FMO DATABASE

FMODB ID: 1VKYZ

Calculation Name: 1JMX-A-Xray549

Preferred Name:

Target Type:

Ligand Name: heme c | 2-amino-3-(6,7-dioxo-6,7-dihydro-1h-indol-3-yl)-propionic acid | nickel (ii) ion

Ligand 3-letter code: HEC | TRQ | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JMX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A182

Base Structure: X-ray

Registration Date: 2025-10-11

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	493
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8939684.041403
FMO2-HF: Nuclear repulsion	8750078.278277
FMO2-HF: Total energy	-189605.763125
FMO2-MP2: Total energy	-190157.473399

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-73.553	-73.885	30.062	-15.352	-14.375	0.073

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.015

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	4	GLY	0	0.024	0.007	3.307	5.092	6.520	0.046	-0.617	-0.856	-0.002
5	A	6	SER	0	0.005	-0.026	1.602	-23.358	-32.175	21.791	-8.780	-4.194	0.054
6	A	7	LEU	0	-0.015	-0.002	2.052	0.003	2.873	3.593	-1.983	-4.479	-0.002
7	A	8	LEU	0	-0.014	-0.017	4.426	-1.519	-1.354	0.001	-0.050	-0.116	0.000
9	A	10	ASN	0	0.006	-0.019	2.243	-20.096	-19.088	4.366	-2.370	-3.005	0.037
10	A	11	LYS	1	0.819	0.907	4.663	-12.767	-12.607	-0.001	-0.006	-0.152	0.000
55	A	56	ASP	-1	-0.819	-0.899	2.912	-32.232	-29.762	0.253	-1.424	-1.298	-0.014
56	A	57	ARG	1	0.832	0.909	4.743	4.417	4.448	-0.001	-0.002	-0.028	0.000
58	A	59	THR	0	-0.047	-0.021	3.280	-0.900	-0.547	0.014	-0.120	-0.247	0.000
4	A	5	PRO	0	0.036	0.024	5.846	2.031	2.031	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.015	0.005	6.495	0.052	0.052	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.027	0.002	8.040	-2.422	-2.422	0.000	0.000	0.000	0.000
12	A	13	MET	0	0.039	0.026	10.141	-0.943	-0.943	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.035	-0.004	11.995	0.181	0.181	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.046	-0.014	14.688	-0.579	-0.579	0.000	0.000	0.000	0.000
15	A	16	HIS	0	-0.063	-0.041	14.186	-0.550	-0.550	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.008	-0.008	15.075	0.517	0.517	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.021	-0.012	13.392	-0.204	-0.204	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.835	-0.906	15.525	1.139	1.139	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.026	0.023	16.609	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.043	-0.026	14.752	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.895	-0.946	10.359	3.399	3.399	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.054	-0.028	12.647	-0.392	-0.392	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.044	0.003	9.793	0.774	0.774	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.079	0.062	15.657	-0.334	-0.334	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.835	0.905	17.911	-0.542	-0.542	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.025	-0.014	12.958	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.014	0.007	15.641	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.067	-0.036	17.705	-0.278	-0.278	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.035	-0.037	20.008	-0.210	-0.210	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.746	0.851	19.701	0.559	0.559	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.798	0.909	18.019	0.598	0.598	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.078	0.047	19.671	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.038	0.010	15.802	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.765	-0.869	16.085	-2.107	-2.107	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.045	0.027	18.527	0.136	0.136	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.025	-0.011	14.000	0.262	0.262	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.011	0.006	13.369	0.168	0.168	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.012	-0.001	15.116	0.210	0.210	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.066	-0.035	16.453	0.324	0.324	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.032	0.012	10.454	0.299	0.299	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.003	0.001	14.337	0.308	0.308	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.920	0.956	16.503	0.180	0.180	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.001	0.015	14.958	0.234	0.234	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.017	0.013	13.342	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.035	-0.019	16.451	0.144	0.144	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.069	-0.025	20.169	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.017	0.007	18.020	0.122	0.122	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.048	0.046	17.369	0.277	0.277	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.018	-0.006	10.149	0.190	0.190	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.001	-0.005	11.026	-0.776	-0.776	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.040	-0.021	6.944	1.728	1.728	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.031	0.015	6.202	-1.112	-1.112	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.794	-0.914	8.457	-4.069	-4.069	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.851	-0.916	5.788	-9.721	-9.721	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.875	0.928	8.146	8.684	8.684	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.006	-0.005	6.096	1.994	1.994	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.030	-0.003	7.857	1.397	1.397	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.755	0.842	8.911	5.636	5.636	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.004	-0.001	8.287	