FMO DATABASE

FMODB ID: N8J3Q

Calculation Name: 4ZFV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | 2-amino-2-hydroxymethyl-propane-1,3-diol | magnesium ion

Ligand 3-letter code: ADP | TRS | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZFV

Chain ID: A

ChEMBL ID:

UniProt ID: B3VI55

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	436
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8123935.625016
FMO2-HF: Nuclear repulsion	7952962.914058
FMO2-HF: Total energy	-170972.710957
FMO2-MP2: Total energy	-171465.794309

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-158.367	-152.283	3.291	-3.674	-5.7	-0.03

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.891

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	12	LEU	0	0.032	0.035	3.838	-0.934	0.584	-0.018	-0.584	-0.916	-0.001
400	A	409	GLY	0	0.005	0.022	4.943	-6.886	-6.789	-0.001	-0.003	-0.093	0.000
402	A	411	ALA	0	-0.025	0.001	2.847	-2.033	-0.942	0.961	-0.564	-1.488	0.000
403	A	412	PHE	0	-0.070	-0.038	2.468	-25.043	-21.968	2.348	-2.529	-2.894	-0.029
404	A	413	GLY	0	0.032	0.002	3.618	7.163	7.315	0.003	0.023	-0.178	0.000
405	A	414	GLY	0	-0.056	-0.012	4.292	3.520	3.611	-0.001	-0.015	-0.074	0.000
406	A	415	ASP	-1	-0.923	-0.963	5.071	-29.104	-29.044	-0.001	-0.002	-0.057	0.000
4	A	13	ASP	-1	-0.914	-0.964	6.648	-28.587	-28.587	0.000	0.000	0.000	0.000
5	A	14	PHE	0	0.012	0.002	8.059	-1.332	-1.332	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.027	0.019	11.204	0.838	0.838	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.023	-0.013	14.565	0.136	0.136	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.005	0.010	17.088	0.434	0.434	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.002	0.007	20.891	0.027	0.027	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.008	-0.018	22.692	0.402	0.402	0.000	0.000	0.000	0.000
11	A	20	ASN	0	-0.033	-0.031	26.229	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	21	SER	0	0.030	0.014	29.228	0.203	0.203	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.088	0.057	33.036	0.001	0.001	0.000	0.000	0.000	0.000
14	A	23	THR	0	0.000	-0.018	34.878	0.161	0.161	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.013	-0.003	38.076	0.188	0.188	0.000	0.000	0.000	0.000
16	A	25	MET	0	-0.113	-0.032	38.016	0.257	0.257	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.885	-0.946	38.151	-8.192	-8.192	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.038	0.005	36.117	0.146	0.146	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.048	-0.018	30.317	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.856	-0.915	29.632	-9.952	-9.952	0.000	0.000	0.000	0.000
21	A	30	CYS	0	-0.065	-0.044	26.774	-0.353	-0.353	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.019	-0.007	23.952	0.167	0.167	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.015	0.007	19.708	-0.565	-0.565	0.000	0.000	0.000	0.000
24	A	33	CYS	0	-0.039	-0.019	18.530	0.371	0.371	0.000	0.000	0.000	0.000
25	A	34	HIS	0	-0.029	-0.017	11.830	0.550	0.550	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.024	0.001	12.884	0.796	0.796	0.000	0.000	0.000	0.000
27	A	36	TYR	0	0.019	-0.005	7.387	-2.788	-2.788	0.000	0.000	0.000	0.000
28	A	37	GLN	0	0.059	0.012	9.060	1.175	1.175	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.959	0.985	7.189	25.951	25.951	0.000	0.000	0.000	0.000
30	A	39	THR	0	0.006	-0.015	6.297	-6.618	-6.618	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.043	0.012	6.846	2.228	2.228	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.853	-0.916	9.850	-22.094	-22.094	0.000	0.000	0.000	0.000
33	A	42	ALA	0	-0.111	-0.036	11.469	1.849	1.849	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.003	-0.005	13.225	0.069	0.069	0.000	0.000	0.000	0.000
35	A	44	MET	0	-0.034	0.011	12.345	-2.093	-2.093	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.904	-0.938	13.371	-20.409	-20.409	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.038	0.005	14.831	-0.774	-0.774	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.792	-0.891	17.526	-13.938	-13.938	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.030	-0.003	19.289	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.062	-0.025	17.947	0.432	0.432	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.839	-0.914	22.246	-10.961	-10.961	0.000	0.000	0.000	0.000
