FMO DATABASE

FMODB ID: ZLL1N

Calculation Name: 4BLK-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | calcium ion

Ligand 3-letter code: HEM | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BLK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UR19

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4689652.953368
FMO2-HF: Nuclear repulsion	4567473.088434
FMO2-HF: Total energy	-122179.864934
FMO2-MP2: Total energy	-122533.875928

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:2: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.
-255.895	-250.196	14.322	-10.316	-9.707	-0.12

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.753 / q_NPA : 0.872

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	CYS	0	-0.042	0.004	3.748	-0.932	0.830	0.007	-0.793	-0.975	-0.002
8	A	9	THR	0	-0.037	-0.039	4.147	-4.669	-4.427	-0.001	-0.074	-0.167	0.000
9	A	10	THR	0	0.036	0.007	2.849	7.120	8.597	0.093	-0.617	-0.953	-0.004
10	A	11	ALA	0	-0.011	-0.009	1.750	-52.075	-53.212	11.783	-6.582	-4.064	-0.088
11	A	12	ASN	0	-0.009	-0.018	2.691	-20.788	-17.686	0.574	-1.882	-1.795	-0.020
12	A	13	ALA	0	0.042	0.001	2.458	-1.558	-0.612	1.712	-0.988	-1.671	-0.005
13	A	14	ALA	0	0.010	0.010	3.322	5.004	4.311	0.154	0.620	-0.082	-0.001
4	A	5	ALA	0	0.004	-0.008	5.878	2.228	2.228	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.816	-0.919	9.212	-27.905	-27.905	0.000	0.000	0.000	0.000
6	A	7	GLY	0	-0.043	-0.018	9.480	1.459	1.459	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.766	0.872	8.437	22.501	22.501	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.000	-0.006	5.591	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.024	-0.002	6.643	2.179	2.179	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.041	0.016	9.562	1.731	1.731	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.003	0.005	6.482	1.129	1.129	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.010	-0.006	11.049	1.506	1.506	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.009	0.017	13.900	1.258	1.258	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.012	-0.005	13.394	0.995	0.995	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.796	-0.859	15.607	-19.081	-19.081	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.750	-0.855	17.552	-13.227	-13.227	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.013	0.006	18.280	0.716	0.716	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.020	-0.005	18.475	1.159	1.159	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.971	-0.978	21.252	-12.650	-12.650	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.082	-0.056	22.932	0.973	0.973	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.038	0.001	23.389	0.352	0.352	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.054	-0.046	21.377	0.296	0.296	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.882	-0.927	25.608	-10.386	-10.386	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.009	0.016	24.727	0.208	0.208	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.075	-0.041	21.957	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.048	-0.023	23.844	0.269	0.269	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.110	-0.022	23.681	0.484	0.484	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.044	0.007	28.369	0.417	0.417	0.000	0.000	0.000	0.000
35	A	37	GLU	0	-0.022	-0.036	30.409	-0.206	-0.206	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.807	-0.906	27.876	-10.386	-10.386	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.041	0.012	25.038	-0.322	-0.322	0.000	0.000	0.000	0.000
38	A	40	HIS	1	0.873	0.938	27.264	9.905	9.905	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.847	-0.925	30.232	-9.481	-9.481	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.020	-0.015	24.878	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.043	-0.008	25.797	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.882	0.954	27.324	8.779	8.779	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.018	0.008	26.704	0.181	0.181	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.044	-0.033	23.529	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.011	-0.023	26.346	0.021	0.021	0.000	0.000	0.000	0.000
46	A	48	HIS	1	0.828	0.894	29.426	9.390	9.390	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.772	-0.877	25.927	-11.386	-11.386	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.009	0.006	26.404	0.187	0.187	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.045	-0.026	28.141	0.109	0.109	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.065	0.039	31.333	0.367	0.367	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.039	-0.026	30.377	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.012	-0.019	32.488	0.203	0.203	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.050	-0.017	34.382	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.054	-0.015	36.170	0.184	0.184	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.022	-0.032	38.570	0.166	0.166	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.015	0.011	35.263	0.048	0.048	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.033	0.001	33.385	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.004	-0.005	29.140	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.016	-0.001	27.576	-0.400	-0.400	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.001	0.009	23.275	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.845	