FMO DATABASE

FMODB ID: LQ6L9

Calculation Name: 1H0C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | (aminooxy)acetic acid

Ligand 3-letter code: PLP | AOA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H0C

Chain ID: A

ChEMBL ID:

UniProt ID: P21549

Base Structure: X-ray

Registration Date: 2025-09-03

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6355405.282961
FMO2-HF: Nuclear repulsion	6206017.851113
FMO2-HF: Total energy	-149387.431848
FMO2-MP2: Total energy	-149821.292255

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
39.625	41.366	0.001	-0.898	-0.844	-0.001

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.924

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	6	LEU	0	0.059	0.037	3.494	-9.493	-7.752	0.001	-0.898	-0.844	-0.001
4	A	7	LEU	0	0.010	0.001	5.814	0.553	0.553	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.007	0.013	7.653	2.822	2.822	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.022	-0.006	11.206	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.054	0.011	13.239	0.867	0.867	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.020	0.010	16.525	0.488	0.488	0.000	0.000	0.000	0.000
9	A	12	LYS	1	1.014	0.993	17.045	18.106	18.106	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.017	-0.005	21.708	0.511	0.511	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.008	-0.003	20.426	0.419	0.419	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.038	-0.005	19.594	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.940	0.980	23.907	11.650	11.650	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.025	0.008	27.751	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.004	0.007	30.665	0.014	0.014	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.021	-0.011	31.803	0.334	0.334	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.009	0.001	34.688	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.012	0.020	37.216	0.137	0.137	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.029	-0.019	40.361	0.107	0.107	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.062	0.024	40.726	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.025	0.006	44.962	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.003	-0.007	42.984	0.051	0.051	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.006	0.010	47.309	0.114	0.114	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.122	0.068	47.547	0.107	0.107	0.000	0.000	0.000	0.000
25	A	28	PRO	0	-0.023	-0.028	47.335	0.055	0.055	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.050	-0.024	45.999	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	30	PRO	0	-0.033	-0.039	40.795	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.010	0.016	44.037	0.137	0.137	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.007	0.011	44.979	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.040	0.022	41.537	0.086	0.086	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.059	0.021	46.070	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.045	0.014	47.450	-0.124	-0.124	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.780	0.855	47.240	6.076	6.076	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.001	0.005	44.444	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.044	-0.022	42.672	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.005	0.002	42.548	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.005	0.001	43.496	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.001	-0.011	40.295	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.026	-0.008	38.674	-0.277	-0.277	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.045	-0.007	39.929	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.025	0.018	34.953	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.002	0.005	33.443	0.255	0.255	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.033	0.030	37.266	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.025	0.006	37.330	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.009	-0.006	35.798	0.268	0.268	0.000	0.000	0.000	0.000
46	A	49	MET	0	0.012	0.008	38.565	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.005	-0.001	40.913	0.180	0.180	0.000	0.000	0.000	0.000
48	A	51	LYS	1	1.004	0.989	43.107	6.355	6.355	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.869	-0.932	45.028	-6.918	-6.918	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.016	0.007	41.186	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.015	-0.019	43.152	0.024	0.024	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.015	-0.010	46.759	0.102	0.102	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.003	0.001	45.051	0.074	0.074	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.068	-0.033	43.621	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.797	-0.893	47.270	-6.389	-6.389	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.752	-0.851	50.729	-6.232	-6.232	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.050	-0.024	45.716	0.044	0.044	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.782	0.896	49.491	6.427	6.427	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.904	-0.944	51.789	-5.661	-5.661	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.016	0.008	53.083	0.097	0.097	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.042	-0.040	48.486	0.050	0.050	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.032	-0.018	52.999	0.088	0.088	0.000	0.000	0.000	0.000
