FMO DATABASE

FMODB ID: 8QJQY

Calculation Name: 1LYK-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | calcium ion

Ligand 3-letter code: HEM | NAG | BMA | MAN | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LYK

Chain ID: A

ChEMBL ID:

UniProt ID: P28314

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4787523.093773
FMO2-HF: Nuclear repulsion	4662245.509787
FMO2-HF: Total energy	-125277.583986
FMO2-MP2: Total energy	-125636.882612

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-206.783	-199.441	8.576	-8.668	-7.249	-0.083

Interaction energy analysis for fragmet #1(A:8:SER)

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 : 0.902

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	10	THR	0	-0.001	0.006	3.785	-1.797	0.028	-0.015	-0.898	-0.913	-0.002
9	A	16	SER	0	-0.024	-0.016	4.072	-2.844	-2.829	-0.001	-0.010	-0.003	0.000
10	A	17	THR	0	-0.019	-0.033	3.771	2.934	3.192	0.000	-0.095	-0.163	0.000
11	A	18	SER	0	-0.041	-0.052	2.361	-28.216	-24.931	4.640	-4.220	-3.704	-0.042
12	A	19	ASN	0	-0.014	-0.020	2.261	-25.545	-23.621	3.953	-3.436	-2.441	-0.039
13	A	20	SER	0	0.027	0.005	4.654	2.802	2.837	-0.001	-0.009	-0.025	0.000
4	A	11	CYS	0	-0.052	-0.021	6.242	1.918	1.918	0.000	0.000	0.000	0.000
5	A	12	PRO	0	0.027	-0.006	9.272	0.906	0.906	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.014	0.020	12.638	1.249	1.249	0.000	0.000	0.000	0.000
7	A	14	GLY	0	-0.028	-0.007	10.598	0.914	0.914	0.000	0.000	0.000	0.000
8	A	15	GLN	0	0.047	0.029	9.226	-2.354	-2.354	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.052	0.018	7.022	-0.610	-0.610	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.005	0.002	7.251	-1.991	-1.991	0.000	0.000	0.000	0.000
16	A	24	VAL	0	0.053	0.035	10.182	1.195	1.195	0.000	0.000	0.000	0.000
17	A	25	TRP	0	0.045	0.008	12.155	2.020	2.020	0.000	0.000	0.000	0.000
18	A	26	PHE	0	-0.001	-0.011	8.578	0.857	0.857	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.883	-0.943	14.187	-17.933	-17.933	0.000	0.000	0.000	0.000
20	A	28	VAL	0	-0.058	-0.024	16.813	1.177	1.177	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.022	-0.008	15.294	0.862	0.862	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.921	-0.953	18.326	-13.621	-13.621	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.785	-0.858	20.132	-12.000	-12.000	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.015	-0.012	20.662	0.722	0.722	0.000	0.000	0.000	0.000
25	A	33	GLN	0	0.036	0.002	20.581	0.944	0.944	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.029	-0.006	23.520	0.669	0.669	0.000	0.000	0.000	0.000
27	A	35	ASN	0	-0.065	-0.053	25.758	0.857	0.857	0.000	0.000	0.000	0.000
28	A	36	PHE	0	-0.052	-0.022	26.045	0.447	0.447	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.036	-0.038	23.682	0.574	0.574	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.050	-0.014	27.923	0.326	0.326	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.021	0.016	27.030	0.330	0.330	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.071	-0.040	23.849	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.827	0.918	25.700	9.448	9.448	0.000	0.000	0.000	0.000
34	A	42	CYS	0	-0.076	0.003	25.164	0.485	0.485	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.806	-0.897	29.876	-8.796	-8.796	0.000	0.000	0.000	0.000
36	A	44	SER	0	-0.012	-0.013	32.053	-0.292	-0.292	0.000	0.000	0.000	0.000
37	A	45	PRO	0	0.006	0.000	29.971	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.046	0.029	27.285	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.841	0.920	29.320	8.777	8.777	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.779	0.889	32.014	8.642	8.642	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.011	0.000	25.449	0.093	0.093	0.000	0.000	0.000	0.000
