FMO DATABASE

FMODB ID: NZ47Q

Calculation Name: 1ZOR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZOR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0N2

Base Structure: X-ray

Registration Date: 2025-10-03

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	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6969554.831656
FMO2-HF: Nuclear repulsion	6809830.348886
FMO2-HF: Total energy	-159724.482771
FMO2-MP2: Total energy	-160188.159617

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-43.822	-38.732	2.27	-2.243	-5.114	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.899

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.862	0.927	2.750	29.031	32.238	0.815	-1.797	-2.224	-0.018
4	A	4	VAL	0	0.050	0.037	4.124	2.555	2.760	-0.001	-0.015	-0.188	0.000
34	A	34	TYR	0	-0.014	-0.031	3.242	-3.580	-3.108	0.040	-0.093	-0.419	0.001
35	A	35	LEU	0	0.001	0.017	4.993	-1.942	-1.885	-0.001	-0.002	-0.053	0.000
399	A	399	LEU	-1	-0.898	-0.920	2.304	-33.525	-32.376	1.417	-0.336	-2.230	-0.004
5	A	5	LYS	1	0.834	0.905	6.105	23.840	23.840	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	-0.005	9.761	1.579	1.579	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.918	0.971	12.371	14.884	14.884	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.085	-0.063	15.535	0.400	0.400	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.016	17.059	-0.525	-0.525	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.007	0.025	15.688	0.411	0.411	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.045	-0.016	19.276	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.753	-0.860	19.509	-14.423	-14.423	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.009	-0.003	21.861	0.368	0.368	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.753	-0.854	23.723	-12.545	-12.545	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.014	-0.013	24.992	0.457	0.457	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.796	-0.883	27.687	-9.319	-9.319	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.782	-0.859	28.774	-8.840	-8.840	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.007	0.009	25.916	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.001	0.017	25.267	-0.397	-0.397	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.848	0.884	23.857	10.656	10.656	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.029	-0.006	23.303	-0.502	-0.502	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.031	-0.008	21.176	-0.585	-0.585	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.012	0.001	19.428	-0.804	-0.804	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.846	0.904	18.485	14.001	14.001	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.021	-0.005	17.553	-0.676	-0.676	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.016	0.016	14.681	-1.028	-1.028	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.850	0.911	13.582	13.552	13.552	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.843	-0.906	13.009	-17.640	-17.640	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.812	0.885	12.196	15.883	15.883	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.001	9.948	-1.782	-1.782	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.009	0.019	9.195	-1.008	-1.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.002	8.996	-1.975	-1.975	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.073	-0.027	6.999	-1.711	-1.711	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.882	-0.917	7.803	-23.902	-23.902	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.033	0.000	10.027	1.148	1.148	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.029	-0.004	12.927	0.959	0.959	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.015	0.005	15.402	0.418	0.418	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.021	-0.018	18.566	0.310	0.310	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.100	-0.068	21.801	0.432	0.432	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.029	0.001	23.409	0.439	0.439	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.782	-0.851	26.652	-10.700	-10.700	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.021	0.008	28.064	0.434	0.434	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.063	0.031	29.758	0.259	0.259	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.072	-0.055	31.104	0.188	0.188	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.823	0.901	34.711	7.992	7.992	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.936	0.987	31.252	9.638	9.638	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.835	0.923	33.149	8.924	8.924	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.757	-0.851	36.035	-7.324	-7.324	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.870	-0.933	35.418	-8.742	-8.742	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.031	-0.035	35.236	0.159	0.159	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.860	-0.926	38.457	-7.152	-7.152	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.864	-0.937	36.840	-8.072	-8.072	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.043	-0.025	37.009	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.021	30.060	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.010	-0.042	32.306	-0.383	-0.383	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.026	-0.020	33.076	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.981	-0.983	31.825	-9.159	-9.159	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.044	0.022	28.728	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.019	0.013	28.909	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.910	0.955	30.927	8.400	8.400	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.011	0.003	26.567	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.020	0.001	25.679	-0.267	-0.267	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.913	0.961	27.005	8.464	8.464	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.861	0.947	27.701	10.686	10.686	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.016	-0.008	22.947	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.032	0.032	23.615	-0.427	-0.427	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.010	0.006	19.717	0.127	0.127	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.007	0.007	22.218	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.017	-0.003	18.427	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.839	0.910	21.583	10.009	10.009	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.011	0.023	23.741	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.019	24.854	0.415	0.415	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.038	