	0.000	0.000	0.000	0.000
351	A	353	GLY	0	-0.041	-0.019	42.745	0.013	0.013	0.000	0.000	0.000	0.000
352	A	354	SER	0	-0.043	-0.025	39.994	0.011	0.011	0.000	0.000	0.000	0.000
353	A	355	GLN	0	-0.023	-0.039	39.698	-0.033	-0.033	0.000	0.000	0.000	0.000
354	A	356	LEU	0	0.015	0.025	34.640	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.960	-0.958	37.779	-6.789	-6.789	0.000	0.000	0.000	0.000
356	A	358	VAL	0	0.005	-0.001	36.084	0.021	0.021	0.000	0.000	0.000	0.000
357	A	359	PRO	0	0.019	0.005	38.974	0.151	0.151	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.938	0.947	41.133	6.162	6.162	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.811	-0.849	42.366	-6.761	-6.761	0.000	0.000	0.000	0.000
360	A	362	LEU	0	0.001	0.014	35.414	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	363	VAL	0	-0.022	-0.013	36.181	0.023	0.023	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.818	0.917	29.734	9.074	9.074	0.000	0.000	0.000	0.000
363	A	365	ILE	0	0.019	-0.006	31.275	0.080	0.080	0.000	0.000	0.000	0.000
364	A	366	SER	0	-0.039	-0.023	26.150	-0.333	-0.333	0.000	0.000	0.000	0.000
365	A	367	ILE	0	0.027	0.013	26.948	0.202	0.202	0.000	0.000	0.000	0.000
366	A	368	GLY	0	0.071	0.044	25.104	-0.434	-0.434	0.000	0.000	0.000	0.000
367	A	369	ILE	0	-0.089	-0.063	20.967	-0.126	-0.126	0.000	0.000	0.000	0.000
368	A	370	GLU	-1	-0.771	-0.869	24.364	-9.705	-9.705	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.900	-0.942	27.725	-9.588	-9.588	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.013	-0.007	29.304	0.158	0.158	0.000	0.000	0.000	0.000
371	A	373	GLU	-1	-0.904	-0.961	30.946	-8.336	-8.336	0.000	0.000	0.000	0.000
372	A	374	ASP	-1	-0.897	-0.943	33.267	-7.878	-7.878	0.000	0.000	0.000	0.000
373	A	375	LEU	0	-0.042	-0.021	28.997	0.186	0.186	0.000	0.000	0.000	0.000
374	A	376	LEU	0	-0.016	-0.006	33.607	0.140	0.140	0.000	0.000	0.000	0.000
375	A	377	ALA	0	0.023	0.021	35.951	0.195	0.195	0.000	0.000	0.000	0.000
376	A	378	ASP	-1	-0.734	-0.857	36.260	-7.415	-7.415	0.000	0.000	0.000	0.000
377	A	379	VAL	0	0.015	-0.002	35.149	0.134	0.134	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.934	-0.966	38.234	-6.553	-6.553	0.000	0.000	0.000	0.000
379	A	381	GLN	0	-0.141	-0.087	40.486	0.338	0.338	0.000	0.000	0.000	0.000
380	A	382	ALA	0	0.001	-0.001	40.440	0.152	0.152	0.000	0.000	0.000	0.000
381	A	383	LEU	0	-0.034	-0.020	40.334	0.098	0.098	0.000	0.000	0.000	0.000
382	A	384	ASN	0	0.023	0.009	43.669	0.159	0.159	0.000	0.000	0.000	0.000
383	A	385	ASN	0	-0.019	0.004	45.933	0.279	0.279	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.075	-0.038	44.172	0.026	0.026	0.000	0.000	0.000	0.000
385	A	387	HIS	-1	-0.975	-0.963	48.435	-5.490	-5.490	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)