FMO DATABASE

FMODB ID: 3Z8LL

Calculation Name: 5DLD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-diphosphate-n-acetylglucosamine | uridine-5'-diphosphate | acetate ion | 1,2-ethanediol

Ligand 3-letter code: UD1 | UDP | ACT | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DLD

Chain ID: A

ChEMBL ID:

UniProt ID: A4JLG9

Base Structure: X-ray

Registration Date: 2025-10-04

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	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6512688.462189
FMO2-HF: Nuclear repulsion	6365161.609655
FMO2-HF: Total energy	-147526.852535
FMO2-MP2: Total energy	-147958.653988

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:0:HIS)

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

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.
-204.383	-201.897	44.92	-18.001	-29.404	-0.176

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.733 / q_NPA : 0.886

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	LYS	1	0.974	0.995	2.585	34.305	37.582	3.003	-1.853	-4.427	-0.019
4	A	3	LYS	1	0.883	0.927	2.082	12.187	14.051	5.341	-2.694	-4.510	-0.027
5	A	4	ILE	0	0.010	0.013	3.277	4.949	5.009	0.049	0.158	-0.267	-0.001
29	A	28	ALA	0	0.065	0.034	4.081	-5.961	-5.323	0.001	-0.256	-0.383	-0.001
30	A	29	ASP	-1	-0.795	-0.895	1.856	-90.380	-92.106	14.949	-7.793	-5.430	-0.078
31	A	30	VAL	0	-0.032	-0.031	2.192	-10.477	-10.490	6.265	-1.934	-4.318	-0.051
32	A	31	ASP	0	0.021	0.005	2.411	-0.219	-1.855	15.283	-3.935	-9.713	-0.001
33	A	32	ALA	0	-0.043	-0.005	3.797	2.038	2.028	0.030	0.308	-0.328	0.002
90	A	89	ASP	-1	-0.848	-0.924	4.857	-33.153	-33.121	-0.001	-0.002	-0.028	0.000
6	A	5	LEU	0	0.027	0.021	6.690	-0.401	-0.401	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.011	-0.004	9.338	1.179	1.179	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.005	-0.009	12.543	0.348	0.348	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.014	-0.002	15.724	0.388	0.388	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.022	0.014	19.272	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.086	-0.075	22.622	0.503	0.503	0.000	0.000	0.000	0.000
12	A	11	ARG	1	1.018	1.014	24.391	9.194	9.194	0.000	0.000	0.000	0.000
13	A	12	PRO	0	-0.009	-0.015	25.443	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.719	-0.819	21.427	-12.509	-12.509	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.018	0.003	20.560	-0.570	-0.570	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.012	0.001	20.804	-0.533	-0.533	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.798	0.884	21.771	10.975	10.975	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.027	0.013	15.959	-0.729	-0.729	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.026	0.033	16.615	-1.136	-1.136	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.005	0.007	16.632	-1.044	-1.044	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.017	0.013	13.031	-1.072	-1.072	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.008	-0.016	12.426	-2.020	-2.020	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.900	0.941	11.651	14.076	14.076	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.017	-0.009	11.721	-1.618	-1.618	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.032	-0.025	7.811	-2.436	-2.436	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.927	0.951	7.108	19.816	19.816	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.004	0.026	7.895	-1.647	-1.647	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.797	0.879	5.753	35.567	35.567	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.827	0.915	6.707	28.282	28.282	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.022	0.011	8.973	0.311	0.311	0.000	0.000	0.000	0.000
36	A	35	CYS	0	-0.036	-0.004	12.702	0.669	0.669	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.027	0.023	14.939	0.228	0.228	0.000	0.000	0.000	0.000
