FMO DATABASE

FMODB ID: 19JVZ

Calculation Name: 1M7Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | (6s)-5,6,7,8-tetrahydrofolate | n-omega-hydroxy-l-arginine

Ligand 3-letter code: HEM | THG | HAR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M7Z

Chain ID: A

ChEMBL ID:

UniProt ID: O34453

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6132721.718804
FMO2-HF: Nuclear repulsion	5987045.093839
FMO2-HF: Total energy	-145676.624965
FMO2-MP2: Total energy	-146106.548146

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3:GLY)

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.
-108.122	-105.775	0.007	-0.898	-1.455	-0.005

Interaction energy analysis for fragmet #1(A:-3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.912

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	-1	HIS	0	0.063	0.025	3.840	1.445	2.830	-0.007	-0.606	-0.772	-0.003
4	A	0	MET	0	-0.044	-0.003	3.285	1.605	2.349	0.015	-0.269	-0.490	-0.002
5	A	1	GLU	-1	-0.875	-0.927	4.969	-37.482	-37.264	-0.001	-0.023	-0.193	0.000
6	A	2	ILE	0	0.008	-0.001	6.863	5.479	5.479	0.000	0.000	0.000	0.000
7	A	3	LEU	0	0.012	0.024	8.181	3.389	3.389	0.000	0.000	0.000	0.000
8	A	4	TRP	0	0.041	0.007	8.898	3.182	3.182	0.000	0.000	0.000	0.000
9	A	5	ASN	0	-0.035	-0.028	10.704	4.081	4.081	0.000	0.000	0.000	0.000
10	A	6	GLU	-1	-0.810	-0.898	12.693	-18.929	-18.929	0.000	0.000	0.000	0.000
11	A	7	ALA	0	-0.028	-0.004	13.544	1.736	1.736	0.000	0.000	0.000	0.000
12	A	8	LYS	1	0.857	0.936	13.335	23.936	23.936	0.000	0.000	0.000	0.000
13	A	9	ALA	0	-0.006	0.010	16.851	1.070	1.070	0.000	0.000	0.000	0.000
14	A	10	PHE	0	0.038	0.013	18.353	0.828	0.828	0.000	0.000	0.000	0.000
15	A	11	ILE	0	-0.019	-0.010	18.541	0.775	0.775	0.000	0.000	0.000	0.000
16	A	12	ALA	0	0.005	0.003	20.980	0.723	0.723	0.000	0.000	0.000	0.000
17	A	13	GLU	-1	-0.913	-0.951	22.970	-12.437	-12.437	0.000	0.000	0.000	0.000
18	A	14	CYS	0	-0.077	-0.034	23.791	0.758	0.758	0.000	0.000	0.000	0.000
19	A	15	TYR	0	-0.029	-0.048	23.261	0.494	0.494	0.000	0.000	0.000	0.000
20	A	16	GLN	0	-0.067	-0.025	26.813	0.458	0.458	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.827	-0.882	28.630	-10.496	-10.496	0.000	0.000	0.000	0.000
22	A	18	LEU	0	-0.069	-0.032	27.471	0.373	0.373	0.000	0.000	0.000	0.000
23	A	19	GLY	0	-0.027	0.001	31.106	0.280	0.280	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.754	0.873	28.921	11.049	11.049	0.000	0.000	0.000	0.000
25	A	21	GLU	-1	-0.799	-0.905	28.220	-11.672	-11.672	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.946	-0.987	27.751	-10.501	-10.501	0.000	0.000	0.000	0.000
27	A	23	GLU	-1	-0.871	-0.940	26.741	-11.333	-11.333	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.002	0.007	22.345	-0.673	-0.673	0.000	0.000	0.000	0.000
29	A	25	LYS	1	0.822	0.895	21.319	13.521	13.521	0.000	0.000	0.000	0.000
30	A	26	ASP	-1	-0.859	-0.942	21.483	-13.250	-13.250	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.782	0.878	19.104	15.047	15.047	0.000	0.000	0.000	0.000
32	A	28	LEU	0	0.043	0.015	16.889	-1.202	-1.202	0.000	0.000	0.000	0.000
33	A	29	ASP	-1	-0.830	-0.893	16.517	-17.259	-17.259	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.052	-0.028	16.892	-0.763	-0.763	0.000	0.000	0.000	0.000
35	A	31	ILE	0	0.001	0.003	13.938	-0.931	-0.931	0.000	0.000	0.000	0.000
36	A	32	LYS	1	0.810	0.895	9.168	28.663	28.663	0.000	0.000	0.000	0.000
37	A	33	SER	0	-0.005	-0.022	12.023	-1.803	-1.803	0.000	0.000	0.000	0.000
38	A	34	GLU	-1	-0.933	-0.962	13.916	-18.899	-18.899	0.000	0.000	0.000	0.000