42	A	51	TYR	0	-0.014	-0.019	24.788	-0.383	-0.383	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.003	-0.007	27.503	0.314	0.314	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.889	-0.925	30.370	-8.979	-8.979	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.010	0.008	31.803	0.153	0.153	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.017	0.001	34.294	0.008	0.008	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.001	0.019	35.962	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	57	ALA	0	-0.007	-0.001	38.184	0.248	0.248	0.000	0.000	0.000	0.000
49	A	58	GLN	0	0.050	-0.001	40.899	0.035	0.035	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.007	0.000	43.403	0.030	0.030	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.009	0.007	38.319	0.083	0.083	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.872	0.945	41.112	7.471	7.471	0.000	0.000	0.000	0.000
53	A	62	GLN	0	0.009	-0.007	41.955	0.090	0.090	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.765	0.868	42.902	7.248	7.248	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.047	0.003	38.823	0.050	0.050	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.007	-0.008	42.093	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.759	0.855	44.305	6.694	6.694	0.000	0.000	0.000	0.000
58	A	67	MET	0	-0.080	-0.024	40.554	0.036	0.036	0.000	0.000	0.000	0.000
59	A	68	ILE	0	0.013	0.006	39.711	0.051	0.051	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.030	-0.017	43.928	0.073	0.073	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.881	-0.939	47.509	-6.130	-6.130	0.000	0.000	0.000	0.000
62	A	71	ASP	-1	-0.935	-0.945	45.077	-6.884	-6.884	0.000	0.000	0.000	0.000
63	A	72	THR	0	0.001	0.015	46.776	0.089	0.089	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.013	-0.024	42.955	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.015	0.012	45.213	0.099	0.099	0.000	0.000	0.000	0.000
66	A	75	PRO	0	0.041	0.003	42.370	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.003	0.005	41.631	-0.153	-0.153	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.780	-0.848	42.259	-7.053	-7.053	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.031	0.014	38.950	-0.161	-0.161	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.017	-0.005	37.694	-0.328	-0.328	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.845	-0.919	37.443	-7.385	-7.385	0.000	0.000	0.000	0.000
72	A	81	VAL	0	0.002	-0.004	37.538	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	82	ASN	0	0.012	-0.013	31.868	-0.314	-0.314	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.019	0.008	33.537	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	84	ILE	0	0.002	-0.003	34.307	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.021	0.019	33.547	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.032	0.016	30.568	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.819	-0.884	30.729	-9.422	-9.422	0.000	0.000	0.000	0.000
79	A	88	HIS	0	-0.023	-0.026	32.570	0.042	0.042	0.000	0.000	0.000	0.000
80	A	89	PHE	0	0.034	0.015	28.272	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.019	-0.006	28.108	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.924	-0.962	29.168	-9.293	-9.293	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.007	0.002	30.312	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	93	VAL	0	0.001	-0.004	24.561	-0.187	-0.187	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.850	0.905	26.770	10.742	10.742	0.000	0.000	0.000	0.000
86	A	95	GLN	0	-0.039	-0.019	29.184	0.095	0.095	0.000	0.000	0.000	0.000
87	A	96	PHE	0	0.022	0.007	24.907	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.012	-0.012	25.730	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.020	-0.007	27.165	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.918	-0.957	30.432	-9.178	-9.178	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.780	0.881	27.203	10.601	10.601	0.000	0.000	0.000	0.000
92	A	101	ASN	0	-0.086	-0.035	27.779	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.011	0.003	22.111	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.818	-0.878	22.164	-13.234	-13.234	0.000	0.000	0.000	0.000
95	A	104	LEU	0	0.031	0.010	21.296	-0.639	-0.639	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.119	-0.085	19.369	-0.853	-0.853	0.000	0.000	0.000	0.000
97	A	106	THR	0	-0.081	-0.054	16.831	-0.926	-0.926	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.014	-0.001	16.393	-0.744	-0.744	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.867	-0.929	11.980	-23.402	-23.402	0.000	0.000	0.000	0.000