0.500	0.500	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.039	0.003	10.302	0.848	0.848	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.008	0.003	13.062	0.464	0.464	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.806	-0.888	13.672	-3.549	-3.549	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.850	0.931	12.087	3.602	3.602	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.065	-0.047	15.752	0.382	0.382	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.085	0.052	18.140	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.010	-0.001	19.609	0.203	0.203	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.068	0.030	23.359	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.029	0.013	25.848	0.034	0.034	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.074	0.051	27.635	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.796	-0.851	26.287	-0.604	-0.604	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.057	-0.040	25.254	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.831	-0.920	28.368	-0.751	-0.751	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.043	-0.015	32.064	0.042	0.042	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.005	-0.014	29.313	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.843	0.884	24.742	1.229	1.229	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.042	-0.051	28.394	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.002	0.009	27.433	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.018	-0.004	23.353	-0.093	-0.093	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.866	-0.927	25.352	-1.139	-1.139	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.774	0.860	25.046	1.106	1.106	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.801	0.890	28.662	0.927	0.927	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.012	-0.010	29.133	0.063	0.063	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.001	0.015	33.140	0.072	0.072	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.029	-0.026	34.451	0.022	0.022	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.007	0.001	36.708	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.704	-0.826	33.288	-0.502	-0.502	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.033	-0.024	37.647	0.047	0.047	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.014	0.007	32.889	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.736	-0.854	38.753	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.061	0.023	40.219	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.041	0.038	39.369	0.025	0.025	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.013	0.003	33.530	0.016	0.016	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.007	-0.025	36.591	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.872	-0.926	38.111	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.078	-0.050	36.058	0.027	0.027	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.075	-0.056	32.555	0.032	0.032	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.016	0.026	33.055	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.868	0.949	35.147	0.055	0.055	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.085	-0.039	32.853	0.028	0.028	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.073	-0.041	29.221	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.016	-0.022	29.142	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.056	0.013	30.622	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.005	-0.002	29.560	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.799	0.894	25.213	0.512	0.512	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.044	-0.020	26.030	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.046	0.024	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.020	0.009	24.536	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.011	-0.001	22.670	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.844	0.940	24.173	0.585	0.585	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.853	0.913	23.486	0.115	0.115	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.041	0.038	25.468	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.079	0.020	28.454	0.016	0.016	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.890	0.928	27.768	-0.463	-0.463	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.771	-0.873	22.906	0.570	0.570	0.000	0.000	0.000	0.000
118	A	119	TRP	0	-0.007	0.005	26.440	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.811	-0.885	29.210	0.388	0.388	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.012	-0.001	25.753	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.082	-0.027	25.727	0.021	0.021	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.033	0.023	28.084	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.002	-0.014	30.347	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.044	-0.012	25.139	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.036	-0.036	27.649	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.021	0.011	30.499	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.006	0.008	31.026	0.008	0.008	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.047	-0.019	26.292	0.087	0.087	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.059	-0.036	26.554	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.080	0.037	32.773	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.005	0.000	36.037	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.030	-0.010	33.407	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.870	-0.958	37.149	0.152	0.152	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.038	0.028	40.293	