63	A	66	TYR	0	0.034	0.033	56.347	0.107	0.107	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.007	-0.012	53.083	0.085	0.085	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.036	-0.025	51.072	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.071	-0.030	56.957	0.178	0.178	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.064	-0.057	56.365	0.029	0.029	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.970	0.971	59.111	5.017	5.017	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.022	0.014	56.126	0.073	0.073	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.015	0.008	55.925	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.039	0.000	49.456	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.031	0.003	51.515	0.016	0.016	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.016	0.005	45.135	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.007	0.009	42.785	0.024	0.024	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.024	-0.003	40.958	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.008	-0.003	37.262	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.107	0.037	37.085	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.007	0.016	38.390	0.269	0.269	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.095	0.036	40.284	0.038	0.038	0.000	0.000	0.000	0.000
80	A	83	HIS	0	0.030	0.023	40.241	0.181	0.181	0.000	0.000	0.000	0.000
81	A	84	CYS	0	0.005	0.013	38.876	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.032	0.029	40.762	0.030	0.030	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.011	0.020	44.355	0.100	0.100	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.869	-0.949	38.831	-8.023	-8.023	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.002	0.003	42.776	0.034	0.034	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.016	0.010	43.950	0.100	0.100	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.007	-0.007	46.060	0.112	0.112	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.008	-0.010	41.614	0.061	0.061	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.050	-0.041	43.994	0.009	0.009	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.007	0.010	47.173	0.116	0.116	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.045	-0.007	48.791	0.150	0.150	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.802	-0.891	48.323	-6.487	-6.487	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.008	-0.035	46.691	0.050	0.050	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.043	0.032	49.307	0.071	0.071	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.788	-0.889	52.233	-5.930	-5.930	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.027	0.010	54.163	0.078	0.078	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.003	-0.017	49.845	0.013	0.013	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.012	-0.009	54.897	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.013	0.002	51.641	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.058	0.023	54.954	0.047	0.047	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.057	-0.020	53.270	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.052	0.014	54.457	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.021	-0.003	52.645	0.028	0.028	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.046	-0.023	44.691	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	108	TRP	0	-0.032	-0.017	44.232	-0.245	-0.245	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.096	0.051	48.964	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.000	-0.015	47.883	-0.122	-0.122	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.896	0.936	41.570	7.432	7.432	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.027	0.023	45.700	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.001	-0.001	48.337	0.019	0.019	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.838	-0.889	42.339	-7.639	-7.639	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.015	-0.025	42.271	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.012	0.000	44.323	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.911	-0.951	45.785	-6.647	-6.647	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.777	0.883	39.378	7.818	7.818	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.018	0.001	41.716	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.002	-0.021	44.137	0.125	0.125	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.021	0.029	47.243	0.035	0.035	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.741	0.853	46.816	6.731	6.731	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.020	0.011	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	HIS	1	0.890	0.944	53.162	5.648	5.648	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.062	0.024	52.515	0.039	0.039	0.000	0.000	0.000	0.000