38	A	37	THR	0	0.012	-0.028	18.608	0.270	0.270	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.025	0.019	21.093	0.465	0.465	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.037	0.032	23.875	0.226	0.226	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.039	-0.036	25.973	0.364	0.364	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.852	0.872	23.127	11.369	11.369	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.064	0.031	27.476	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.025	-0.016	29.130	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.006	0.010	21.564	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.751	-0.865	24.618	-11.744	-11.744	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.034	-0.022	25.538	-0.303	-0.303	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.061	-0.022	22.527	0.029	0.029	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.026	-0.018	19.387	-0.375	-0.375	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.028	-0.029	21.167	-0.322	-0.322	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.018	0.007	23.526	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.054	-0.045	19.480	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.931	-0.944	18.638	-16.356	-16.356	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.078	-0.038	15.587	-1.219	-1.219	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.888	-0.949	16.182	-15.211	-15.211	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.086	-0.055	15.277	-1.184	-1.184	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.822	-0.896	10.501	-23.382	-23.382	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.053	-0.066	10.557	0.013	0.013	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.770	-0.877	15.812	-12.535	-12.535	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.060	-0.027	18.130	0.211	0.211	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.915	-0.954	21.495	-9.950	-9.950	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.015	0.003	23.331	0.508	0.508	0.000	0.000	0.000	0.000
63	A	62	MET	0	-0.045	0.016	26.586	0.365	0.365	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.844	0.907	28.790	9.691	9.691	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.007	-0.008	32.890	0.125	0.125	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.010	0.002	36.239	0.106	0.106	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.048	0.006	29.829	0.031	0.031	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.007	-0.030	34.530	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.004	-0.012	31.753	-0.234	-0.234	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.041	0.034	30.832	-0.277	-0.277	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.811	-0.877	30.820	-8.520	-8.520	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.001	0.005	26.643	-0.255	-0.255	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.006	-0.023	26.425	-0.412	-0.412	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.043	-0.042	26.096	-0.272	-0.272	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.026	0.020	26.411	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.001	-0.003	20.921	-0.375	-0.375	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.047	-0.025	21.811	-0.392	-0.392	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.038	-0.012	22.639	-0.335	-0.335	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.004	0.011	21.594	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.005	-0.008	15.757	-0.510	-0.510	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.010	0.006	16.477	-0.707	-0.707	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.040	0.014	16.502	-0.528	-0.528	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.023	0.011	12.511	-0.565	-0.565	0.000	0.000	0.000	0.000
84	A	83	PHE	0	-0.009	-0.023	12.124	-1.171	-1.171	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.835	-0.910	12.250	-14.918	-14.918	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.904	-0.917	11.578	-18.596	-18.596	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.012	0.012	5.584	-0.839	-0.839	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.809	0.918	7.302	14.957	14.957	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.001	0.008	6.383	-1.729	-1.729	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.054	-0.032	7.825	1.412	1.412	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.002	0.010	9.326	-1.216	-1.216	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.022	-0.007	11.286	0.734	0.734	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.034	0.017	13.851	0.274	0.274	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.060	0.017	17.482	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.014	0.029	20.459	0.372	0.372	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.831	-0.913	24.176	-10.244	-10.244	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.014	-0.007	24.598	0.476	0.476	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.012	-0.013	25.745	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.043	0.016	20.866	