FMO DATABASE

FMODB ID: Z9J9N

Calculation Name: 1SP3-A-Xray549

Preferred Name:

Target Type:

Ligand Name: heme c | thiocyanate ion

Ligand 3-letter code: HEC | SCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SP3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E9W8

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	442
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8011931.107589
FMO2-HF: Nuclear repulsion	7832577.312748
FMO2-HF: Total energy	-179353.794842
FMO2-MP2: Total energy	-179857.022555

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-1.641	0.26000000000003	0.009	-0.939	-0.971	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PRO	0	0.117	0.040	3.490	-2.054	-0.153	0.009	-0.939	-0.971	-0.002
4	A	4	HIS	0	-0.034	0.001	5.815	3.603	3.603	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.961	0.968	5.335	38.093	38.093	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.929	-0.949	6.942	-30.946	-30.946	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.009	-0.014	9.146	2.254	2.254	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.025	-0.002	10.624	1.888	1.888	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.881	0.917	11.664	21.987	21.987	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.001	0.029	14.629	0.682	0.682	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.027	-0.044	17.970	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.000	0.010	15.794	-0.319	-0.319	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.093	-0.059	21.525	0.275	0.275	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.033	-0.030	24.546	0.231	0.231	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.057	0.011	22.719	-0.571	-0.571	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.004	-0.018	22.091	-0.366	-0.366	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.801	-0.855	21.808	-12.807	-12.807	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.026	0.020	16.625	-0.643	-0.643	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.027	0.008	17.794	-1.291	-1.291	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.029	-0.021	19.536	-0.594	-0.594	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.027	0.023	15.800	-0.897	-0.897	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.055	-0.018	14.997	-1.347	-1.347	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.011	-0.021	16.064	-0.796	-0.796	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.046	-0.027	15.785	-0.461	-0.461	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.037	-0.014	12.610	-1.057	-1.057	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.847	0.920	11.049	24.082	24.082	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.757	-0.852	16.250	-13.033	-13.033	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.910	-0.931	17.961	-16.211	-16.211	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.053	0.019	15.310	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.033	0.029	18.648	0.623	0.623	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.020	-0.036	21.156	0.934	0.934	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.840	-0.918	21.124	-13.807	-13.807	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.023	0.020	21.294	0.757	0.757	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.045	-0.012	23.346	0.378	0.378	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.831	0.919	25.040	13.008	13.008	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.033	-0.013	24.904	0.420	0.420	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.013	0.006	28.125	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.008	-0.013	25.719	0.328	0.328	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.019	-0.001	26.502	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.057	0.024	28.141	0.259	0.259	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.017	-0.016	30.234	0.504	0.504	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.841	-0.905	33.231	-8.216	-8.216	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.025	32.879	-0.328	-0.328	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.927	-0.947	36.198	-7.691	-7.691	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.001	0.001	38.650	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.950	0.980	41.302	7.002	7.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.013	0.007	44.352	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.055	-0.048	47.178	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.856	-0.920	50.424	-6.246	-6.246	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.778	0.860	48.629	6.441	6.441	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.007	-0.005	43.655	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.007	-0.001	43.622	0.110	0.110	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.041	0.026	39.039	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.926	0.947	40.008	7.798	7.798	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.038	0.026	36.475	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.857	0.942	33.355	9.479	9.479	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.859	0.926	36.270	8.792	8.792	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.060	-0.032	37.925	0.254	0.254	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.067	-0.043	39.815	0.203	0.203	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.003	0.012	41.902	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.030	-0.029	40.534	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.035	0.006	44.378	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.015	-0.006	41.146	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.072	-0.044	41.702	0.171	0.171	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.016	0.017	43.753	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.036	-0.002	42.686	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.033	0.018	37.212	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.042	0.041	40.432	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.049	-0.027	42.586	0.239	0.239	