123	A	126	MET	0	0.016	0.043	54.939	0.096	0.096	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.034	-0.019	55.909	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.791	0.907	57.348	5.225	5.225	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.872	-0.919	57.407	-5.447	-5.447	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.057	-0.046	54.943	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.023	-0.004	57.007	0.053	0.053	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.019	0.008	59.601	0.101	0.101	0.000	0.000	0.000	0.000
130	A	133	HIS	0	-0.029	-0.018	59.726	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.023	-0.030	57.704	0.028	0.028	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.033	0.006	62.896	0.040	0.040	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.028	-0.003	65.913	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.018	-0.011	67.804	0.024	0.024	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.751	-0.859	64.655	-4.996	-4.996	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.001	-0.001	62.157	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.869	-0.912	64.405	-4.605	-4.605	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.889	-0.942	66.761	-4.711	-4.711	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.003	-0.004	62.801	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.047	-0.049	61.693	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.023	-0.001	64.206	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.031	-0.014	63.986	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.016	-0.014	60.057	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.934	0.978	61.087	4.837	4.837	0.000	0.000	0.000	0.000
145	A	148	PRO	0	-0.018	0.009	57.941	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	149	VAL	0	0.021	0.011	55.258	0.051	0.051	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.038	-0.026	52.261	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.051	0.027	56.496	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.024	-0.009	50.434	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.032	0.007	54.727	0.071	0.071	0.000	0.000	0.000	0.000
151	A	154	THR	0	0.003	-0.001	52.179	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	155	HIS	0	0.019	0.043	54.562	0.003	0.003	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.084	0.023	54.766	0.107	0.107	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.793	-0.861	52.042	-6.398	-6.398	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.055	0.012	49.888	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.088	-0.055	49.462	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.005	-0.009	51.118	0.048	0.048	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.057	0.047	54.813	0.088	0.088	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.024	0.008	56.496	0.095	0.095	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.041	-0.017	57.598	-0.123	-0.123	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.013	-0.003	59.074	0.055	0.055	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.007	-0.011	60.868	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.038	0.016	58.918	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.845	-0.905	63.195	-4.866	-4.866	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.007	-0.004	66.668	0.031	0.031	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.029	-0.005	62.882	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.060	0.043	63.026	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.896	-0.953	64.019	-4.756	-4.756	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.085	-0.029	65.763	0.040	0.040	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.010	-0.008	61.854	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	174	HIS	0	0.030	-0.003	61.624	0.083	0.083	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.914	0.974	65.380	4.610	4.610	0.000	0.000	0.000	0.000
173	A	176	TYR	0	-0.077	-0.063	65.117	0.033	0.033	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.777	0.886	64.077	4.733	4.733	0.000	0.000	0.000	0.000
175	A	178	CYS	0	-0.025	0.024	59.713	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.026	-0.019	55.613	0.040	0.040	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.023	0.005	58.082	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.030	-0.012	50.397	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.017	-0.001	54.328	0.037	0.037	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.838	-0.882	49.172	-6.606	-6.606	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.084	0.002	51.728	0.132	0.132	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.089	-0.033	46.538	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.022	-0.019	49.693	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.021	0.013	51.848	0.016	0.016	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.028	0.025	51.403	0.114	0.114	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.027	0.013	54.206	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.005	0.009	56.181	0.065	0.065	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.042	-0.036	57.502	0.088	0.088	0.000	0.000	0.000	0.000