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.028	0.009	36.109	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.006	-0.006	41.642	0.009	0.009	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.014	-0.014	41.387	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.038	-0.013	40.307	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.915	0.946	42.316	0.020	0.020	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.843	-0.894	45.294	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.743	0.836	42.486	0.042	0.042	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.831	-0.905	44.909	0.110	0.110	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.027	-0.020	34.302	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.052	0.021	36.121	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.032	0.005	38.963	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.058	0.039	40.956	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.030	0.006	36.066	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.050	-0.034	34.753	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.037	-0.023	37.404	0.013	0.013	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.011	-0.001	40.297	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.003	0.001	35.238	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.009	0.006	32.760	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.020	-0.019	34.302	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.841	-0.905	36.628	-0.172	-0.172	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.003	-0.011	31.376	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.033	-0.021	31.692	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.933	0.974	32.771	0.055	0.055	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.778	0.868	34.496	0.198	0.198	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.023	-0.013	29.087	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.061	0.041	29.106	0.023	0.023	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.039	-0.022	22.590	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.832	-0.922	25.814	-0.396	-0.396	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.047	-0.053	27.865	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.051	0.037	29.191	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.059	0.030	30.322	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.055	-0.020	20.049	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.046	0.023	25.860	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.936	-0.976	27.103	-0.545	-0.545	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.022	-0.016	22.377	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.058	-0.041	20.410	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.826	0.913	23.650	0.768	0.768	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.036	0.017	26.407	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.829	0.951	17.904	1.733	1.733	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.015	0.010	23.688	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.906	0.948	19.281	1.758	1.758	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.049	0.019	18.134	0.128	0.128	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.861	-0.954	20.212	-1.762	-1.762	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.009	0.009	22.876	0.127	0.127	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.035	-0.019	21.607	0.099	0.099	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.024	-0.012	22.826	0.067	0.067	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.005	0.008	25.471	0.115	0.115	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.041	-0.032	28.553	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	184	TRP	0	-0.019	-0.011	26.872	0.068	0.068	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.029	0.031	31.447	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.026	-0.022	32.404	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.024	0.008	34.571	0.048	0.048	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.054	0.016	35.508	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.780	0.866	36.635	0.691	0.691	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.021	0.013	34.150	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.006	0.004	37.639	0.032	0.032	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.004	0.008	39.772	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.818	0.929	38.890	0.732	0.732	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.050	0.026	41.391	0.014	0.014	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.867	-0.917	40.180	-0.671	-0.671	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.018	-0.011	35.532	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.890	0.949	37.461	0.700	0.700	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.037	0.007	35.664	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.017	0.001	32.668	0.014	0.014	0.000	0.000	0.000	0.000