0.007	28.163	-0.172	-0.172	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.062	-0.032	31.123	0.212	0.212	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.057	0.031	34.707	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.056	-0.014	37.503	0.056	0.056	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.772	-0.880	40.322	-6.982	-6.982	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.040	-0.008	43.632	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.882	43.007	-7.113	-7.113	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.765	0.827	35.347	8.038	8.038	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.006	0.003	41.572	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.961	0.990	43.877	6.391	6.391	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.798	-0.850	38.471	-7.913	-7.913	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.018	-0.020	35.233	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.021	-0.012	40.459	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.056	-0.016	39.203	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.826	0.905	42.034	7.562	7.562	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.916	0.956	43.959	6.918	6.918	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.017	0.019	43.138	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.048	-0.027	39.601	0.122	0.122	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.984	0.988	39.961	6.854	6.854	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.017	-0.002	36.154	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.069	0.026	32.266	0.065	0.065	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.059	0.025	30.114	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.059	-0.019	33.334	0.070	0.070	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	-0.006	35.894	0.109	0.109	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.013	0.003	29.920	0.115	0.115	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.935	0.970	33.589	8.075	8.075	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.015	-0.003	34.544	0.063	0.063	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.037	-0.017	33.438	0.053	0.053	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.035	-0.024	29.951	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.852	-0.896	34.129	-7.568	-7.568	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.029	0.019	33.526	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.041	-0.019	33.697	0.267	0.267	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.015	-0.014	30.441	-0.240	-0.240	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.007	-0.006	29.341	0.317	0.317	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.891	0.944	28.946	8.627	8.627	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.926	0.930	23.326	11.226	11.226	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.025	0.015	26.335	-0.350	-0.350	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.002	-0.003	20.972	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.041	-0.007	24.275	0.309	0.309	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.038	0.008	22.368	-0.419	-0.419	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.932	0.978	24.538	10.326	10.326	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.032	-0.033	24.919	0.203	0.203	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	-0.008	26.161	0.131	0.131	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.004	0.016	28.612	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.001	0.007	30.963	0.060	0.060	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.009	0.006	33.219	0.156	0.156	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.044	-0.006	36.500	0.252	0.252	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.971	0.967	36.631	6.686	6.686	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.854	0.918	36.969	6.675	6.675	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.004	0.004	33.634	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.893	0.939	31.678	8.036	8.036	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.880	0.936	29.336	8.192	8.192	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.040	0.010	26.286	0.270	0.270	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.019	0.013	29.509	0.115	0.115	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.044	-0.014	29.101	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.022	-0.006	31.707	0.274	0.274	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.055	0.025	33.363	-0.231	-0.231	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.766	0.890	35.015	7.516	7.516	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.033	0.005	37.437	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.053	-0.022	37.796	0.158	0.158	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.054	-0.054	39.717	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.039	0.031	42.886	0.051	0.051	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.768	-0.894	46.492	-6.359	-6.359	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.047	0.005	47.971	0.024	0.024	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.102	-0.072	43.743	0.074	0.074	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.084	-0.043	46.303	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.006	0.019	49.413	0.082	0.082	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.043	-0.014	52.822	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.912	-0.965	54.507	-5.498	-5.498	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.012	-0.007	58.214	0.030	0.030	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.963	0.978	61.723	4.772	4.772	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.013	-0.003	64.139	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.978	-0.987	67.354	-4.391	-4.391	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.038	0.016	69.959	0.035	0.035	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.006	-0.001	72.356	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.023	0.001	71.222	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.949	-0.970	71.355	-4.154	-4.154	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.007	-0.002	65.085	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.901	-0.961	66.979	-4.386	-4.386	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.023	-0.006	59.794	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.012	-0.014	63.947	0.039	0.039	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.009	0.007	61.016	-0.078	-0.078	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.961	