189	A	192	PRO	0	-0.017	-0.014	59.885	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.029	-0.007	56.223	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	194	TYR	0	0.002	-0.005	60.843	0.004	0.004	0.000	0.000	0.000	0.000
192	A	195	MET	0	0.004	0.019	55.526	0.030	0.030	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.796	-0.871	60.125	-5.287	-5.287	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.910	0.941	62.733	4.823	4.823	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.004	-0.003	62.291	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.015	0.016	63.537	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.011	-0.009	57.042	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.775	-0.871	57.515	-5.390	-5.390	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.026	-0.018	50.947	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.026	0.026	53.465	0.043	0.043	0.000	0.000	0.000	0.000
201	A	204	TYR	0	0.013	-0.024	47.287	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.002	-0.003	48.782	0.061	0.061	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.001	-0.017	45.483	-0.171	-0.171	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.017	-0.018	42.593	0.129	0.129	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.021	0.015	42.484	0.158	0.158	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.932	0.966	45.211	6.955	6.955	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.009	-0.007	48.676	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.017	0.024	48.789	0.083	0.083	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.040	-0.022	47.620	0.093	0.093	0.000	0.000	0.000	0.000
210	A	213	ALA	0	0.089	0.045	44.715	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.006	0.002	39.598	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.001	0.013	38.361	0.060	0.060	0.000	0.000	0.000	0.000
213	A	216	GLY	0	-0.020	-0.015	37.553	-0.195	-0.195	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.029	-0.007	38.416	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.038	-0.034	41.350	0.112	0.112	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.012	0.021	44.298	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.008	-0.009	46.969	0.033	0.033	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.003	-0.010	49.277	0.041	0.041	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.033	-0.003	48.175	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.018	0.001	54.034	0.021	0.021	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.807	-0.922	56.842	-5.564	-5.564	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.777	0.908	58.663	5.210	5.210	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.052	0.023	54.240	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.877	0.941	53.526	5.654	5.654	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.985	0.992	54.199	5.318	5.318	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.843	0.939	53.392	5.957	5.957	0.000	0.000	0.000	0.000
227	A	230	MET	0	-0.026	0.004	50.038	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	231	TYR	0	-0.071	-0.055	50.552	-0.141	-0.141	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.121	-0.076	52.658	0.070	0.070	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.818	0.915	46.935	6.753	6.753	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.912	0.947	51.118	6.012	6.012	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.044	-0.012	45.799	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.939	0.967	41.742	7.610	7.610	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.039	0.034	42.794	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	PHE	0	0.012	-0.009	39.709	-0.143	-0.143	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.008	0.012	37.686	-0.303	-0.303	0.000	0.000	0.000	0.000
237	A	240	PHE	0	0.048	0.021	35.555	0.163	0.163	0.000	0.000	0.000	0.000
238	A	241	TYR	0	-0.027	-0.032	34.512	0.055	0.055	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.013	-0.015	36.982	0.064	0.064	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.822	-0.899	40.476	-7.095	-7.095	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.021	-0.019	42.571	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.940	0.985	45.560	6.848	6.848	0.000	0.000	0.000	0.000
243	A	246	TRP	0	0.017	0.004	39.867	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.040	-0.012	40.556	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.043	0.011	44.035	0.029	0.029	0.000	0.000	0.000	0.000
246	A	249	ASN	0	0.011	0.021	45.188	-0.112	-0.112	0.000	0.000	0.000	0.000
247	A	250	PHE	0	-0.008	-0.002	40.608	0.031	0.031	0.000	0.000	0.000	0.000
248	A	251	TRP	0	0.007	-0.021	42.904	0.035	0.035	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.011	0.019	46.688	0.127	0.127	0.000	0.000	0.000	0.000
250	A	253	CYS	0	-0.102	-0.053	49.211	0.129	0.129	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.855	-0.914	49.190	-6.440	-6.440	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.861	-0.930	52.306	-5.980	-5.980	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.083	-0.050	49.555	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.004	-0.010	47.617	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	258	ARG	1	0.817	0.923	44.861	6.746	6.746	0.000	0.000	0.000	0.000