100	A	109	ALA	0	-0.007	-0.020	14.544	0.087	0.087	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.018	0.021	16.975	0.315	0.315	0.000	0.000	0.000	0.000
102	A	111	ALA	0	-0.013	-0.007	19.313	-0.350	-0.350	0.000	0.000	0.000	0.000
103	A	112	SER	0	0.011	0.008	21.317	0.441	0.441	0.000	0.000	0.000	0.000
104	A	113	HIS	0	0.010	0.002	25.000	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	114	GLY	0	0.015	0.005	27.327	0.248	0.248	0.000	0.000	0.000	0.000
106	A	115	GLN	0	0.016	0.024	30.120	0.006	0.006	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.008	-0.017	33.611	-0.166	-0.166	0.000	0.000	0.000	0.000
108	A	117	ILE	0	-0.053	-0.026	34.713	0.245	0.245	0.000	0.000	0.000	0.000
109	A	118	TRP	0	0.032	0.007	36.377	0.238	0.238	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.055	-0.028	33.416	-0.359	-0.359	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.023	0.007	36.584	0.194	0.194	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.001	-0.024	35.026	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	122	MET	0	-0.062	0.009	36.279	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	123	PRO	0	-0.043	-0.012	38.402	0.129	0.129	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.893	-0.942	41.376	-6.813	-6.813	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.896	-0.962	44.607	-6.795	-6.795	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.065	-0.035	46.410	0.079	0.079	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.042	-0.008	42.581	-0.166	-0.166	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.005	-0.009	37.358	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	129	LYS	1	0.837	0.933	32.189	9.501	9.501	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.041	-0.026	34.216	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.025	0.003	31.681	0.045	0.045	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.029	-0.002	32.979	-0.135	-0.135	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.029	-0.017	29.265	0.158	0.158	0.000	0.000	0.000	0.000
125	A	134	MET	0	-0.010	0.011	30.025	-0.277	-0.277	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.049	0.010	29.482	0.152	0.152	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.864	-0.887	28.644	-10.957	-10.957	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.073	0.041	25.476	-0.114	-0.114	0.000	0.000	0.000	0.000
129	A	138	ALA	0	0.000	-0.014	25.303	-0.378	-0.378	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.043	0.005	26.959	0.001	0.001	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.037	0.013	25.137	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.021	0.029	22.668	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.108	-0.073	24.123	0.021	0.021	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.798	0.875	26.820	9.746	9.746	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.001	-0.015	23.742	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.005	0.005	23.276	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	146	ILE	0	-0.022	0.002	18.112	-0.596	-0.596	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.006	-0.026	16.159	0.520	0.520	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.008	0.009	18.713	-0.204	-0.204	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.050	-0.018	16.460	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	THR	0	0.043	0.029	20.535	0.496	0.496	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.776	-0.871	23.359	-11.332	-11.332	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.031	0.006	19.884	0.043	0.043	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.845	0.910	24.520	10.386	10.386	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.039	0.017	27.464	0.062	0.062	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.045	-0.018	23.291	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.767	-0.881	25.427	-11.603	-11.603	0.000	0.000	0.000	0.000