39	A	35	ILE	0	0.009	0.012	8.043	-1.524	-1.524	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.834	-0.915	8.575	-34.876	-34.876	0.000	0.000	0.000	0.000
41	A	37	ARG	1	0.916	0.974	9.647	18.677	18.677	0.000	0.000	0.000	0.000
42	A	38	THR	0	-0.070	-0.047	11.143	0.939	0.939	0.000	0.000	0.000	0.000
43	A	39	GLY	0	-0.004	0.004	7.584	-1.191	-1.191	0.000	0.000	0.000	0.000
44	A	40	SER	0	-0.024	-0.026	8.358	-1.713	-1.713	0.000	0.000	0.000	0.000
45	A	41	TYR	0	-0.007	-0.020	11.239	0.628	0.628	0.000	0.000	0.000	0.000
46	A	42	VAL	0	0.013	0.012	14.598	0.286	0.286	0.000	0.000	0.000	0.000
47	A	43	HIS	0	0.019	0.044	18.095	0.803	0.803	0.000	0.000	0.000	0.000
48	A	44	THR	0	0.050	0.016	20.789	0.465	0.465	0.000	0.000	0.000	0.000
49	A	45	LYS	1	0.888	0.903	24.277	11.142	11.142	0.000	0.000	0.000	0.000
50	A	46	GLU	-1	-0.788	-0.874	27.227	-10.956	-10.956	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.683	-0.785	21.569	-14.901	-14.901	0.000	0.000	0.000	0.000
52	A	48	LEU	0	-0.014	-0.009	22.785	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	49	GLU	-1	-0.910	-0.945	24.374	-9.925	-9.925	0.000	0.000	0.000	0.000
54	A	50	HIS	0	0.031	-0.014	27.208	0.255	0.255	0.000	0.000	0.000	0.000
55	A	51	GLY	0	0.021	0.001	23.897	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.005	0.002	24.781	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	53	LYS	1	0.850	0.946	26.672	10.114	10.114	0.000	0.000	0.000	0.000
58	A	54	MET	0	0.002	-0.001	24.750	0.216	0.216	0.000	0.000	0.000	0.000
59	A	55	ALA	0	-0.013	0.017	24.597	0.035	0.035	0.000	0.000	0.000	0.000
60	A	56	TRP	0	-0.018	-0.008	26.395	0.219	0.219	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.819	0.869	28.299	11.231	11.231	0.000	0.000	0.000	0.000
62	A	58	ASN	0	0.003	-0.006	25.007	0.692	0.692	0.000	0.000	0.000	0.000
63	A	59	SER	0	0.009	0.009	28.201	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	60	ASN	0	-0.023	-0.015	29.025	0.468	0.468	0.000	0.000	0.000	0.000
65	A	61	ARG	1	0.853	0.910	30.374	10.736	10.736	0.000	0.000	0.000	0.000
66	A	62	CYS	0	-0.031	0.019	33.051	0.320	0.320	0.000	0.000	0.000	0.000
67	A	63	ILE	0	0.074	0.036	34.745	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.010	-0.006	37.821	0.138	0.138	0.000	0.000	0.000	0.000
69	A	65	ARG	1	0.807	0.884	32.238	9.844	9.844	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.051	-0.006	36.343	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	67	PHE	0	-0.037	-0.020	38.363	0.098	0.098	0.000	0.000	0.000	0.000
72	A	68	TRP	0	0.016	0.033	31.390	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	69	ASN	0	0.037	0.009	33.445	-0.458	-0.458	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.110	-0.077	34.976	0.068	0.068	0.000	0.000	0.000	0.000
75	A	71	LEU	0	-0.037	-0.004	30.106	0.136	0.136	0.000	0.000	0.000	0.000
76	A	72	ASN	0	-0.005	-0.013	33.722	-0.146	-0.146	0.000	0.000	0.000	0.000
77	A	73	VAL	0	-0.001	-0.001	28.133	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	74	ILE	0	-0.015	-0.001	31.012	0.086	0.086	0.000	0.000	0.000	0.000
79	A	75	ASP	-1	-0.797	-0.870	26.024	-12.698	-12.698	0.000	0.000	0.000	0.000
80	A	76	ARG	1	0.845	0.892	27.001	10.814	10.814	0.000	0.000	0.000	0.000
81	A	77	ARG	1	0.814	0.874	21.328	13.660	13.660	0.000	0.000	0.000	0.000
82	A	78	ASP	-1	-0.831	-0.890	23.785	-11.386	-11.386	0.000	0.000	0.000	0.000
83	A	79	VAL	0	-0.030	0.000	25.956	0.024	0.024	0.000	0.000	0.000	0.000
84	A	80	ARG	1	0.836	0.906	21.632	12.868	12.868	0.000	0.000	0.000	0.000
85	A	81	THR	0	-0.007	0.009	26.868	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.953	0.950	29.556	9.421	9.421	0.000	0.000	0.000	0.000