42	A	50	LEU	0	0.025	0.005	27.140	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.801	0.905	29.560	8.678	8.678	0.000	0.000	0.000	0.000
44	A	52	ILE	0	-0.009	-0.008	28.446	0.026	0.026	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.017	0.004	24.636	0.022	0.022	0.000	0.000	0.000	0.000
46	A	54	PHE	0	-0.002	-0.009	27.611	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.079	-0.066	30.274	0.142	0.142	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.800	-0.899	27.105	-11.158	-11.158	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.022	0.017	26.825	0.113	0.113	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.037	-0.017	28.623	0.085	0.085	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.050	0.031	31.885	0.373	0.373	0.000	0.000	0.000	0.000
52	A	60	PHE	0	-0.024	-0.024	30.696	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	61	SER	0	-0.029	-0.028	32.924	0.168	0.168	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.032	0.019	33.843	0.137	0.137	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.007	0.003	36.418	0.193	0.193	0.000	0.000	0.000	0.000
56	A	64	LEU	0	0.000	-0.007	38.916	0.226	0.226	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.025	-0.009	35.971	0.070	0.070	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.047	-0.023	38.819	0.114	0.114	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.055	-0.016	41.426	0.203	0.203	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.019	-0.008	42.473	0.165	0.165	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.084	-0.041	41.540	0.058	0.058	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.002	-0.007	32.895	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.030	0.011	36.031	0.115	0.115	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.009	-0.006	34.161	0.005	0.005	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.008	-0.003	30.132	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	74	GLY	0	-0.024	0.001	28.257	-0.403	-0.403	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.007	0.013	23.997	0.075	0.075	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.837	-0.939	24.097	-11.499	-11.499	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.011	-0.011	26.047	-0.161	-0.161	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.078	-0.031	27.195	0.351	0.351	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.005	0.009	29.719	0.292	0.292	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.034	-0.027	27.014	0.226	0.226	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.042	-0.018	29.592	0.269	0.269	0.000	0.000	0.000	0.000
74	A	82	HIS	0	-0.015	-0.017	31.395	0.491	0.491	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.043	0.042	34.058	0.284	0.284	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.017	-0.019	35.754	0.041	0.041	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.045	-0.021	38.320	0.267	0.267	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.754	-0.894	34.312	-9.165	-9.165	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.039	-0.018	35.065	0.031	0.031	0.000	0.000	0.000	0.000
80	A	88	ALA	0	-0.040	0.001	38.986	0.179	0.179	0.000	0.000	0.000	0.000
81	A	89	PHE	0	-0.010	-0.005	37.717	0.240	0.240	0.000	0.000	0.000	0.000
82	A	90	PRO	0	0.020	-0.005	41.239	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.007	0.014	38.844	0.017	0.017	0.000	0.000	0.000	0.000
84	A	92	ASN	0	0.029	0.007	36.055	-0.262	-0.262	0.000	0.000	0.000	0.000
85	A	93	GLY	0	0.040	0.036	38.359	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.021	0.000	39.591	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.022	0.011	33.970	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.038	0.009	34.717	-0.263	-0.263	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.884	-0.939	35.127	-8.471	-8.471	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.040	-0.018	30.296	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.044	0.021	30.557	-0.381	-0.381	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.797	-0.868	30.818	-9.461	-9.461	0.000	0.000	0.000	0.000