199	A	200	MET	0	-0.014	0.007	26.513	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.034	0.029	28.554	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.010	0.001	22.930	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.028	0.005	22.446	0.126	0.126	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.001	-0.008	19.653	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.878	-0.939	16.192	-3.747	-3.747	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.045	-0.025	9.475	-0.572	-0.572	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.012	0.017	12.593	-0.712	-0.712	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.858	-0.911	13.271	-3.427	-3.427	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.049	-0.052	12.416	0.028	0.028	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.007	0.000	15.496	0.246	0.246	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.974	0.994	18.704	2.529	2.529	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.016	-0.017	20.895	0.129	0.129	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.867	-0.915	23.783	-1.509	-1.509	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.008	-0.004	27.255	0.065	0.065	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.851	0.904	29.837	1.327	1.327	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.060	0.019	33.535	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.032	0.002	36.278	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	TYR	0	0.046	-0.009	35.716	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.047	-0.028	40.398	0.018	0.018	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.827	-0.919	42.699	-0.647	-0.647	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.016	0.019	43.719	0.019	0.019	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.050	-0.018	39.114	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.022	-0.026	37.066	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	224	PHE	0	0.001	-0.016	31.131	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.015	0.012	32.848	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.015	-0.010	29.016	0.016	0.016	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.011	0.012	25.235	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.032	0.003	22.133	0.025	0.025	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.032	0.006	17.418	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.010	-0.001	18.286	0.195	0.195	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.002	0.009	11.880	-0.388	-0.388	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.024	0.024	15.805	0.420	0.420	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.028	0.004	12.485	-0.275	-0.275	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.012	-0.030	16.690	0.377	0.377	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.060	0.022	18.736	0.248	0.248	0.000	0.000	0.000	0.000
235	A	236	TYR	0	-0.062	-0.043	20.872	0.116	0.116	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.770	-0.830	19.798	-1.527	-1.527	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.013	-0.001	19.303	-0.402	-0.402	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.739	0.820	17.490	2.236	2.236	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.049	0.024	18.398	-0.319	-0.319	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.050	-0.028	19.884	0.208	0.208	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.008	0.003	21.573	-0.123	-0.123	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.838	0.931	24.556	1.480	1.480	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.004	-0.005	26.384	0.024	0.024	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.034	0.025	30.018	0.063	0.063	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.870	-0.947	30.302	-1.039	-1.039	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.012	0.026	29.580	-0.047	-0.047	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.017	-0.003	23.705	-0.178	-0.178	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.012	0.012	26.096	0.065	0.065	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.927	0.953	20.342	1.942	1.942	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.015	-0.016	22.975	0.039	0.039	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.004	-0.002	22.619	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.001	-0.012	23.921	0.145	0.145	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.026	0.024	24.173	-0.132	-0.132	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.035	-0.027	24.015	0.093	0.093	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.011	-0.011	25.742	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.876	-0.942	28.536	-0.857	-0.857	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.018	0.018	29.307	0.031	0.031	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.801	-0.880	30.305	-0.842	-0.842	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.059	-0.021	24.720	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.836	0.918	29.222	1.081	1.081	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.053	0.026	28.718	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.792	0.900	28.402	1.049	1.049	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.029	0.015	26.822	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.011	-0.004	24.992	0.094	0.094	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.803	-0.898	27.279	-1.088	-1.088	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.065	-0.035	23.538	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.906	-0.960	25.006	-1.401	-1.401	0.000	0.000	0.000	0.000
268	A	269	HIS	1	0.784	0.874	27.408	1.048	1.048	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.755	-0.847	28.139	-0.961	-0.961	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.690	-0.834	30.126	-0.776	-0.776	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.765	0.893	32.757	0.813	0.813	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.027	-0.007	31.994	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.079	-0.026	31.790	0.073	0.073	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.788	-0.871	32.357	-0.890	-0.890	0.000	0.000	0.000	0.000
