FMO DATABASE

FMODB ID: JR239

Calculation Name: 4N0R-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nickel (ii) ion

Ligand 3-letter code: NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4N0R

Chain ID: A

ChEMBL ID:

UniProt ID: A6KXB7

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	512
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10963700.396218
FMO2-HF: Nuclear repulsion	10755112.910693
FMO2-HF: Total energy	-208587.485526
FMO2-MP2: Total energy	-209195.890589

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:23:GLN)

Summations of interaction energy for fragment #1(A:23:GLN)

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.
33.473	40.545	1.465	-3.08	-5.46	-0.02

Interaction energy analysis for fragmet #1(A:23:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / 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	25	LYS	1	0.961	0.985	3.489	41.393	43.985	-0.022	-0.992	-1.578	-0.003
4	A	26	VAL	0	-0.035	-0.005	2.503	-8.106	-6.939	1.209	-0.778	-1.599	-0.006
5	A	27	GLU	-1	-0.773	-0.871	4.756	-20.246	-20.151	-0.001	-0.010	-0.084	0.000
10	A	32	PHE	0	-0.018	0.002	2.749	-10.507	-8.050	0.265	-1.131	-1.591	-0.011
11	A	33	GLU	-1	-0.852	-0.915	3.121	-25.840	-25.480	0.014	-0.070	-0.305	0.000
12	A	34	LEU	0	-0.040	-0.001	3.995	-9.898	-9.585	0.001	-0.077	-0.238	0.000
80	A	102	PHE	0	-0.032	-0.012	4.742	-5.816	-5.728	-0.001	-0.022	-0.065	0.000
6	A	28	CYS	0	-0.043	-0.018	8.186	-1.162	-1.162	0.000	0.000	0.000	0.000
7	A	29	TRP	0	0.008	-0.002	10.897	0.385	0.385	0.000	0.000	0.000	0.000
8	A	30	ASP	-1	-0.817	-0.871	6.024	-28.518	-28.518	0.000	0.000	0.000	0.000
9	A	31	ARG	1	0.811	0.874	6.024	28.138	28.138	0.000	0.000	0.000	0.000
13	A	35	SER	0	-0.001	-0.007	6.582	5.122	5.122	0.000	0.000	0.000	0.000
14	A	36	PHE	0	-0.013	-0.010	8.832	-1.309	-1.309	0.000	0.000	0.000	0.000
15	A	37	LYS	1	0.934	0.982	11.663	21.064	21.064	0.000	0.000	0.000	0.000
16	A	38	GLN	0	-0.035	-0.036	14.520	-0.275	-0.275	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.031	0.023	17.836	0.294	0.294	0.000	0.000	0.000	0.000
18	A	40	THR	0	0.007	0.013	21.209	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.967	0.986	23.616	10.044	10.044	0.000	0.000	0.000	0.000
20	A	42	GLY	0	0.025	0.019	26.779	0.400	0.400	0.000	0.000	0.000	0.000
21	A	43	ASN	0	0.046	0.012	26.274	-0.575	-0.575	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.025	-0.017	21.349	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	45	PHE	0	-0.008	-0.008	20.601	-0.808	-0.808	0.000	0.000	0.000	0.000
24	A	46	ASP	-1	-0.803	-0.874	23.316	-11.355	-11.355	0.000	0.000	0.000	0.000
25	A	47	ILE	0	-0.122	-0.048	19.951	0.151	0.151	0.000	0.000	0.000	0.000
26	A	48	ARG	1	0.966	0.987	20.691	13.705	13.705	0.000	0.000	0.000	0.000
27	A	49	LEU	0	-0.013	-0.009	13.519	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	50	SER	0	0.037	0.036	15.740	0.057	0.057	0.000	0.000	0.000	0.000
29	A	51	ALA	0	0.013	-0.005	12.341	-0.703	-0.703	0.000	0.000	0.000	0.000
30	A	52	THR	0	-0.052	-0.017	14.256	0.764	0.764	0.000	0.000	0.000	0.000
31	A	53	PHE	0	0.009	0.002	7.910	-1.213	-1.213	0.000	0.000	0.000	0.000
32	A	54	VAL	0	-0.038	-0.041	13.045	1.893	1.893	0.000	0.000	0.000	0.000
33	A	55	CYS	0	0.007	0.010	13.636	-1.185	-1.185	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.026	0.007	15.545	1.049	1.049	0.000	0.000	0.000	0.000
35	A	57	LYS	1	0.935	0.956	19.108	12.816	12.816	0.000	0.000	0.000	0.000
36	A	58	GLU	-1	-0.820	-0.874	16.066	-16.883	-16.883	0.000	0.000	0.000	0.000
37	A	59	LYS	1	0.932	0.954	16.840	14.029	14.029	0.000	0.000	0.000	0.000
38	A	60	LYS	1	0.875	0.939	14.772	17.764	17.764	0.000	0.000	0.000	0.000
39	A	61	THR	0	0.004	0.001	15.728	-1.060	-1.060	0.000	0.000	0.000	0.000
40	A	62	VAL	0	-0.008	0.013	12.118	0.673	0.673	0.000	0.000	0.000	0.000
41	A	63	GLU	-1	-0.804	-0.909	15.561	-15.650	-15.650	0.000	0.000	0.000	0.000
42	A	64	GLY	0	-0.033	-0.023	14.011	-1.465	-1.465	0.000	0.000	0.000	0.000
43	A	65	PHE	0	-0.019	-0.003	12.275	1.171	1.171	0.000	0.000	0.000	0.000
44	A	66	TYR	0	0.025	0.022	15.337	-1.377	-1.377	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.749	-0.856	13.524	-20.416	-20.416	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.100	0.064	16.298	0.282	0.282	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.907	-0.964	17.147	-17.522	-17.522	0.000	0.000	0.000	0.000
48	A	70	ASN	0	-0.056	-0.026	17.533	-0.467	-0.467	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.020	-0.022	12.569	-1.137	-1.137	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.004	-0.013	13.993	0.743	0.743	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.805	0.867	8.514	25.005	25.005	0.000	0.000	0.000	0.000
52	A	74	ILE	0	-0.001	-0.009	9.650	2.330	2.330	0.000	0.000	0.000	0.000
53	A	75	ARG	1	0.737	0.841	8.206	21.032	21.032	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.003	-0.008	7.857	2.899	2.899	0.000	0.000	0.000	0.000
55	A	77	MET	0	0.025	0.027	8.035	-2.831	-2.831	0.000	0.000	0.000	0.000