87	A	83	GLU	-1	-0.858	-0.926	30.772	-9.256	-9.256	0.000	0.000	0.000	0.000
88	A	84	ASP	-1	-0.750	-0.873	30.092	-10.232	-10.232	0.000	0.000	0.000	0.000
89	A	85	VAL	0	-0.013	-0.004	27.461	0.038	0.038	0.000	0.000	0.000	0.000
90	A	86	ARG	1	0.839	0.906	30.528	8.726	8.726	0.000	0.000	0.000	0.000
91	A	87	ASP	-1	-0.833	-0.886	34.043	-8.468	-8.468	0.000	0.000	0.000	0.000
92	A	88	ALA	0	-0.023	-0.015	31.240	0.152	0.152	0.000	0.000	0.000	0.000
93	A	89	LEU	0	-0.001	0.001	30.126	0.040	0.040	0.000	0.000	0.000	0.000
94	A	90	PHE	0	-0.014	-0.022	33.753	0.193	0.193	0.000	0.000	0.000	0.000
95	A	91	HIS	0	0.037	0.020	34.960	0.289	0.289	0.000	0.000	0.000	0.000
96	A	92	HIS	0	-0.024	0.012	32.414	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	93	ILE	0	0.021	0.008	35.601	0.152	0.152	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.929	-0.944	38.376	-7.336	-7.336	0.000	0.000	0.000	0.000
99	A	95	THR	0	-0.053	-0.025	36.934	0.244	0.244	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.023	0.021	37.040	0.076	0.076	0.000	0.000	0.000	0.000
101	A	97	THR	0	0.001	-0.025	39.075	0.182	0.182	0.000	0.000	0.000	0.000
102	A	98	ASN	0	-0.082	-0.049	42.466	0.222	0.222	0.000	0.000	0.000	0.000
103	A	99	ASN	0	-0.007	-0.013	44.428	0.103	0.103	0.000	0.000	0.000	0.000
104	A	100	GLY	0	0.043	0.040	46.357	0.159	0.159	0.000	0.000	0.000	0.000
105	A	101	LYS	1	0.924	0.966	46.567	6.389	6.389	0.000	0.000	0.000	0.000
106	A	102	ILE	0	-0.009	0.011	40.554	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	103	ARG	1	0.907	0.959	39.116	7.823	7.823	0.000	0.000	0.000	0.000
108	A	104	PRO	0	-0.002	0.013	36.601	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	105	SER	0	-0.008	0.004	34.347	0.003	0.003	0.000	0.000	0.000	0.000
110	A	106	ILE	0	0.006	-0.005	26.628	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	107	THR	0	0.003	-0.008	28.773	0.164	0.164	0.000	0.000	0.000	0.000
112	A	108	ILE	0	-0.052	-0.020	23.349	-0.324	-0.324	0.000	0.000	0.000	0.000
113	A	109	PHE	0	0.040	0.014	24.137	0.229	0.229	0.000	0.000	0.000	0.000
114	A	110	PRO	0	-0.028	-0.024	20.476	-0.513	-0.513	0.000	0.000	0.000	0.000
115	A	111	PRO	0	-0.002	0.012	16.228	0.189	0.189	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.807	-0.889	13.592	-20.165	-20.165	0.000	0.000	0.000	0.000
117	A	113	GLU	-1	-0.900	-0.925	12.806	-20.645	-20.645	0.000	0.000	0.000	0.000
118	A	114	LYS	1	0.801	0.864	7.222	32.268	32.268	0.000	0.000	0.000	0.000
119	A	115	GLY	0	0.017	0.023	9.996	-0.466	-0.466	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.851	-0.905	11.807	-18.426	-18.426	0.000	0.000	0.000	0.000
121	A	117	LYS	1	0.887	0.932	14.781	16.776	16.776	0.000	0.000	0.000	0.000
122	A	118	GLN	0	-0.022	-0.009	16.287	1.217	1.217	0.000	0.000	0.000	0.000
123	A	119	VAL	0	0.044	0.019	19.948	0.705	0.705	0.000	0.000	0.000	0.000
124	A	120	GLU	-1	-0.814	-0.884	21.930	-14.424	-14.424	0.000	0.000	0.000	0.000
125	A	121	ILE	0	-0.010	-0.006	23.863	0.496	0.496	0.000	0.000	0.000	0.000
126	A	122	TRP	0	-0.002	-0.021	25.726	0.025	0.025	0.000	0.000	0.000	0.000
127	A	123	ASN	0	-0.023	-0.012	28.898	0.019	0.019	0.000	0.000	0.000	0.000
128	A	124	HIS	0	0.014	0.014	30.263	0.103	0.103	0.000	0.000	0.000	0.000
129	A	125	GLN	0	0.001	-0.003	31.680	0.141	0.141	0.000	0.000	0.000	0.000
130	A	126	LEU	0	-0.014	-0.001	31.457	0.119	0.119	0.000	0.000	0.000	0.000
131	A	127	ILE	0	0.012	0.010	35.015	0.222	0.222	0.000	0.000	0.000	0.000
132	A	128	ARG	1	0.896	0.950	37.239	8.407	8.407	0.000	0.000	0.000	0.000