275	A	276	PHE	0	-0.033	-0.032	29.336	0.013	0.013	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.003	0.001	32.258	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.049	0.015	30.781	0.018	0.018	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.009	-0.006	32.338	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.863	0.962	28.435	1.305	1.305	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.825	-0.924	31.960	-1.078	-1.078	0.000	0.000	0.000	0.000
281	A	282	GLY	0	-0.023	-0.014	33.814	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.856	0.938	33.004	1.034	1.034	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.002	0.020	37.850	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.862	0.908	37.158	0.774	0.774	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.031	0.028	40.701	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.064	-0.040	36.010	0.004	0.004	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.039	-0.027	40.317	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.027	0.016	42.734	0.004	0.004	0.000	0.000	0.000	0.000
289	A	290	GLN	0	-0.009	0.017	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.064	0.022	45.816	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.019	0.008	46.413	0.008	0.008	0.000	0.000	0.000	0.000
292	A	293	PHE	0	-0.007	-0.009	48.386	0.015	0.015	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.019	-0.010	52.158	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.839	0.916	55.507	0.327	0.327	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.023	-0.005	58.699	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	GLY	0	-0.029	-0.019	62.028	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.017	0.013	60.181	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.807	-0.921	58.607	-0.371	-0.371	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.031	-0.032	52.430	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.870	-0.929	49.459	-0.531	-0.531	0.000	0.000	0.000	0.000
301	A	302	ILE	0	-0.009	0.004	49.279	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.014	-0.008	44.408	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.011	0.001	45.394	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.023	0.005	38.850	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.021	-0.003	39.498	0.021	0.021	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.032	-0.023	37.147	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.034	0.020	39.273	0.024	0.024	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.038	-0.016	41.931	0.036	0.036	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.025	0.008	44.684	0.004	0.004	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.029	0.009	47.757	0.013	0.013	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.868	0.916	51.242	0.377	0.377	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.052	0.026	50.709	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.870	-0.925	52.612	-0.361	-0.361	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.056	0.028	52.061	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.018	0.013	54.974	0.004	0.004	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.021	-0.003	57.694	0.005	0.005	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.001	-0.003	60.765	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.027	-0.012	56.438	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.870	-0.915	59.749	-0.326	-0.326	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.015	-0.019	55.243	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.075	-0.048	57.696	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.880	-0.951	56.570	-0.414	-0.414	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.039	-0.003	51.997	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.014	-0.004	51.134	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.875	-0.930	44.843	-0.656	-0.656	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.031	-0.017	47.501	0.016	0.016	0.000	0.000	0.000	0.000
327	A	328	THR	0	0.002	0.003	42.756	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.014	-0.003	40.830	0.005	0.005	0.000	0.000	0.000	0.000
329	A	330	THR	0	-0.035	-0.020	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.005	0.008	40.404	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.022	0.020	42.670	0.014	0.014	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.801	0.884	45.659	0.565	0.565	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.010	-0.004	48.590	0.013	0.013	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.925	0.988	52.260	0.424	0.424	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.022	0.011	54.659	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	ARG	1	0.831	0.892	56.483	0.339	0.339	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.010	0.026	59.187	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	ALA	0	0.015	0.004	60.924	0.007	0.007	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.029	-0.010	64.295	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.955	-0.965	66.648	-0.250	-0.250	0.000	0.000	0.000	0.000
341	A	342	ALA	0	-0.064	-0.025	62.042	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.971	0.983	63.034	0.250	0.250	0.000	0.000	0.000	0.000
343	A	344	PRO	0	0.032	0.045	60.335	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.016	-0.020	57.683	0.009	0.009	0.000	0.000	0.000	0.000