56	A	78	PRO	0	-0.041	-0.001	7.802	2.155	2.155	0.000	0.000	0.000	0.000
57	A	79	ALA	0	0.024	0.003	10.978	0.206	0.206	0.000	0.000	0.000	0.000
58	A	80	VAL	0	-0.009	-0.002	13.266	1.195	1.195	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.037	0.019	12.204	-1.692	-1.692	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.006	-0.004	12.120	1.773	1.773	0.000	0.000	0.000	0.000
61	A	83	GLU	-1	-0.847	-0.902	11.099	-30.706	-30.706	0.000	0.000	0.000	0.000
62	A	84	TRP	0	-0.020	-0.004	9.487	2.332	2.332	0.000	0.000	0.000	0.000
63	A	85	ARG	1	0.938	0.963	9.910	17.551	17.551	0.000	0.000	0.000	0.000
64	A	86	TYR	0	0.022	0.020	6.074	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	87	VAL	0	-0.072	-0.046	11.183	0.641	0.641	0.000	0.000	0.000	0.000
66	A	88	THR	0	-0.007	-0.012	11.720	0.250	0.250	0.000	0.000	0.000	0.000
67	A	89	SER	0	-0.040	-0.010	14.252	1.470	1.470	0.000	0.000	0.000	0.000
68	A	90	SER	0	0.007	-0.017	17.360	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	91	SER	0	0.005	0.002	19.283	0.370	0.370	0.000	0.000	0.000	0.000
70	A	92	ILE	0	0.029	0.024	19.808	0.617	0.617	0.000	0.000	0.000	0.000
71	A	93	GLY	0	0.024	0.001	19.510	-0.750	-0.750	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.038	0.023	17.926	-0.471	-0.471	0.000	0.000	0.000	0.000
73	A	95	MET	0	0.004	0.012	14.991	-1.795	-1.795	0.000	0.000	0.000	0.000
74	A	96	ASN	0	0.007	0.032	15.428	-0.791	-0.791	0.000	0.000	0.000	0.000
75	A	97	GLY	0	-0.001	0.001	16.943	0.176	0.176	0.000	0.000	0.000	0.000
76	A	98	ARG	1	0.881	0.942	11.805	22.673	22.673	0.000	0.000	0.000	0.000
77	A	99	LYS	1	0.959	0.966	11.540	18.105	18.105	0.000	0.000	0.000	0.000
78	A	100	GLY	0	0.019	0.007	8.112	-1.022	-1.022	0.000	0.000	0.000	0.000
79	A	101	THR	0	-0.005	-0.012	7.716	3.437	3.437	0.000	0.000	0.000	0.000
81	A	103	THR	0	-0.006	-0.019	6.735	4.074	4.074	0.000	0.000	0.000	0.000
82	A	104	VAL	0	-0.040	-0.018	6.617	-4.569	-4.569	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.000	-0.002	8.448	2.865	2.865	0.000	0.000	0.000	0.000
84	A	106	PRO	0	0.038	-0.008	10.667	-0.445	-0.445	0.000	0.000	0.000	0.000
85	A	107	ALA	0	-0.011	0.014	11.534	-1.086	-1.086	0.000	0.000	0.000	0.000
86	A	108	GLY	0	0.042	0.017	11.746	1.178	1.178	0.000	0.000	0.000	0.000
87	A	109	LYS	1	0.842	0.897	13.372	14.336	14.336	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.849	-0.917	15.350	-14.070	-14.070	0.000	0.000	0.000	0.000
89	A	111	ASN	0	-0.086	-0.053	10.420	1.132	1.132	0.000	0.000	0.000	0.000
90	A	112	HIS	1	0.875	0.916	13.846	14.349	14.349	0.000	0.000	0.000	0.000
91	A	113	GLY	0	0.052	0.021	14.404	0.336	0.336	0.000	0.000	0.000	0.000
92	A	114	MET	0	-0.031	-0.012	15.434	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	115	VAL	0	-0.007	0.016	17.698	0.389	0.389	0.000	0.000	0.000	0.000
94	A	116	LEU	0	-0.020	-0.007	20.771	-0.155	-0.155	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.020	0.000	23.887	0.307	0.307	0.000	0.000	0.000	0.000
96	A	118	ASP	-1	-0.803	-0.877	27.557	-10.200	-10.200	0.000	0.000	0.000	0.000
97	A	119	GLY	0	0.008	-0.003	29.635	0.314	0.314	0.000	0.000	0.000	0.000
98	A	120	GLU	-1	-0.829	-0.918	32.731	-8.087	-8.087	0.000	0.000	0.000	0.000
99	A	121	HIS	0	-0.010	-0.002	34.444	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	122	ASN	0	-0.006	-0.002	31.429	0.115	0.115	0.000	0.000	0.000	0.000
101	A	123	PHE	0	0.060	0.021	26.198	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	124	LYS	1	0.835	0.923	24.646	10.818	10.818	0.000	0.000	0.000	0.000
103	A	125	TYR	0	0.019	0.010	19.060	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.008	-0.003	17.667	0.382	0.382	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.790	-0.855	18.232	-14.086	-14.086	0.000	0.000	0.000	0.000
106	A	128	GLY	0	-0.025	-0.006	20.101	0.432	0.432	0.000	0.000	0.000	0.000
107	A	129	THR	0	-0.072	-0.055	21.483	0.717	0.717	0.000	0.000	0.000	0.000
108	A	130	ARG	1	0.782	0.879	23.860	9.807	9.807	0.000	0.000	0.000	0.000
109	A	131	TYR	0	0.018	-0.016	23.189	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	132	TYR	0	0.057	0.006	26.029	0.227	0.227	0.000	0.000	0.000	0.000
111	A	133	PRO	0	-0.024	0.009	27.312	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	134	MET	0	0.015	0.024	28.123	0.459	0.459	0.000	0.000	0.000	0.000
113	A	135	GLY	0	0.040	0.018	28.071	-0.279	-0.279	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.022	-0.010	27.821	0.545	0.545	0.000	0.000	0.000	0.000
115	A	137	THR	0	-0.021	-0.009	29.029	-0.284	-0.284	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.016	-0.016	27.761	0.163	0.163	0.000	0.000	0.000	0.000
117	A	139	TYR	0	0.003	-0.001	28.574	-0.383	-0.383	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.004	0.006	28.832	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	141	TRP	0	0.027	-0.003	21.040	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	142	THR	0	0.010	-0.002	22.443	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	143	HIS	0	-0.034	-0.017	25.014	0.009	0.009	0.000	0.000	0.000	0.000