133	A	129	TYR	0	-0.003	-0.019	39.426	0.058	0.058	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.053	0.033	40.780	-0.210	-0.210	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.006	0.001	41.754	0.158	0.158	0.000	0.000	0.000	0.000
136	A	132	TYR	0	-0.062	-0.063	42.443	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	133	GLU	-1	-0.898	-0.956	44.988	-7.143	-7.143	0.000	0.000	0.000	0.000
138	A	136	GLY	0	0.011	0.002	47.061	0.008	0.008	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.852	-0.897	50.615	-5.823	-5.823	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.810	0.888	48.376	6.039	6.039	0.000	0.000	0.000	0.000
141	A	139	ILE	0	-0.012	-0.001	47.805	0.134	0.134	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.042	0.026	45.766	-0.159	-0.159	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.762	-0.853	41.164	-7.870	-7.870	0.000	0.000	0.000	0.000
144	A	142	PRO	0	-0.011	-0.015	41.602	-0.189	-0.189	0.000	0.000	0.000	0.000
145	A	143	ALA	0	-0.055	-0.033	37.578	-0.158	-0.158	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.013	-0.009	36.700	-0.351	-0.351	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.794	0.927	37.821	7.363	7.363	0.000	0.000	0.000	0.000
148	A	146	SER	0	-0.024	-0.027	33.580	0.126	0.126	0.000	0.000	0.000	0.000
149	A	147	LEU	0	0.044	0.027	32.198	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	148	THR	0	0.022	-0.007	34.816	0.085	0.085	0.000	0.000	0.000	0.000
151	A	149	ALA	0	-0.008	-0.005	37.248	0.088	0.088	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.006	0.000	32.817	0.023	0.023	0.000	0.000	0.000	0.000
153	A	151	CYS	0	-0.020	-0.006	34.909	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.784	-0.860	36.925	-7.258	-7.258	0.000	0.000	0.000	0.000
155	A	153	GLN	0	-0.088	-0.031	35.661	0.179	0.179	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.000	-0.005	32.666	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	155	GLY	0	-0.030	-0.007	36.720	0.029	0.029	0.000	0.000	0.000	0.000
158	A	156	TRP	0	-0.052	-0.018	39.358	0.154	0.154	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.874	0.908	41.075	6.967	6.967	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.026	0.029	44.284	0.087	0.087	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.985	-1.003	45.710	-6.336	-6.336	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.702	0.822	44.774	7.147	7.147	0.000	0.000	0.000	0.000
163	A	161	THR	0	0.022	-0.006	49.114	0.136	0.136	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.823	-0.930	48.561	-6.535	-6.535	0.000	0.000	0.000	0.000
165	A	163	PHE	0	-0.040	-0.030	46.864	-0.126	-0.126	0.000	0.000	0.000	0.000
166	A	164	ASP	-1	-0.692	-0.781	45.004	-6.842	-6.842	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.021	-0.020	42.380	-0.122	-0.122	0.000	0.000	0.000	0.000
168	A	166	LEU	0	0.004	0.002	37.058	0.022	0.022	0.000	0.000	0.000	0.000
169	A	167	PRO	0	-0.008	0.012	36.985	0.004	0.004	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.004	0.004	34.008	-0.238	-0.238	0.000	0.000	0.000	0.000
171	A	169	ILE	0	0.017	-0.003	31.337	0.105	0.105	0.000	0.000	0.000	0.000
172	A	170	PHE	0	-0.004	-0.011	28.003	-0.240	-0.240	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.840	0.922	20.751	14.125	14.125	0.000	0.000	0.000	0.000
174	A	172	MET	0	-0.004	0.018	24.568	-0.294	-0.294	0.000	0.000	0.000	0.000
175	A	173	ARG	1	0.800	0.882	15.807	18.384	18.384	0.000	0.000	0.000	0.000
176	A	174	GLY	0	-0.037	-0.015	21.772	0.223	0.223	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.902	-0.939	23.413	-11.136	-11.136	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.954	-0.984	24.598	-12.186	-12.186	0.000	0.000	0.000	0.000