148	A	157	GLN	0	-0.032	-0.023	26.367	0.149	0.149	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.042	-0.017	26.727	0.280	0.280	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.032	-0.006	24.901	0.007	0.007	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.003	0.005	26.625	0.020	0.020	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.763	0.873	24.111	12.393	12.393	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.068	0.020	30.655	0.179	0.179	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.016	0.017	28.991	0.201	0.201	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.039	-0.012	29.846	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.065	0.036	31.081	0.014	0.014	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.065	-0.020	25.426	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	167	ILE	0	-0.002	-0.001	26.099	-0.371	-0.371	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.014	-0.014	26.651	-0.365	-0.365	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.030	-0.008	20.334	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	170	PHE	0	0.008	0.009	21.400	-0.428	-0.428	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.739	-0.865	23.817	-11.007	-11.007	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.035	0.012	25.687	0.155	0.155	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.050	-0.029	19.493	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.036	-0.018	23.500	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.012	-0.002	25.479	0.249	0.249	0.000	0.000	0.000	0.000
167	A	176	HIS	1	0.766	0.875	23.641	13.427	13.427	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.038	0.029	28.607	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	178	PRO	0	-0.015	-0.012	30.072	0.149	0.149	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.073	-0.045	32.104	0.289	0.289	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.857	0.945	34.944	8.763	8.763	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.012	0.013	34.873	-0.289	-0.289	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.750	0.838	30.893	10.255	10.255	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.034	0.018	35.052	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	184	CYS	0	-0.094	-0.028	32.354	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.060	0.034	34.319	0.075	0.075	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.013	-0.040	33.602	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.018	0.000	35.723	0.238	0.238	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.099	0.069	36.928	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.051	0.016	37.777	0.239	0.239	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.040	-0.017	37.583	0.242	0.242	0.000	0.000	0.000	0.000
182	A	191	ALA	0	0.028	0.022	38.277	-0.162	-0.162	0.000	0.000	0.000	0.000
183	A	192	ASN	0	0.001	0.011	32.723	0.129	0.129	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.014	0.007	35.757	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	194	CYS	0	0.002	0.015	30.664	-0.269	-0.269	0.000	0.000	0.000	0.000
186	A	195	PHE	0	0.010	-0.002	33.140	0.174	0.174	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.027	-0.029	29.506	-0.332	-0.332	0.000	0.000	0.000	0.000
188	A	197	PRO	0	-0.006	-0.002	31.703	0.196	0.196	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.021	0.018	31.799	-0.326	-0.326	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.855	-0.924	28.308	-11.835	-11.835	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.008	-0.007	28.573	0.427	0.427	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.923	-0.960	27.514	-11.322	-11.322	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.050	-0.019	26.726	-0.389	-0.389	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.861	0.919	17.979	15.592	15.592	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.868	0.933	20.809	14.645	14.645	0.000	0.000	0.000	0.000
196	A	205	THR	0	0.022	0.021	25.327	-0.277	-0.277	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.837	-0.909	24.690	-13.419	-13.419	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.873	-0.937	27.418	-10.363	-10.363	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.004	0.003	23.998	0.341	0.341	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.045	-0.053	29.956	-0.184	-0.184	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.791	-0.911	30.004	-10.526	-10.526	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.032	-0.013	32.646	0.043	0.043	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.787	-0.899	35.299	-8.956	-8.956	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.051	-0.020	37.638	0.117	0.117	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.050	0.015	41.036	0.232	0.232	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.029	0.005	41.575	-0.200	-0.200	0.000	0.000	0.000	0.000
