FMO DATABASE

FMODB ID: 3Z14L

Calculation Name: 6HQG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HQG

Chain ID: A

ChEMBL ID:

UniProt ID: B4RGA3

Base Structure: X-ray

Registration Date: 2025-10-04

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6407774.888299
FMO2-HF: Nuclear repulsion	6259681.026159
FMO2-HF: Total energy	-148093.86214
FMO2-MP2: Total energy	-148526.500169

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-25.169	-16.224	1.29	-4.354	-5.881	0.035

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.047

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	9	GLN	0	0.039	0.009	2.835	-9.476	-5.173	0.436	-2.111	-2.628	0.015
4	A	10	ARG	1	0.866	0.944	2.708	-22.786	-18.302	0.855	-2.198	-3.141	0.020
5	A	11	ALA	0	0.063	0.036	4.167	0.419	0.577	-0.001	-0.045	-0.112	0.000
6	A	12	ALA	0	0.040	0.030	6.056	0.906	0.906	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.888	0.922	7.213	1.037	1.037	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.880	-0.926	7.461	-3.741	-3.741	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.001	-0.004	10.043	0.206	0.206	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.000	0.003	11.999	0.109	0.109	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.079	-0.076	12.698	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.079	-0.018	14.155	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	19	MET	0	-0.028	0.009	15.788	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	PRO	0	0.021	0.020	18.125	0.098	0.098	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.025	0.008	21.064	0.046	0.046	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.917	-0.979	22.214	0.146	0.146	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.943	-0.975	21.688	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	24	ILE	0	-0.042	-0.008	17.923	0.046	0.046	0.000	0.000	0.000	0.000
19	A	25	ASN	0	0.071	0.050	20.239	0.068	0.068	0.000	0.000	0.000	0.000
20	A	26	PRO	0	-0.028	-0.024	18.808	0.050	0.050	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.006	0.004	19.331	0.142	0.142	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.802	-0.886	17.485	0.511	0.511	0.000	0.000	0.000	0.000
23	A	29	PRO	0	0.008	-0.006	17.845	0.201	0.201	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.784	-0.855	14.557	0.570	0.570	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.006	0.017	13.002	0.295	0.295	0.000	0.000	0.000	0.000
26	A	32	PHE	0	-0.015	-0.015	12.499	0.652	0.652	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.800	0.886	13.406	-0.314	-0.314	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.052	-0.042	9.658	0.339	0.339	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.850	-0.925	8.199	7.058	7.058	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.023	-0.023	7.375	1.224	1.224	0.000	0.000	0.000	0.000
31	A	37	MET	0	0.010	0.022	9.437	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	38	TRP	0	-0.015	-0.020	9.056	-0.866	-0.866	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.004	0.000	9.217	-0.373	-0.373	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.047	0.028	11.941	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.003	-0.004	15.228	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.931	-0.940	13.239	2.305	2.305	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.806	0.886	15.791	-0.448	-0.448	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.002	0.001	17.487	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.818	0.913	16.032	-1.933	-1.933	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.925	0.969	17.567	-1.037	-1.037	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.863	-0.934	19.368	0.310	0.310	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.814	-0.883	22.962	0.317	0.317	0.000	0.000	0.000	0.000