179	A	177	GLN	0	-0.042	-0.025	26.030	0.118	0.118	0.000	0.000	0.000	0.000
180	A	178	PRO	0	-0.036	-0.011	28.305	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	179	VAL	0	0.021	0.011	29.580	0.366	0.366	0.000	0.000	0.000	0.000
182	A	180	TRP	0	-0.010	-0.030	32.516	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.016	-0.014	33.653	0.125	0.125	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.829	-0.913	37.776	-7.659	-7.659	0.000	0.000	0.000	0.000
185	A	183	LEU	0	-0.004	0.003	38.344	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.010	-0.002	41.272	0.228	0.228	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.915	0.936	44.391	6.714	6.714	0.000	0.000	0.000	0.000
188	A	186	SER	0	-0.023	-0.006	46.948	0.053	0.053	0.000	0.000	0.000	0.000
189	A	187	LEU	0	-0.029	-0.005	40.197	0.035	0.035	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.010	0.001	42.098	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	189	ILE	0	0.010	0.011	44.560	0.174	0.174	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.759	-0.849	45.905	-6.881	-6.881	0.000	0.000	0.000	0.000
193	A	191	VAL	0	-0.022	0.004	48.353	0.129	0.129	0.000	0.000	0.000	0.000
194	A	192	PRO	0	0.009	0.010	50.758	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	193	ILE	0	-0.059	-0.039	50.368	0.026	0.026	0.000	0.000	0.000	0.000
196	A	194	THR	0	0.000	-0.004	54.440	0.137	0.137	0.000	0.000	0.000	0.000
197	A	195	HIS	0	0.003	-0.019	57.216	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	196	PRO	0	-0.083	-0.034	59.149	0.043	0.043	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.890	-0.949	61.989	-5.019	-5.019	0.000	0.000	0.000	0.000
200	A	198	ILE	0	-0.048	-0.026	62.213	0.082	0.082	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.897	-0.950	62.952	-4.859	-4.859	0.000	0.000	0.000	0.000
202	A	200	ALA	0	0.067	0.028	63.554	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	201	PHE	0	-0.027	-0.026	55.594	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	202	SER	0	-0.056	-0.038	58.993	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.875	-0.931	59.646	-5.138	-5.138	0.000	0.000	0.000	0.000
206	A	204	LEU	0	-0.109	-0.054	56.391	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	205	GLU	-1	-0.960	-0.976	56.002	-5.686	-5.686	0.000	0.000	0.000	0.000
208	A	206	LEU	0	-0.049	-0.022	51.913	-0.146	-0.146	0.000	0.000	0.000	0.000
209	A	207	LYS	1	0.877	0.931	49.221	6.598	6.598	0.000	0.000	0.000	0.000
210	A	208	TRP	0	-0.046	-0.018	41.683	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	209	TYR	0	0.059	0.028	38.579	0.152	0.152	0.000	0.000	0.000	0.000
212	A	210	GLY	0	-0.003	-0.005	44.186	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	211	VAL	0	0.025	-0.003	38.591	0.026	0.026	0.000	0.000	0.000	0.000
214	A	212	PRO	0	-0.019	0.015	37.149	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	213	ILE	0	0.000	-0.019	33.367	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	214	ILE	0	0.001	0.007	29.481	0.021	0.021	0.000	0.000	0.000	0.000
217	A	215	SER	0	-0.048	-0.063	28.809	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	216	ASP	-1	-0.781	-0.866	26.668	-11.278	-11.278	0.000	0.000	0.000	0.000
219	A	217	MET	0	-0.057	-0.010	24.924	-0.337	-0.337	0.000	0.000	0.000	0.000
220	A	218	LYS	1	0.805	0.915	15.541	19.223	19.223	0.000	0.000	0.000	0.000
221	A	219	LEU	0	-0.017	0.000	21.659	0.210	0.210	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.868	-0.925	15.221	-21.189	-21.189	0.000	0.000	0.000	0.000
223	A	221	VAL	0	0.017	-0.010	18.014	0.781	0.781	0.000	0.000	0.000	0.000