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	100	THR	0	-0.002	-0.007	21.278	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.004	0.026	21.937	-0.270	-0.270	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.005	-0.002	23.463	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.017	0.006	16.996	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	104	SER	0	0.005	-0.015	18.826	-0.608	-0.608	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.027	-0.014	20.228	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.016	0.011	19.258	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.014	-0.005	15.920	-0.208	-0.208	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.021	0.011	17.419	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.043	-0.036	20.113	0.178	0.178	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.788	0.872	14.859	14.583	14.583	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.054	-0.019	16.909	-0.380	-0.380	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.011	0.022	10.962	-0.589	-0.589	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.010	0.002	12.098	0.535	0.535	0.000	0.000	0.000	0.000
115	A	114	ILE	0	0.034	0.029	13.308	-0.860	-0.860	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.014	-0.002	14.754	0.241	0.241	0.000	0.000	0.000	0.000
117	A	116	HIS	1	0.783	0.886	15.806	12.434	12.434	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.048	0.010	16.805	0.216	0.216	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.782	-0.867	19.531	-10.976	-10.976	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.039	-0.013	22.341	0.390	0.390	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.036	-0.012	24.187	0.149	0.149	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.014	0.004	27.816	0.361	0.361	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.696	0.785	27.867	9.874	9.874	0.000	0.000	0.000	0.000
124	A	123	SER	0	0.015	-0.019	33.294	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.040	-0.012	36.247	0.218	0.218	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.869	-0.939	38.025	-7.130	-7.130	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.063	-0.030	34.083	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.037	-0.031	36.947	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.009	0.028	38.545	0.016	0.016	0.000	0.000	0.000	0.000
130	A	129	PRO	0	-0.029	0.008	33.872	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	130	TRP	0	-0.007	0.017	35.315	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.008	-0.024	31.513	0.086	0.086	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.784	-0.902	30.478	-9.014	-9.014	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.717	-0.849	30.291	-9.150	-9.150	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.019	-0.024	30.899	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	135	ASN	0	-0.065	-0.036	26.971	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.764	0.875	26.177	8.933	8.933	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.971	0.997	26.544	8.380	8.380	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.017	-0.009	25.822	-0.119	-0.119	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.007	-0.013	21.350	-0.359	-0.359	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.739	-0.844	22.679	-11.982	-11.982	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.018	0.011	24.349	-0.210	-0.210	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.027	-0.004	21.152	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.051	-0.034	19.345	-0.697	-0.697	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.020	-0.011	16.252	0.235	0.235	0.000	0.000	0.000	0.000
146	A	145	TRP	0	-0.014	0.008	12.627	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	146	HIS	1	0.776	0.879	18.174	12.833	12.833	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.042	0.014	14.912	0.035	0.035	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.034	0.023	20.548	0.250	0.250	0.000	0.000	0.000	0.000