207	A	216	GLY	0	0.025	0.004	41.372	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	ASN	0	-0.012	-0.022	40.849	0.320	0.320	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.024	0.010	41.964	0.155	0.155	0.000	0.000	0.000	0.000
210	A	219	PHE	0	0.022	0.006	44.596	0.126	0.126	0.000	0.000	0.000	0.000
211	A	220	ILE	0	0.004	0.009	46.112	0.157	0.157	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.813	-0.934	43.607	-7.191	-7.191	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.078	-0.030	47.370	0.109	0.109	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.000	-0.005	49.756	0.134	0.134	0.000	0.000	0.000	0.000
215	A	224	VAL	0	-0.008	-0.007	50.172	0.134	0.134	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.844	0.933	44.686	6.987	6.987	0.000	0.000	0.000	0.000
217	A	226	HIS	0	-0.031	-0.006	52.008	0.112	0.112	0.000	0.000	0.000	0.000
218	A	227	PHE	0	-0.002	-0.014	55.312	0.084	0.084	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.053	-0.037	53.455	0.067	0.067	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.052	-0.026	55.925	0.024	0.024	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.008	-0.003	51.830	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-0.966	-0.973	50.976	-6.041	-6.041	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.063	-0.036	49.817	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.731	-0.863	45.207	-7.092	-7.092	0.000	0.000	0.000	0.000
225	A	234	TYR	0	0.039	0.026	44.751	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.767	-0.881	47.056	-6.204	-6.204	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.867	0.926	46.586	6.691	6.691	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.856	-0.921	46.606	-6.668	-6.668	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.011	0.002	47.928	0.064	0.064	0.000	0.000	0.000	0.000
230	A	239	ALA	0	-0.014	-0.007	49.872	0.142	0.142	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.057	-0.035	52.128	0.167	0.167	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.006	-0.008	52.729	0.109	0.109	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.862	0.936	53.042	6.110	6.110	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.752	0.850	55.167	5.720	5.720	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.024	0.014	57.541	0.109	0.109	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.915	0.942	58.518	5.102	5.102	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.009	-0.002	55.686	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.817	-0.904	58.537	-5.119	-5.119	0.000	0.000	0.000	0.000
239	A	248	GLN	0	-0.057	-0.061	55.241	-0.069	-0.069	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.881	-0.926	58.156	-5.085	-5.085	0.000	0.000	0.000	0.000
241	A	250	LEU	0	-0.010	-0.013	57.928	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	251	VAL	0	-0.028	-0.005	52.858	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.787	-0.896	54.135	-5.893	-5.893	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.914	-0.952	55.980	-5.533	-5.533	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.023	0.013	49.406	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.004	-0.009	49.314	-0.106	-0.106	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.844	0.928	51.296	5.452	5.452	0.000	0.000	0.000	0.000
248	A	257	MET	0	-0.031	0.003	48.337	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.036	0.001	48.571	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.021	-0.002	39.805	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.024	0.013	44.736	-0.179	-0.179	0.000	0.000	0.000	0.000
252	A	261	GLN	0	-0.045	-0.028	46.293	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.008	0.023	42.687	0.002	0.002	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.808	-0.869	41.959	-7.257	-7.257	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.069	-0.025	37.230	-0.113	-0.113	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.010	0.006	34.311	0.041	0.041	0.000	0.000	0.000	0.000
257	A	266	LYS	1	0.755	0.847	36.295	7.674	7.674	0.000	0.000	0.000	0.000
258	A	267	THR	0	0.027	-0.019	33.689	-0.171	-0.171	0.000	0.000	0.000	0.000
259	A	268	THR	0	-0.007	-0.016	37.031	0.275	0.275	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.068	0.021	37.830	-0.252	-0.252	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.807	0.903	39.891	7.584	7.584	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.798	-0.884	39.128	-7.829	-7.829	0.000	0.000	0.000	0.000