224	A	222	GLY	0	0.057	0.032	16.890	-0.606	-0.606	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.036	0.020	12.870	-1.076	-1.076	0.000	0.000	0.000	0.000
226	A	224	ILE	0	-0.035	-0.003	12.600	-1.693	-1.693	0.000	0.000	0.000	0.000
227	A	225	HIS	0	0.027	0.015	13.749	1.743	1.743	0.000	0.000	0.000	0.000
228	A	226	TYR	0	0.023	-0.026	16.036	0.037	0.037	0.000	0.000	0.000	0.000
229	A	227	ASN	0	-0.032	-0.031	18.234	0.160	0.160	0.000	0.000	0.000	0.000
230	A	228	ALA	0	0.035	0.030	20.147	0.532	0.532	0.000	0.000	0.000	0.000
231	A	229	ALA	0	0.005	-0.002	23.610	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	230	PRO	0	0.020	0.011	25.470	0.197	0.197	0.000	0.000	0.000	0.000
233	A	231	PHE	0	0.037	0.016	27.660	0.190	0.190	0.000	0.000	0.000	0.000
234	A	232	ASN	0	-0.025	-0.022	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.054	0.031	34.879	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	234	TRP	0	-0.032	-0.011	37.499	0.042	0.042	0.000	0.000	0.000	0.000
237	A	235	TYR	0	0.032	0.015	40.480	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	236	MET	0	0.003	0.013	41.651	0.200	0.200	0.000	0.000	0.000	0.000
239	A	237	GLY	0	0.012	-0.005	43.738	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	238	THR	0	0.049	0.020	44.078	0.050	0.050	0.000	0.000	0.000	0.000
241	A	239	GLU	-1	-0.882	-0.945	39.283	-8.147	-8.147	0.000	0.000	0.000	0.000
242	A	240	ILE	0	-0.021	-0.001	43.081	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	241	GLY	0	0.028	0.007	45.673	0.050	0.050	0.000	0.000	0.000	0.000
244	A	242	ALA	0	-0.018	-0.018	46.736	0.138	0.138	0.000	0.000	0.000	0.000
245	A	243	ARG	1	0.801	0.876	39.830	7.754	7.754	0.000	0.000	0.000	0.000
246	A	244	ASN	0	0.005	0.019	41.519	-0.087	-0.087	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.038	0.002	44.348	0.046	0.046	0.000	0.000	0.000	0.000
248	A	246	ALA	0	-0.041	-0.021	47.286	0.160	0.160	0.000	0.000	0.000	0.000
249	A	247	ASP	-1	-0.777	-0.849	42.864	-7.466	-7.466	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.864	-0.947	46.531	-6.486	-6.486	0.000	0.000	0.000	0.000
251	A	249	LYS	1	0.908	0.950	40.320	7.855	7.855	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.698	0.809	40.936	7.642	7.642	0.000	0.000	0.000	0.000
253	A	251	TYR	0	0.007	-0.008	44.425	0.024	0.024	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.959	-0.965	48.112	-6.145	-6.145	0.000	0.000	0.000	0.000
255	A	253	LYS	1	0.903	0.961	50.449	6.391	6.391	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.026	0.027	51.295	0.151	0.151	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.936	0.956	54.521	5.479	5.479	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.937	0.968	55.222	5.924	5.924	0.000	0.000	0.000	0.000
259	A	257	VAL	0	0.041	0.021	54.844	0.088	0.088	0.000	0.000	0.000	0.000
260	A	258	ALA	0	0.013	-0.005	58.055	0.090	0.090	0.000	0.000	0.000	0.000
261	A	259	SER	0	-0.035	-0.013	60.396	0.103	0.103	0.000	0.000	0.000	0.000
262	A	260	VAL	0	-0.008	0.006	60.233	0.085	0.085	0.000	0.000	0.000	0.000
263	A	261	ILE	0	-0.048	-0.022	59.727	0.041	0.041	0.000	0.000	0.000	0.000
264	A	262	GLY	0	-0.006	0.016	63.311	0.056	0.056	0.000	0.000	0.000	0.000
265	A	263	ILE	0	-0.048	-0.012	60.732	0.071	0.071	0.000	0.000	0.000	0.000
266	A	264	SER	0	0.012	0.002	64.423	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	265	THR	0	0.031	-0.006	60.344	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	266	ASN	0	-0.064	-0.016	62.007	-0.099	-0.099	0.000	0.000	0.000	0.000
269	A	267	TYR	0	0.031	0.012	63.436	0.006	0.006	0.000	0.000	0.000	0.000