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.016	-0.016	41.529	0.154	0.154	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.788	-0.892	36.962	-7.949	-7.949	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.021	-0.015	35.798	-0.215	-0.215	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.825	0.921	35.128	7.987	7.987	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.033	0.001	35.579	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.029	-0.050	32.062	-0.243	-0.243	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.005	0.014	30.454	-0.456	-0.456	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.007	-0.003	28.825	-0.393	-0.393	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.034	-0.027	29.026	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	0.003	24.042	-0.266	-0.266	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.023	-0.018	25.013	-0.392	-0.392	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.069	-0.017	22.072	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.093	0.041	28.189	0.117	0.117	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.016	0.004	31.875	0.324	0.324	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.888	0.920	33.754	8.303	8.303	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.759	-0.844	36.950	-7.855	-7.855	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.004	-0.016	38.324	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.090	-0.067	39.470	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.043	-0.007	29.650	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.783	-0.892	33.048	-9.640	-9.640	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.020	-0.010	31.394	-0.329	-0.329	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.890	0.935	30.365	9.900	9.900	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.758	-0.845	28.165	-11.557	-11.557	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.849	0.884	23.967	12.598	12.598	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.065	-0.056	23.917	-0.563	-0.563	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.878	0.949	25.003	10.815	10.815	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.050	0.033	21.356	0.209	0.209	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.761	-0.830	21.456	-14.262	-14.262	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.037	-0.026	16.779	-0.293	-0.293	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.004	0.001	16.290	-1.214	-1.214	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.011	-0.003	18.147	-0.418	-0.418	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.030	-0.019	18.405	0.324	0.324	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.018	-0.026	13.630	0.247	0.247	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.717	-0.829	13.741	-18.830	-18.830	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.043	-0.026	11.471	0.451	0.451	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.091	-0.071	14.543	0.616	0.616	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.041	0.032	16.641	0.606	0.606	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.080	-0.053	18.921	0.847	0.847	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.040	-0.046	19.357	0.547	0.547	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.008	0.010	21.332	0.221	0.221	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.759	0.883	24.803	11.950	11.950	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.808	-0.911	27.188	-9.202	-9.202	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.033	-0.040	30.613	0.095	0.095	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.027	-0.022	33.417	0.245	0.245	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.010	-0.001	32.623	0.186	0.186	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.034	-0.021	32.087	-0.212	-0.212	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.003	0.019	29.313	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.851	-0.929	27.206	-11.765	-11.765	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.029	-0.013	23.761	0.114	0.114	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.017	0.014	26.014	0.508	0.508	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.015	0.005	26.525	-0.297	-0.297	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.875	0.923	26.689	10.166	10.166	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.060	0.054	22.096	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.845	-0.929	18.461	-15.602	-15.602	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.030	0.001	18.343	-0.899	-0.899	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.018	0.020	16.090	-0.831	-0.831	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.890	0.945	13.908	15.969	15.969	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.042	0.030	13.521	-1.445	-1.445	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.022	0.016	13.584	-1.265	-1.265	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.046	-0.017	9.997	-2.288	-2.288	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.106	-0.068	8.719	-4.768	-4.768	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.033	0.053	10.626	0.373	0.373	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.030	-0.026	9.183	-3.834	-3.834	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.022	-0.010	10.252	1.375	1.375	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.014	0.020	12.355	0.366	0.366	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.022	0.021	15.914	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.791	0.855	18.280	13.717	13.717	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.825	-0.917	21.519	-12.215	-12.215	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.038	0.009	17.607	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.026	-0.018	20.901	0.286	0.286	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.070	0.002	23.439	0.547	0.547	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.025	-0.041	23.604	0.529	0.529	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.064	-0.016	25.886	0.311	0.311	