93	A	101	ALA	0	-0.026	-0.005	30.021	-0.218	-0.218	0.000	0.000	0.000	0.000
94	A	102	LEU	0	0.011	-0.001	25.197	-0.383	-0.383	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.756	0.837	26.399	9.172	9.172	0.000	0.000	0.000	0.000
96	A	104	ALA	0	-0.007	-0.004	27.638	-0.255	-0.255	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.000	0.007	22.471	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.038	0.006	22.879	-0.589	-0.589	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.024	-0.016	23.139	-0.395	-0.395	0.000	0.000	0.000	0.000
100	A	108	ASN	0	-0.044	-0.029	24.572	-0.112	-0.112	0.000	0.000	0.000	0.000
101	A	109	HIS	1	0.782	0.881	18.978	14.681	14.681	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.005	0.014	19.397	-0.783	-0.783	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.053	-0.012	17.386	-0.512	-0.512	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.010	-0.023	19.868	0.690	0.690	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.024	-0.003	21.662	-0.242	-0.242	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.058	0.044	23.400	0.033	0.033	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.748	-0.832	17.036	-17.941	-17.941	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.000	-0.002	19.678	-0.329	-0.329	0.000	0.000	0.000	0.000
109	A	117	ILE	0	0.017	0.024	21.165	0.059	0.059	0.000	0.000	0.000	0.000
110	A	118	GLN	0	0.032	0.021	19.715	0.019	0.019	0.000	0.000	0.000	0.000
111	A	119	PHE	0	0.004	-0.003	14.598	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.038	0.005	18.975	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	121	THR	0	0.004	0.004	22.193	0.611	0.611	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.014	-0.005	18.365	0.233	0.233	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.016	-0.002	18.379	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.029	0.022	20.670	0.328	0.328	0.000	0.000	0.000	0.000
117	A	125	MET	0	-0.009	0.005	23.224	0.393	0.393	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.066	-0.033	20.062	0.112	0.112	0.000	0.000	0.000	0.000
119	A	127	ASN	0	0.030	0.013	22.031	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	129	PRO	0	0.022	0.006	26.363	-0.351	-0.351	0.000	0.000	0.000	0.000
121	A	130	GLY	0	0.014	0.003	26.464	0.321	0.321	0.000	0.000	0.000	0.000
122	A	131	SER	0	-0.037	-0.011	23.936	0.042	0.042	0.000	0.000	0.000	0.000
123	A	132	PRO	0	-0.016	0.000	21.477	-0.488	-0.488	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.854	0.910	12.108	21.253	21.253	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.000	0.003	17.995	-0.350	-0.350	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.858	-0.902	15.378	-18.817	-18.817	0.000	0.000	0.000	0.000
127	A	136	PHE	0	-0.020	-0.010	12.990	0.957	0.957	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.020	0.022	13.110	-1.760	-1.760	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.056	-0.035	11.968	0.999	0.999	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.004	-0.024	14.422	-1.005	-1.005	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.784	0.880	16.452	16.648	16.648	0.000	0.000	0.000	0.000
132	A	141	SER	0	-0.005	-0.001	20.152	-0.210	-0.210	0.000	0.000	0.000	0.000
133	A	142	ASN	0	0.053	0.012	22.694	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	143	SER	0	-0.100	-0.031	24.735	0.361	0.361	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.080	0.048	27.578	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.065	-0.025	29.869	0.156	0.156	0.000	0.000	0.000	0.000