256	A	259	MET	0	-0.016	0.001	41.228	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.002	-0.011	32.748	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	261	HIS	0	0.016	0.023	37.931	0.002	0.002	0.000	0.000	0.000	0.000
259	A	262	HIS	1	0.832	0.885	34.466	8.306	8.306	0.000	0.000	0.000	0.000
260	A	263	THR	0	0.011	0.008	32.464	0.294	0.294	0.000	0.000	0.000	0.000
261	A	264	ILE	0	0.013	0.022	34.926	-0.130	-0.130	0.000	0.000	0.000	0.000
262	A	265	PRO	0	0.007	0.000	35.844	-0.156	-0.156	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.032	0.005	36.831	0.193	0.193	0.000	0.000	0.000	0.000
264	A	267	ILE	0	0.060	0.043	36.057	0.205	0.205	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.002	-0.001	37.954	0.117	0.117	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.015	-0.007	39.967	0.225	0.225	0.000	0.000	0.000	0.000
267	A	270	TYR	0	0.003	-0.014	40.223	0.247	0.247	0.000	0.000	0.000	0.000
268	A	271	SER	0	-0.014	-0.022	41.545	0.191	0.191	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.013	0.001	44.113	0.154	0.154	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.860	0.920	45.966	6.562	6.562	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.766	-0.861	47.641	-6.303	-6.303	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.083	-0.047	48.155	0.124	0.124	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.037	-0.025	49.530	0.136	0.136	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.014	0.018	51.982	0.140	0.140	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.022	0.001	51.216	0.118	0.118	0.000	0.000	0.000	0.000
276	A	279	ILE	0	-0.042	-0.019	54.147	0.122	0.122	0.000	0.000	0.000	0.000
277	A	280	ALA	0	-0.012	0.000	56.133	0.114	0.114	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.878	-0.918	56.065	-5.756	-5.756	0.000	0.000	0.000	0.000
279	A	282	GLN	0	-0.054	-0.011	57.754	0.149	0.149	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.063	0.040	59.979	0.124	0.124	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.019	-0.031	57.857	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.927	-0.960	60.904	-4.883	-4.883	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.051	-0.030	62.830	0.097	0.097	0.000	0.000	0.000	0.000
284	A	287	SER	0	0.027	0.008	57.866	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	288	TRP	0	0.004	0.007	59.385	0.023	0.023	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.856	0.920	61.978	4.828	4.828	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.034	-0.022	57.271	0.036	0.036	0.000	0.000	0.000	0.000
288	A	291	HIS	0	0.014	-0.010	55.968	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.901	0.965	60.228	4.824	4.824	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.838	-0.916	63.624	-4.785	-4.785	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.003	0.007	59.959	0.037	0.037	0.000	0.000	0.000	0.000
292	A	295	ALA	0	0.025	0.010	60.486	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	296	ALA	0	-0.012	-0.003	61.745	0.026	0.026	0.000	0.000	0.000	0.000
294	A	297	TYR	0	-0.076	-0.064	62.957	0.100	0.100	0.000	0.000	0.000	0.000
295	A	298	LEU	0	0.041	0.013	57.709	0.023	0.023	0.000	0.000	0.000	0.000
296	A	299	HIS	0	-0.031	-0.033	61.040	0.033	0.033	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.011	0.014	64.126	0.043	0.043	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.887	0.917	62.864	5.143	5.143	0.000	0.000	0.000	0.000
299	A	302	LEU	0	0.007	-0.001	58.632	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	303	GLN	0	-0.013	-0.009	62.733	0.010	0.010	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.022	-0.001	65.984	0.053	0.053	0.000	0.000	0.000	0.000
302	A	305	LEU	0	-0.067	-0.023	60.723	0.025	0.025	0.000	0.000	0.000	0.000
303	A	306	GLY	0	-0.003	0.005	64.449	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.036	-0.007	59.265	-0.023	-0.023	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.001	-0.006	62.850	0.057	0.057	0.000	0.000	0.000	0.000
306	A	309	LEU	0	-0.004	-0.007	61.123	-0.102	-0.102	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.040	-0.020	57.932	0.065	0.065	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.022	0.016	59.619	0.060	0.060	0.000	0.000	0.000	0.000
309	A	312	LYS	1	0.928	0.962	62.316	4.960	4.960	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.772	-0.898	65.775	-4.672	-4.672	0.000	0.000	0.000	0.000
311	A	314	PRO	0	-0.049	-0.035	65.644	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	315	ALA	0	0.001	0.009	65.833	-0.056	-0.056	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.010	0.014	63.294	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.834	0.936	61.264	4.903	4.903	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.019	0.008	54.458	0.022	0.022	0.000	0.000	0.000	0.000
316	A	319	PRO	0	-0.010	-0.015	58.188	-0.060	-0.060	0.000	0.000	0.000	0.000
317	A	320	THR	0	0.004	-0.016	53.860	0.008	0.008	0.000	0.000	0.000	0.000
318	A	321	VAL	0	-0.075	-0.039	51.689	-0.161	-0.161	0.000	0.000	0.000	0.000
319	A	322	THR	0	0.026	0.031	54.682	0.117	0.117	0.000	0.000	0.000	0.000
320	A	323	THR	0	-0.006	-0.028	54.582	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	324	VAL	0	-0.025	-0.003	56.382	0.131	0.131	0.000	0.000	0.000	0.000