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.107	-0.058	26.373	0.853	0.853	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.011	0.032	26.346	0.270	0.270	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.015	0.029	26.742	0.660	0.660	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.010	0.006	32.214	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.010	0.005	34.813	0.185	0.185	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.114	0.048	32.544	0.059	0.059	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.108	-0.059	33.375	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.828	-0.895	36.626	-7.685	-7.685	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.004	-0.004	38.510	0.203	0.203	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.025	-0.006	37.469	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.963	0.994	31.781	9.753	9.753	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.037	-0.042	34.666	0.206	0.206	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.056	0.014	36.367	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.733	-0.874	35.044	-8.990	-8.990	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.042	-0.029	29.634	-0.269	-0.269	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.767	-0.863	32.511	-9.392	-9.392	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.016	-0.026	30.298	-0.392	-0.392	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.057	-0.042	29.186	-0.368	-0.368	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.034	-0.022	27.922	-0.312	-0.312	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.016	0.023	24.570	-0.456	-0.456	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.030	-0.023	20.223	-0.857	-0.857	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.024	0.048	25.925	0.387	0.387	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.739	-0.848	28.385	-9.579	-9.579	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.952	0.974	31.067	9.100	9.100	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.012	-0.009	32.790	0.207	0.207	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.019	-0.015	32.313	0.299	0.299	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.774	-0.907	30.168	-10.061	-10.061	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.013	-0.001	30.473	-0.302	-0.302	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.031	-0.005	27.836	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.034	-0.032	25.540	-0.527	-0.527	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.868	-0.945	25.899	-10.908	-10.908	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.048	-0.040	24.071	-0.365	-0.365	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.910	-0.939	24.312	-11.619	-11.619	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.044	-0.010	26.845	0.036	0.036	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.110	-0.072	25.353	-0.571	-0.571	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.008	0.022	20.170	-0.395	-0.395	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.013	-0.011	21.520	-0.694	-0.694	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.073	0.036	17.612	0.389	0.389	0.000	0.000	0.000	0.000
181	A	181	CYS	0	0.009	0.002	20.959	0.310	0.310	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.027	-0.008	16.343	1.354	1.354	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.032	-0.003	19.930	-0.462	-0.462	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.009	0.003	22.108	0.321	0.321	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.054	-0.037	24.054	0.445	0.445	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.052	0.032	21.999	-0.484	-0.484	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.017	-0.016	19.645	0.581	0.581	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.876	-0.922	19.411	-15.792	-15.792	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.816	0.897	19.441	15.881	15.881	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.018	-0.004	16.077	0.739	0.739	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.032	-0.005	20.887	0.636	0.636	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.032	-0.012	21.853	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.016	0.000	24.184	0.733	0.733	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.050	0.006	27.047	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.064	-0.024	30.117	-0.205	-0.205	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.022	0.013	33.795	0.061	0.061	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.038	-0.024	35.325	0.168	0.168	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.005	-0.005	39.034	0.068	0.068	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.049	-0.009	34.855	0.058	0.058	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.028	0.001	37.870	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.031	-0.008	35.995	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.006	-0.009	39.061	0.238	0.238	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.040	0.012	37.484	0.048	0.048	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.018	0.004	37.708	-0.147	-0.147	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.787	-0.853	35.434	-8.683	-8.683	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.020	0.013	28.006	0.299	0.299	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.004	0.015	27.863	-0.164	-0.164	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.017	0.011	31.198	0.286	0.286	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.035	-0.029	32.566	-0.216	-0.216	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.909	-0.974	33.950	-8.275	-8.275	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.010	0.022	30.123	0.239	0.239	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.075	-0.036	28.807	-0.423	-0.423	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.032	0.002	31.153	0.158	0.158	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.812	-0.911	34.698	-8.117	-8.117	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.001	0.005	37.656	0.093	0.093	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.106	-0.065	40.247	0.199	0.199	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.003	0.011	38.751	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.030	-0.024	40.667	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.048	0.027	43.697	0.084	0.084	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.021	0.008	46.030	0.236	0.236	0.000	0.000	0.000	0.000