43	A	49	PRO	0	0.037	0.025	24.211	0.033	0.033	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.008	0.005	25.249	0.064	0.064	0.000	0.000	0.000	0.000
45	A	51	HIS	1	0.859	0.922	23.581	-0.493	-0.493	0.000	0.000	0.000	0.000
46	A	52	TRP	0	0.009	0.008	26.267	0.036	0.036	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.026	0.009	25.581	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.023	-0.019	26.210	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.005	0.007	25.086	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	56	PRO	0	-0.034	-0.027	24.335	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	57	HIS	0	0.009	0.023	24.701	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.923	-0.970	29.050	0.129	0.129	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.830	-0.911	30.097	0.324	0.324	0.000	0.000	0.000	0.000
54	A	60	VAL	0	-0.071	-0.029	26.368	0.041	0.041	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.053	0.022	29.665	0.003	0.003	0.000	0.000	0.000	0.000
56	A	62	GLY	0	-0.029	-0.020	29.227	0.013	0.013	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.043	-0.053	23.681	0.056	0.056	0.000	0.000	0.000	0.000
58	A	64	TRP	0	-0.020	-0.019	28.427	0.009	0.009	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.015	-0.008	23.534	0.068	0.068	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.007	0.003	25.672	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.021	-0.026	21.421	0.088	0.088	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.873	0.957	22.252	-0.660	-0.660	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.001	-0.018	24.660	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	70	ASN	0	-0.018	-0.023	26.175	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.860	-0.932	28.065	0.601	0.601	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.002	-0.005	24.366	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	73	MET	0	-0.031	-0.009	28.901	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.016	0.010	31.645	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.021	-0.005	31.479	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.755	-0.876	30.732	0.683	0.683	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.106	-0.074	33.199	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.039	-0.005	36.432	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	79	HIS	0	0.094	0.032	38.465	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.959	-0.968	39.677	0.284	0.284	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.061	-0.026	38.581	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	82	PHE	0	-0.008	-0.011	35.445	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.015	-0.009	37.574	0.011	0.011	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.024	-0.008	36.038	0.026	0.026	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.797	-0.837	37.076	0.307	0.307	0.000	0.000	0.000	0.000