263	A	272	VAL	0	0.021	0.019	43.111	0.204	0.204	0.000	0.000	0.000	0.000
264	A	273	PHE	0	-0.021	-0.023	43.064	0.234	0.234	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.839	0.923	45.543	6.744	6.744	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.796	-0.911	46.755	-6.749	-6.749	0.000	0.000	0.000	0.000
267	A	276	THR	0	0.020	0.007	49.261	0.080	0.080	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.014	-0.007	49.146	0.156	0.156	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.019	0.012	50.761	0.087	0.087	0.000	0.000	0.000	0.000
270	A	279	HIS	0	0.022	0.004	51.994	0.147	0.147	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.784	-0.866	55.506	-5.373	-5.373	0.000	0.000	0.000	0.000
272	A	281	LEU	0	0.000	0.004	53.749	0.111	0.111	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.014	0.008	55.338	0.082	0.082	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.839	0.917	58.515	5.342	5.342	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.798	0.876	56.521	5.656	5.656	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.012	0.010	59.738	0.080	0.080	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.876	-0.950	61.800	-5.119	-5.119	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.068	-0.029	64.152	0.097	0.097	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.723	0.849	63.140	5.173	5.173	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.025	-0.011	66.299	0.036	0.036	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.082	-0.034	60.293	0.004	0.004	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.024	-0.033	62.642	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.040	-0.007	59.065	-0.067	-0.067	0.000	0.000	0.000	0.000
284	A	293	ASP	-1	-0.734	-0.837	57.448	-5.634	-5.634	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.756	-0.851	57.247	-5.317	-5.317	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.013	0.020	55.938	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	296	VAL	0	0.023	0.034	51.985	-0.121	-0.121	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.017	0.030	52.900	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	298	THR	0	-0.026	-0.032	53.668	-0.073	-0.073	0.000	0.000	0.000	0.000
290	A	299	THR	0	-0.021	-0.030	50.043	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.034	-0.032	48.311	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	301	ARG	1	0.917	0.968	49.095	5.991	5.991	0.000	0.000	0.000	0.000
293	A	302	ILE	0	0.012	0.018	48.810	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	303	THR	0	-0.021	-0.006	44.125	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	304	ALA	0	-0.004	-0.007	45.676	-0.124	-0.124	0.000	0.000	0.000	0.000
296	A	305	GLN	0	-0.034	-0.023	46.985	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	306	ALA	0	0.030	0.028	45.455	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.030	-0.008	41.719	-0.128	-0.128	0.000	0.000	0.000	0.000
299	A	308	VAL	0	0.006	0.000	43.772	-0.081	-0.081	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.876	-0.932	46.160	-6.680	-6.680	0.000	0.000	0.000	0.000
301	A	310	HIS	0	0.023	0.008	41.681	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.035	-0.028	39.427	-0.183	-0.183	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.936	0.973	43.195	6.460	6.460	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.775	0.876	45.022	6.970	6.970	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.062	-0.056	40.086	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.030	0.046	39.485	-0.284	-0.284	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.058	-0.030	36.390	0.141	0.141	0.000	0.000	0.000	0.000
308	A	317	SER	0	0.007	-0.001	39.475	0.183	0.183	0.000	0.000	0.000	0.000
309	A	318	GLN	0	0.025	0.020	42.414	0.011	0.011	0.000	0.000	0.000	0.000
310	A	319	GLU	-1	-0.945	-0.968	44.072	-6.909	-6.909	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.011	0.000	39.001	-0.216	-0.216	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.842	-0.907	38.527	-8.119	-8.119	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.742	-0.838	35.858	-8.894	-8.894	0.000	0.000	0.000	0.000
314	A	323	ILE	0	0.018	0.013	37.528	-0.168	-0.168	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.012	-0.014	33.829	0.056	0.056	0.000	0.000	0.000	0.000
316	A	325	MET	0	0.023	0.017	35.516	-0.092	-0.092	0.000	0.000	0.000	0.000