221	A	221	LYS	1	1.051	1.012	48.279	6.111	6.111	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.924	0.962	49.902	5.939	5.939	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.034	0.028	45.945	0.050	0.050	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.092	0.045	44.840	-0.133	-0.133	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.015	46.871	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.034	-0.024	48.244	0.178	0.178	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.031	0.017	43.578	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.009	-0.002	44.978	-0.117	-0.117	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.042	-0.041	47.330	0.082	0.082	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.040	-0.020	45.346	0.040	0.040	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.015	0.020	41.110	-0.079	-0.079	0.000	0.000	0.000	0.000
232	A	232	CYS	0	0.012	-0.006	38.432	0.068	0.068	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.044	-0.001	36.670	0.212	0.212	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.046	-0.030	39.463	0.021	0.021	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.019	-0.020	43.021	0.142	0.142	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.037	0.020	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.001	0.019	36.363	-0.177	-0.177	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.026	0.004	39.728	0.149	0.149	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.003	-0.024	41.245	0.284	0.284	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.025	0.015	38.689	-0.269	-0.269	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.033	0.008	38.369	0.168	0.168	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.817	0.906	36.299	8.740	8.740	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.024	-0.012	34.028	0.410	0.410	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.861	-0.910	35.076	-8.702	-8.702	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.013	-0.007	38.672	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.014	0.008	39.140	-0.164	-0.164	0.000	0.000	0.000	0.000
247	A	247	LYS	0	-0.033	0.006	41.528	0.091	0.091	0.000	0.000	0.000	0.000
248	A	248	MET	0	0.005	-0.009	43.672	-0.237	-0.237	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.013	-0.008	46.425	0.107	0.107	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.047	-0.003	43.338	-0.196	-0.196	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.816	-0.870	49.249	-5.698	-5.698	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.015	-0.015	46.226	0.041	0.041	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.074	-0.055	52.416	0.080	0.080	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.001	-0.010	55.474	0.057	0.057	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.018	0.014	52.685	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.027	-0.002	54.379	0.073	0.073	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.847	-0.913	55.993	-5.329	-5.329	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.886	-0.939	56.535	-5.701	-5.701	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.853	0.937	57.256	5.610	5.610	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.014	-0.012	56.191	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.813	-0.899	49.724	-6.385	-6.385	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.035	-0.027	51.761	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.006	0.002	48.852	-0.115	-0.115	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.848	-0.925	47.612	-6.492	-6.492	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.012	-0.008	48.724	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.051	-0.039	43.997	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.002	0.008	44.288	-0.175	-0.175	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.920	0.980	39.332	7.757	7.757	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.018	0.007	45.399	0.031	0.031	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.030	0.009	47.949	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.055	-0.048	50.822	0.083	0.083	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.008	-0.007	45.863	-0.201	-0.201	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.888	0.968	50.714	5.713	5.713	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.851	0.916	46.157	6.705	6.705	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.902	0.950	42.343	7.241	7.241	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.063	0.053	49.283	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.032	-0.008	51.513	0.040	0.040	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.056	-0.031	46.540	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.034	0.021	48.939	0.104	0.104	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.035	-0.036	41.020	-0.291	-0.291	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.889	-0.941	45.115	-6.536	-6.536	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.885	0.921	40.843	7.449	7.449	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.054	-0.013	42.259	0.062	0.062	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.028	0.039	43.011	0.149	0.149	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.958	0.966	43.780	6.173	6.173	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.035	-0.016	42.462	0.036	0.036	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.028	0.037	45.021	0.176	0.176	0.000	0.000	0.000	0.000