-0.949	23.556	-11.584	-11.584	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.038	0.010	24.985	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.069	-0.046	26.003	0.158	0.158	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.015	0.002	28.705	0.228	0.228	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.026	-0.021	25.711	0.152	0.152	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.079	-0.043	27.406	0.073	0.073	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.033	-0.022	29.729	0.326	0.326	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.777	-0.868	32.371	-8.951	-8.951	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.055	-0.038	34.172	0.225	0.225	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.057	-0.025	36.812	0.290	0.290	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.701	-0.850	33.183	-9.281	-9.281	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.032	-0.002	36.763	0.038	0.038	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.069	-0.028	37.920	0.232	0.232	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.003	0.019	36.451	0.195	0.195	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.009	0.004	40.430	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.065	0.034	38.722	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.060	-0.041	35.282	-0.336	-0.336	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.034	0.020	37.719	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.011	-0.012	38.185	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.043	-0.007	32.065	-0.191	-0.191	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.870	-0.944	33.324	-8.544	-8.544	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.875	-0.921	34.402	-8.385	-8.385	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.061	0.031	27.693	-0.251	-0.251	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.012	-0.007	29.530	-0.402	-0.402	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.080	-0.040	30.112	-0.270	-0.270	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.024	0.011	29.555	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.026	-0.008	25.203	-0.534	-0.534	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.840	0.922	25.566	9.134	9.134	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.037	-0.020	26.653	-0.240	-0.240	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.021	0.001	21.871	-0.374	-0.374	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.011	-0.009	21.901	-0.584	-0.584	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.036	-0.011	22.801	-0.194	-0.194	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.807	0.909	20.622	14.273	14.273	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.080	-0.049	17.266	-1.133	-1.133	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.035	-0.019	15.422	1.020	1.020	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.039	-0.023	14.221	-1.370	-1.370	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.059	0.032	16.981	0.633	0.633	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.028	0.010	20.136	-0.316	-0.316	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.051	0.031	22.359	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.794	-0.887	16.543	-17.843	-17.843	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.010	-0.006	18.457	-0.511	-0.511	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.039	0.033	19.724	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.009	-0.020	19.789	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.041	-0.015	13.391	-0.496	-0.496	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.040	0.022	18.018	-0.200	-0.200	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.035	0.012	20.868	0.278	0.278	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.050	-0.026	18.082	0.184	0.184	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.008	-0.007	16.641	-0.249	-0.249	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.047	0.045	19.229	0.221	0.221	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.024	-0.027	22.641	0.420	0.420	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.111	-0.073	19.333	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.060	0.024	21.281	-0.645	-0.645	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.019	0.003	25.776	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.007	0.002	26.823	0.382	0.382	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.027	0.027	24.641	0.066	0.066	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.075	-0.048	21.510	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.815	0.900	12.549	22.017	22.017	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.013	0.013	18.729	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.055	-0.026	16.177	-0.838	-0.838	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.043	0.018	12.841	0.928	0.928	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.003	-0.008	13.377	-1.492	-1.492	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.000	0.009	10.136	0.705	0.705	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.009	-0.019	13.761	-0.569	-0.569	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.781	0.870	15.764	16.586	16.586	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.063	-0.023	19.426	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.872	-0.936	22.129	-12.967	-12.967	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.024	0.009	24.300	0.244	0.244	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.036	-0.022	27.549	0.199	0.199	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.068	-0.047	30.243	0.360	0.360	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.015	0.011	32.005	-0.253	-0.253	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.009	-0.011	32.947	0.018	0.018	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.065	-0.032	34.455	0.215	0.215	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.764	-0.878	37.452	-7.726	-7.726	0.000	0.000	0.000	0.000