0.953	62.969	4.853	4.853	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.017	-0.008	63.260	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.957	0.999	63.250	4.746	4.746	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.921	-0.967	64.708	-4.618	-4.618	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.030	-0.018	65.294	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.980	0.985	62.733	4.875	4.875	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.029	0.021	66.255	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.037	-0.011	62.907	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.041	0.022	66.514	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.052	-0.022	62.843	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.018	-0.021	65.488	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.960	0.991	67.944	4.044	4.044	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.015	-0.007	65.180	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.978	-0.990	71.278	-3.955	-3.955	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.073	0.035	72.492	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.004	-0.010	68.861	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.014	-0.013	65.651	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.056	-0.022	60.122	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.011	0.008	61.233	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	MET	0	0.018	0.013	54.007	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.013	0.002	57.329	0.046	0.046	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.008	0.005	51.734	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.002	0.010	49.888	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.044	0.007	45.516	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.021	-0.009	47.015	0.121	0.121	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.796	-0.880	46.845	-6.195	-6.195	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.900	0.942	40.636	7.115	7.115	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.018	0.026	42.653	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.018	0.016	42.007	-0.155	-0.155	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.714	0.822	42.404	6.224	6.224	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.016	-0.037	38.754	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.020	0.019	37.702	-0.228	-0.228	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.049	0.030	37.588	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.041	-0.045	37.273	-0.233	-0.233	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.013	-0.014	33.687	-0.275	-0.275	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.069	-0.036	33.007	-0.254	-0.254	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.003	0.004	33.797	-0.176	-0.176	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.066	-0.035	30.934	-0.127	-0.127	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.031	-0.024	27.119	-0.341	-0.341	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.014	0.000	29.093	-0.264	-0.264	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.026	0.015	30.104	-0.141	-0.141	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.028	0.001	24.811	-0.285	-0.285	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.831	-0.908	24.292	-11.052	-11.052	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.809	0.917	26.566	10.063	10.063	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.011	0.010	29.052	0.088	0.088	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.836	-0.925	31.707	-7.576	-7.576	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.008	0.000	35.344	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.021	-0.022	37.336	0.295	0.295	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.017	0.000	39.712	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.007	-0.001	42.332	0.120	0.120	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.014	0.006	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.882	0.932	48.522	5.592	5.592	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.760	-0.842	51.935	-5.568	-5.568	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.000	-0.004	53.762	0.110	0.110	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.022	-0.009	56.018	0.120	0.120	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.017	0.012	53.920	0.104	0.104	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.907	0.930	55.216	4.955	4.955	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.009	0.012	56.792	0.028	0.028	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.036	-0.040	49.848	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.057	0.012	49.944	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.003	0.011	50.578	-0.102	-0.102	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.056	0.031	50.529	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.009	45.468	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.846	0.926	46.692	5.572	5.572	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.914	-0.955	47.541	-5.797	-5.797	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.009	0.003	45.140	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.012	-0.017	38.878	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.052	-0.036	43.655	-0.127	-0.127	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.797	-0.882	45.563	-6.136	-6.136	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.832	-0.891	41.065	-6.955	-6.955	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.017	-0.007	40.545	-0.169	-0.169	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.867	-0.924	42.149	-6.392	-6.392	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.768	0.863	43.031	6.724	6.724	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.855	0.925	36.686	7.712	7.712	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.897	0.949	39.039	6.547	6.547	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.914	-0.955	39.753	-7.161	-7.161	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.869	-0.938	35.032	-7.845	-7.845	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.014	-0.005	34.845	-0.255	-0.255	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.823	-0.900	35.926	-7.037	-7.037	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.957	32.179	8.662	8.662	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.063	-0.026	31.699	-0.261	-0.261	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.011	-0.006	32.143	-0.187	-0.187	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.071	-0.017	