345	A	346	GLN	0	-0.008	-0.003	51.520	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.819	0.916	53.764	0.360	0.360	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.796	-0.905	49.683	-0.487	-0.487	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.013	0.001	49.390	0.013	0.013	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.017	-0.019	49.726	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	351	VAL	0	-0.009	-0.007	47.334	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.014	0.015	49.017	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.049	-0.030	49.932	0.011	0.011	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.047	-0.002	43.605	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.887	0.947	46.808	0.444	0.444	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.007	-0.003	45.460	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	357	VAL	0	-0.048	-0.014	43.752	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.017	-0.014	46.621	0.027	0.027	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.013	0.015	48.942	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	360	ALA	0	0.015	-0.003	51.535	0.020	0.020	0.000	0.000	0.000	0.000
360	A	361	VAL	0	0.003	0.010	53.530	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	362	TYR	0	-0.056	-0.057	55.798	0.005	0.005	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.773	-0.871	59.038	-0.289	-0.289	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.867	0.920	61.605	0.267	0.267	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.003	0.009	56.318	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.951	-0.977	58.820	-0.254	-0.254	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.801	-0.873	55.205	-0.297	-0.297	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.012	-0.014	53.040	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.859	0.925	50.181	0.343	0.343	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.015	0.005	47.002	-0.018	-0.018	0.000	0.000	0.000	0.000
370	A	371	VAL	0	-0.037	0.005	42.801	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	PRO	0	-0.009	-0.021	41.043	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.076	0.025	43.579	0.012	0.012	0.000	0.000	0.000	0.000
373	A	374	PHE	0	-0.022	-0.009	41.689	0.021	0.021	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.027	-0.014	40.716	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.006	0.001	38.356	0.029	0.029	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.021	0.020	38.949	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.829	0.893	35.186	0.486	0.486	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.038	0.030	38.511	-0.030	-0.030	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.001	-0.016	36.454	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.852	-0.947	35.140	-0.593	-0.593	0.000	0.000	0.000	0.000
381	A	382	ASN	0	-0.058	-0.037	36.745	0.021	0.021	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.048	0.036	36.936	0.029	0.029	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.036	-0.006	35.371	0.010	0.010	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.019	-0.019	29.103	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	386	VAL	0	-0.034	-0.020	29.927	-0.048	-0.048	0.000	0.000	0.000	0.000
386	A	387	PRO	0	0.012	0.016	30.257	0.049	0.049	0.000	0.000	0.000	0.000
387	A	388	LYS	1	0.806	0.919	33.222	0.506	0.506	0.000	0.000	0.000	0.000
388	A	389	VAL	0	-0.055	-0.022	33.841	-0.051	-0.051	0.000	0.000	0.000	0.000
389	A	390	GLN	0	0.055	0.003	36.298	0.029	0.029	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.032	0.026	38.699	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.799	0.891	37.406	0.676	0.676	0.000	0.000	0.000	0.000
392	A	393	PHE	0	0.012	0.003	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	GLU	-1	-0.771	-0.871	42.981	-0.589	-0.589	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.036	0.014	45.761	0.015	0.015	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.814	-0.883	47.276	-0.446	-0.446	0.000	0.000	0.000	0.000
396	A	397	ALA	0	0.026	0.021	49.730	0.021	0.021	0.000	0.000	0.000	0.000
397	A	398	TRP	0	-0.037	-0.053	50.023	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.061	0.019	55.162	0.010	0.010	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.813	0.904	58.211	0.260	0.260	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.783	-0.898	58.566	-0.301	-0.301	0.000	0.000	0.000	0.000
401	A	402	ALA	0	-0.033	-0.023	60.525	0.011	0.011	0.000	0.000	0.000	0.000
402	A	403	ASN	0	-0.079	-0.028	60.893	0.017	0.017	0.000	0.000	0.000	0.000
403	A	404	GLY	0	-0.021	-0.005	63.496	0.008	0.008	0.000	0.000	0.000	0.000
404	A	405	GLN	0	-0.011	-0.008	57.912	0.003	0.003	0.000	0.000	0.000	0.000
405	A	406	PRO	0	-0.022	-0.018	55.884	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	407	LEU	0	-0.014	0.003	54.131	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.854	0.916	45.255	0.489	0.489	0.000	0.000	0.000	0.000
408	A	409	ILE	0	-0.017	-0.006	51.870	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.018	0.002	48.406	-0.019	-0.019	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.038	-0.020	43.156	0.001	0.001	0.000	0.000	0.000	0.000
411	A	412	LEU	0	0.035	0.021	48.270	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	413	PRO	0	0.004	0.007	50.725	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	414	ALA	0	0.008	-0.001	51.554	0.019	0.019	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.026	0.006	52.212	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	416	TRP	0	0.049	0.014	48.021	0.006	0.006	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.854	0.918	52.137	0.287	0.287	0.000	0.000	0.000	0.000
417	A	418	VAL	0	-0.023	-0.016	49.287	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	419	GLU	-1	-0.809	-0.885	52.597	-0.249	-0.249	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.026	-0.003	53.388	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	421	PHE	0	-0.022	-0.006	51.809	0.005	0.005	0.000	0.000	0.000	0.000