137	A	146	PRO	0	0.010	0.007	33.039	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.034	0.009	33.922	0.046	0.046	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.046	-0.017	35.477	0.238	0.238	0.000	0.000	0.000	0.000
140	A	149	PRO	0	0.018	0.012	38.474	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	150	SER	0	-0.068	-0.056	41.088	0.008	0.008	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.024	0.038	36.024	0.075	0.075	0.000	0.000	0.000	0.000
143	A	152	ILE	0	0.008	0.021	35.390	-0.124	-0.124	0.000	0.000	0.000	0.000
144	A	153	PRO	0	-0.012	-0.003	36.937	0.250	0.250	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.034	0.018	39.725	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	155	PRO	0	0.028	-0.001	42.066	0.068	0.068	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.023	-0.005	43.585	0.101	0.101	0.000	0.000	0.000	0.000
148	A	157	ASN	0	-0.077	-0.025	43.437	0.012	0.012	0.000	0.000	0.000	0.000
149	A	158	THR	0	0.035	0.012	46.158	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.081	0.036	43.171	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	160	THR	0	0.004	0.003	43.427	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	161	ALA	0	0.038	0.032	43.837	-0.112	-0.112	0.000	0.000	0.000	0.000
153	A	162	ILE	0	-0.008	0.001	39.308	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.006	-0.009	39.077	-0.224	-0.224	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.910	-0.951	39.516	-7.477	-7.477	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.728	0.847	35.331	8.582	8.582	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.004	-0.005	32.761	-0.229	-0.229	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.038	0.029	34.875	-0.275	-0.275	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.784	-0.865	36.134	-8.685	-8.685	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.039	-0.015	32.421	-0.169	-0.169	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.010	0.019	31.537	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	171	PHE	0	-0.064	-0.042	28.344	-0.320	-0.320	0.000	0.000	0.000	0.000
163	A	172	SER	0	-0.012	-0.029	32.994	0.370	0.370	0.000	0.000	0.000	0.000
164	A	173	PRO	0	0.031	-0.021	34.971	-0.124	-0.124	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.812	-0.905	33.780	-8.876	-8.876	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.752	-0.840	29.463	-10.672	-10.672	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.032	-0.012	32.091	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.007	-0.003	34.638	0.028	0.028	0.000	0.000	0.000	0.000
169	A	178	ASP	-1	-0.768	-0.853	29.696	-10.178	-10.178	0.000	0.000	0.000	0.000
170	A	179	LEU	0	-0.002	-0.012	28.244	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	180	LEU	0	-0.046	-0.021	31.002	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.073	0.051	30.099	0.184	0.184	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.002	-0.005	30.068	0.021	0.021	0.000	0.000	0.000	0.000
174	A	183	HIS	1	0.751	0.841	31.462	8.709	8.709	0.000	0.000	0.000	0.000
175	A	184	SER	0	0.050	0.054	32.795	0.118	0.118	0.000	0.000	0.000	0.000
176	A	185	LEU	0	-0.028	-0.001	28.611	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.004	-0.009	33.088	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	187	SER	0	0.044	0.020	36.201	0.120	0.120	0.000	0.000	0.000	0.000
179	A	188	GLN	0	-0.049	-0.015	39.088	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.784	-0.884	39.816	-8.020	-8.020	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.004	-0.011	43.228	0.146	0.146	0.000	0.000	0.000	0.000
182	A	191	LEU	0	-0.058	-0.006	43.341	0.063	0.063	0.000	0.000	0.000	0.000
183	A	192	ASN	0	-0.022	-0.050	46.773	0.212	0.212	0.000	0.000	0.000	0.000
184	A	193	SER	0	0.009	0.018	47.642	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.023	-0.010	48.683	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.031	-0.005	48.041	0.067	0.067	0.000	0.000	0.000	0.000