80	A	86	PRO	0	-0.037	-0.038	37.725	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	THR	0	0.043	0.002	33.695	0.012	0.012	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.027	0.018	30.978	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.020	0.017	28.131	0.058	0.058	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.004	-0.008	25.468	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	91	PRO	0	0.025	0.023	28.246	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.873	-0.935	31.071	0.300	0.300	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.070	-0.044	34.778	0.006	0.006	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.042	0.040	36.467	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.964	-1.009	38.104	0.230	0.230	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.884	-0.925	36.593	0.249	0.249	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.020	-0.021	37.883	0.006	0.006	0.000	0.000	0.000	0.000
92	A	98	THR	0	0.001	0.008	39.693	0.015	0.015	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.059	-0.015	40.576	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	100	PRO	0	-0.014	0.003	40.734	0.016	0.016	0.000	0.000	0.000	0.000
95	A	101	MET	0	0.039	0.024	36.896	0.025	0.025	0.000	0.000	0.000	0.000
96	A	102	PHE	0	0.023	-0.018	39.092	0.009	0.009	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.031	-0.024	32.441	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	ALA	0	-0.005	0.002	36.148	0.019	0.019	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.003	0.015	37.508	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.749	-0.870	40.255	0.376	0.376	0.000	0.000	0.000	0.000
101	A	107	PRO	0	0.012	-0.006	41.585	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.013	0.001	43.793	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	LYS	1	0.830	0.909	45.149	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	110	HIS	0	-0.021	-0.008	39.512	0.021	0.021	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.855	-0.936	43.372	0.380	0.380	0.000	0.000	0.000	0.000
106	A	112	VAL	0	-0.054	-0.035	44.926	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.071	0.052	43.607	0.004	0.004	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.870	0.954	37.045	-0.500	-0.500	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.900	0.928	42.945	-0.307	-0.307	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.071	-0.037	45.100	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.045	0.026	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.006	-0.005	41.567	0.026	0.026	0.000	0.000	0.000	0.000
113	A	119	PRO	0	-0.028	-0.020	43.074	0.009	0.009	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.025	0.030	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.022	0.018	37.862	0.015	0.015	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.012	0.022	40.715	0.014	0.014	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.006	-0.011	41.983	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.003	-0.013	43.025	0.011	0.011	0.000	0.000	0.000	0.000
119	A	125	HIS	0	-0.042	-0.016	42.670	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.003	-0.007	37.999	0.006	0.006	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.005	-0.007	40.916	0.009	0.009	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.032	-0.010	43.143	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.027	0.012	39.983	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.861	-0.908	38.312	0.550	0.550	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.024	-0.026	39.232	0.013	0.013	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.016	0.020	41.284	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.020	0.000	35.156	0.008	0.008	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.750	0.839	35.390	-0.553	-0.553	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.911	-0.940	37.325	0.383	0.383	