317	A	326	CYS	0	-0.068	-0.037	32.838	-0.320	-0.320	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.134	0.079	34.235	0.186	0.186	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.037	0.009	35.735	0.145	0.145	0.000	0.000	0.000	0.000
320	A	329	GLY	0	0.023	0.003	38.755	0.201	0.201	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.061	-0.027	38.489	0.184	0.184	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.004	-0.006	37.054	0.050	0.050	0.000	0.000	0.000	0.000
323	A	332	ASN	0	0.060	0.032	42.883	0.286	0.286	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.030	0.016	45.934	-0.045	-0.045	0.000	0.000	0.000	0.000
325	A	334	ASN	0	-0.048	-0.027	47.772	0.097	0.097	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.012	-0.003	44.213	0.077	0.077	0.000	0.000	0.000	0.000
327	A	336	VAL	0	0.016	0.008	43.368	0.001	0.001	0.000	0.000	0.000	0.000
328	A	337	GLU	-1	-0.876	-0.945	45.858	-6.253	-6.253	0.000	0.000	0.000	0.000
329	A	338	PHE	0	-0.013	-0.009	48.951	0.088	0.088	0.000	0.000	0.000	0.000
330	A	339	ILE	0	0.042	0.020	42.863	0.038	0.038	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.030	-0.022	45.699	-0.078	-0.078	0.000	0.000	0.000	0.000
332	A	341	GLN	0	-0.047	-0.033	47.791	0.068	0.068	0.000	0.000	0.000	0.000
333	A	342	SER	0	-0.078	-0.042	48.222	0.144	0.144	0.000	0.000	0.000	0.000
334	A	343	TYR	0	-0.048	-0.040	45.468	0.001	0.001	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.007	0.003	46.858	-0.114	-0.114	0.000	0.000	0.000	0.000
336	A	345	ASN	0	-0.010	-0.011	47.431	0.081	0.081	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.028	-0.012	41.654	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.801	0.906	39.888	8.166	8.166	0.000	0.000	0.000	0.000
339	A	348	ILE	0	0.021	0.017	40.417	-0.245	-0.245	0.000	0.000	0.000	0.000
340	A	349	MET	0	-0.044	0.006	36.936	0.083	0.083	0.000	0.000	0.000	0.000
341	A	350	MET	0	0.030	0.027	35.903	0.041	0.041	0.000	0.000	0.000	0.000
342	A	351	LEU	0	0.014	-0.003	29.000	-0.102	-0.102	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.818	-0.919	31.318	-9.940	-9.940	0.000	0.000	0.000	0.000
344	A	353	GLU	-1	-0.817	-0.893	31.986	-8.718	-8.718	0.000	0.000	0.000	0.000
345	A	354	ALA	0	-0.019	-0.007	30.161	-0.085	-0.085	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.003	0.003	28.110	-0.453	-0.453	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.036	-0.027	25.010	-0.430	-0.430	0.000	0.000	0.000	0.000
348	A	357	PRO	0	0.015	0.008	27.480	0.234	0.234	0.000	0.000	0.000	0.000
349	A	358	ALA	0	0.014	0.002	29.927	-0.230	-0.230	0.000	0.000	0.000	0.000
350	A	359	GLY	0	0.011	0.006	32.248	0.006	0.006	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.012	0.010	26.829	-0.127	-0.127	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.794	0.871	26.730	10.267	10.267	0.000	0.000	0.000	0.000
353	A	362	GLU	-1	-0.804	-0.896	26.264	-10.306	-10.306	0.000	0.000	0.000	0.000
354	A	363	ALA	0	0.044	0.031	25.793	-0.395	-0.395	0.000	0.000	0.000	0.000
355	A	364	ILE	0	0.010	-0.005	21.528	-0.625	-0.625	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.059	-0.033	21.580	-0.668	-0.668	0.000	0.000	0.000	0.000
357	A	366	PHE	0	0.044	0.023	21.776	-0.513	-0.513	0.000	0.000	0.000	0.000
358	A	367	ALA	0	0.034	0.003	19.331	-0.623	-0.623	0.000	0.000	0.000	0.000
359	A	368	TRP	0	-0.044	-0.036	16.827	-0.968	-0.968	0.000	0.000	0.000	0.000
360	A	369	GLN	0	-0.012	-0.030	16.660	-0.808	-0.808	0.000	0.000	0.000	0.000
361	A	370	GLY	0	0.028	0.006	17.227	-0.377	-0.377	0.000	0.000	0.000	0.000
362	A	371	MET	0	-0.051	-0.005	12.176	-1.611	-1.611	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.747	-0.868	12.279	-23.085	-23.085	0.000	0.000	0.000	0.000
364	A	373	ALA	0	0.009	0.009	12.993	-0.946	-0.946	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.055	-0.026	10.709	-0.440	-0.440	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.076	-0.039	7.356	-2.399	-2.399	0.000	0.000	0.000	0.000
367	A	376	GLY	0	-0.021	0.008	9.432	-0.600	-0.600	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.743	0.839	11.280	25.038	25.038	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.020	-0.014	13.708	1.131	1.131	0.000	0.000	0.000	0.000
370	A	379	ILE	0	0.020	0.015	16.898	-0.766	-0.766	0.000	0.000	0.000	0.000
371	A	380	PRO	0	0.001	-0.006	18.253	0.333	0.333	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.025	0.011	20.833	0.409	0.409	0.000	0.000	0.000	0.000