187	A	196	PHE	0	-0.003	-0.002	42.099	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.786	0.876	39.085	8.085	8.085	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.019	0.031	42.263	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	199	PRO	0	0.014	0.004	40.039	-0.113	-0.113	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.021	-0.010	38.586	0.196	0.196	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.825	-0.911	36.954	-8.446	-8.446	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.047	-0.078	40.322	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	203	THR	0	-0.065	-0.027	35.505	0.143	0.143	0.000	0.000	0.000	0.000
195	A	204	PRO	0	0.054	0.030	35.028	-0.280	-0.280	0.000	0.000	0.000	0.000
196	A	205	GLN	0	-0.126	-0.097	32.653	0.073	0.073	0.000	0.000	0.000	0.000
197	A	206	VAL	0	-0.037	-0.027	30.851	-0.327	-0.327	0.000	0.000	0.000	0.000
198	A	207	PHE	0	0.025	0.009	27.154	0.073	0.073	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.856	-0.946	29.745	-9.268	-9.268	0.000	0.000	0.000	0.000
200	A	209	THR	0	0.007	-0.023	32.394	0.028	0.028	0.000	0.000	0.000	0.000
201	A	210	GLN	0	-0.012	0.000	34.990	0.163	0.163	0.000	0.000	0.000	0.000
202	A	211	PHE	0	0.034	0.013	36.240	0.273	0.273	0.000	0.000	0.000	0.000
203	A	212	TYR	0	-0.028	-0.022	33.649	0.124	0.124	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.019	0.010	38.996	0.213	0.213	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.754	-0.830	41.444	-7.368	-7.368	0.000	0.000	0.000	0.000
206	A	215	THR	0	-0.011	-0.022	41.005	0.209	0.209	0.000	0.000	0.000	0.000
207	A	216	LEU	0	0.015	0.015	42.244	0.161	0.161	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.006	0.020	45.219	0.169	0.169	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.941	0.988	47.813	5.863	5.863	0.000	0.000	0.000	0.000
210	A	219	GLY	0	-0.028	-0.007	50.859	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.074	-0.038	51.978	0.114	0.114	0.000	0.000	0.000	0.000
212	A	221	THR	0	-0.018	-0.015	51.722	0.151	0.151	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.041	-0.016	52.501	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	223	PRO	0	-0.016	0.000	49.103	0.088	0.088	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.045	0.022	51.705	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.028	-0.027	53.182	0.091	0.091	0.000	0.000	0.000	0.000
217	A	226	SER	0	-0.046	-0.019	55.195	0.109	0.109	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.016	0.021	52.208	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.021	0.010	50.728	0.078	0.078	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.029	-0.022	47.021	0.031	0.031	0.000	0.000	0.000	0.000
221	A	230	ALA	0	-0.035	-0.029	46.814	-0.141	-0.141	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-0.781	-0.870	47.100	-6.608	-6.608	0.000	0.000	0.000	0.000
223	A	232	GLU	-1	-0.883	-0.954	48.809	-6.110	-6.110	0.000	0.000	0.000	0.000
224	A	233	LEU	0	-0.009	-0.006	49.959	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	234	SER	0	-0.007	-0.006	47.523	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	235	PRO	0	0.047	0.029	46.209	0.164	0.164	0.000	0.000	0.000	0.000
227	A	236	PHE	0	0.003	-0.007	44.345	0.124	0.124	0.000	0.000	0.000	0.000
228	A	237	PRO	0	0.006	0.002	49.005	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	238	GLY	0	0.044	0.027	47.614	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	239	GLU	0	-0.042	-0.035	43.151	-0.090	-0.090	0.000	0.000	0.000	0.000
231	A	240	PHE	0	-0.014	-0.007	43.865	0.172	0.172	0.000	0.000	0.000	0.000
232	A	241	ARG	1	0.838	0.902	44.107	6.554	6.554	0.000	0.000	0.000	0.000
233	A	242	MET	0	0.008	0.015	40.016	0.094	0.094	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.923	0.963	44.569	6.352	6.352	0.000	0.000	0.000	0.000