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.891	0.939	37.933	-0.411	-0.411	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.006	0.002	33.124	0.008	0.008	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.020	0.000	34.058	0.017	0.017	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.876	0.925	35.659	-0.378	-0.378	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.033	0.019	31.619	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.029	-0.015	29.290	0.026	0.026	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.861	-0.910	32.422	0.491	0.491	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.917	-0.947	35.060	0.387	0.387	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.085	-0.028	28.157	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.041	-0.009	28.790	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.029	-0.026	29.069	0.047	0.047	0.000	0.000	0.000	0.000
141	A	147	GLY	0	-0.040	-0.024	27.404	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.980	-0.984	26.880	0.395	0.395	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.943	-0.979	20.162	0.757	0.757	0.000	0.000	0.000	0.000
144	A	150	ILE	0	-0.012	-0.016	23.224	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.046	0.010	21.349	0.228	0.228	0.000	0.000	0.000	0.000
146	A	152	TRP	0	0.062	0.009	20.667	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.043	-0.018	19.991	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.834	-0.925	22.819	0.668	0.668	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.933	0.955	25.747	-0.555	-0.555	0.000	0.000	0.000	0.000
150	A	156	VAL	0	0.029	0.027	25.265	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	157	SER	0	-0.030	-0.027	22.574	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.017	0.015	25.790	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	159	GLU	-1	-0.890	-0.914	28.215	0.503	0.503	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.007	0.000	28.098	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.024	-0.016	27.841	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.016	-0.020	30.616	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.034	0.017	33.455	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.058	-0.036	32.768	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.005	-0.006	32.103	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.002	-0.003	36.038	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	167	THR	0	-0.042	-0.036	38.357	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.055	-0.015	37.096	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.010	-0.029	38.139	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.931	-0.956	42.815	0.303	0.303	0.000	0.000	0.000	0.000
165	A	171	PHE	0	0.001	0.001	39.693	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.097	-0.052	43.516	0.006	0.006	0.000	0.000	0.000	0.000
167	A	173	TRP	-1	-0.829	-0.910	37.555	0.332	0.332	0.000	0.000	0.000	0.000
168	A	205	ASN	0	0.051	0.010	51.888	0.005	0.005	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.039	0.031	52.524	0.007	0.007	0.000	0.000	0.000	0.000
170	A	207	ARG	1	0.966	0.974	53.260	-0.204	-0.204	0.000	0.000	0.000	0.000
171	A	208	ARG	1	0.888	0.961	46.456	-0.300	-0.300	0.000	0.000	0.000	0.000
172	A	209	GLN	0	0.037	0.010	47.676	0.019	0.019	0.000	0.000	0.000	0.000
173	A	210	THR	0	0.025	-0.002	48.141	0.003	0.003	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.019	-0.004	46.077	0.001	0.001	0.000	0.000	0.000	0.000
175	A	212	PHE	0	0.047	0.019	40.376	0.009	0.009	0.000	0.000	0.000	0.000