150	A	149	PRO	0	-0.008	0.003	24.297	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.050	-0.003	25.922	0.094	0.094	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.003	-0.012	28.784	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	152	GLN	0	0.053	0.037	30.788	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.025	0.022	28.175	0.066	0.066	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.859	0.890	27.350	9.813	9.813	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.821	-0.891	28.564	-9.365	-9.365	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.049	-0.029	31.016	0.395	0.395	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.013	0.027	25.287	0.055	0.055	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.044	-0.017	28.544	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.094	-0.052	31.041	0.253	0.253	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.827	-0.882	30.124	-9.403	-9.403	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.011	0.005	31.208	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.030	-0.009	24.960	-0.231	-0.231	0.000	0.000	0.000	0.000
164	A	163	PRO	0	0.004	-0.006	24.919	0.061	0.061	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.072	0.019	25.161	-0.437	-0.437	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.020	-0.005	23.252	-0.247	-0.247	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.028	-0.016	20.525	-0.549	-0.549	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.050	-0.031	21.182	-0.315	-0.315	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.021	0.018	18.913	0.155	0.155	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.055	-0.004	22.046	0.045	0.045	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.020	-0.020	19.279	-0.170	-0.170	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.055	0.042	22.414	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	172	ASN	0	-0.064	-0.067	23.113	-0.847	-0.847	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.009	-0.009	18.556	0.384	0.384	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.015	-0.006	21.886	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.022	0.001	25.003	0.260	0.260	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.712	-0.840	20.211	-14.465	-14.465	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.016	-0.009	22.812	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.010	0.000	23.833	0.219	0.219	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.022	-0.023	25.461	0.444	0.444	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.834	-0.893	21.890	-13.835	-13.835	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.014	-0.007	24.702	0.207	0.207	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.812	0.891	27.359	9.817	9.817	0.000	0.000	0.000	0.000
184	A	183	HIS	-1	-0.896	-0.930	26.481	-11.138	-11.138	0.000	0.000	0.000	0.000
185	A	184	MET	0	-0.016	-0.005	23.780	0.380	0.380	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.039	-0.014	28.606	0.302	0.302	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.852	-0.891	31.803	-9.225	-9.225	0.000	0.000	0.000	0.000
188	A	187	ARG	0	-0.056	-0.051	29.707	0.475	0.475	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.848	-0.912	31.223	-9.536	-9.536	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.876	-0.944	33.175	-8.185	-8.185	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.139	-0.080	35.295	0.290	0.290	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.013	0.016	29.927	0.189	0.189	0.000	0.000	0.000	0.000
193	A	192	SER	0	0.012	-0.022	34.147	0.125	0.125	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.856	0.935	36.276	8.146	8.146	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.850	-0.889	34.693	-8.624	-8.624	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.043	0.011	33.492	0.166	0.166	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.021	-0.006	36.723	0.149	0.149	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.033	-0.013	40.229	0.195	0.195	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.688	0.807	32.358	9.234	9.234	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.020	0.002	37.611	0.084	0.084	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.001	0.002	43.069	0.120	0.120	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.015	-0.005	43.386	0.145	0.145	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.038	-0.015	43.175	0.092	0.092	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.792	-0.873	47.499	-5.991	-5.991	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.065	-0.040	48.307	-0.104	-0.104	0.000	0.000	0.000	0.000
206	A	205	THR	0	-0.093	-0.065	49.336	0.013	0.013	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.026	0.032	50.922	0.060	0.060	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.852	0.923	49.373	5.776	5.776	0.000	0.000	0.000	0.000
209	A	208	MET	0	0.028	0.031	41.387	0.057	0.057	0.000	0.000	0.000	0.000