235	A	244	SER	0	0.007	0.000	41.358	0.055	0.055	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.772	-0.885	40.135	-8.061	-8.061	0.000	0.000	0.000	0.000
237	A	246	ALA	0	-0.007	0.004	42.347	0.015	0.015	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.028	-0.009	45.817	0.097	0.097	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.010	-0.010	39.551	0.031	0.031	0.000	0.000	0.000	0.000
240	A	249	ALA	0	0.021	0.039	42.368	-0.080	-0.080	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.788	0.852	43.376	6.766	6.766	0.000	0.000	0.000	0.000
242	A	251	ASP	-1	-0.813	-0.868	44.986	-6.779	-6.779	0.000	0.000	0.000	0.000
243	A	252	SER	0	-0.001	-0.006	44.853	-0.136	-0.136	0.000	0.000	0.000	0.000
244	A	253	ARG	1	0.749	0.831	42.899	6.893	6.893	0.000	0.000	0.000	0.000
245	A	254	THR	0	-0.024	-0.034	39.559	-0.161	-0.161	0.000	0.000	0.000	0.000
246	A	255	ALA	0	0.038	0.032	40.295	-0.188	-0.188	0.000	0.000	0.000	0.000
247	A	256	CYS	0	-0.080	-0.009	41.206	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.773	0.867	31.018	9.539	9.539	0.000	0.000	0.000	0.000
249	A	258	TRP	0	0.016	-0.009	36.930	-0.250	-0.250	0.000	0.000	0.000	0.000
250	A	259	GLN	0	0.014	0.004	38.755	0.021	0.021	0.000	0.000	0.000	0.000
251	A	260	SER	0	-0.024	-0.009	36.434	-0.170	-0.170	0.000	0.000	0.000	0.000
252	A	261	MET	0	-0.066	0.016	30.901	-0.350	-0.350	0.000	0.000	0.000	0.000
253	A	262	THR	0	-0.032	-0.024	35.065	-0.097	-0.097	0.000	0.000	0.000	0.000
254	A	263	SER	0	0.038	0.028	36.875	-0.099	-0.099	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.011	-0.014	31.299	-0.154	-0.154	0.000	0.000	0.000	0.000
256	A	265	ASN	0	0.102	0.039	29.658	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.858	-0.897	24.356	-12.757	-12.757	0.000	0.000	0.000	0.000
258	A	267	VAL	0	-0.019	-0.013	26.975	-0.339	-0.339	0.000	0.000	0.000	0.000
259	A	268	MET	0	0.047	0.027	28.853	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.009	0.012	25.776	-0.179	-0.179	0.000	0.000	0.000	0.000
261	A	270	GLN	0	-0.104	-0.072	23.608	-0.281	-0.281	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.856	0.920	24.709	9.288	9.288	0.000	0.000	0.000	0.000
263	A	272	TYR	0	0.034	-0.006	25.342	-0.144	-0.144	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.905	0.951	16.020	16.931	16.931	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.031	-0.013	22.459	-0.498	-0.498	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.018	0.009	23.878	-0.128	-0.128	0.000	0.000	0.000	0.000
267	A	276	MET	0	0.014	0.003	23.517	0.177	0.177	0.000	0.000	0.000	0.000
268	A	277	ALA	0	-0.029	-0.002	20.060	-0.225	-0.225	0.000	0.000	0.000	0.000
269	A	278	LYS	1	0.807	0.899	21.501	10.603	10.603	0.000	0.000	0.000	0.000
270	A	279	MET	0	0.005	0.005	24.176	0.281	0.281	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.050	-0.023	20.418	-0.115	-0.115	0.000	0.000	0.000	0.000
272	A	281	VAL	0	-0.027	-0.017	19.753	-0.552	-0.552	0.000	0.000	0.000	0.000
273	A	282	LEU	0	0.018	0.029	22.799	0.240	0.240	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.030	0.020	26.227	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.054	-0.040	21.723	-0.216	-0.216	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.855	-0.922	21.260	-15.010	-15.010	0.000	0.000	0.000	0.000
277	A	286	ARG	1	0.862	0.887	16.805	16.606	16.606	0.000	0.000	0.000	0.000
278	A	287	ASN	0	-0.067	-0.040	16.691	-1.583	-1.583	0.000	0.000	0.000	0.000
279	A	288	ALA	0	-0.028	-0.002	16.317	-0.802	-0.802	0.000	0.000	0.000	0.000
280	A	289	LEU	0	-0.057	-0.003	15.401	-0.280	-0.280	0.000	0.000	0.000	0.000
281	A	290	THR	0	-0.052	-0.025	8.890	-1.697	-1.697	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.804	-0.882	9.938	-24.605	-24.605	0.000	0.000	0.000	0.000
283	A	293	SER	0	0.041	-0.015	9.773	1.675	1.675	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.875	-0.879	6.376	-39.836	-39.836	0.000	0.000	0.000	0.000