373	A	382	PRO	0	0.033	0.028	24.261	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	383	THR	0	-0.041	-0.033	27.586	0.043	0.043	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.886	0.946	30.480	8.441	8.441	0.000	0.000	0.000	0.000
376	A	385	VAL	0	0.035	0.017	28.866	0.113	0.113	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.804	-0.900	32.236	-9.390	-9.390	0.000	0.000	0.000	0.000
378	A	387	THR	0	-0.006	-0.011	28.374	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	388	ARG	1	0.813	0.906	26.205	11.340	11.340	0.000	0.000	0.000	0.000
380	A	389	GLN	0	-0.053	-0.027	24.261	-0.716	-0.716	0.000	0.000	0.000	0.000
381	A	390	HIS	0	0.041	0.012	17.132	-0.304	-0.304	0.000	0.000	0.000	0.000
382	A	391	TYR	0	0.022	-0.013	20.317	0.493	0.493	0.000	0.000	0.000	0.000
383	A	392	VAL	0	-0.019	0.013	15.646	-0.196	-0.196	0.000	0.000	0.000	0.000
384	A	393	LEU	0	-0.036	-0.015	18.190	0.692	0.692	0.000	0.000	0.000	0.000
385	A	394	GLY	0	0.052	0.021	19.638	-0.496	-0.496	0.000	0.000	0.000	0.000
386	A	395	LYS	1	0.793	0.882	20.679	11.108	11.108	0.000	0.000	0.000	0.000
387	A	396	VAL	0	0.000	-0.007	16.255	0.059	0.059	0.000	0.000	0.000	0.000
388	A	397	SER	0	0.009	0.007	19.540	0.511	0.511	0.000	0.000	0.000	0.000
389	A	398	PRO	0	-0.045	-0.038	19.296	-0.395	-0.395	0.000	0.000	0.000	0.000
390	A	399	GLY	0	0.089	0.061	19.259	0.718	0.718	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.037	-0.033	19.670	-0.383	-0.383	0.000	0.000	0.000	0.000
392	A	401	ASN	0	0.013	0.014	15.112	0.271	0.271	0.000	0.000	0.000	0.000
393	A	402	TYR	0	0.042	0.040	14.572	-1.481	-1.481	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.965	0.960	14.023	16.272	16.272	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.061	-0.027	11.312	-0.914	-0.914	0.000	0.000	0.000	0.000
396	A	405	VAL	0	0.016	0.009	9.843	-2.690	-2.690	0.000	0.000	0.000	0.000
397	A	406	MET	0	0.054	0.036	9.787	-1.891	-1.891	0.000	0.000	0.000	0.000
398	A	407	LYS	1	0.914	0.964	7.011	25.976	25.976	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.835	0.913	5.551	30.595	30.595	0.000	0.000	0.000	0.000
401	A	410	MET	0	0.031	-0.008	5.996	-2.526	-2.526	0.000	0.000	0.000	0.000
407	A	416	ALA	0	-0.041	-0.017	8.513	3.308	3.308	0.000	0.000	0.000	0.000
408	A	417	GLN	0	-0.024	-0.018	10.602	-0.929	-0.929	0.000	0.000	0.000	0.000
409	A	418	GLN	0	0.016	0.006	13.362	1.279	1.279	0.000	0.000	0.000	0.000
410	A	419	LEU	0	-0.005	0.011	8.140	-0.322	-0.322	0.000	0.000	0.000	0.000
411	A	420	PRO	0	0.007	0.003	11.821	1.615	1.615	0.000	0.000	0.000	0.000
412	A	421	TRP	0	-0.006	-0.004	14.108	-0.885	-0.885	0.000	0.000	0.000	0.000
413	A	422	VAL	0	0.019	0.019	14.172	-0.126	-0.126	0.000	0.000	0.000	0.000
414	A	423	SER	0	0.030	0.008	16.441	1.165	1.165	0.000	0.000	0.000	0.000
415	A	424	GLU	-1	-0.844	-0.908	18.192	-13.933	-13.933	0.000	0.000	0.000	0.000
416	A	425	MET	0	-0.022	0.004	17.796	-1.431	-1.431	0.000	0.000	0.000	0.000
417	A	426	ILE	0	-0.041	-0.016	16.878	0.791	0.791	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.054	0.035	18.837	-0.653	-0.653	0.000	0.000	0.000	0.000
419	A	428	LYS	1	0.831	0.897	16.116	18.719	18.719	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.949	0.974	21.213	11.797	11.797	0.000	0.000	0.000	0.000
421	A	430	LYS	1	0.943	0.963	22.345	12.705	12.705	0.000	0.000	0.000	0.000
422	A	431	GLY	0	-0.015	-0.002	19.568	0.292	0.292	0.000	0.000	0.000	0.000
423	A	432	LYS	1	0.833	0.915	20.545	12.666	12.666	0.000	0.000	0.000	0.000
424	A	433	VAL	0	0.031	0.009	20.525	-0.213	-0.213	0.000	0.000	0.000	0.000
425	A	434	ILE	0	-0.035	-0.012	23.069	0.688	0.688	0.000	0.000	0.000	0.000
426	A	435	THR	0	-0.026	-0.018	24.927	-0.274	-0.274	0.000	0.000	0.000	0.000
427	A	436	ASN	0	0.033	0.016	27.379	0.449	0.449	0.000	0.000	0.000	0.000
428	A	437	ASN	0	0.047	0.028	27.872	0.454	0.454	0.000	0.000	0.000	0.000
429	A	438	TRP	0	-0.032	-0.025	31.372	0.007	0.007	0.000	0.000	0.000	0.000
430	A	439	ALA	0	0.038	0.013	34.839	0.040	0.040	0.000	0.000	0.000	0.000
431	A	440	GLY	0	-0.014	-0.012	37.669	0.151	0.151	0.000	0.000	0.000	0.000
432	A	441	SER	0	0.032	-0.020	38.934	-0.077	-0.077	0.000	0.000	0.000	0.000
433	A	442	HIS	0	-0.014	-0.013	40.359	-0.075	-0.075	0.000	0.000	0.000	0.000
434	A	443	HIS	0	-0.079	-0.037	39.535	0.048	0.048	0.000	0.000	0.000	0.000
435	A	444	HIS	0	-0.008	0.003	38.109	0.065	0.065	0.000	0.000	0.000	0.000
436	A	445	HIS	0	-0.071	-0.040	35.436	-0.246	-0.246	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)