122	A	144	MET	0	-0.037	0.021	27.998	0.376	0.376	0.000	0.000	0.000	0.000
123	A	145	LYS	1	0.998	0.998	28.115	8.358	8.358	0.000	0.000	0.000	0.000
124	A	146	GLU	-1	-0.897	-0.947	23.051	-12.149	-12.149	0.000	0.000	0.000	0.000
125	A	147	THR	0	0.059	0.018	26.338	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.027	-0.013	28.542	0.253	0.253	0.000	0.000	0.000	0.000
127	A	149	GLN	0	0.021	0.029	23.734	-0.550	-0.550	0.000	0.000	0.000	0.000
128	A	150	GLU	-1	-0.926	-0.966	23.079	-11.958	-11.958	0.000	0.000	0.000	0.000
129	A	151	ALA	0	-0.005	-0.002	25.041	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	152	THR	0	0.004	-0.003	25.796	0.210	0.210	0.000	0.000	0.000	0.000
131	A	153	LEU	0	-0.024	-0.007	20.150	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	154	LYS	1	0.854	0.918	23.729	9.430	9.430	0.000	0.000	0.000	0.000
133	A	155	SER	0	0.013	-0.007	26.008	0.210	0.210	0.000	0.000	0.000	0.000
134	A	156	PHE	0	-0.043	-0.035	23.169	0.215	0.215	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.008	0.017	23.854	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	158	GLU	-1	-0.874	-0.908	24.509	-9.415	-9.415	0.000	0.000	0.000	0.000
137	A	159	ALA	0	-0.006	-0.001	28.131	0.341	0.341	0.000	0.000	0.000	0.000
138	A	160	GLY	0	0.027	0.003	27.808	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	161	PHE	0	-0.030	-0.011	26.695	0.009	0.009	0.000	0.000	0.000	0.000
140	A	162	ASN	0	0.083	0.040	23.557	-0.184	-0.184	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.812	0.918	23.337	10.139	10.139	0.000	0.000	0.000	0.000
142	A	164	VAL	0	-0.007	-0.009	23.077	0.437	0.437	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.822	0.905	25.265	9.706	9.706	0.000	0.000	0.000	0.000
144	A	166	MET	0	0.001	0.015	21.765	0.155	0.155	0.000	0.000	0.000	0.000
145	A	167	CYS	0	-0.037	-0.007	26.291	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	168	VAL	0	0.038	0.033	23.174	-0.261	-0.261	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.010	0.002	25.394	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	170	PRO	0	0.026	0.034	28.543	0.094	0.094	0.000	0.000	0.000	0.000
149	A	171	LYS	1	0.859	0.950	30.670	8.741	8.741	0.000	0.000	0.000	0.000
150	A	172	ASN	0	-0.046	-0.020	33.816	0.200	0.200	0.000	0.000	0.000	0.000
151	A	173	TYR	0	-0.021	-0.029	37.412	0.061	0.061	0.000	0.000	0.000	0.000
152	A	174	SER	0	0.014	0.003	39.697	0.059	0.059	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.009	-0.016	40.743	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	176	VAL	0	-0.006	0.016	34.906	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.918	0.939	37.980	7.484	7.484	0.000	0.000	0.000	0.000
156	A	178	ASP	-1	-0.827	-0.893	34.262	-8.444	-8.444	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.765	-0.860	34.529	-8.726	-8.726	0.000	0.000	0.000	0.000
158	A	180	PRO	0	-0.035	-0.003	29.382	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	181	ALA	0	-0.002	-0.009	28.053	0.093	0.093	0.000	0.000	0.000	0.000
160	A	182	LEU	0	-0.019	0.003	23.125	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	183	TYR	0	-0.019	-0.049	27.054	0.265	0.265	0.000	0.000	0.000	0.000
162	A	184	PRO	0	-0.029	0.001	25.133	-0.352	-0.352	0.000	0.000	0.000	0.000
163	A	185	PHE	0	-0.006	-0.012	25.504	-0.387	-0.387	0.000	0.000	0.000	0.000
164	A	186	GLU	-1	-0.858	-0.931	26.117	-11.500	-11.500	0.000	0.000	0.000	0.000
165	A	187	ILE	0	-0.062	-0.037	28.892	0.264	0.264	0.000	0.000	0.000	0.000
166	A	188	GLU	-1	-0.908	-0.933	32.592	-9.093	-9.093	0.000	0.000	0.000	0.000
167	A	189	LYS	1	0.803	0.878	34.858	7.989	7.989	0.000	0.000	0.000	0.000
168	A	190	THR	0	-0.007	-0.006	37.319	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	191	ILE	0	-0.025	-0.008	39.519	0.153	0.153	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.841	0.904	43.236	6.944	6.944	0.000	0.000	0.000	0.000
171	A	193	ASP	-1	-0.789	-0.896	45.080	-6.854	-6.854	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.820	0.893	47.075	6.118	6.118	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.848	-0.907	49.219	-5.900	-5.900	0.000	0.000	0.000	0.000
174	A	196	GLY	0	0.006	0.005	49.805	0.029	0.029	0.000	0.000	0.000	0.000
175	A	197	ASN	0	-0.051	-0.023	44.907	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	198	GLU	-1	-0.857	-0.920	41.020	-7.538	-7.538	0.000	0.000	0.000	0.000
177	A	199	ARG	1	0.796	0.897	40.631	7.365	7.365	0.000	0.000	0.000	0.000
178	A	200	LYS	1	0.912	0.967	34.055	8.856	8.856	0.000	0.000	0.000	0.000
179	A	201	GLU	-1	-0.820	-0.886	37.283	-7.890	-7.890	0.000	0.000	0.000	0.000
180	A	202	TRP	0	-0.037	-0.045	31.299	-0.195	-0.195	0.000	0.000	0.000	0.000
181	A	203	ASP	-1	-0.777	-0.887	30.668	-10.094	-10.094	0.000	0.000	0.000	0.000
182	A	204	PHE	0	-0.015	-0.036	30.038	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	205	ASP	-1	-0.908	-0.943	29.118	-10.379	-10.379	0.000	0.000	0.000	0.000
184	A	206	ARG	1	0.845	0.935	25.967	10.486	10.486	0.000	0.000	0.000	0.000
185	A	207	PHE	0	0.006	0.006	22.497	0.278	0.278	0.000	0.000	0.000	0.000