285	A	295	VAL	0	0.015	0.008	9.418	0.743	0.743	0.000	0.000	0.000	0.000
286	A	296	ILE	0	-0.020	0.010	11.515	1.495	1.495	0.000	0.000	0.000	0.000
287	A	297	PRO	0	0.014	0.011	14.602	-0.577	-0.577	0.000	0.000	0.000	0.000
288	A	298	SER	0	-0.019	-0.037	16.425	0.078	0.078	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.058	0.061	18.554	0.219	0.219	0.000	0.000	0.000	0.000
290	A	300	VAL	0	-0.041	-0.021	22.257	-0.176	-0.176	0.000	0.000	0.000	0.000
291	A	301	SER	0	-0.008	-0.021	24.687	0.083	0.083	0.000	0.000	0.000	0.000
292	A	302	ASN	0	0.054	0.032	26.441	0.417	0.417	0.000	0.000	0.000	0.000
293	A	303	ASN	0	-0.027	-0.018	29.520	-0.224	-0.224	0.000	0.000	0.000	0.000
294	A	304	ALA	0	-0.009	0.008	31.796	0.260	0.260	0.000	0.000	0.000	0.000
295	A	305	ALA	0	-0.012	-0.009	34.416	-0.167	-0.167	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.016	0.011	35.265	0.152	0.152	0.000	0.000	0.000	0.000
297	A	307	VAL	0	-0.027	-0.018	37.925	0.186	0.186	0.000	0.000	0.000	0.000
298	A	308	ILE	0	0.039	0.032	41.606	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	309	PRO	0	0.005	-0.005	43.766	0.088	0.088	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.036	-0.003	45.778	0.111	0.111	0.000	0.000	0.000	0.000
301	A	311	GLY	0	-0.054	-0.019	49.143	0.151	0.151	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.057	-0.006	48.828	0.127	0.127	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.012	-0.025	49.385	-0.090	-0.090	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.058	0.009	47.881	-0.067	-0.067	0.000	0.000	0.000	0.000
305	A	315	ASP	-1	-0.906	-0.939	49.655	-5.879	-5.879	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.910	-0.966	50.852	-5.885	-5.885	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.023	-0.010	45.287	-0.076	-0.076	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.851	-0.917	48.651	-6.122	-6.122	0.000	0.000	0.000	0.000
309	A	319	VAL	0	-0.029	-0.011	46.995	-0.124	-0.124	0.000	0.000	0.000	0.000
310	A	320	SER	0	-0.001	-0.006	46.376	0.152	0.152	0.000	0.000	0.000	0.000
311	A	322	PRO	0	-0.018	-0.016	46.001	0.074	0.074	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.034	-0.040	43.231	0.126	0.126	0.000	0.000	0.000	0.000
313	A	324	GLU	-1	-0.896	-0.944	40.290	-7.799	-7.799	0.000	0.000	0.000	0.000
314	A	325	PRO	0	-0.004	-0.010	44.732	0.056	0.056	0.000	0.000	0.000	0.000
315	A	326	PHE	0	0.041	0.021	43.191	-0.186	-0.186	0.000	0.000	0.000	0.000
316	A	327	PRO	0	-0.040	-0.016	39.830	0.090	0.090	0.000	0.000	0.000	0.000
317	A	328	GLU	-1	-0.924	-0.965	42.476	-6.765	-6.765	0.000	0.000	0.000	0.000
318	A	329	ILE	0	-0.032	-0.015	39.552	-0.255	-0.255	0.000	0.000	0.000	0.000
319	A	330	ALA	0	-0.006	0.012	41.242	0.194	0.194	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.008	-0.005	43.021	0.040	0.040	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.032	-0.004	44.629	0.016	0.016	0.000	0.000	0.000	0.000
322	A	333	SER	0	-0.018	-0.017	46.499	0.085	0.085	0.000	0.000	0.000	0.000
323	A	334	GLY	0	0.024	0.035	49.517	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	335	PRO	0	-0.063	-0.050	51.824	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	336	LEU	0	0.055	0.019	50.903	-0.111	-0.111	0.000	0.000	0.000	0.000
326	A	337	PRO	0	-0.006	0.010	46.574	0.060	0.060	0.000	0.000	0.000	0.000
327	A	338	SER	0	-0.013	-0.017	48.620	0.060	0.060	0.000	0.000	0.000	0.000
328	A	339	LEU	0	-0.045	-0.009	42.615	-0.059	-0.059	0.000	0.000	0.000	0.000
329	A	340	ALA	0	0.008	0.004	43.783	0.132	0.132	0.000	0.000	0.000	0.000
330	A	341	PRO	0	-0.023	-0.016	43.411	-0.107	-0.107	0.000	0.000	0.000	0.000
331	A	342	ALA	0	0.025	0.009	37.795	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	343	PRO	-1	-0.792	-0.881	35.929	-8.591	-8.591	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)