210	A	209	VAL	0	-0.013	0.000	45.126	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.031	0.003	37.718	0.011	0.011	0.000	0.000	0.000	0.000
212	A	211	ILE	0	0.015	0.005	41.845	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.031	-0.017	36.346	-0.242	-0.242	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.054	0.020	39.353	0.102	0.102	0.000	0.000	0.000	0.000
215	A	214	HIS	0	-0.127	-0.081	33.705	-0.284	-0.284	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.826	0.899	32.920	8.517	8.517	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.945	0.973	33.086	8.593	8.593	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.825	-0.933	37.901	-7.769	-7.769	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.006	-0.002	40.700	0.206	0.206	0.000	0.000	0.000	0.000
220	A	219	PHE	0	-0.009	-0.011	37.457	0.056	0.056	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.020	0.014	43.392	0.097	0.097	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.766	-0.844	47.024	-5.799	-5.799	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.006	0.002	45.713	0.060	0.060	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.050	0.016	42.438	0.014	0.014	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.852	0.903	46.317	5.774	5.774	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.025	-0.022	49.938	0.152	0.152	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.032	0.012	43.405	0.043	0.043	0.000	0.000	0.000	0.000
228	A	227	CYS	0	-0.045	-0.015	47.495	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	228	GLU	-1	-0.804	-0.909	49.569	-5.646	-5.646	0.000	0.000	0.000	0.000
230	A	229	ALA	0	-0.005	0.016	50.133	0.096	0.096	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.006	-0.005	45.832	0.033	0.033	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.799	0.892	50.351	5.650	5.650	0.000	0.000	0.000	0.000
233	A	232	THR	0	-0.024	-0.019	53.566	0.112	0.112	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.048	-0.025	50.188	0.073	0.073	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.003	0.008	52.167	0.041	0.041	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.101	-0.072	53.856	0.142	0.142	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.786	0.878	56.551	5.484	5.484	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.041	-0.046	54.086	0.050	0.050	0.000	0.000	0.000	0.000
239	A	238	ARG	1	0.819	0.885	54.733	5.451	5.451	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.900	-0.945	56.031	-5.671	-5.671	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.031	-0.007	51.192	-0.086	-0.086	0.000	0.000	0.000	0.000
242	A	241	GLN	0	-0.011	-0.015	48.485	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	242	PHE	0	0.009	0.003	47.104	-0.150	-0.150	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.028	0.013	41.851	0.023	0.023	0.000	0.000	0.000	0.000
245	A	244	TYR	0	0.021	-0.003	40.419	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.022	-0.008	37.291	0.028	0.028	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.001	0.017	38.449	-0.110	-0.110	0.000	0.000	0.000	0.000
248	A	247	HIS	0	-0.001	-0.011	32.860	-0.165	-0.165	0.000	0.000	0.000	0.000
249	A	248	LEU	0	0.039	0.002	33.131	0.165	0.165	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.010	0.007	35.715	0.208	0.208	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.069	0.030	37.239	0.110	0.110	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.069	-0.051	39.206	0.295	0.295	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.023	-0.009	39.059	0.079	0.079	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.787	0.867	39.355	7.654	7.654	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.851	-0.931	42.171	-6.815	-6.815	0.000	0.000	0.000	0.000
256	A	255	PRO	0	-0.037	-0.008	44.434	0.148	0.148	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.032	0.014	44.426	0.119	0.119	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.005	-0.008	44.217	0.092	0.092	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.032	-0.019	47.718	0.122	0.122	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.051	-0.019	49.759	0.140	0.140	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.026	-0.024	46.903	0.092	0.092	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.051	0.031	50.428	0.017	0.017	0.000	0.000	0.000	0.000
263	A	262	GLY	0	-0.020	0.005	51.143	0.051	0.051	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.770	-0.863	52.553	-5.463	-5.463	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.015	0.001	52.678	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	265	ASN	0	-0.031	0.000	51.994	0.011	0.011	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.005	-0.011	47.707	-0.102	-0.102	0.000	0.000	0.000	0.000