186	A	208	ASP	-1	-0.803	-0.901	23.118	-13.185	-13.185	0.000	0.000	0.000	0.000
187	A	209	PRO	0	-0.042	-0.035	18.018	-0.286	-0.286	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.035	0.026	19.003	-0.623	-0.623	0.000	0.000	0.000	0.000
189	A	211	PHE	0	0.000	0.001	20.398	-0.137	-0.137	0.000	0.000	0.000	0.000
190	A	212	PHE	0	-0.003	-0.013	18.095	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	213	GLN	0	-0.013	-0.012	15.052	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	214	HIS	0	-0.041	-0.025	16.349	-0.887	-0.887	0.000	0.000	0.000	0.000
193	A	215	LEU	0	0.015	0.007	18.833	0.001	0.001	0.000	0.000	0.000	0.000
194	A	216	GLU	-1	-0.739	-0.830	13.351	-20.853	-20.853	0.000	0.000	0.000	0.000
195	A	217	LYS	1	0.940	0.980	14.455	14.449	14.449	0.000	0.000	0.000	0.000
196	A	218	ARG	1	0.838	0.905	15.472	13.439	13.439	0.000	0.000	0.000	0.000
197	A	219	ILE	0	0.016	0.016	15.344	0.296	0.296	0.000	0.000	0.000	0.000
198	A	220	ASP	-1	-0.767	-0.871	10.401	-24.084	-24.084	0.000	0.000	0.000	0.000
199	A	221	GLN	0	-0.026	-0.011	13.530	0.370	0.370	0.000	0.000	0.000	0.000
200	A	222	LEU	0	0.008	0.014	16.081	0.430	0.430	0.000	0.000	0.000	0.000
201	A	223	ASN	0	-0.006	0.002	11.428	1.040	1.040	0.000	0.000	0.000	0.000
202	A	224	ARG	1	0.866	0.925	7.586	24.046	24.046	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.012	0.005	14.795	0.442	0.442	0.000	0.000	0.000	0.000
204	A	226	GLY	0	-0.014	0.012	17.313	0.585	0.585	0.000	0.000	0.000	0.000
205	A	227	ILE	0	-0.082	-0.038	18.721	0.607	0.607	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.802	-0.903	19.204	-15.191	-15.191	0.000	0.000	0.000	0.000
207	A	229	ALA	0	0.003	-0.009	19.455	0.618	0.618	0.000	0.000	0.000	0.000
208	A	230	ASP	-1	-0.815	-0.900	21.251	-11.229	-11.229	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.009	0.004	19.692	0.373	0.373	0.000	0.000	0.000	0.000
210	A	232	ILE	0	-0.014	-0.010	24.265	0.174	0.174	0.000	0.000	0.000	0.000
211	A	233	LEU	0	-0.029	-0.008	23.424	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	234	PHE	0	0.030	0.020	27.090	0.016	0.016	0.000	0.000	0.000	0.000
213	A	235	HIS	0	-0.008	-0.012	30.598	0.284	0.284	0.000	0.000	0.000	0.000
214	A	236	PRO	0	0.029	0.033	33.745	0.037	0.037	0.000	0.000	0.000	0.000
215	A	237	TYR	0	-0.047	-0.068	33.997	0.194	0.194	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.698	-0.834	35.019	-8.830	-8.830	0.000	0.000	0.000	0.000
217	A	239	LYS	1	0.876	0.918	37.189	7.778	7.778	0.000	0.000	0.000	0.000
218	A	240	GLY	0	0.023	0.033	39.168	0.198	0.198	0.000	0.000	0.000	0.000
219	A	241	ARG	1	0.753	0.888	37.334	8.482	8.482	0.000	0.000	0.000	0.000
220	A	242	TRP	0	-0.051	-0.059	34.121	0.006	0.006	0.000	0.000	0.000	0.000
221	A	243	GLY	0	0.027	0.012	35.865	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	244	PHE	0	0.041	-0.010	31.282	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	245	ASP	-1	-0.874	-0.935	33.080	-8.384	-8.384	0.000	0.000	0.000	0.000
224	A	246	ALA	0	-0.020	-0.024	35.379	0.058	0.058	0.000	0.000	0.000	0.000
225	A	247	MET	0	-0.038	0.017	29.786	0.058	0.058	0.000	0.000	0.000	0.000
226	A	248	SER	0	0.030	0.003	35.302	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	249	ASN	0	0.037	-0.011	33.814	-0.429	-0.429	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.858	-0.902	32.180	-9.157	-9.157	0.000	0.000	0.000	0.000
229	A	251	VAL	0	0.025	0.017	30.425	-0.451	-0.451	0.000	0.000	0.000	0.000
230	A	252	ASN	0	-0.037	-0.036	29.222	-0.526	-0.526	0.000	0.000	0.000	0.000
231	A	253	VAL	0	0.019	0.006	27.998	-0.432	-0.432	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.789	0.889	26.039	10.960	10.960	0.000	0.000	0.000	0.000
233	A	255	TYR	0	-0.027	-0.040	24.175	-0.831	-0.831	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.005	0.007	23.575	-0.623	-0.623	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.876	0.948	22.182	12.924	12.924	0.000	0.000	0.000	0.000
236	A	258	TYR	0	-0.025	-0.002	18.527	-1.026	-1.026	0.000	0.000	0.000	0.000
237	A	259	ILE	0	0.008	-0.003	18.802	-0.973	-0.973	0.000	0.000	0.000	0.000
238	A	260	THR	0	-0.036	-0.036	18.322	-0.798	-0.798	0.000	0.000	0.000	0.000
239	A	261	ALA	0	-0.019	-0.005	16.200	-0.978	-0.978	0.000	0.000	0.000	0.000
240	A	262	ARG	1	0.724	0.842	14.252	17.208	17.208	0.000	0.000	0.000	0.000
241	A	263	LEU	0	0.046	0.006	13.412	-1.558	-1.558	0.000	0.000	0.000	0.000
242	A	264	ALA	0	0.015	0.017	15.198	-0.195	-0.195	0.000	0.000	0.000	0.000
243	A	265	SER	0	-0.045	-0.010	10.150	-0.391	-0.391	0.000	0.000	0.000	0.000
244	A	266	PHE	0	0.004	-0.011	11.219	-1.755	-1.755	0.000	0.000	0.000	0.000
245	A	267	ARG	1	0.829	0.884	9.818	23.503	23.503	0.000	0.000	0.000	0.000
246	A	268	ASN	0	0.013	-0.001	14.663	-0.043	-0.043	0.000	0.000	0.000	0.000
247	A	269	VAL	0	-0.014	0.015	16.719	0.867	0.867	0.000	0.000	0.000	0.000
248	A	270	TRP	0	-0.064	-0.048	18.907	0.421	0.421	0.000	0.000	0.000	0.000