288	A	288	TYR	0	0.026	-0.006	44.898	-0.155	-0.155	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.001	0.004	47.082	0.158	0.158	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.015	-0.010	47.087	-0.177	-0.177	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.025	0.008	39.508	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.034	0.013	45.007	-0.213	-0.213	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.016	0.020	41.327	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.067	-0.039	41.641	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.025	-0.013	43.174	0.043	0.043	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.033	0.014	45.098	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.012	-0.030	44.731	-0.131	-0.131	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.025	-0.001	46.831	0.072	0.072	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.016	-0.008	43.637	-0.227	-0.227	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.029	0.004	46.991	0.147	0.147	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.052	0.016	48.818	0.045	0.045	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.780	-0.841	50.847	-6.251	-6.251	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.911	0.959	53.439	5.306	5.306	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.077	-0.015	54.939	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.831	-0.932	57.149	-5.104	-5.104	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.022	-0.016	58.824	-0.063	-0.063	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.074	-0.030	60.134	0.020	0.020	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.015	0.011	57.951	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.027	-0.007	53.804	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.006	-0.004	52.173	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.835	0.911	50.229	5.955	5.955	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.020	0.005	46.755	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.046	-0.032	42.661	-0.097	-0.097	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.000	0.000	46.068	0.122	0.122	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.001	0.013	44.899	-0.088	-0.088	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.010	0.005	46.385	0.190	0.190	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.050	0.022	47.603	-0.154	-0.154	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.875	-0.947	50.228	-5.825	-5.825	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.029	-0.011	52.555	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.038	-0.036	54.706	0.070	0.070	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.789	-0.881	49.962	-6.560	-6.560	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.010	0.004	50.604	-0.119	-0.119	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.906	0.953	44.856	6.938	6.938	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.025	-0.008	45.730	-0.190	-0.190	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.870	0.945	42.089	7.560	7.560	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.005	-0.004	46.355	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.009	-0.012	39.353	-0.073	-0.073	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.003	0.007	40.487	0.190	0.190	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.018	-0.030	41.663	-0.230	-0.230	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.876	0.958	40.724	7.773	7.773	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.019	-0.014	43.068	-0.030	-0.030	0.000	0.000	0.000	0.000
332	A	332	HIS	0	-0.015	0.000	44.406	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	THR	0	0.001	-0.003	46.484	0.043	0.043	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.060	0.014	49.789	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.842	0.935	51.477	5.681	5.681	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.017	-0.001	47.992	-0.085	-0.085	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.026	0.021	51.438	0.091	0.091	0.000	0.000	0.000	0.000
338	A	338	TYR	0	-0.037	-0.032	53.172	-0.105	-0.105	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.729	-0.858	55.825	-5.377	-5.377	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.895	0.947	58.069	4.954	4.954	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.840	0.923	61.613	4.954	4.954	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.016	-0.005	57.492	0.035	0.035	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.031	-0.027	59.205	0.068	0.068	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.001	0.007	53.903	-0.033	-0.033	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.013	-0.011	51.038	0.045	0.045	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.021	-0.012	51.517	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.002	-0.020	46.673	-0.073	-0.073	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.022	0.007	47.965	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.917	0.982	44.769	6.894	6.894	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.009	-0.009	43.892	0.131	0.131	0.000	0.000	0.000	0.000
351	A	351	TYR	0	0.044	0.015	39.113	0.089	0.089	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.011	0.001	44.148	0.007	0.007	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.978	0.968	44.695	6.920	6.920	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.041	0.023	47.923	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.028	0.024	47.728	0.067	0.067	0.000	0.000	0.000	0.000
356	A	356	TYR	0	0.011	-0.008	48.814	0.029	0.029	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.078	-0.043	41.915	0.011	0.011	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.100	-0.048	48.322	-0.051	-0.051	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.873	-0.951	49.974	-5.898	-5.898	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.045	-0.018	51.285	0.080	0.080	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.795	-0.895	54.250	-5.466	-5.466	0.000	0.000	0.000	0.000