322	A	325	ALA	0	0.006	0.000	56.808	-0.111	-0.111	0.000	0.000	0.000	0.000
323	A	326	VAL	0	-0.011	-0.002	53.898	0.008	0.008	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.002	-0.003	57.083	0.085	0.085	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.013	-0.022	59.116	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	329	GLY	0	0.036	0.037	59.226	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	330	TYR	0	-0.007	-0.029	55.770	0.033	0.033	0.000	0.000	0.000	0.000
328	A	331	ASP	-1	-0.813	-0.905	49.767	-6.499	-6.499	0.000	0.000	0.000	0.000
329	A	332	TRP	0	0.001	-0.016	45.692	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.895	0.949	43.093	7.056	7.056	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.823	-0.900	48.155	-6.503	-6.503	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.029	-0.018	50.324	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	336	VAL	0	-0.038	-0.027	46.277	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	337	SER	0	0.011	-0.010	46.071	-0.116	-0.116	0.000	0.000	0.000	0.000
335	A	338	TYR	0	-0.006	-0.005	47.127	-0.072	-0.072	0.000	0.000	0.000	0.000
336	A	339	VAL	0	-0.026	-0.016	50.160	0.061	0.061	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.015	-0.006	43.720	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	341	ASP	-1	-0.911	-0.962	44.739	-7.225	-7.225	0.000	0.000	0.000	0.000
339	A	342	HIS	1	0.782	0.887	46.684	6.512	6.512	0.000	0.000	0.000	0.000
340	A	343	PHE	0	-0.022	-0.012	49.510	0.149	0.149	0.000	0.000	0.000	0.000
341	A	344	ASP	-1	-0.888	-0.916	45.734	-6.999	-6.999	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.053	-0.031	47.044	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.885	-0.951	42.966	-7.476	-7.476	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.018	-0.014	46.951	0.154	0.154	0.000	0.000	0.000	0.000
345	A	348	MET	0	-0.026	0.014	43.885	-0.071	-0.071	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.090	0.050	47.508	0.166	0.166	0.000	0.000	0.000	0.000
347	A	350	GLY	0	0.006	0.009	49.221	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.025	-0.030	44.060	-0.180	-0.180	0.000	0.000	0.000	0.000
349	A	352	GLY	0	0.046	0.038	46.650	0.114	0.114	0.000	0.000	0.000	0.000
350	A	353	PRO	0	0.041	0.030	47.957	0.028	0.028	0.000	0.000	0.000	0.000
351	A	354	SER	0	0.032	-0.007	51.271	0.079	0.079	0.000	0.000	0.000	0.000
352	A	355	THR	0	-0.030	-0.031	46.809	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	356	GLY	0	0.000	0.002	49.838	0.062	0.062	0.000	0.000	0.000	0.000
354	A	357	LYS	1	0.891	0.953	51.465	5.936	5.936	0.000	0.000	0.000	0.000
355	A	358	VAL	0	-0.039	-0.014	52.831	0.115	0.115	0.000	0.000	0.000	0.000
356	A	359	LEU	0	0.013	0.013	51.659	-0.150	-0.150	0.000	0.000	0.000	0.000
357	A	360	ARG	1	0.756	0.846	46.683	6.728	6.728	0.000	0.000	0.000	0.000
358	A	361	ILE	0	0.049	0.031	51.369	-0.110	-0.110	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.057	-0.025	51.647	0.090	0.090	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.041	-0.015	52.661	0.011	0.011	0.000	0.000	0.000	0.000
361	A	364	LEU	0	0.013	-0.017	49.047	0.019	0.019	0.000	0.000	0.000	0.000
362	A	365	GLY	0	0.085	0.052	52.233	-0.092	-0.092	0.000	0.000	0.000	0.000
363	A	366	CYS	0	-0.037	-0.020	51.032	0.080	0.080	0.000	0.000	0.000	0.000
364	A	367	ASN	0	-0.033	-0.036	49.120	0.067	0.067	0.000	0.000	0.000	0.000
365	A	368	ALA	0	-0.029	0.002	53.290	0.047	0.047	0.000	0.000	0.000	0.000
366	A	369	THR	0	0.034	0.021	56.473	0.107	0.107	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.962	0.979	58.712	4.932	4.932	0.000	0.000	0.000	0.000
368	A	371	GLU	-1	-0.794	-0.911	58.601	-5.361	-5.361	0.000	0.000	0.000	0.000
369	A	372	ASN	0	-0.026	-0.021	53.669	-0.055	-0.055	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.012	0.012	56.641	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	374	ASP	-1	-0.819	-0.862	59.037	-5.159	-5.159	0.000	0.000	0.000	0.000
372	A	375	ARG	1	0.959	0.980	54.539	5.860	5.860	0.000	0.000	0.000	0.000
373	A	376	VAL	0	0.028	0.015	53.727	-0.039	-0.039	0.000	0.000	0.000	0.000
374	A	377	THR	0	-0.033	-0.025	55.909	0.027	0.027	0.000	0.000	0.000	0.000
375	A	378	GLU	-1	-0.879	-0.937	58.930	-5.216	-5.216	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.023	0.025	53.617	0.009	0.009	0.000	0.000	0.000	0.000
377	A	380	LEU	0	-0.010	-0.013	54.668	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	381	ARG	1	0.818	0.901	56.979	5.210	5.210	0.000	0.000	0.000	0.000
379	A	382	ALA	0	-0.003	0.004	56.429	0.045	0.045	0.000	0.000	0.000	0.000
380	A	383	ALA	0	0.034	0.006	54.347	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	384	LEU	0	-0.007	-0.013	55.885	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	GLN	0	-0.062	-0.008	59.148	0.068	0.068	0.000	0.000	0.000	0.000
383	A	386	HIS	0	0.004	0.008	55.826	-0.029	-0.029	0.000	0.000	0.000	0.000
384	A	387	CYS	0	-0.058	0.009	53.867	-0.131	-0.131	0.000	0.000	0.000	0.000
385	A	388	PRO	0	-0.004	-0.003	52.590	0.132	0.132	0.000	0.000	0.000	0.000
386	A	389	LYS	1	0.873	0.937	55.804	5.179	5.179	0.000	0.000	0.000	0.000
387	A	390	LYS	0	0.042	0.034	58.769	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)