176	A	213	GLU	-1	-0.904	-0.951	43.676	0.243	0.243	0.000	0.000	0.000	0.000
177	A	214	CYS	0	-0.090	-0.045	44.870	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	215	VAL	0	-0.012	-0.011	40.224	0.005	0.005	0.000	0.000	0.000	0.000
179	A	216	ASP	-1	-0.823	-0.897	39.688	0.336	0.336	0.000	0.000	0.000	0.000
180	A	217	TYR	0	-0.031	-0.004	40.141	0.001	0.001	0.000	0.000	0.000	0.000
181	A	218	PHE	0	0.000	-0.020	41.171	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	219	MET	0	-0.048	-0.017	35.394	0.022	0.022	0.000	0.000	0.000	0.000
183	A	220	ARG	1	0.791	0.882	35.932	-0.273	-0.273	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.052	0.026	36.564	0.008	0.008	0.000	0.000	0.000	0.000
185	A	222	TRP	0	-0.061	-0.035	31.345	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	223	ASN	0	-0.102	-0.062	31.886	0.052	0.052	0.000	0.000	0.000	0.000
187	A	224	GLU	-2	-1.890	-1.916	32.483	0.599	0.599	0.000	0.000	0.000	0.000
188	A	250	MET	0	0.029	-0.004	46.141	0.000	0.000	0.000	0.000	0.000	0.000
189	A	251	GLU	-1	-0.881	-0.940	45.760	0.299	0.299	0.000	0.000	0.000	0.000
190	A	252	TYR	0	-0.010	-0.023	45.132	0.012	0.012	0.000	0.000	0.000	0.000
191	A	253	LEU	0	-0.014	0.007	43.922	0.013	0.013	0.000	0.000	0.000	0.000
192	A	254	GLY	0	0.074	0.044	41.664	0.016	0.016	0.000	0.000	0.000	0.000
193	A	255	ASN	0	-0.014	-0.039	40.363	0.033	0.033	0.000	0.000	0.000	0.000
194	A	256	LEU	0	-0.024	-0.008	40.136	0.023	0.023	0.000	0.000	0.000	0.000
195	A	257	ILE	0	0.034	0.010	37.726	0.021	0.021	0.000	0.000	0.000	0.000
196	A	258	LEU	0	0.017	0.005	34.780	0.029	0.029	0.000	0.000	0.000	0.000
197	A	259	LEU	0	-0.076	-0.037	35.127	0.039	0.039	0.000	0.000	0.000	0.000
198	A	260	ILE	0	-0.013	-0.003	34.808	0.037	0.037	0.000	0.000	0.000	0.000
199	A	261	VAL	0	0.019	0.020	31.294	0.040	0.040	0.000	0.000	0.000	0.000
200	A	262	GLY	0	0.000	-0.001	30.698	0.052	0.052	0.000	0.000	0.000	0.000
201	A	263	GLY	0	-0.013	0.010	30.297	0.055	0.055	0.000	0.000	0.000	0.000
202	A	264	ASN	0	0.068	0.039	29.090	0.078	0.078	0.000	0.000	0.000	0.000
203	A	265	ASP	-1	-0.886	-0.952	24.492	0.931	0.931	0.000	0.000	0.000	0.000
204	A	266	THR	0	-0.016	-0.029	24.192	0.122	0.122	0.000	0.000	0.000	0.000
205	A	267	THR	0	0.006	0.014	24.618	0.112	0.112	0.000	0.000	0.000	0.000
206	A	268	ARG	1	0.955	0.978	23.771	-0.786	-0.786	0.000	0.000	0.000	0.000
207	A	269	ASN	0	0.013	0.000	20.104	0.144	0.144	0.000	0.000	0.000	0.000
208	A	270	THR	0	-0.020	-0.019	19.950	0.224	0.224	0.000	0.000	0.000	0.000
209	A	271	ILE	0	-0.007	0.024	21.507	0.099	0.099	0.000	0.000	0.000	0.000
210	A	272	SER	0	0.040	0.012	18.955	0.025	0.025	0.000	0.000	0.000	0.000
211	A	273	GLY	0	0.008	0.009	16.724	0.184	0.184	0.000	0.000	0.000	0.000
212	A	274	SER	0	-0.030	-0.028	16.984	0.192	0.192	0.000	0.000	0.000	0.000
213	A	275	VAL	0	0.027	0.022	18.078	0.102	0.102	0.000	0.000	0.000	0.000
214	A	276	LEU	0	-0.011	0.003	11.423	0.146	0.146	0.000	0.000	0.000	0.000
215	A	277	ALA	0	-0.007	-0.001	13.768	0.389	0.389	0.000	0.000	0.000	0.000
216	A	278	LEU	0	-0.001	0.001	15.214	0.134	0.134	0.000	0.000	0.000	0.000
217	A	279	HIS	0	0.010	0.011	12.122	-0.210	-0.210	0.000	0.000	0.000	0.000
218	A	280	GLN	0	-0.053	-0.038	9.199	0.228	0.228	0.000	0.000	0.000	0.000
219	A	281	ASN	0	-0.083	-0.032	12.283	0.332	0.332	0.000	0.000	0.000	0.000
220	A	282	PRO	0	0.076	0.026	14.430	-0.333	-0.333	0.000	0.000	0.000	0.000
221	A	283	ASP	-1	-0.897	-0.938	17.143	1.862	1.862	0.000	0.000	0.000	0.000
222	A	284	GLN	0	-0.012	-0.021	18.250	-0.289	-0.289	0.000	0.000	0.000	0.000
223	A	285	ASP	-1	-0.789	-0.867	19.576	1.193	1.193	0.000	0.000	0.000	0.000