134	A	137	HIS	0	-0.122	-0.082	40.033	0.050	0.050	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.016	0.013	35.534	0.059	0.059	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.006	0.004	34.890	-0.171	-0.171	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.019	-0.011	36.494	0.206	0.206	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.833	-0.932	39.035	-7.648	-7.648	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.038	-0.015	41.295	0.040	0.040	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.043	-0.017	42.873	0.156	0.156	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.878	-0.910	42.920	-7.152	-7.152	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.027	-0.011	45.581	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	146	VAL	0	0.059	0.021	43.386	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.848	-0.921	43.426	-6.926	-6.926	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.057	-0.027	43.798	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	149	ILE	0	0.016	0.007	39.048	-0.177	-0.177	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.014	-0.017	39.237	-0.274	-0.274	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.005	0.009	39.707	-0.159	-0.159	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.757	0.858	35.136	8.562	8.562	0.000	0.000	0.000	0.000
150	A	153	MET	0	0.005	-0.003	32.728	-0.254	-0.254	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.013	0.015	35.099	-0.273	-0.273	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.855	-0.890	36.543	-8.505	-8.505	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.010	-0.006	32.545	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.003	0.012	31.855	-0.380	-0.380	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.058	-0.043	28.687	-0.339	-0.339	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.018	-0.036	33.502	0.361	0.361	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.069	0.013	35.576	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.023	0.006	34.183	0.011	0.011	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.795	-0.860	30.162	-10.567	-10.567	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.032	0.022	32.372	-0.225	-0.225	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.012	-0.001	34.799	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	165	TRP	0	-0.096	-0.080	30.290	-0.258	-0.258	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.030	0.013	28.042	-0.252	-0.252	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.009	0.014	31.078	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.030	0.021	30.555	0.158	0.158	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.043	-0.042	29.975	0.080	0.080	0.000	0.000	0.000	0.000
167	A	170	HIS	1	0.813	0.884	31.194	8.810	8.810	0.000	0.000	0.000	0.000
168	A	171	SER	0	0.045	0.044	32.824	0.080	0.080	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.064	-0.025	27.934	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.027	-0.020	31.666	-0.206	-0.206	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.031	0.018	34.349	0.184	0.184	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.038	-0.015	37.322	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.799	-0.896	38.010	-8.100	-8.100	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.823	0.898	40.152	7.903	7.903	0.000	0.000	0.000	0.000
175	A	178	VAL	0	-0.030	0.003	42.170	0.088	0.088	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.671	-0.787	44.796	-6.333	-6.333	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.048	-0.027	45.600	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.115	-0.087	46.681	0.031	0.031	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.052	-0.020	46.322	0.055	0.055	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.043	0.037	41.632	-0.108	-0.108	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.063	0.041	39.017	0.058	0.058	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.067	-0.048	39.879	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	186	PRO	0	-0.003	0.000	38.341	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.010	-0.007	36.606	0.233	0.233	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.863	-0.935	36.853	-8.681	-8.681	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.014	-0.063	39.952	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.097	-0.054	35.464	0.115	0.115	0.000	0.000	0.000	0.000
188	A	191	PRO	0	0.089	0.050	34.607	-0.318	-0.318	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.030	-0.019	32.028	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.065	-0.052	30.479	-0.400	-0.400	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.015	0.018	27.355	0.054	0.054	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.791	-0.882	29.986	-9.406	-9.406	0.000	0.000	0.000	0.000