362	A	362	TRP	0	0.025	-0.005	50.765	-0.149	-0.149	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.023	0.017	55.256	-0.040	-0.040	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.008	0.013	53.313	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.014	0.013	50.880	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.002	0.005	51.154	-0.131	-0.131	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.837	0.897	53.067	5.783	5.783	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.025	-0.014	49.749	-0.057	-0.057	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.015	0.013	48.119	-0.120	-0.120	0.000	0.000	0.000	0.000
370	A	370	MET	0	-0.066	-0.019	48.629	-0.129	-0.129	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.866	-0.920	51.037	-5.955	-5.955	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.006	0.010	45.947	-0.049	-0.049	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.025	0.018	45.385	-0.131	-0.131	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.023	0.012	42.991	0.131	0.131	0.000	0.000	0.000	0.000
375	A	375	THR	0	0.028	-0.008	45.716	0.055	0.055	0.000	0.000	0.000	0.000
376	A	376	MET	0	-0.039	-0.020	47.792	0.176	0.176	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.012	-0.005	48.372	0.145	0.145	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.930	-0.962	47.786	-6.477	-6.477	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.847	0.937	50.953	6.247	6.247	0.000	0.000	0.000	0.000
380	A	380	GLY	0	0.005	0.009	53.640	0.129	0.129	0.000	0.000	0.000	0.000
381	A	381	ILE	0	-0.089	-0.039	53.232	0.114	0.114	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.934	0.960	54.754	5.499	5.499	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.013	-0.014	55.622	0.026	0.026	0.000	0.000	0.000	0.000
384	A	384	SER	0	-0.024	-0.047	57.342	0.082	0.082	0.000	0.000	0.000	0.000
385	A	385	GLY	0	-0.022	-0.008	60.146	0.096	0.096	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.869	-0.922	61.734	-4.824	-4.824	0.000	0.000	0.000	0.000
387	A	387	TYR	0	-0.015	-0.007	57.396	-0.067	-0.067	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.811	-0.885	58.562	-5.150	-5.150	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.036	-0.037	54.111	-0.141	-0.141	0.000	0.000	0.000	0.000
390	A	390	ALA	0	0.035	0.036	55.975	0.086	0.086	0.000	0.000	0.000	0.000
391	A	391	ALA	0	0.013	-0.001	54.789	-0.126	-0.126	0.000	0.000	0.000	0.000
392	A	392	THR	0	-0.018	-0.011	50.263	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.823	-0.898	49.807	-6.200	-6.200	0.000	0.000	0.000	0.000
394	A	394	MET	0	-0.056	0.007	42.133	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	395	TRP	0	0.020	0.002	44.579	-0.061	-0.061	0.000	0.000	0.000	0.000
396	A	396	TRP	0	0.005	-0.009	37.997	-0.100	-0.100	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.829	0.894	36.823	8.515	8.515	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.052	-0.019	37.614	-0.228	-0.228	0.000	0.000	0.000	0.000
399	A	399	ASN	0	-0.026	-0.036	33.892	0.116	0.116	0.000	0.000	0.000	0.000
400	A	400	HIS	1	0.855	0.933	29.995	9.762	9.762	0.000	0.000	0.000	0.000
401	A	401	MET	0	-0.014	0.016	32.754	0.449	0.449	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.032	-0.006	33.637	0.304	0.304	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.027	0.012	34.729	-0.221	-0.221	0.000	0.000	0.000	0.000
404	A	404	PRO	0	0.017	0.014	36.505	-0.057	-0.057	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.907	0.939	37.875	8.237	8.237	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.870	-0.927	39.956	-7.843	-7.843	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.050	-0.031	40.631	0.085	0.085	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.004	0.018	41.772	0.029	0.029	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.079	-0.027	43.334	0.195	0.195	0.000	0.000	0.000	0.000
410	A	410	ASN	0	0.050	0.017	46.546	0.069	0.069	0.000	0.000	0.000	0.000
411	A	411	CYS	0	-0.067	-0.050	49.281	0.072	0.072	0.000	0.000	0.000	0.000
412	A	412	ASN	0	0.007	-0.014	52.855	0.154	0.154	0.000	0.000	0.000	0.000
413	A	413	ASP	-1	-0.781	-0.870	49.588	-6.419	-6.419	0.000	0.000	0.000	0.000
414	A	414	CYS	0	-0.031	-0.010	50.548	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	415	HIS	1	0.837	0.908	53.376	5.971	5.971	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.032	-0.031	56.642	0.064	0.064	0.000	0.000	0.000	0.000
417	A	417	LYS	1	0.966	0.983	58.694	5.230	5.230	0.000	0.000	0.000	0.000
418	A	418	GLY	0	0.003	0.021	55.211	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.022	-0.020	54.413	0.032	0.032	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.826	0.916	45.831	6.794	6.794	0.000	0.000	0.000	0.000
421	A	421	LEU	0	0.007	0.004	49.469	-0.093	-0.093	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.840	-0.906	53.084	-5.715	-5.715	0.000	0.000	0.000	0.000
423	A	423	TRP	0	-0.036	-0.045	53.943	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.030	0.009	57.456	-0.041	-0.041	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.029	0.026	56.147	0.027	0.027	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.034	-0.007	51.378	-0.067	-0.067	0.000	0.000	0.000	0.000
427	A	427	GLY	0	0.047	0.033	55.181	-0.051	-0.051	0.000	0.000	0.000	0.000
428	A	428	TYR	0	-0.027	-0.031	53.027	0.066	0.066	0.000	0.000	0.000	0.000
429	A	429	GLN	0	-0.007	-0.011	59.420	0.091	0.091	0.000	0.000	0.000	0.000
430	A	430	GLY	0	0.027	0.014	62.173	0.070	0.070	0.000	0.000	0.000	0.000
431	A	431	ASP	-1	-0.708	-0.843	58.598	-5.584	-5.584	0.000	0.000	0.000	0.000
432	A	432	PRO	0	0.024	0.011	56.578	0.088	0.088	0.000	0.000	0.000	0.000
433	A	433	MET	0	-0.102	-0.035	56.495	0.047	0.047	0.000	0.000	0.000	0.000
434	A	434	LYS	1	0.818	0.894	60.165	5.318	5.318	0.000	0.000	0.000	0.000
435	A	435	ASN	0	-0.017	-0.012	62.608	0.114	0.114	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.915	0.967	62.474	4.847	4.847	0.000	0.000	0.000	0.000
437	A	437	GLN	0	-0.014	-0.020	63.489	0.035	0.035	0.000	0.000	0.000	0.000
438	A	438	GLY	0	0.042	0.043	64.496	0.024	0.024	0.000	0.000	0.000	0.000
439	A	439	PRO	0	-0.026	0.002	59.246	-0.026	-0.026	0.000	0.000	0.000	0.000
440	A	440	LYS	1	0.927	0.932	57.272	5.286	5.286	0.000	0.000	0.000	0.000
441	A	441	HIS	0	0.052	0.060	49.360	0.077	0.077	0.000	0.000	0.000	0.000
442	A	442	LYS	0	-0.022	0.010	50.450	0.301	0.301	0.000	0.000	0.000	0.000

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