270	A	268	ASN	0	-0.002	-0.012	58.257	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	269	THR	0	0.003	-0.003	60.157	-0.063	-0.063	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.890	-0.942	62.806	-4.965	-4.965	0.000	0.000	0.000	0.000
273	A	271	LEU	0	-0.044	-0.012	57.959	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	272	TRP	0	0.055	0.027	56.590	-0.092	-0.092	0.000	0.000	0.000	0.000
275	A	273	LYS	1	0.894	0.955	52.165	6.132	6.132	0.000	0.000	0.000	0.000
276	A	274	ASP	-1	-0.833	-0.923	54.651	-5.970	-5.970	0.000	0.000	0.000	0.000
277	A	275	GLN	0	0.005	-0.004	55.719	0.008	0.008	0.000	0.000	0.000	0.000
278	A	276	ALA	0	0.011	0.004	56.269	0.002	0.002	0.000	0.000	0.000	0.000
279	A	277	LEU	0	0.009	0.009	50.121	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	278	VAL	0	-0.015	0.006	53.407	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	279	GLU	-1	-0.771	-0.859	55.495	-5.471	-5.471	0.000	0.000	0.000	0.000
282	A	280	LEU	0	0.004	0.015	51.047	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	ASN	0	-0.038	-0.057	49.402	-0.195	-0.195	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.841	0.905	52.313	5.398	5.398	0.000	0.000	0.000	0.000
285	A	283	ALA	0	0.039	0.028	55.199	0.006	0.006	0.000	0.000	0.000	0.000
286	A	284	VAL	0	-0.020	0.000	48.667	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	285	LEU	0	-0.007	-0.006	49.091	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	286	TYR	0	-0.007	-0.001	52.113	0.013	0.013	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.008	-0.003	53.168	0.084	0.084	0.000	0.000	0.000	0.000
290	A	288	TYR	0	0.017	-0.014	45.614	0.060	0.060	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.943	0.981	51.235	5.896	5.896	0.000	0.000	0.000	0.000
292	A	290	LYS	1	0.854	0.931	53.394	5.557	5.557	0.000	0.000	0.000	0.000
293	A	291	GLN	0	-0.028	-0.024	51.176	0.119	0.119	0.000	0.000	0.000	0.000
294	A	292	GLY	0	-0.023	-0.006	52.366	-0.052	-0.052	0.000	0.000	0.000	0.000
295	A	293	VAL	0	-0.045	-0.021	46.602	-0.119	-0.119	0.000	0.000	0.000	0.000
296	A	294	SER	0	-0.061	-0.044	44.923	0.060	0.060	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.002	-0.001	45.473	-0.123	-0.123	0.000	0.000	0.000	0.000
298	A	296	VAL	0	-0.045	-0.006	43.751	0.115	0.115	0.000	0.000	0.000	0.000
299	A	297	ASP	-1	-0.742	-0.855	46.675	-6.557	-6.557	0.000	0.000	0.000	0.000
300	A	298	HIS	0	0.083	0.010	45.808	-0.171	-0.171	0.000	0.000	0.000	0.000
301	A	299	HIS	0	-0.018	-0.003	46.525	-0.065	-0.065	0.000	0.000	0.000	0.000
302	A	300	THR	0	-0.060	-0.052	47.478	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	301	ALA	0	0.001	0.002	42.955	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	302	ALA	0	0.029	0.014	43.419	-0.166	-0.166	0.000	0.000	0.000	0.000
305	A	303	SER	0	-0.021	-0.010	44.768	-0.086	-0.086	0.000	0.000	0.000	0.000
306	A	304	GLN	0	-0.006	-0.023	43.099	-0.155	-0.155	0.000	0.000	0.000	0.000
307	A	305	PHE	0	0.014	0.005	36.638	-0.105	-0.105	0.000	0.000	0.000	0.000
308	A	306	LYS	1	0.862	0.923	41.305	6.779	6.779	0.000	0.000	0.000	0.000
309	A	307	ARG	1	0.956	0.975	43.546	7.186	7.186	0.000	0.000	0.000	0.000
310	A	308	PHE	0	0.003	0.002	33.873	-0.053	-0.053	0.000	0.000	0.000	0.000
311	A	309	GLU	-1	-0.756	-0.850	39.076	-8.062	-8.062	0.000	0.000	0.000	0.000
312	A	310	GLU	-1	-0.876	-0.920	40.225	-7.093	-7.093	0.000	0.000	0.000	0.000
313	A	311	GLN	0	0.046	0.008	39.903	0.162	0.162	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.791	-0.861	33.977	-9.719	-9.719	0.000	0.000	0.000	0.000
315	A	313	GLU	-1	-0.948	-0.963	36.834	-8.523	-8.523	0.000	0.000	0.000	0.000
316	A	314	GLU	-1	-0.998	-0.997	39.112	-7.534	-7.534	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.058	-0.024	35.760	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	316	GLY	0	0.003	0.010	35.480	-0.243	-0.243	0.000	0.000	0.000	0.000
319	A	317	ARG	1	0.767	0.856	31.075	9.478	9.478	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.945	0.960	28.503	11.234	11.234	0.000	0.000	0.000	0.000
321	A	319	LEU	0	0.022	0.020	32.169	-0.274	-0.274	0.000	0.000	0.000	0.000
322	A	320	THR	0	-0.006	0.000	29.252	0.086	0.086	0.000	0.000	0.000	0.000
323	A	321	GLY	0	-0.027	-0.034	32.431	0.142	0.142	0.000	0.000	0.000	0.000
324	A	322	ASP	-1	-0.793	-0.858	32.208	-9.816	-9.816	0.000	0.000	0.000	0.000
325	A	323	TRP	0	0.011	-0.003	34.131	0.107	0.107	0.000	0.000	0.000	0.000
326	A	324	THR	0	-0.072	-0.066	35.214	0.200	0.200	0.000	0.000	0.000	0.000
327	A	325	TRP	0	-0.035	-0.025	33.479	0.012	0.012	0.000	0.000	0.000	0.000
328	A	326	LEU	0	-0.021	0.015	35.902	0.117	0.117	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.040	-0.003	38.756	0.243	0.243	0.000	0.000	0.000	0.000
330	A	328	PRO	0	-0.008	0.007	41.901	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	329	PRO	0	-0.007	-0.016	43.283	0.082	0.082	0.000	0.000	0.000	0.000
332	A	330	ILE	0	-0.003	-0.006	45.668	0.152	0.152	0.000	0.000	0.000	0.000
333	A	331	SER	0	0.007	-0.003	48.709	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	332	PRO	0	0.067	0.050	45.985	0.029	0.029	0.000	0.000	0.000	0.000
335	A	333	ALA	0	0.026	0.019	47.761	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	334	ALA	0	-0.032	-0.005	50.215	0.097	0.097	0.000	0.000	0.000	0.000
337	A	335	THR	0	-0.055	-0.043	46.328	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	336	HIS	0	-0.008	-0.035	42.754	0.199	0.199	0.000	0.000	0.000	0.000
339	A	337	ILE	0	0.008	0.014	40.917	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	338	PHE	0	-0.001	-0.005	43.231	-0.100	-0.100	0.000	0.000	0.000	0.000
341	A	339	HIS	0	-0.047	-0.031	45.346	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	340	ARG	1	0.790	0.895	39.030	8.185	8.185	0.000	0.000	0.000	0.000
343	A	341	SER	0	0.013	0.010	39.006	-0.085	-0.085	0.000	0.000	0.000	0.000
344	A	342	TYR	0	-0.040	-0.053	35.571	0.071	0.071	0.000	0.000	0.000	0.000
345	A	343	ASP	-1	-0.789	-0.863	30.612	-10.769	-10.769	0.000	0.000	0.000	0.000
346	A	344	ASN	0	0.012	-0.003	30.695	-0.166	-0.166	0.000	0.000	0.000	0.000
347	A	345	SER	0	-0.018	-0.026	26.665	-0.467	-0.467	0.000	0.000	0.000	0.000
348	A	346	ILE	0	-0.040	-0.018	22.938	0.217	0.217	0.000	0.000	0.000	0.000
349	A	347	VAL	0	0.020	0.024	23.356	-0.586	-0.586	0.000	0.000	0.000	0.000
350	A	348	LYS	1	0.813	0.889	15.774	19.999	19.999	0.000	0.000	0.000	0.000
351	A	349	PRO	0	0.051	0.022	20.998	0.003	0.003	0.000	0.000	0.000	0.000
352	A	350	ASN	0	-0.053	-0.049	21.834	0.966	0.966	0.000	0.000	0.000	0.000
353	A	351	TYR	0	0.005	-0.001	22.449	-0.701	-0.701	0.000	0.000	0.000	0.000
354	A	352	PHE	0	-0.017	-0.010	20.427	0.227	0.227	0.000	0.000	0.000	0.000
355	A	353	TYR	0	-0.004	-0.008	23.212	0.259	0.259	0.000	0.000	0.000	0.000
356	A	354	GLN	0	-0.067	-0.059	20.473	-1.611	-1.611	0.000	0.000	0.000	0.000
357	A	355	ASP	-1	-0.906	-0.948	20.608	-14.264	-14.264	0.000	0.000	0.000	0.000
358	A	356	LYS	1	0.820	0.909	23.098	10.323	10.323	0.000	0.000	0.000	0.000
359	A	357	PRO	0	-0.012	-0.008	23.805	-0.046	-0.046	0.000	0.000	0.000	0.000
360	A	358	TYR	0	-0.076	-0.027	25.587	0.298	0.298	0.000	0.000	0.000	0.000
361	A	359	GLU	-2	-1.699	-1.820	28.591	-20.936	-20.936	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)