193	A	196	SER	0	0.024	-0.005	32.675	0.037	0.037	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.028	-0.022	35.669	0.208	0.208	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.054	0.032	36.531	0.282	0.282	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.013	0.004	33.978	0.180	0.180	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.033	-0.009	39.448	0.231	0.231	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.750	-0.833	41.769	-7.526	-7.526	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.029	0.006	41.318	0.220	0.220	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.038	-0.022	43.957	0.026	0.026	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.015	-0.002	45.816	0.199	0.199	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.882	0.953	48.286	5.919	5.919	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.030	0.024	50.783	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.760	0.853	51.646	6.251	6.251	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.038	-0.014	50.403	0.161	0.161	0.000	0.000	0.000	0.000
206	A	209	PHE	0	0.028	0.015	50.959	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.028	-0.006	47.252	0.110	0.110	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.047	0.020	50.105	0.031	0.031	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.095	-0.056	51.074	0.161	0.161	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.024	-0.013	52.411	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.942	-0.988	53.802	-5.682	-5.682	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.054	-0.011	48.769	0.038	0.038	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.877	0.942	48.408	6.499	6.499	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.035	0.014	46.021	-0.131	-0.131	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.813	-0.904	45.663	-6.840	-6.840	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.068	-0.045	47.761	0.153	0.153	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.004	0.001	48.882	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.067	0.038	47.188	-0.107	-0.107	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.043	-0.010	46.458	0.202	0.202	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.001	-0.012	44.902	0.152	0.152	0.000	0.000	0.000	0.000
221	A	224	GLN	0	0.020	0.013	48.036	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.049	0.013	46.058	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	226	GLU	0	-0.061	-0.040	42.627	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.003	0.006	42.404	0.207	0.207	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.804	0.877	43.216	6.710	6.710	0.000	0.000	0.000	0.000
226	A	229	LEU	0	0.028	0.025	39.808	0.151	0.151	0.000	0.000	0.000	0.000
227	A	230	GLN	0	-0.017	-0.017	44.040	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.043	0.014	41.073	0.070	0.070	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.786	-0.895	39.862	-8.168	-8.168	0.000	0.000	0.000	0.000
230	A	233	HIS	0	-0.014	0.005	42.330	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.001	0.005	45.840	0.111	0.111	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.021	0.012	39.608	0.029	0.029	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.029	0.042	42.899	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.729	0.831	44.016	6.871	6.871	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.828	-0.896	45.569	-6.733	-6.733	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.012	-0.019	45.782	-0.156	-0.156	0.000	0.000	0.000	0.000
237	A	240	GLN	0	-0.103	-0.053	43.393	-0.197	-0.197	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.043	-0.050	40.064	-0.182	-0.182	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.019	0.029	41.381	-0.181	-0.181	0.000	0.000	0.000	0.000
240	A	243	CYS	0	-0.067	-0.007	43.093	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.759	-0.854	35.401	-9.128	-9.128	0.000	0.000	0.000	0.000
242	A	245	TRP	0	0.030	0.011	38.279	-0.298	-0.298	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.006	-0.016	39.221	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.092	-0.049	37.777	-0.135	-0.135	0.000	0.000	0.000	0.000
245	A	248	MET	0	-0.018	-0.001	32.214	-0.257	-0.257	0.000	0.000	0.000	0.000
246	A	249	VAL	0	0.009	0.011	35.741	-0.188	-0.188	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.039	-0.035	36.661	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.039	-0.008	33.068	-0.371	-0.371	0.000	0.000	0.000	0.000
249	A	252	GLN	0	0.023	0.002	28.462	0.174	0.174	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.011	0.002	27.940	-0.335	-0.335	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.775	0.879	28.047	8.739	8.739	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.053	0.022	29.391	-0.230	-0.230	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.019	-0.007	24.886	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.039	-0.031	23.851	-0.863	-0.863	0.000	0.000	0.000	0.000
255	A	258	ARG	1	0.863	0.948	25.365	11.344	11.344	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.072	0.053	25.938	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.026	0.012	21.405	-0.193	-0.193	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.017	-0.014	22.631	-0.417	-0.417	0.000	0.000	0.000	0.000