249	A	271	TRP	0	0.003	-0.021	18.658	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	272	SER	0	0.008	0.014	24.497	0.519	0.519	0.000	0.000	0.000	0.000
251	A	273	MET	0	-0.029	-0.007	27.850	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	274	ALA	0	-0.004	-0.004	29.463	0.088	0.088	0.000	0.000	0.000	0.000
253	A	275	ASN	0	0.055	0.011	31.939	-0.310	-0.310	0.000	0.000	0.000	0.000
254	A	276	GLU	-1	-0.837	-0.895	33.759	-7.769	-7.769	0.000	0.000	0.000	0.000
255	A	277	TRP	0	0.065	0.015	35.905	0.137	0.137	0.000	0.000	0.000	0.000
256	A	278	ASP	-1	-0.792	-0.870	37.258	-7.504	-7.504	0.000	0.000	0.000	0.000
257	A	279	TYR	0	-0.053	-0.033	40.152	0.217	0.217	0.000	0.000	0.000	0.000
258	A	280	VAL	0	-0.037	-0.017	35.950	0.053	0.053	0.000	0.000	0.000	0.000
259	A	281	LYS	1	0.928	0.955	39.352	6.699	6.699	0.000	0.000	0.000	0.000
260	A	282	ALA	0	-0.011	0.014	39.006	0.134	0.134	0.000	0.000	0.000	0.000
261	A	283	LYS	1	0.845	0.950	33.383	8.895	8.895	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.005	-0.026	39.072	0.132	0.132	0.000	0.000	0.000	0.000
263	A	285	VAL	0	0.011	-0.013	38.943	-0.211	-0.211	0.000	0.000	0.000	0.000
264	A	286	ASP	-1	-0.867	-0.934	38.444	-7.822	-7.822	0.000	0.000	0.000	0.000
265	A	287	ASP	-1	-0.779	-0.844	36.405	-8.410	-8.410	0.000	0.000	0.000	0.000
266	A	288	TRP	0	0.013	-0.001	32.298	-0.464	-0.464	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.858	0.932	33.568	7.565	7.565	0.000	0.000	0.000	0.000
268	A	290	LEU	0	0.009	0.015	33.088	-0.259	-0.259	0.000	0.000	0.000	0.000
269	A	291	LEU	0	-0.007	0.001	30.463	-0.400	-0.400	0.000	0.000	0.000	0.000
270	A	292	THR	0	0.000	-0.036	28.981	-0.471	-0.471	0.000	0.000	0.000	0.000
271	A	293	LYS	1	0.864	0.918	28.552	8.976	8.976	0.000	0.000	0.000	0.000
272	A	294	THR	0	0.013	0.004	26.540	-0.353	-0.353	0.000	0.000	0.000	0.000
273	A	295	VAL	0	0.000	0.002	23.475	-0.553	-0.553	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.041	-0.025	23.579	-0.568	-0.568	0.000	0.000	0.000	0.000
275	A	297	GLU	-1	-0.947	-0.978	24.232	-11.182	-11.182	0.000	0.000	0.000	0.000
276	A	298	ASN	0	-0.074	-0.047	21.343	-0.671	-0.671	0.000	0.000	0.000	0.000
277	A	299	ASP	-1	-0.722	-0.846	19.279	-16.099	-16.099	0.000	0.000	0.000	0.000
278	A	300	PRO	0	-0.072	-0.042	16.326	0.254	0.254	0.000	0.000	0.000	0.000
279	A	301	TYR	0	-0.033	-0.024	12.687	-1.032	-1.032	0.000	0.000	0.000	0.000
280	A	302	ARG	1	0.800	0.927	18.217	11.986	11.986	0.000	0.000	0.000	0.000
281	A	303	HIS	1	0.832	0.888	16.159	16.682	16.682	0.000	0.000	0.000	0.000
282	A	304	LEU	0	-0.011	0.002	21.252	0.528	0.528	0.000	0.000	0.000	0.000
283	A	305	CYS	0	-0.049	-0.024	24.179	-0.212	-0.212	0.000	0.000	0.000	0.000
284	A	306	SER	0	-0.003	-0.024	26.866	0.434	0.434	0.000	0.000	0.000	0.000
285	A	307	ILE	0	-0.020	-0.009	30.027	-0.237	-0.237	0.000	0.000	0.000	0.000
286	A	308	HIS	0	0.074	0.066	32.698	0.171	0.171	0.000	0.000	0.000	0.000
287	A	309	GLY	0	0.018	-0.010	34.745	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	310	ALA	0	-0.005	-0.012	38.345	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	311	THR	0	-0.030	-0.024	41.322	0.010	0.010	0.000	0.000	0.000	0.000
290	A	312	ALA	0	-0.036	-0.010	43.019	0.151	0.151	0.000	0.000	0.000	0.000
291	A	313	THR	0	-0.076	-0.040	41.332	0.151	0.151	0.000	0.000	0.000	0.000
292	A	314	TYR	0	-0.083	-0.063	40.276	-0.282	-0.282	0.000	0.000	0.000	0.000
293	A	315	PHE	0	0.013	0.003	36.309	0.086	0.086	0.000	0.000	0.000	0.000
294	A	316	ASP	-1	-0.766	-0.863	38.907	-7.528	-7.528	0.000	0.000	0.000	0.000
295	A	317	TYR	0	-0.044	-0.047	34.594	-0.096	-0.096	0.000	0.000	0.000	0.000
296	A	318	TRP	0	0.008	0.003	35.692	-0.291	-0.291	0.000	0.000	0.000	0.000
297	A	319	MET	0	-0.027	-0.002	34.334	0.006	0.006	0.000	0.000	0.000	0.000
298	A	320	PRO	0	-0.018	-0.008	32.565	-0.157	-0.157	0.000	0.000	0.000	0.000
299	A	321	GLU	-1	-0.794	-0.895	29.735	-9.831	-9.831	0.000	0.000	0.000	0.000
300	A	322	PHE	0	-0.001	0.007	28.953	-0.432	-0.432	0.000	0.000	0.000	0.000
301	A	323	THR	0	0.010	0.009	26.308	0.039	0.039	0.000	0.000	0.000	0.000
302	A	324	HIS	0	0.045	0.021	27.136	0.045	0.045	0.000	0.000	0.000	0.000
303	A	325	VAL	0	-0.004	0.025	31.575	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	326	SER	0	-0.045	-0.041	31.578	-0.109	-0.109	0.000	0.000	0.000	0.000
305	A	327	ILE	0	0.000	-0.004	33.723	0.046	0.046	0.000	0.000	0.000	0.000
306	A	328	GLN	0	-0.034	-0.015	37.010	0.055	0.055	0.000	0.000	0.000	0.000
307	A	329	ASP	-1	-0.757	-0.890	39.124	-6.808	-6.808	0.000	0.000	0.000	0.000
308	A	330	GLU	-1	-0.901	-0.947	41.528	-6.983	-6.983	0.000	0.000	0.000	0.000
309	A	331	ALA	0	-0.012	-0.005	43.684	0.080	0.080	0.000	0.000	0.000	0.000
310	A	332	PRO	0	-0.013	-0.015	41.824	0.091	0.091	0.000	0.000	0.000	0.000
311	A	333	VAL	0	0.001	0.022	39.950	0.003	0.003	0.000	0.000	0.000	0.000
312	A	334	LEU	0	-0.014	-0.001	43.290	0.069	0.069	0.000	0.000	0.000	0.000
313	A	335	SER	0	-0.011	-0.010	46.179	0.134	0.134	0.000	0.000	0.000	0.000
314	A	336	SER	0	0.035	0.010	43.599	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	337	THR	0	0.022	0.008	44.556	-0.139	-0.139	0.000	0.000	0.000	0.000