268	A	267	TYR	0	0.011	0.016	45.940	0.026	0.026	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.020	0.022	44.284	-0.213	-0.213	0.000	0.000	0.000	0.000
270	A	269	ILE	0	-0.007	0.008	39.923	0.038	0.038	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.698	-0.823	37.651	-7.836	-7.836	0.000	0.000	0.000	0.000
272	A	271	PRO	0	-0.056	-0.019	33.664	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	272	GLN	0	-0.028	-0.031	34.493	-0.194	-0.194	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.805	-0.878	29.318	-10.331	-10.331	0.000	0.000	0.000	0.000
275	A	274	TYR	0	-0.040	-0.060	26.134	0.148	0.148	0.000	0.000	0.000	0.000
276	A	275	LEU	0	0.080	0.044	28.891	0.168	0.168	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.047	0.018	30.363	0.253	0.253	0.000	0.000	0.000	0.000
278	A	277	PHE	0	-0.025	-0.023	32.458	0.324	0.324	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.062	0.031	29.779	0.266	0.266	0.000	0.000	0.000	0.000
280	A	279	TYR	0	0.031	0.035	33.128	0.296	0.296	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.024	-0.017	35.836	0.256	0.256	0.000	0.000	0.000	0.000
282	A	281	MET	0	-0.018	-0.008	32.234	0.272	0.272	0.000	0.000	0.000	0.000
283	A	282	SER	0	-0.003	0.000	35.498	0.166	0.166	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.858	0.918	38.108	7.192	7.192	0.000	0.000	0.000	0.000
285	A	284	SER	0	-0.096	-0.036	40.394	0.235	0.235	0.000	0.000	0.000	0.000
286	A	285	HIS	0	0.004	0.013	42.659	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	286	PHE	0	0.012	0.003	43.538	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.020	0.009	37.881	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.006	0.010	41.929	0.088	0.088	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.001	-0.018	37.407	-0.195	-0.195	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.724	-0.836	37.928	-7.851	-7.851	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.012	-0.012	32.946	-0.258	-0.258	0.000	0.000	0.000	0.000
293	A	292	GLY	0	0.028	0.008	31.853	0.044	0.044	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.009	0.008	29.872	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	294	ILE	0	0.055	0.024	30.575	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	295	GLN	0	-0.008	-0.015	33.838	0.164	0.164	0.000	0.000	0.000	0.000
297	A	296	GLU	-1	-0.787	-0.873	28.727	-10.506	-10.506	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.840	-0.917	29.348	-10.230	-10.230	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.029	0.015	32.472	0.090	0.090	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.002	-0.011	35.254	0.125	0.125	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.006	0.012	32.396	0.099	0.099	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.042	-0.014	33.337	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	302	GLY	0	-0.011	-0.008	36.328	0.188	0.188	0.000	0.000	0.000	0.000
304	A	303	LYS	1	0.821	0.913	39.042	7.900	7.900	0.000	0.000	0.000	0.000
305	A	304	PRO	0	0.007	0.006	40.478	-0.091	-0.091	0.000	0.000	0.000	0.000
306	A	305	VAL	0	-0.018	-0.012	38.230	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.020	-0.006	41.668	0.085	0.085	0.000	0.000	0.000	0.000
308	A	307	VAL	0	0.027	-0.006	39.313	-0.087	-0.087	0.000	0.000	0.000	0.000
309	A	308	THR	0	-0.012	0.002	41.767	0.118	0.118	0.000	0.000	0.000	0.000
310	A	309	ARG	1	0.807	0.865	35.078	8.193	8.193	0.000	0.000	0.000	0.000
311	A	310	ASP	-1	-0.863	-0.933	42.339	-6.600	-6.600	0.000	0.000	0.000	0.000
312	A	311	THR	0	-0.049	-0.017	39.478	0.029	0.029	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.016	-0.006	36.665	-0.161	-0.161	0.000	0.000	0.000	0.000
314	A	313	GLU	-1	-0.725	-0.812	31.932	-8.788	-8.788	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.759	0.864	28.532	9.630	9.630	0.000	0.000	0.000	0.000
316	A	315	PRO	0	0.011	0.005	34.613	0.236	0.236	0.000	0.000	0.000	0.000
317	A	316	GLU	-1	-0.855	-0.946	33.310	-8.901	-8.901	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.047	0.025	36.606	0.154	0.154	0.000	0.000	0.000	0.000
319	A	318	ILE	0	-0.012	0.002	38.306	0.168	0.168	0.000	0.000	0.000	0.000
320	A	319	ARG	1	0.901	0.950	37.628	8.026	8.026	0.000	0.000	0.000	0.000
321	A	320	ALA	0	-0.022	-0.010	39.877	0.127	0.127	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.004	0.013	41.893	0.095	0.095	0.000	0.000	0.000	0.000