259	A	262	THR	0	-0.020	-0.035	23.905	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	263	MET	0	0.037	0.028	23.419	0.312	0.312	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.062	-0.017	19.253	-0.196	-0.196	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.789	0.872	21.733	10.558	10.558	0.000	0.000	0.000	0.000
263	A	266	MET	0	0.012	0.023	24.618	0.327	0.327	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.021	0.017	20.865	0.154	0.154	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.055	-0.036	18.939	-0.706	-0.706	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.018	0.024	22.981	0.201	0.201	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.017	0.021	26.078	-0.105	-0.105	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.035	-0.018	21.663	-0.501	-0.501	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.801	-0.868	22.043	-13.612	-13.612	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.949	0.978	17.816	15.791	15.791	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.119	-0.083	17.455	-0.939	-0.939	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.816	0.890	17.870	13.358	13.358	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.015	0.035	15.513	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.048	-0.029	8.718	-0.930	-0.930	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.855	-0.903	11.249	-23.449	-23.449	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.027	-0.015	9.887	1.047	1.047	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.883	-0.910	6.258	-43.692	-43.692	0.000	0.000	0.000	0.000
278	A	282	ILE	0	0.009	0.007	6.996	0.510	0.510	0.000	0.000	0.000	0.000
279	A	283	ILE	0	-0.001	0.021	10.584	1.326	1.326	0.000	0.000	0.000	0.000
280	A	284	PRO	0	0.064	0.035	14.175	-0.860	-0.860	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.036	-0.029	15.520	0.172	0.172	0.000	0.000	0.000	0.000
282	A	286	PRO	0	0.016	0.022	17.686	0.228	0.228	0.000	0.000	0.000	0.000
283	A	287	PRO	0	0.004	0.016	21.405	0.007	0.007	0.000	0.000	0.000	0.000
284	A	288	ALA	0	0.009	-0.002	24.405	0.124	0.124	0.000	0.000	0.000	0.000
285	A	289	LEU	0	0.020	0.005	26.568	0.107	0.107	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.031	-0.005	29.769	0.114	0.114	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.021	0.015	32.712	0.149	0.149	0.000	0.000	0.000	0.000
288	A	292	ALA	0	-0.018	-0.019	35.112	-0.208	-0.208	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.030	0.034	37.144	0.123	0.123	0.000	0.000	0.000	0.000
290	A	294	HIS	1	0.791	0.888	38.746	8.063	8.063	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.022	0.018	42.355	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	296	PRO	0	0.078	0.030	44.674	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.025	0.018	46.141	0.122	0.122	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.004	-0.007	48.748	0.066	0.066	0.000	0.000	0.000	0.000
295	A	299	PHE	0	-0.058	-0.020	49.034	0.125	0.125	0.000	0.000	0.000	0.000
296	A	300	SER	0	-0.026	-0.023	50.889	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	LEU	0	0.045	0.001	48.892	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.077	-0.046	51.300	0.037	0.037	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.786	-0.857	51.299	-6.007	-6.007	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.012	-0.003	47.509	-0.088	-0.088	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.848	-0.913	49.828	-6.096	-6.096	0.000	0.000	0.000	0.000
302	A	306	GLN	0	0.003	-0.005	48.535	-0.181	-0.181	0.000	0.000	0.000	0.000
303	A	307	ALA	0	0.019	0.020	47.452	0.129	0.129	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.011	0.006	47.385	0.112	0.112	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.890	-0.959	46.568	-6.695	-6.695	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.081	-0.057	44.364	-0.092	-0.092	0.000	0.000	0.000	0.000
307	A	312	PRO	0	0.009	0.026	47.491	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	313	PHE	0	0.060	0.010	43.644	-0.166	-0.166	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.018	0.000	41.876	0.124	0.124	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.018	-0.018	44.908	0.045	0.045	0.000	0.000	0.000	0.000
311	A	316	LEU	0	-0.011	0.002	41.572	-0.151	-0.151	0.000	0.000	0.000	0.000
312	A	317	THR	0	-0.037	-0.020	43.948	0.243	0.243	0.000	0.000	0.000	0.000
313	A	318	ALA	0	0.004	0.016	45.358	-0.125	-0.125	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.819	-0.902	43.469	-7.566	-7.566	0.000	0.000	0.000	0.000
315	A	320	PRO	0	-0.074	-0.038	46.038	0.186	0.186	0.000	0.000	0.000	0.000
316	A	321	GLY	0	0.004	-0.001	49.123	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.040	-0.027	51.874	0.024	0.024	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.023	0.008	51.007	-0.102	-0.102	0.000	0.000	0.000	0.000
319	A	324	THR	0	-0.055	-0.025	48.046	0.043	0.043	0.000	0.000	0.000	0.000
320	A	325	SER	0	-0.033	-0.013	47.974	0.047	0.047	0.000	0.000	0.000	0.000
321	A	326	VAL	0	-0.014	0.004	41.658	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	327	PRO	0	-0.036	-0.012	40.783	0.134	0.134	0.000	0.000	0.000	0.000
323	A	328	PRO	0	0.020	0.007	41.167	-0.129	-0.129	0.000	0.000	0.000	0.000
324	A	329	VAL	0	-0.024	-0.030	34.855	-0.127	-0.127	0.000	0.000	0.000	0.000
325	A	330	PRO	0	-0.088	-0.039	35.867	0.141	0.141	0.000	0.000	0.000	0.000
326	A	331	GLY	-1	-0.843	-0.889	35.960	-8.522	-8.522	0.000	0.000	0.000	0.000

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