316	A	338	ALA	0	-0.005	0.022	46.445	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	339	SER	0	0.006	-0.022	41.165	-0.152	-0.152	0.000	0.000	0.000	0.000
318	A	340	ALA	0	0.024	0.004	41.811	-0.139	-0.139	0.000	0.000	0.000	0.000
319	A	341	THR	0	-0.075	-0.047	43.220	0.008	0.008	0.000	0.000	0.000	0.000
320	A	342	LEU	0	0.015	0.002	40.297	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	343	ARG	1	0.830	0.935	37.602	7.728	7.728	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.918	0.949	40.274	6.895	6.895	0.000	0.000	0.000	0.000
323	A	345	ILE	0	-0.024	0.008	42.724	0.058	0.058	0.000	0.000	0.000	0.000
324	A	346	TYR	0	-0.003	-0.013	37.973	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	347	ARG	1	0.792	0.895	38.332	7.598	7.598	0.000	0.000	0.000	0.000
326	A	348	LYS	1	0.832	0.923	33.135	8.948	8.948	0.000	0.000	0.000	0.000
327	A	349	PRO	0	-0.015	0.007	30.438	0.225	0.225	0.000	0.000	0.000	0.000
328	A	350	VAL	0	0.018	0.004	33.329	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	351	ILE	0	-0.010	-0.005	29.436	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	352	CYS	0	0.021	0.024	33.984	0.121	0.121	0.000	0.000	0.000	0.000
331	A	353	ASP	-1	-0.752	-0.854	31.080	-9.851	-9.851	0.000	0.000	0.000	0.000
332	A	354	GLU	-1	-0.910	-0.955	33.966	-8.257	-8.257	0.000	0.000	0.000	0.000
333	A	355	VAL	0	-0.005	0.002	36.917	0.118	0.118	0.000	0.000	0.000	0.000
334	A	356	GLY	0	0.046	0.030	40.171	0.212	0.212	0.000	0.000	0.000	0.000
335	A	357	TYR	0	0.003	-0.018	34.741	-0.131	-0.131	0.000	0.000	0.000	0.000
336	A	358	GLU	-1	-0.701	-0.796	38.996	-7.287	-7.287	0.000	0.000	0.000	0.000
337	A	359	GLY	0	0.011	-0.001	40.041	-0.195	-0.195	0.000	0.000	0.000	0.000
338	A	360	ASN	0	-0.006	-0.002	42.492	0.042	0.042	0.000	0.000	0.000	0.000
339	A	361	LEU	0	-0.001	0.020	41.256	0.116	0.116	0.000	0.000	0.000	0.000
340	A	362	PRO	0	0.031	0.015	45.677	0.080	0.080	0.000	0.000	0.000	0.000
341	A	363	TYR	0	-0.004	-0.014	44.156	0.073	0.073	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.970	0.971	45.887	6.206	6.206	0.000	0.000	0.000	0.000
343	A	365	TRP	0	0.128	0.067	40.062	0.017	0.017	0.000	0.000	0.000	0.000
344	A	366	GLY	0	0.026	-0.010	41.637	-0.170	-0.170	0.000	0.000	0.000	0.000
345	A	367	ARG	1	0.866	0.939	42.665	6.224	6.224	0.000	0.000	0.000	0.000
346	A	368	LEU	0	0.019	0.022	41.318	0.170	0.170	0.000	0.000	0.000	0.000
347	A	369	SER	0	0.048	0.011	43.975	-0.072	-0.072	0.000	0.000	0.000	0.000
348	A	370	PRO	0	0.010	0.003	41.594	-0.090	-0.090	0.000	0.000	0.000	0.000
349	A	371	GLN	0	0.044	0.039	42.025	-0.139	-0.139	0.000	0.000	0.000	0.000
350	A	372	GLN	0	-0.001	-0.015	44.052	0.092	0.092	0.000	0.000	0.000	0.000
351	A	373	MET	0	-0.034	0.004	38.136	-0.124	-0.124	0.000	0.000	0.000	0.000
352	A	374	THR	0	-0.033	-0.039	39.612	-0.215	-0.215	0.000	0.000	0.000	0.000
353	A	375	CYS	-1	-0.813	-0.816	40.690	-6.675	-6.675	0.000	0.000	0.000	0.000
354	A	376	PHE	0	0.038	0.013	41.059	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	377	ILE	0	0.020	0.000	35.395	-0.100	-0.100	0.000	0.000	0.000	0.000
356	A	378	LEU	0	0.001	0.003	38.405	-0.114	-0.114	0.000	0.000	0.000	0.000
357	A	379	ASN	0	-0.007	-0.020	40.498	0.029	0.029	0.000	0.000	0.000	0.000
358	A	380	GLY	0	0.071	0.030	39.074	0.041	0.041	0.000	0.000	0.000	0.000
359	A	381	LEU	0	-0.025	-0.008	33.983	-0.050	-0.050	0.000	0.000	0.000	0.000
360	A	382	LEU	0	-0.006	-0.001	37.943	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	383	GLY	0	0.026	0.010	41.252	0.117	0.117	0.000	0.000	0.000	0.000
362	A	384	GLY	0	-0.017	-0.001	37.895	0.033	0.033	0.000	0.000	0.000	0.000
363	A	385	ILE	0	-0.111	-0.044	36.171	-0.149	-0.149	0.000	0.000	0.000	0.000
364	A	386	TYR	0	-0.008	-0.010	32.120	-0.077	-0.077	0.000	0.000	0.000	0.000
365	A	387	VAL	0	-0.008	-0.003	33.792	0.123	0.123	0.000	0.000	0.000	0.000
366	A	388	THR	0	-0.070	-0.027	31.274	-0.266	-0.266	0.000	0.000	0.000	0.000
367	A	389	HIS	1	0.876	0.942	32.651	8.857	8.857	0.000	0.000	0.000	0.000
368	A	390	GLY	0	0.026	-0.013	33.231	-0.259	-0.259	0.000	0.000	0.000	0.000
369	A	391	GLU	-1	-0.829	-0.923	35.048	-7.936	-7.936	0.000	0.000	0.000	0.000
370	A	392	CYS	0	-0.071	-0.019	36.255	-0.184	-0.184	0.000	0.000	0.000	0.000
371	A	393	TYR	0	0.013	-0.015	38.977	0.270	0.270	0.000	0.000	0.000	0.000
372	A	394	GLN	0	0.006	0.004	40.375	-0.083	-0.083	0.000	0.000	0.000	0.000
373	A	395	GLN	0	0.018	0.014	41.433	0.122	0.122	0.000	0.000	0.000	0.000
374	A	396	GLY	0	0.015	0.011	42.391	-0.087	-0.087	0.000	0.000	0.000	0.000
375	A	397	ASN	0	-0.018	-0.016	41.191	0.036	0.036	0.000	0.000	0.000	0.000
376	A	398	GLU	-1	-0.864	-0.916	38.309	-7.633	-7.633	0.000	0.000	0.000	0.000
377	A	399	PRO	0	-0.049	-0.024	33.756	0.065	0.065	0.000	0.000	0.000	0.000
378	A	400	ILE	0	0.029	0.027	35.891	0.060	0.060	0.000	0.000	0.000	0.000
379	A	401	PHE	0	0.028	0.013	28.624	-0.163	-0.163	0.000	0.000	0.000	0.000
380	A	402	TRP	0	-0.015	-0.019	32.215	-0.277	-0.277	0.000	0.000	0.000	0.000