323	A	322	THR	0	-0.020	-0.012	39.884	0.097	0.097	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.008	-0.003	39.776	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	324	ARG	1	0.860	0.903	41.880	6.487	6.487	0.000	0.000	0.000	0.000
326	A	325	LEU	0	-0.017	0.002	40.976	-0.095	-0.095	0.000	0.000	0.000	0.000
327	A	326	VAL	0	-0.013	-0.020	44.465	0.162	0.162	0.000	0.000	0.000	0.000
328	A	327	GLY	0	0.043	0.032	45.558	0.127	0.127	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.020	-0.033	45.529	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	329	ASP	-1	-0.857	-0.916	48.071	-5.701	-5.701	0.000	0.000	0.000	0.000
331	A	330	PRO	0	0.048	0.013	51.407	-0.075	-0.075	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.877	-0.944	53.081	-5.526	-5.526	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.101	-0.050	50.003	0.044	0.044	0.000	0.000	0.000	0.000
334	A	333	ILE	0	0.006	0.007	47.733	-0.053	-0.053	0.000	0.000	0.000	0.000
335	A	334	VAL	0	0.020	0.006	50.396	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	335	ARG	1	0.917	0.986	53.384	5.661	5.661	0.000	0.000	0.000	0.000
337	A	336	GLU	-1	-0.818	-0.903	49.441	-6.167	-6.167	0.000	0.000	0.000	0.000
338	A	337	ALA	0	0.030	0.012	49.391	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	338	SER	0	-0.022	-0.028	50.673	0.029	0.029	0.000	0.000	0.000	0.000
340	A	339	ARG	1	0.838	0.936	49.629	6.206	6.206	0.000	0.000	0.000	0.000
341	A	340	LEU	0	0.005	-0.002	47.187	0.016	0.016	0.000	0.000	0.000	0.000
342	A	341	PHE	0	0.008	0.013	50.265	-0.076	-0.076	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.788	-0.843	53.420	-5.452	-5.452	0.000	0.000	0.000	0.000
344	A	343	SER	0	-0.048	-0.020	55.064	0.074	0.074	0.000	0.000	0.000	0.000
345	A	344	ALA	0	0.072	0.033	53.278	-0.107	-0.107	0.000	0.000	0.000	0.000
346	A	345	SER	0	-0.009	-0.002	52.704	-0.103	-0.103	0.000	0.000	0.000	0.000
347	A	346	ALA	0	-0.028	-0.026	52.687	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	347	TYR	0	-0.043	-0.032	45.395	-0.107	-0.107	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.869	-0.945	48.218	-6.525	-6.525	0.000	0.000	0.000	0.000
350	A	349	GLU	-1	-0.947	-0.943	48.145	-6.460	-6.460	0.000	0.000	0.000	0.000
351	A	350	MET	0	-0.077	-0.029	44.713	0.003	0.003	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.001	0.008	43.914	-0.183	-0.183	0.000	0.000	0.000	0.000
353	A	352	ARG	1	0.824	0.900	42.924	6.660	6.660	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.041	0.018	37.640	-0.097	-0.097	0.000	0.000	0.000	0.000
355	A	354	SER	0	-0.062	-0.029	37.274	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	355	ASN	0	0.044	-0.002	29.867	-0.173	-0.173	0.000	0.000	0.000	0.000
357	A	356	PRO	0	-0.047	-0.008	31.877	-0.062	-0.062	0.000	0.000	0.000	0.000
358	A	357	TYR	0	-0.026	-0.016	27.725	-0.203	-0.203	0.000	0.000	0.000	0.000
359	A	358	GLY	0	0.049	0.020	26.530	-0.511	-0.511	0.000	0.000	0.000	0.000
360	A	359	ASP	-1	-0.796	-0.885	24.673	-12.592	-12.592	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.034	0.031	24.549	0.259	0.259	0.000	0.000	0.000	0.000
362	A	361	HIS	0	-0.052	-0.029	20.444	0.166	0.166	0.000	0.000	0.000	0.000
363	A	362	ALA	0	-0.034	-0.027	20.299	-0.422	-0.422	0.000	0.000	0.000	0.000
364	A	363	SER	0	-0.016	-0.044	15.953	-0.686	-0.686	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.824	-0.908	15.310	-18.010	-18.010	0.000	0.000	0.000	0.000
366	A	365	ARG	1	0.761	0.859	15.735	12.892	12.892	0.000	0.000	0.000	0.000
367	A	366	ILE	0	-0.016	-0.003	13.733	-0.344	-0.344	0.000	0.000	0.000	0.000
368	A	367	VAL	0	0.008	-0.010	10.330	-1.269	-1.269	0.000	0.000	0.000	0.000
369	A	368	HIS	0	-0.013	0.007	11.628	-1.371	-1.371	0.000	0.000	0.000	0.000
370	A	369	ALA	0	-0.020	-0.008	13.605	-0.720	-0.720	0.000	0.000	0.000	0.000
371	A	370	LEU	0	-0.022	-0.001	10.025	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	371	MET	0	-0.107	-0.052	5.859	-2.761	-2.761	0.000	0.000	0.000	0.000
373	A	372	HIS	0	-0.045	-0.011	10.367	-0.791	-0.791	0.000	0.000	0.000	0.000
374	A	388	ALA	1	0.778	0.890	39.140	7.831	7.831	0.000	0.000	0.000	0.000
375	A	389	GLU	-1	-0.802	-0.896	38.085	-8.128	-8.128	0.000	0.000	0.000	0.000
376	A	390	LEU	0	-0.001	-0.003	41.637	0.141	0.141	0.000	0.000	0.000	0.000
377	A	391	PRO	0	-0.040	-0.030	44.432	-0.078	-0.078	0.000	0.000	0.000	0.000
378	A	392	LEU	0	-0.068	-0.028	42.227	0.075	0.075	0.000	0.000	0.000	0.000
379	A	393	ASN	-1	-0.924	-0.955	46.816	-6.077	-6.077	0.000	0.000	0.000	0.000

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