32.938	0.054	0.054	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.016	0.003	35.452	0.250	0.250	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.007	-0.001	38.396	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.888	0.945	40.990	6.970	6.970	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.049	0.013	43.064	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.068	-0.032	44.356	0.014	0.014	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.015	0.017	47.289	0.040	0.040	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.025	-0.006	44.639	-0.082	-0.082	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.817	-0.907	46.580	-5.810	-5.810	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.886	-0.945	48.066	-5.861	-5.861	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.022	-0.025	43.368	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.025	0.015	43.255	-0.138	-0.138	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.028	-0.016	43.727	-0.083	-0.083	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.023	-0.007	43.679	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.047	0.025	38.535	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.004	0.015	39.586	-0.142	-0.142	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.880	0.945	41.523	6.209	6.209	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.023	-0.008	38.506	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.823	-0.899	35.191	-8.098	-8.098	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.035	0.002	34.014	-0.232	-0.232	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.011	-0.026	31.245	0.100	0.100	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.035	0.008	32.243	-0.115	-0.115	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.020	0.012	32.675	-0.137	-0.137	0.000	0.000	0.000	0.000
262	A	262	TRP	0	-0.005	-0.008	34.174	0.215	0.215	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.021	0.016	36.962	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.054	-0.025	38.440	0.218	0.218	0.000	0.000	0.000	0.000
265	A	265	MET	0	0.035	0.014	40.771	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.030	0.017	42.052	-0.247	-0.247	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.009	0.005	42.455	-0.074	-0.074	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.858	-0.950	43.722	-6.458	-6.458	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.034	-0.001	39.691	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.826	-0.866	38.615	-7.360	-7.360	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.029	0.017	39.428	-0.143	-0.143	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.026	-0.023	39.624	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.065	-0.025	34.948	-0.222	-0.222	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.863	-0.932	35.233	-7.986	-7.986	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.056	-0.028	36.953	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.019	-0.016	34.213	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.012	-0.001	32.672	-0.164	-0.164	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.017	-0.006	33.299	-0.145	-0.145	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.002	-0.002	35.716	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.009	-0.045	30.455	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.028	0.037	31.127	-0.220	-0.220	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.035	-0.038	28.601	0.147	0.147	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.050	0.001	28.911	-0.214	-0.214	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.054	-0.017	26.021	-0.235	-0.235	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.013	0.002	23.480	-0.540	-0.540	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.030	0.007	25.306	-0.070	-0.070	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.023	-0.023	22.069	-0.159	-0.159	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.050	-0.059	24.958	0.576	0.576	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.016	0.016	24.649	-0.419	-0.419	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.020	0.013	26.654	0.424	0.424	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.010	-0.003	27.663	-0.360	-0.360	0.000	0.000	0.000	0.000
292	A	292	SER	0	0.009	-0.012	29.908	0.210	0.210	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.017	0.013	32.502	-0.136	-0.136	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.874	-0.920	33.074	-8.796	-8.796	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.002	0.007	29.843	-0.182	-0.182	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.045	-0.012	27.390	-0.432	-0.432	0.000	0.000	0.000	0.000
297	A	297	TYR	0	0.007	-0.004	24.191	0.151	0.151	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.889	-0.960	24.620	-10.434	-10.434	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.014	0.022	21.232	0.294	0.294	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.824	-0.890	23.072	-10.027	-10.027	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.020	0.005	23.486	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.010	-0.009	24.952	0.292	0.292	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.034	-0.002	25.063	0.079	0.079	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.045	0.013	29.052	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.029	-0.052	29.246	-0.229	-0.229	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.017	0.010	28.669	-0.110	-0.110	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.798	0.866	31.517	7.615	7.615	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.938	0.962	34.194	7.561	7.561	0.000	0.000	0.000	0.000
309	A	309	HIS	0	0.063	0.055	30.049	-0.161	-0.161	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.058	0.032	29.683	0.009	0.009	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.069	-0.073	32.075	0.029	0.029	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.814	0.907	32.988	8.405	8.405	0.000	0.000	0.000	0.000
313	A	313	TYR	0	0.098	0.053	26.420	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.039	-0.025	31.327	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.841	0.915	34.043	8.146	8.146	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.025	0.024	31.839	0.122	0.122	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.875	-0.916	31.328	-8.744	-8.744	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.880	0.921	24.482	11.845	11.845	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.000	-0.020	27.027	0.201	0.201	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.009	-0.010	26.224	-0.291	-0.291	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.034	-0.035	25.537	0.232	0.232	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.041	0.018	22.890	-0.875	-0.875	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.044	0.012	19.045	0.205	0.205	0.000	0.000	0.000	0.000
324	A	324	THR	0	-0.013	-0.005	19.330	-0.566	-0.566	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.022	0.011	19.721	-0.387	-0.387	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.035	-0.022	20.542	0.040	0.040	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.012	-0.015	14.371	-0.388	-0.388	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.052	0.011	16.284	-0.508	-0.508	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.026	0.012	18.225	0.036	0.036	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.000	-0.014	14.729	-0.494	-0.494	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.031	-0.046	12.315	-0.407	-0.407	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.032	0.024	14.658	-0.163	-0.163	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.007	-0.006	17.768	0.124	0.124	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.031	-0.023	11.288	-0.093	-0.093	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.790	0.854	14.759	14.685	14.685	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.938	0.986	15.713	11.827	11.827	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.794	0.871	15.972	14.468	14.468	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.025	0.005	14.887	0.106	0.106	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.930	-0.987	15.672	-12.840	-12.840	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.076	-0.030	18.963	0.543	0.543	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.801	-0.874	16.816	-14.727	-14.727	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.017	-0.002	18.394	-0.046	-0.046	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.041	-0.020	12.851	-0.123	-0.123	0.000	0.000	0.000	0.000
344	A	344	PRO	0	0.057	0.019	13.338	-0.501	-0.501	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.882	-0.945	7.853	-27.666	-27.666	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.030	-0.011	8.901	-1.096	-1.096	0.000	0.000	0.000	0.000
347	A	347	CYS	0	-0.030	-0.009	10.739	0.280	0.280	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.830	-0.910	8.108	-24.498	-24.498	0.000	0.000	0.000	0.000
349	A	349	PHE	0	0.004	-0.005	5.029	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.002	0.001	8.031	0.328	0.328	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.821	-0.909	11.450	-15.694	-15.694	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.789	0.905	6.206	27.947	27.947	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.006	0.004	9.265	0.487	0.487	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.766	-0.837	10.654	-13.768	-13.768	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.914	0.964	12.876	14.939	14.939	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.027	0.026	10.752	0.621	0.621	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.022	-0.002	12.907	0.697	0.697	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.003	0.003	15.929	0.621	0.621	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.019	-0.003	14.353	1.205	1.205	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.024	-0.008	15.534	0.117	0.117	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.013	0.019	18.030	0.508	0.508	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.892	-0.945	20.772	-11.340	-11.340	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.123	-0.063	19.874	0.280	0.280	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.012	0.001	21.912	0.270	0.270	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.040	-0.008	20.274	0.302	0.302	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.025	0.009	21.759	-0.302	-0.302	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.008	-0.023	23.107	-0.078	-0.078	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.910	0.935	25.659	8.875	8.875	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.789	-0.848	27.178	-10.063	-10.063	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.049	0.015	24.078	0.207	0.207	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.033	0.001	28.716	0.279	0.279	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.044	-0.013	30.994	0.123	0.123	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.014	0.000	30.914	0.228	0.228	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.044	-0.028	28.579	-0.123	-0.123	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.938	-0.949	30.843	-7.689	-7.689	0.000	0.000	0.000	0.000
376	A	376	PRO	0	-0.052	-0.053	30.642	-0.187	-0.187	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.024	0.007	31.706	-0.239	-0.239	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.008	0.018	27.243	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.895	-0.948	31.281	-8.462	-8.462	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.869	0.929	29.034	9.575	9.575	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.057	0.025	27.057	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.005	0.016	22.038	0.157	0.157	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.050	-0.055	24.087	0.096	0.096	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.002	-0.015	21.088	-0.357	-0.357	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.860	-0.928	19.914	-13.245	-13.245	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.777	-0.861	18.746	-12.634	-12.634	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.000	0.004	18.695	-0.565	-0.565	0.000	0.000	0.000	0.000
388	A	388	ILE	0	0.007	-0.007	14.877	-0.572	-0.572	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.820	-0.887	14.356	-18.408	-18.408	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.839	-0.912	14.220	-16.975	-16.975	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.005	-0.001	12.552	-0.590	-0.590	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.838	0.911	8.412	26.712	26.712	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.838	0.908	9.663	15.286	15.286	0.000	0.000	0.000	0.000
394	A	394	ASN	0	-0.044	-0.028	10.992	-0.837	-0.837	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.038	0.023	6.093	0.513	0.513	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.840	-0.899	5.918	-37.563	-37.563	0.000	0.000	0.000	0.000
397	A	397	LYS	1	0.793	0.890	7.270	17.045	17.045	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.076	-0.034	8.034	1.618	1.618	0.000	0.000	0.000	0.000

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