381	A	403	ALA	0	-0.043	-0.012	32.715	-0.153	-0.153	0.000	0.000	0.000	0.000
382	A	404	GLN	0	0.009	-0.020	31.555	-0.182	-0.182	0.000	0.000	0.000	0.000
383	A	405	GLY	0	0.022	0.026	29.509	-0.218	-0.218	0.000	0.000	0.000	0.000
384	A	406	GLY	0	0.005	-0.017	29.536	0.345	0.345	0.000	0.000	0.000	0.000
385	A	407	SER	0	-0.019	-0.018	30.357	-0.204	-0.204	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.050	-0.014	30.543	0.156	0.156	0.000	0.000	0.000	0.000
387	A	409	LYS	1	0.799	0.863	34.032	7.718	7.718	0.000	0.000	0.000	0.000
388	A	410	GLY	0	0.010	0.017	37.447	0.201	0.201	0.000	0.000	0.000	0.000
389	A	411	GLU	-1	-0.839	-0.919	38.445	-7.351	-7.351	0.000	0.000	0.000	0.000
390	A	412	SER	0	-0.032	-0.049	37.920	-0.131	-0.131	0.000	0.000	0.000	0.000
391	A	413	TRP	0	-0.039	-0.023	32.116	-0.193	-0.193	0.000	0.000	0.000	0.000
392	A	414	LYS	1	0.854	0.933	33.432	7.368	7.368	0.000	0.000	0.000	0.000
393	A	415	ARG	1	0.839	0.896	35.545	7.135	7.135	0.000	0.000	0.000	0.000
394	A	416	VAL	0	0.016	0.010	32.346	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	417	LYS	1	0.870	0.938	28.495	9.553	9.553	0.000	0.000	0.000	0.000
396	A	418	PHE	0	0.014	0.014	32.424	-0.140	-0.140	0.000	0.000	0.000	0.000
397	A	419	LEU	0	0.040	0.002	35.343	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	420	ARG	1	0.797	0.868	25.174	10.579	10.579	0.000	0.000	0.000	0.000
399	A	421	THR	0	-0.032	-0.011	31.976	-0.129	-0.129	0.000	0.000	0.000	0.000
400	A	422	ILE	0	-0.046	-0.016	33.091	0.087	0.087	0.000	0.000	0.000	0.000
401	A	423	ILE	0	-0.017	-0.012	31.829	0.057	0.057	0.000	0.000	0.000	0.000
402	A	424	GLU	-1	-0.860	-0.908	27.832	-10.484	-10.484	0.000	0.000	0.000	0.000
403	A	425	ALA	0	-0.036	-0.002	31.284	-0.119	-0.119	0.000	0.000	0.000	0.000
404	A	426	ALA	0	-0.015	0.002	33.998	0.257	0.257	0.000	0.000	0.000	0.000
405	A	427	PRO	0	-0.052	-0.015	33.777	-0.243	-0.243	0.000	0.000	0.000	0.000
406	A	428	HIS	0	-0.053	-0.045	34.112	-0.264	-0.264	0.000	0.000	0.000	0.000
407	A	429	PRO	0	-0.064	-0.035	32.580	0.014	0.014	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.010	0.026	35.050	0.171	0.171	0.000	0.000	0.000	0.000
409	A	431	GLU	-1	-0.849	-0.924	38.314	-7.695	-7.695	0.000	0.000	0.000	0.000
410	A	432	MET	0	-0.019	0.005	41.189	0.064	0.064	0.000	0.000	0.000	0.000
411	A	433	ALA	0	-0.022	-0.001	44.990	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	434	ASP	-1	-0.857	-0.949	46.868	-5.895	-5.895	0.000	0.000	0.000	0.000
413	A	435	ILE	0	0.023	0.014	45.395	0.092	0.092	0.000	0.000	0.000	0.000
414	A	436	SER	0	-0.024	-0.028	48.858	0.073	0.073	0.000	0.000	0.000	0.000
415	A	437	ARG	1	0.902	0.973	51.676	5.825	5.825	0.000	0.000	0.000	0.000
416	A	438	ASP	-1	-0.736	-0.839	50.602	-5.911	-5.911	0.000	0.000	0.000	0.000
417	A	439	LEU	0	-0.020	-0.018	50.164	-0.112	-0.112	0.000	0.000	0.000	0.000
418	A	440	VAL	0	-0.044	-0.020	48.774	-0.074	-0.074	0.000	0.000	0.000	0.000
419	A	441	THR	0	-0.032	-0.025	47.539	-0.096	-0.096	0.000	0.000	0.000	0.000
420	A	442	SER	0	0.002	-0.009	42.275	0.008	0.008	0.000	0.000	0.000	0.000
421	A	443	THR	0	-0.036	-0.047	42.323	0.033	0.033	0.000	0.000	0.000	0.000
422	A	444	ALA	0	0.053	0.019	37.886	-0.136	-0.136	0.000	0.000	0.000	0.000
423	A	445	GLY	0	0.018	0.011	38.744	-0.217	-0.217	0.000	0.000	0.000	0.000
424	A	446	PRO	0	0.002	0.000	40.966	0.179	0.179	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.848	-0.908	43.511	-6.486	-6.486	0.000	0.000	0.000	0.000
426	A	448	TYR	0	0.010	-0.001	37.875	0.041	0.041	0.000	0.000	0.000	0.000
427	A	449	TYR	0	0.026	0.002	42.945	-0.100	-0.100	0.000	0.000	0.000	0.000
428	A	450	LEU	0	-0.021	-0.010	39.746	-0.041	-0.041	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.011	0.009	44.383	0.018	0.018	0.000	0.000	0.000	0.000
430	A	452	ASN	0	0.020	0.006	46.368	0.079	0.079	0.000	0.000	0.000	0.000
431	A	453	MET	0	-0.014	-0.002	47.906	0.188	0.188	0.000	0.000	0.000	0.000
432	A	454	GLY	0	0.027	0.022	49.637	0.139	0.139	0.000	0.000	0.000	0.000
433	A	455	LYS	1	0.787	0.821	47.736	6.225	6.225	0.000	0.000	0.000	0.000
434	A	456	ASP	-1	-0.924	-0.947	52.309	-5.410	-5.410	0.000	0.000	0.000	0.000
435	A	457	VAL	0	-0.055	-0.021	54.697	-0.019	-0.019	0.000	0.000	0.000	0.000
436	A	458	LYS	1	0.909	0.957	54.034	5.716	5.716	0.000	0.000	0.000	0.000
437	A	459	GLY	0	0.105	0.072	56.380	-0.086	-0.086	0.000	0.000	0.000	0.000
438	A	460	PHE	0	-0.096	-0.059	57.652	-0.011	-0.011	0.000	0.000	0.000	0.000
439	A	461	TRP	0	0.044	0.021	52.537	-0.016	-0.016	0.000	0.000	0.000	0.000
440	A	462	THR	0	0.008	0.007	56.881	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	463	PHE	0	-0.002	-0.006	52.164	-0.067	-0.067	0.000	0.000	0.000	0.000
442	A	464	ASN	0	0.003	0.005	55.066	0.039	0.039	0.000	0.000	0.000	0.000
443	A	465	LEU	0	0.016	0.016	49.732	-0.088	-0.088	0.000	0.000	0.000	0.000
444	A	466	PRO	0	-0.008	0.001	50.310	0.115	0.115	0.000	0.000	0.000	0.000
445	A	467	VAL	0	0.012	0.006	52.257	-0.077	-0.077	0.000	0.000	0.000	0.000
446	A	468	LYS	1	0.787	0.892	47.949	6.385	6.385	0.000	0.000	0.000	0.000