421	A	422	ASN	0	0.000	-0.017	53.466	0.004	0.004	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.867	-0.939	56.456	-0.158	-0.158	0.000	0.000	0.000	0.000
423	A	424	ARG	1	0.956	0.991	50.322	0.207	0.207	0.000	0.000	0.000	0.000
424	A	425	ALA	0	-0.002	0.008	53.141	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	VAL	0	-0.051	-0.024	54.667	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.867	-0.919	58.076	-0.149	-0.149	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.864	-0.956	53.547	-0.175	-0.175	0.000	0.000	0.000	0.000
428	A	429	GLU	-1	-0.829	-0.900	54.465	-0.210	-0.210	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.756	-0.878	51.089	-0.255	-0.255	0.000	0.000	0.000	0.000
430	A	431	VAL	0	-0.065	-0.042	50.962	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.798	0.912	52.301	0.200	0.200	0.000	0.000	0.000	0.000
432	A	433	PHE	0	0.011	0.005	49.803	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	434	ALA	0	-0.001	0.003	46.870	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	435	GLY	0	-0.004	-0.021	45.446	-0.027	-0.027	0.000	0.000	0.000	0.000
435	A	436	LYS	1	0.932	0.984	44.583	0.462	0.462	0.000	0.000	0.000	0.000
436	A	437	MET	0	0.001	0.014	46.535	-0.031	-0.031	0.000	0.000	0.000	0.000
437	A	438	GLN	0	-0.077	-0.043	43.664	0.016	0.016	0.000	0.000	0.000	0.000
438	A	439	ALA	0	0.032	-0.001	48.156	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	ASP	-1	-0.822	-0.913	43.991	-0.531	-0.531	0.000	0.000	0.000	0.000
440	A	441	GLY	0	0.049	0.041	45.535	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	442	VAL	0	-0.054	-0.030	40.998	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	443	PHE	0	0.027	0.001	43.172	0.023	0.023	0.000	0.000	0.000	0.000
443	A	444	VAL	0	-0.018	-0.020	41.194	-0.029	-0.029	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.014	0.014	40.155	0.028	0.028	0.000	0.000	0.000	0.000
445	A	446	GLY	0	0.058	0.025	42.718	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	447	GLY	0	-0.040	-0.020	41.352	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	448	ALA	0	0.009	0.005	38.310	0.021	0.021	0.000	0.000	0.000	0.000
448	A	449	GLY	0	0.032	0.027	40.374	0.008	0.008	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.002	-0.003	42.173	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	451	ASN	0	0.001	-0.004	45.835	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	452	PRO	0	-0.020	-0.024	48.652	0.009	0.009	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.920	-0.942	51.910	-0.187	-0.187	0.000	0.000	0.000	0.000
453	A	454	ARG	1	0.722	0.848	48.988	0.238	0.238	0.000	0.000	0.000	0.000
454	A	455	LYS	1	0.898	0.941	53.475	0.169	0.169	0.000	0.000	0.000	0.000
455	A	456	MET	0	-0.039	-0.036	52.123	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	457	MET	0	0.000	0.018	48.702	0.006	0.006	0.000	0.000	0.000	0.000
457	A	458	THR	0	0.028	0.022	48.395	-0.015	-0.015	0.000	0.000	0.000	0.000
458	A	459	ASN	0	-0.029	-0.030	43.428	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	460	ASN	0	0.003	0.012	44.544	0.021	0.021	0.000	0.000	0.000	0.000
460	A	461	ALA	0	-0.013	-0.011	44.544	-0.023	-0.023	0.000	0.000	0.000	0.000
461	A	462	GLY	0	0.036	0.013	45.786	0.013	0.013	0.000	0.000	0.000	0.000
462	A	463	ASN	0	-0.082	-0.031	47.057	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.014	0.007	47.752	0.013	0.013	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.859	0.924	49.550	0.245	0.245	0.000	0.000	0.000	0.000
465	A	466	VAL	0	-0.017	-0.005	47.085	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	ILE	0	-0.019	-0.018	50.509	0.006	0.006	0.000	0.000	0.000	0.000
467	A	468	ALA	0	0.030	0.025	51.219	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	469	THR	0	-0.020	-0.034	53.117	0.017	0.017	0.000	0.000	0.000	0.000
469	A	470	LEU	0	-0.004	0.002	53.555	-0.010	-0.010	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.017	-0.001	55.620	0.013	0.013	0.000	0.000	0.000	0.000
471	A	472	ASP	-1	-0.828	-0.879	57.142	-0.319	-0.319	0.000	0.000	0.000	0.000
472	A	473	GLY	0	0.028	0.007	58.985	0.004	0.004	0.000	0.000	0.000	0.000
473	A	474	GLY	0	-0.023	0.003	60.076	0.011	0.011	0.000	0.000	0.000	0.000
474	A	475	GLN	0	-0.032	-0.019	58.299	0.001	0.001	0.000	0.000	0.000	0.000
475	A	476	THR	0	0.002	-0.010	57.210	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	477	GLY	0	0.027	0.028	53.857	0.005	0.005	0.000	0.000	0.000	0.000
477	A	478	GLU	-1	-0.865	-0.929	52.934	-0.273	-0.273	0.000	0.000	0.000	0.000
478	A	479	GLY	0	0.016	0.004	48.818	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	480	HIS	0	-0.086	-0.040	47.884	0.008	0.008	0.000	0.000	0.000	0.000
480	A	481	MET	0	-0.006	0.005	43.768	-0.031	-0.031	0.000	0.000	0.000	0.000
481	A	482	ILE	0	-0.011	0.001	43.427	0.023	0.023	0.000	0.000	0.000	0.000
482	A	483	VAL	0	0.001	0.010	42.669	-0.028	-0.028	0.000	0.000	0.000	0.000
483	A	484	THR	0	-0.009	-0.021	40.561	0.024	0.024	0.000	0.000	0.000	0.000
484	A	485	VAL	0	0.081	0.039	38.574	-0.025	-0.025	0.000	0.000	0.000	0.000
485	A	486	GLN	0	0.038	0.026	34.385	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	487	ARG	1	0.870	0.929	28.916	0.595	0.595	0.000	0.000	0.000	0.000
487	A	488	TRP	0	0.052	0.025	29.673	-0.051	-0.051	0.000	0.000	0.000	0.000
488	A	489	ASN	0	0.025	0.018	26.009	-0.126	-0.126	0.000	0.000	0.000	0.000
489	A	490	ASN	0	0.002	-0.003	26.098	0.013	0.013	0.000	0.000	0.000	0.000
490	A	491	PRO	0	0.021	0.019	22.585	-0.098	-0.098	0.000	0.000	0.000	0.000
491	A	492	PRO	0	0.032	0.007	19.159	0.021	0.021	0.000	0.000	0.000	0.000
492	A	493	LEU	0	0.037	0.025	22.376	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	494	PRO	-1	-0.762	-0.844	24.822	-0.530	-0.530	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)