224	A	286	ARG	1	0.886	0.951	21.324	-1.198	-1.198	0.000	0.000	0.000	0.000
225	A	287	LYS	1	0.838	0.897	23.169	-1.110	-1.110	0.000	0.000	0.000	0.000
226	A	288	LEU	0	-0.012	-0.004	23.504	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	289	ARG	1	0.789	0.862	22.832	-1.179	-1.179	0.000	0.000	0.000	0.000
228	A	290	GLU	-1	-0.927	-0.961	27.429	0.798	0.798	0.000	0.000	0.000	0.000
229	A	291	ASN	0	-0.042	-0.027	28.796	-0.088	-0.088	0.000	0.000	0.000	0.000
230	A	292	PRO	0	0.104	0.050	29.498	0.044	0.044	0.000	0.000	0.000	0.000
231	A	293	GLY	0	-0.007	0.002	30.806	0.004	0.004	0.000	0.000	0.000	0.000
232	A	294	LEU	0	-0.052	-0.029	26.448	0.001	0.001	0.000	0.000	0.000	0.000
233	A	295	ILE	0	0.030	0.037	27.346	0.076	0.076	0.000	0.000	0.000	0.000
234	A	296	PRO	0	-0.013	-0.013	27.377	0.054	0.054	0.000	0.000	0.000	0.000
235	A	297	ALA	0	-0.018	-0.001	27.041	0.023	0.023	0.000	0.000	0.000	0.000
236	A	298	MET	0	0.037	0.023	22.047	0.038	0.038	0.000	0.000	0.000	0.000
237	A	299	VAL	0	0.020	0.026	23.025	0.127	0.127	0.000	0.000	0.000	0.000
238	A	300	SER	0	-0.013	-0.014	24.258	0.059	0.059	0.000	0.000	0.000	0.000
239	A	301	GLU	-1	-0.719	-0.845	19.589	1.946	1.946	0.000	0.000	0.000	0.000
240	A	302	THR	0	-0.064	-0.036	18.968	0.247	0.247	0.000	0.000	0.000	0.000
241	A	303	ILE	0	-0.005	-0.002	20.073	0.097	0.097	0.000	0.000	0.000	0.000
242	A	304	ARG	1	0.766	0.917	17.300	-2.132	-2.132	0.000	0.000	0.000	0.000
243	A	305	TRP	0	-0.011	0.001	11.710	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	306	GLN	0	-0.001	0.001	15.984	0.607	0.607	0.000	0.000	0.000	0.000
245	A	307	THR	0	-0.042	-0.031	17.767	-0.102	-0.102	0.000	0.000	0.000	0.000
246	A	308	PRO	0	-0.007	0.001	20.045	0.006	0.006	0.000	0.000	0.000	0.000
247	A	309	LEU	0	0.047	0.044	21.632	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	310	ALA	0	0.007	-0.005	19.463	0.035	0.035	0.000	0.000	0.000	0.000
249	A	311	TYR	0	-0.014	-0.003	21.154	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	312	MET	0	0.019	0.023	24.260	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	313	ARG	1	0.827	0.904	28.021	-0.424	-0.424	0.000	0.000	0.000	0.000
252	A	314	ARG	1	0.875	0.933	30.160	-0.590	-0.590	0.000	0.000	0.000	0.000
253	A	315	ARG	1	0.918	0.964	33.435	-0.295	-0.295	0.000	0.000	0.000	0.000
254	A	316	ALA	0	-0.001	0.014	36.274	0.002	0.002	0.000	0.000	0.000	0.000
255	A	317	LYS	1	0.826	0.911	38.184	-0.333	-0.333	0.000	0.000	0.000	0.000
256	A	318	ARG	1	0.897	0.937	41.176	-0.295	-0.295	0.000	0.000	0.000	0.000
257	A	319	ASP	-1	-0.792	-0.879	40.482	0.233	0.233	0.000	0.000	0.000	0.000
258	A	320	PHE	0	-0.060	-0.042	36.255	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	321	GLU	-1	-0.868	-0.912	36.936	0.270	0.270	0.000	0.000	0.000	0.000
260	A	322	LEU	0	-0.025	-0.023	31.168	0.018	0.018	0.000	0.000	0.000	0.000
261	A	323	GLY	0	0.042	0.017	30.615	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	324	GLY	0	-0.053	-0.018	31.320	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	325	LYS	1	0.813	0.892	28.402	-0.392	-0.392	0.000	0.000	0.000	0.000
264	A	326	THR	0	-0.052	-0.034	34.492	0.013	0.013	0.000	0.000	0.000	0.000
265	A	327	ILE	0	-0.020	0.008	32.379	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	328	ARG	1	0.908	0.933	35.995	-0.221	-0.221	0.000	0.000	0.000	0.000
267	A	329	GLU	-1	-0.952	-0.984	38.322	0.238	0.238	0.000	0.000	0.000	0.000
268	A	330	GLY	0	-0.060	-0.025	39.513	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	331	ASP	-1	-0.806	-0.880	34.336	0.289	0.289	0.000	0.000	0.000	0.000
270	A	332	LYS	1	0.813	0.910	31.342	-0.301	-0.301	0.000	0.000	0.000	0.000
271	A	333	VAL	0	-0.010	-0.012	30.471	0.004	0.004	0.000	0.000	0.000	0.000
272	A	334	ALA	0	0.034	0.015	25.631	0.011	0.011	0.000	0.000	0.000	0.000
273	A	335	MET	0	-0.056	-0.012	26.807	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	336	TRP	0	0.048	0.012	20.506	0.102	0.102	0.000	0.000	0.000	0.000
275	A	337	TYR	0	-0.023	-0.044	22.069	0.095	0.095	0.000	0.000	0.000	0.000
276	A	338	VAL	0	-0.010	-0.004	16.419	0.071	0.071	0.000	0.000	0.000	0.000
277	A	339	SER	0	-0.047	-0.026	17.788	0.286	0.286	0.000	0.000	0.000	0.000
278	A	340	GLY	0	0.052	0.015	19.172	0.026	0.026	0.000	0.000	0.000	0.000
279	A	341	ASN	0	-0.008	-0.032	19.900	-0.161	-0.161	0.000	0.000	0.000	0.000
280	A	342	ARG	1	0.802	0.905	12.638	-3.252	-3.252	0.000	0.000	0.000	0.000
281	A	343	ASP	-1	-0.726	-0.873	18.632	1.132	1.132	0.000	0.000	0.000	0.000
282	A	344	GLU	-1	-0.889	-0.947	18.324	1.557	1.557	0.000	0.000	0.000	0.000
283	A	345	GLU	-1	-0.907	-0.924	21.429	0.703	0.703	0.000	0.000	0.000	0.000
284	A	346	VAL	0	-0.076	-0.034	24.420	-0.085	-0.085	0.000	0.000	0.000	0.000
285	A	347	ILE	0	-0.039	-0.008	20.772	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	348	ASP	-1	-0.787	-0.880	21.909	1.113	1.113	0.000	0.000	0.000	0.000
287	A	349	ARG	1	0.833	0.899	17.082	-1.844	-1.844	0.000	0.000	0.000	0.000
288	A	350	PRO	0	0.061	0.046	17.322	0.151	0.151	0.000	0.000	0.000	0.000
289	A	351	ASN	0	-0.003	-0.011	12.372	0.154	0.154	0.000	0.000	0.000	0.000
290	A	352	ASP	-1	-0.825	-0.885	13.099	3.146	3.146	0.000	0.000	0.000	0.000
291	A	353	TYR	0	-0.024	-0.020	15.270	-0.193	-0.193	0.000	0.000	0.000	0.000
292	A	354	TRP	0	-0.015	-0.031	16.755	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	355	ILE	0	0.035	0.011	20.164	-0.108	-0.108	0.000	0.000	0.000	0.000
294	A	356	GLU	-1	-0.891	-0.932	23.075	0.939	0.939	0.000	0.000	0.000	0.000
295	A	357	ARG	1	0.803	0.915	19.259	-1.823	-1.823	0.000	0.000	0.000	0.000
296	A	358	PRO	0	0.002	-0.017	24.966	-0.078	-0.078	0.000	0.000	0.000	0.000
297	A	359	ARG	1	0.799	0.883	26.766	-0.879	-0.879	0.000	0.000	0.000	0.000
298	A	360	VAL	0	0.054	0.036	24.459	0.004	0.004	0.000	0.000	0.000	0.000
299	A	361	ARG	1	0.786	0.859	26.065	-0.786	-0.786	0.000	0.000	0.000	0.000
300	A	362	GLN	0	-0.054	-0.017	27.316	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	363	HIS	0	-0.002	-0.005	23.994	0.080	0.080	0.000	0.000	0.000	0.000
302	A	364	LEU	0	0.007	0.005	23.972	-0.099	-0.099	0.000	0.000	0.000	0.000
303	A	365	SER	0	-0.017	-0.019	22.680	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	366	PHE	0	-0.027	-0.008	25.244	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	367	GLY	0	0.084	0.059	28.336	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	368	PHE	0	-0.087	-0.074	29.177	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	369	GLY	0	0.080	0.049	33.129	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	370	VAL	0	-0.025	-0.017	36.658	0.014	0.014	0.000	0.000	0.000	0.000
309	A	371	HIS	0	0.015	0.012	34.842	0.010	0.010	0.000	0.000	0.000	0.000
310	A	372	ARG	1	0.847	0.960	30.846	-0.718	-0.718	0.000	0.000	0.000	0.000
311	A	373	CYS	0	0.020	-0.001	30.684	-0.051	-0.051	0.000	0.000	0.000	0.000
312	A	374	VAL	0	0.000	-0.005	33.308	0.004	0.004	0.000	0.000	0.000	0.000
313	A	375	GLY	0	0.060	0.030	34.416	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	376	ASN	0	-0.015	0.006	31.664	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	377	ARG	1	0.966	0.966	32.095	-0.524	-0.524	0.000	0.000	0.000	0.000
316	A	378	LEU	0	0.031	0.032	34.522	0.001	0.001	0.000	0.000	0.000	0.000
317	A	379	ALA	0	0.045	0.027	29.190	0.009	0.009	0.000	0.000	0.000	0.000
318	A	380	GLU	-1	-0.787	-0.885	29.075	0.885	0.885	0.000	0.000	0.000	0.000
319	A	381	LEU	0	-0.044	-0.010	30.608	0.019	0.019	0.000	0.000	0.000	0.000
320	A	382	GLN	0	0.042	0.008	31.189	-0.038	-0.038	0.000	0.000	0.000	0.000
321	A	383	LEU	0	0.009	0.004	25.406	0.009	0.009	0.000	0.000	0.000	0.000
322	A	384	LYS	1	0.934	0.972	28.574	-0.626	-0.626	0.000	0.000	0.000	0.000
323	A	385	ILE	0	-0.006	0.010	30.645	0.000	0.000	0.000	0.000	0.000	0.000
324	A	386	ILE	0	-0.005	-0.003	27.438	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	387	TRP	0	0.030	-0.002	22.217	0.008	0.008	0.000	0.000	0.000	0.000
326	A	388	GLU	-1	-0.866	-0.928	28.315	0.650	0.650	0.000	0.000	0.000	0.000
327	A	389	GLU	-1	-0.828	-0.899	31.686	0.550	0.550	0.000	0.000	0.000	0.000
328	A	390	ILE	0	0.016	0.016	25.640	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	391	LEU	0	-0.042	-0.032	25.508	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	392	ALA	0	-0.049	-0.013	29.199	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	393	ARG	1	0.766	0.863	31.121	-0.594	-0.594	0.000	0.000	0.000	0.000
332	A	394	PHE	0	0.029	0.013	26.839	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	395	PRO	0	-0.008	0.010	26.956	0.085	0.085	0.000	0.000	0.000	0.000
334	A	396	ARG	1	0.823	0.895	21.221	-0.831	-0.831	0.000	0.000	0.000	0.000
335	A	397	LEU	0	0.016	0.009	21.355	-0.072	-0.072	0.000	0.000	0.000	0.000
336	A	398	GLU	-1	-0.862	-0.912	18.524	1.058	1.058	0.000	0.000	0.000	0.000
337	A	399	VAL	0	0.025	0.000	13.991	-0.099	-0.099	0.000	0.000	0.000	0.000
338	A	400	VAL	0	-0.023	-0.007	15.058	0.163	0.163	0.000	0.000	0.000	0.000
339	A	401	GLY	0	0.015	0.011	13.536	-0.187	-0.187	0.000	0.000	0.000	0.000
340	A	402	PRO	0	-0.061	-0.029	9.535	0.324	0.324	0.000	0.000	0.000	0.000
341	A	403	PRO	0	0.013	0.004	10.767	-0.316	-0.316	0.000	0.000	0.000	0.000
342	A	404	ARG	1	0.752	0.858	12.709	-0.637	-0.637	0.000	0.000	0.000	0.000
343	A	405	ARG	1	0.855	0.918	8.839	-4.771	-4.771	0.000	0.000	0.000	0.000
344	A	406	VAL	0	0.051	0.028	15.673	-0.185	-0.185	0.000	0.000	0.000	0.000
345	A	407	TYR	0	-0.018	-0.012	17.507	0.142	0.142	0.000	0.000	0.000	0.000
346	A	408	SER	0	0.030	0.007	18.808	-0.128	-0.128	0.000	0.000	0.000	0.000
347	A	409	SER	0	-0.018	-0.019	18.940	0.155	0.155	0.000	0.000	0.000	0.000
348	A	410	PHE	0	-0.021	-0.009	20.100	0.035	0.035	0.000	0.000	0.000	0.000
349	A	411	VAL	0	0.036	0.008	21.738	0.080	0.080	0.000	0.000	0.000	0.000
350	A	412	LYS	1	0.928	0.986	13.936	-2.834	-2.834	0.000	0.000	0.000	0.000
351	A	413	GLY	0	-0.007	-0.025	18.121	0.053	0.053	0.000	0.000	0.000	0.000
352	A	414	TYR	0	-0.076	-0.058	13.380	0.290	0.290	0.000	0.000	0.000	0.000
353	A	415	GLU	-1	-0.827	-0.893	18.145	0.715	0.715	0.000	0.000	0.000	0.000
354	A	416	GLU	-1	-0.836	-0.911	17.917	0.686	0.686	0.000	0.000	0.000	0.000
355	A	417	LEU	0	-0.035	-0.022	15.338	0.281	0.281	0.000	0.000	0.000	0.000
356	A	418	PRO	0	0.001	0.022	15.756	-0.104	-0.104	0.000	0.000	0.000	0.000
357	A	419	VAL	0	-0.010	-0.007	17.628	0.168	0.168	0.000	0.000	0.000	0.000
358	A	420	VAL	0	0.024	0.030	20.223	-0.127	-0.127	0.000	0.000	0.000	0.000
359	A	421	ILE	0	0.029	0.025	22.650	0.094	0.094	0.000	0.000	0.000	0.000
360	A	422	PRO	0	-0.054	-0.026	23.888	-0.084	-0.084	0.000	0.000	0.000	0.000
361	A	423	THR	0	-0.021	-0.024	26.624	-0.050	-0.050	0.000	0.000	0.000	0.000
362	A	424	ARG	1	0.904	0.940	29.283	-0.430	-0.430	0.000	0.000	0.000	0.000
363	A	425	ASN	-1	-0.938	-0.956	31.994	0.535	0.535	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)