447	A	469	ASN	0	0.051	0.028	45.102	-0.070	-0.070	0.000	0.000	0.000	0.000
448	A	470	ALA	0	0.069	0.022	43.656	-0.132	-0.132	0.000	0.000	0.000	0.000
449	A	471	ASP	-1	-0.928	-0.952	43.625	-6.685	-6.685	0.000	0.000	0.000	0.000
450	A	472	TYR	0	-0.027	0.000	38.670	-0.069	-0.069	0.000	0.000	0.000	0.000
451	A	473	ASN	0	-0.036	-0.028	45.243	0.131	0.131	0.000	0.000	0.000	0.000
452	A	474	LYS	1	0.811	0.894	48.527	5.548	5.548	0.000	0.000	0.000	0.000
453	A	475	LEU	0	-0.008	0.018	50.312	-0.020	-0.020	0.000	0.000	0.000	0.000
454	A	476	GLN	0	0.001	-0.001	51.479	0.057	0.057	0.000	0.000	0.000	0.000
455	A	477	LYS	1	0.991	1.021	53.858	5.208	5.208	0.000	0.000	0.000	0.000
456	A	478	ASN	0	-0.097	-0.068	56.276	-0.026	-0.026	0.000	0.000	0.000	0.000
457	A	479	LYS	1	0.823	0.907	48.390	6.306	6.306	0.000	0.000	0.000	0.000
458	A	480	ARG	1	0.953	0.983	51.798	5.847	5.847	0.000	0.000	0.000	0.000
459	A	481	PHE	0	0.010	0.000	48.018	-0.127	-0.127	0.000	0.000	0.000	0.000
460	A	482	LYS	1	0.896	0.954	45.056	6.722	6.722	0.000	0.000	0.000	0.000
461	A	483	VAL	0	0.000	-0.011	48.521	-0.063	-0.063	0.000	0.000	0.000	0.000
462	A	484	GLU	-1	-0.825	-0.886	42.948	-6.979	-6.979	0.000	0.000	0.000	0.000
463	A	485	ILE	0	0.015	-0.001	46.388	-0.053	-0.053	0.000	0.000	0.000	0.000
464	A	486	ILE	0	-0.016	-0.001	41.194	-0.077	-0.077	0.000	0.000	0.000	0.000
465	A	487	ASP	-1	-0.798	-0.890	44.557	-6.345	-6.345	0.000	0.000	0.000	0.000
466	A	488	VAL	0	0.007	-0.010	40.390	-0.160	-0.160	0.000	0.000	0.000	0.000
467	A	489	TRP	0	-0.010	-0.010	41.498	-0.196	-0.196	0.000	0.000	0.000	0.000
468	A	490	ALA	0	-0.002	-0.017	43.200	-0.083	-0.083	0.000	0.000	0.000	0.000
469	A	491	MET	0	-0.084	-0.025	38.798	-0.179	-0.179	0.000	0.000	0.000	0.000
470	A	492	THR	0	-0.003	0.005	40.604	-0.080	-0.080	0.000	0.000	0.000	0.000
471	A	493	VAL	0	0.022	-0.003	40.598	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	494	THR	0	-0.021	-0.002	43.632	0.018	0.018	0.000	0.000	0.000	0.000
473	A	495	GLU	-1	-0.862	-0.921	46.825	-6.368	-6.368	0.000	0.000	0.000	0.000
474	A	496	TYR	0	-0.017	-0.006	48.274	0.131	0.131	0.000	0.000	0.000	0.000
475	A	497	PRO	0	-0.011	-0.009	51.801	-0.023	-0.023	0.000	0.000	0.000	0.000
476	A	498	VAL	0	-0.063	-0.020	54.178	0.074	0.074	0.000	0.000	0.000	0.000
477	A	499	ILE	0	-0.014	-0.002	51.752	-0.099	-0.099	0.000	0.000	0.000	0.000
478	A	500	PHE	0	-0.021	-0.012	53.333	0.122	0.122	0.000	0.000	0.000	0.000
479	A	501	GLU	-1	-0.858	-0.925	54.900	-5.264	-5.264	0.000	0.000	0.000	0.000
480	A	502	THR	0	-0.017	-0.014	53.840	0.097	0.097	0.000	0.000	0.000	0.000
481	A	503	THR	0	-0.015	-0.011	57.007	0.033	0.033	0.000	0.000	0.000	0.000
482	A	504	GLU	-1	-0.883	-0.962	58.460	-5.034	-5.034	0.000	0.000	0.000	0.000
483	A	505	GLU	-1	-0.830	-0.892	58.437	-5.451	-5.451	0.000	0.000	0.000	0.000
484	A	506	LEU	0	-0.037	-0.020	59.811	0.100	0.100	0.000	0.000	0.000	0.000
485	A	507	ASP	-1	-0.885	-0.949	60.925	-5.041	-5.041	0.000	0.000	0.000	0.000
486	A	508	TYR	0	-0.015	-0.010	56.939	-0.082	-0.082	0.000	0.000	0.000	0.000
487	A	509	ARG	1	0.799	0.887	53.324	5.515	5.515	0.000	0.000	0.000	0.000
488	A	510	VAL	0	-0.018	0.000	55.036	0.052	0.052	0.000	0.000	0.000	0.000
489	A	511	PHE	0	0.025	0.008	56.328	-0.069	-0.069	0.000	0.000	0.000	0.000
490	A	512	ASP	-1	-0.710	-0.834	57.797	-5.259	-5.259	0.000	0.000	0.000	0.000
491	A	513	ILE	0	-0.024	-0.012	59.084	0.088	0.088	0.000	0.000	0.000	0.000
492	A	514	HIS	0	-0.046	-0.022	61.894	0.132	0.132	0.000	0.000	0.000	0.000
493	A	515	HIS	0	-0.029	-0.013	62.381	0.016	0.016	0.000	0.000	0.000	0.000
494	A	516	ARG	1	0.754	0.843	59.299	5.174	5.174	0.000	0.000	0.000	0.000
495	A	517	GLY	0	0.055	0.003	57.548	-0.050	-0.050	0.000	0.000	0.000	0.000
496	A	518	VAL	0	-0.054	-0.022	52.251	0.021	0.021	0.000	0.000	0.000	0.000
497	A	519	ARG	1	0.948	0.969	55.703	5.059	5.059	0.000	0.000	0.000	0.000
498	A	520	ILE	0	-0.013	-0.011	52.362	-0.109	-0.109	0.000	0.000	0.000	0.000
499	A	521	PRO	0	0.014	-0.002	50.672	0.100	0.100	0.000	0.000	0.000	0.000
500	A	522	ASP	-1	-0.858	-0.932	53.803	-5.273	-5.273	0.000	0.000	0.000	0.000
501	A	523	ALA	0	-0.043	-0.028	50.972	0.012	0.012	0.000	0.000	0.000	0.000
502	A	524	PRO	0	-0.002	0.010	49.872	-0.013	-0.013	0.000	0.000	0.000	0.000
503	A	525	TYR	0	-0.021	-0.038	45.169	-0.075	-0.075	0.000	0.000	0.000	0.000
504	A	526	ILE	0	0.018	0.029	45.770	-0.147	-0.147	0.000	0.000	0.000	0.000
505	A	527	VAL	0	-0.026	-0.019	43.555	0.021	0.021	0.000	0.000	0.000	0.000
506	A	528	LEU	0	0.005	0.007	46.301	-0.006	-0.006	0.000	0.000	0.000	0.000
507	A	529	ARG	1	0.841	0.899	38.511	7.322	7.322	0.000	0.000	0.000	0.000
508	A	530	ILE	0	-0.041	-0.017	44.873	0.121	0.121	0.000	0.000	0.000	0.000
509	A	531	THR	0	0.024	0.009	42.545	-0.069	-0.069	0.000	0.000	0.000	0.000
510	A	532	GLU	-1	-0.824	-0.895	45.799	-6.219	-6.219	0.000	0.000	0.000	0.000
511	A	533	VAL	0	-0.120	-0.059	46.326	-0.103	-0.103	0.000	0.000	0.000	0.000
512	A	534	LYS	0	0.061	0.035	40.987	0.927	0.927	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLN)