FMO DATABASE

FMODB ID: LQV69

Calculation Name: 1BGP-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: 1BGP

Chain ID: A

ChEMBL ID:

UniProt ID: Q40069

Base Structure: X-ray

Registration Date: 2025-09-02

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4525190.920929
FMO2-HF: Nuclear repulsion	4406129.224153
FMO2-HF: Total energy	-119061.696777
FMO2-MP2: Total energy	-119408.561468

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-86.873	-83.845	8.596	-5.667	-5.957	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.910

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PRO	0	-0.015	0.010	3.794	-1.504	-0.173	0.003	-0.613	-0.721	-0.001
272	A	275	GLU	-1	-0.910	-0.940	2.484	-63.215	-62.270	0.394	-0.486	-0.852	-0.004
273	A	276	GLN	0	-0.019	-0.013	1.972	-39.534	-39.815	7.036	-3.847	-2.909	-0.048
274	A	277	PHE	0	0.003	-0.008	4.571	2.350	2.377	-0.001	-0.002	-0.023	0.000
276	A	279	VAL	0	-0.046	-0.013	2.366	1.525	2.448	1.165	-0.715	-1.374	-0.008
277	A	280	SER	0	0.020	-0.031	5.316	5.699	5.782	-0.001	-0.004	-0.078	0.000
4	A	4	PRO	0	-0.004	0.005	6.191	2.234	2.234	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.008	0.007	8.558	0.525	0.525	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.008	0.011	11.788	0.988	0.988	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.001	-0.029	15.210	0.272	0.272	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.010	0.004	18.257	0.569	0.569	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.010	0.018	15.930	0.380	0.380	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.039	-0.039	14.714	0.125	0.125	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.022	0.011	7.970	0.317	0.317	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.856	-0.933	13.742	-20.269	-20.269	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.001	0.027	16.451	1.362	1.362	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.015	-0.041	19.205	1.151	1.151	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.013	0.002	19.517	0.694	0.694	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.005	-0.014	21.396	0.284	0.284	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.007	-0.003	24.683	0.365	0.365	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.099	-0.060	24.558	0.505	0.505	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.049	0.031	21.869	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.859	0.921	21.151	11.251	11.251	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.041	0.020	21.023	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.786	-0.901	14.533	-21.603	-21.603	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.023	0.001	18.588	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.006	-0.001	20.459	0.280	0.280	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.017	0.000	19.298	0.521	0.521	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.777	0.853	12.485	22.140	22.140	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.915	-0.966	19.477	-12.879	-12.879	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.040	-0.021	22.940	0.527	0.527	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.008	-0.008	19.169	0.439	0.439	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.004	0.003	19.023	0.607	0.607	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.792	-0.870	22.433	-10.407	-10.407	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.051	-0.023	25.113	0.481	0.481	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.011	0.001	21.208	0.382	0.382	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.821	0.892	24.366	11.079	11.079	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.803	0.914	26.340	10.821	10.821	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.865	-0.942	27.652	-10.984	-10.984	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.067	0.035	22.317	-0.344	-0.344	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.016	-0.016	23.604	-0.543	-0.543	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.032	-0.019	23.941	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.046	0.027	19.345	-0.282	-0.282	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.042	0.012	19.876	-0.601	-0.601	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.067	-0.032	21.319	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.010	-0.001	20.432	0.195	0.195	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.020	0.019	14.557	-0.297	-0.297	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.838	0.917	18.404	12.055	12.055	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.001	0.000	20.909	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.021	0.012	15.420	-0.981	-0.981	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.000	-0.006	17.649	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.020	-0.032	18.939	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.804	-0.921	21.655	-13.333	-13.333	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.114	0.010	18.047	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.006	-0.006	17.614	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.021	-0.016	21.863	0.540	0.540	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.042	-0.025	25.459	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.006	-0.017	21.933	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.748	-0.888	20.803	-12.440	-12.440	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.047	0.010	23.784	0.697	0.697	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.016	0.024	25.529	0.643	0.643	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.003	0.015	25.505	0.534	0.534	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.029	-0.021	25.157	0.173	0.173	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.090	-0.029	28.913	0.380	0.380	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.891	-0.969	32.312	-8.614	-8.614	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.027	-0.007	35.426	0.103	0.103	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.053	-0.037	31.327	0.147	0.147	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.033	0.028	33.405	0.060	0.060	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.112	-0.076	29.867	-0.589	-0.589	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.073	0.048	30.409	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.088	-0.049	31.290	0.161	0.161	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.062	0.037	33.418	0.173	0.173	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.899	-0.939	34.122	-8.695	-8.695	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.031	-0.023	36.258	0.082	0.082	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.040	-0.015	38.388	0.255	0.255	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.023	-0.001	34.227	0.034	0.034	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.035	0.026	34.075	0.039	0.039	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.022	-0.001	33.659	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.020	-0.010	30.066	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.002	-0.006	28.964	-0.484	-0.484	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.013	0.021	30.436	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.015	0.010	25.221	-0.316	-0.316	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.936	0.969	26.372	12.157	12.157	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.072	0.028	29.007	-0.228	-0.228	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.011	-0.002	28.811	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.029	0.013	24.973	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.050	0.021	26.647	-0.213	-0.213	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.782	0.882	28.911	9.844	9.844	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.041	0.015	25.785	0.036	0.036	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.024	0.007	23.569	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.013	-0.014	26.075	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.778	-0.867	28.882	-10.134	-10.134	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.019	-0.009	22.617	0.046	0.046	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.789	0.874	26.418	10.227	10.227	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.828	-0.900	27.759	-9.785	-9.785	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.779	0.870	27.741	11.434	11.434	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.025	0.014	23.087	0.053	0.053	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.867	-0.909	27.463	-9.571	-9.571	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.913	0.943	30.641	9.907	9.907	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.818	-0.876	26.362	-11.089	-11.089	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.878	0.947	29.336	10.129	10.129	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.056	0.027	32.208	0.307	0.307	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.012	-0.005	30.558	-0.366	-0.366	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.030	-0.016	25.943	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.003	-0.004	22.382	-0.298	-0.298	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.006	-0.007	23.079	0.286	0.286	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.016	-0.020	23.482	-0.411	-0.411	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.008	-0.023	22.017	-0.338	-0.338	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.722	-0.818	19.068	-17.535	-17.535	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.021	-0.002	18.724	-0.877	-0.877	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.037	-0.011	19.884	-0.418	-0.418	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.020	0.019	15.004	-0.574	-0.574	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.019	-0.008	14.859	-1.330	-1.330	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.054	0.020	16.041	-0.558	-0.558	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.028	0.007	15.749	0.196	0.196	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.789	0.892	10.712	23.632	23.632	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.762	-0.890	13.226	-20.439	-20.439	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.041	-0.027	15.680	0.899	0.899	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.039	0.001	11.180	0.691	0.691	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.009	0.013	11.630	0.278	0.278	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.041	-0.024	13.895	0.792	0.792	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.066	-0.037	16.379	1.214	1.214	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.003	0.000	15.721	0.408	0.408	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.005	0.009	12.335	-0.552	-0.552	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.056	-0.024	6.776	0.058	0.058	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.779	-0.876	8.511	-25.113	-25.113	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.001	-0.006	5.754	-5.614	-5.614	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.873	0.933	6.948	35.439	35.439	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.036	0.006	8.822	-2.391	-2.391	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.020	0.006	10.308	1.444	1.444	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.051	-0.025	13.207	0.765	0.765	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.048	0.003	16.972	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.732	0.852	14.767	20.146	20.146	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.841	0.942	21.437	11.955	11.955	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.720	-0.845	25.096	-12.607	-12.607	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.033	0.021	27.196	0.596	0.596	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.838	0.887	29.103	9.217	9.217	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.028	-0.016	30.885	0.336	0.336	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.013	0.005	31.543	-0.173	-0.173	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.041	0.037	29.566	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.027	-0.047	31.657	0.338	0.338	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.053	-0.008	32.820	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.014	0.018	33.616	0.024	0.024	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.777	-0.837	29.634	-10.277	-10.277	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.004	-0.004	28.832	-0.328	-0.328	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.050	-0.035	29.098	-0.244	-0.244	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.085	-0.045	30.026	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.735	-0.837	24.876	-12.309	-12.309	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.009	0.012	23.684	-0.683	-0.683	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.016	0.002	21.315	0.444	0.444	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.037	0.025	24.631	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.008	0.005	25.817	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.019	-0.015	26.894	-0.198	-0.198	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.035	-0.008	25.655	0.371	0.371	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.035	0.023	25.986	-0.520	-0.520	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.037	0.003	21.073	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.033	-0.008	23.101	-0.324	-0.324	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.017	-0.023	25.275	0.101	0.101	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.013	-0.008	21.103	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.009	0.004	18.579	-0.588	-0.588	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.014	0.007	20.918	-0.276	-0.276	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.042	-0.013	22.468	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.010	-0.008	16.178	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.033	0.032	18.437	-0.528	-0.528	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.778	0.872	19.625	12.174	12.174	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.032	-0.020	19.222	0.297	0.297	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.007	0.012	16.463	-0.575	-0.575	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.067	-0.035	12.762	-1.671	-1.671	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.815	-0.931	11.554	-23.520	-23.520	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.020	-0.016	14.594	-0.171	-0.171	0.000	0.000	0.000	0.000
168	A	170	THR	0	0.009	0.002	9.286	0.469	0.469	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.742	-0.811	10.032	-29.140	-29.140	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.005	0.013	11.992	0.206	0.206	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.006	0.014	13.728	0.658	0.658	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.011	0.003	8.041	-0.356	-0.356	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.001	-0.022	11.442	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.039	-0.022	13.271	1.254	1.254	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.035	0.026	13.590	1.045	1.045	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.004	-0.008	14.629	0.170	0.170	0.000	0.000	0.000	0.000
177	A	179	HIS	1	0.785	0.857	15.690	16.384	16.384	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.007	0.026	15.210	0.676	0.676	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.001	0.015	17.781	0.648	0.648	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.026	0.005	20.288	0.055	0.055	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.094	-0.050	23.547	0.363	0.363	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.024	0.018	26.432	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.005	-0.009	28.304	0.101	0.101	0.000	0.000	0.000	0.000
184	A	186	CYS	0	0.019	0.024	31.821	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.041	-0.008	34.045	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.052	-0.025	28.837	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	189	PHE	0	0.031	-0.001	29.895	-0.255	-0.255	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.819	-0.908	31.805	-8.336	-8.336	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.855	-0.933	34.567	-8.526	-8.526	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.737	0.853	28.235	11.015	11.015	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.063	-0.018	34.459	0.052	0.052	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.014	0.000	37.380	0.301	0.301	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.033	0.012	39.597	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.946	0.954	40.683	7.690	7.690	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.003	-0.002	37.331	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.731	-0.818	31.277	-10.096	-10.096	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.030	-0.014	34.340	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.023	-0.037	29.444	-0.145	-0.145	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.012	0.007	30.601	-0.263	-0.263	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.022	0.019	30.656	0.467	0.467	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.023	-0.006	32.586	0.074	0.074	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.037	0.027	33.565	0.262	0.262	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.072	0.039	28.124	0.214	0.214	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.028	0.011	32.805	0.104	0.104	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.028	-0.024	35.383	0.264	0.264	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.953	0.980	30.212	10.419	10.419	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.010	0.015	30.975	0.101	0.101	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.911	0.973	35.063	8.136	8.136	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.892	0.953	38.108	7.806	7.806	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.022	-0.015	33.764	0.045	0.045	0.000	0.000	0.000	0.000
211	A	214	PRO	0	-0.007	-0.010	38.402	0.031	0.031	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.006	0.007	41.655	0.159	0.159	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.813	0.913	38.709	8.066	8.066	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.040	0.017	39.695	0.204	0.204	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.080	-0.049	38.957	0.174	0.174	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.864	-0.920	38.158	-8.671	-8.671	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.872	0.928	35.657	8.326	8.326	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.946	0.967	30.826	9.805	9.805	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.028	-0.014	29.696	0.183	0.183	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.000	0.000	26.153	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.049	-0.019	22.011	0.287	0.287	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.710	-0.830	20.126	-15.363	-15.363	0.000	0.000	0.000	0.000
223	A	226	VAL	0	-0.103	-0.069	23.032	0.579	0.579	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.742	0.843	23.162	13.050	13.050	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.016	-0.030	19.733	0.632	0.632	0.000	0.000	0.000	0.000
226	A	229	PRO	0	-0.008	-0.007	21.563	-0.435	-0.435	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.051	-0.030	22.295	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.003	0.010	17.730	0.039	0.039	0.000	0.000	0.000	0.000
229	A	232	PHE	0	-0.010	-0.005	11.102	0.027	0.027	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.774	-0.885	14.261	-18.429	-18.429	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.003	-0.015	13.993	0.102	0.102	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.807	0.900	15.474	17.432	17.432	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.056	0.014	16.582	0.307	0.307	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.025	-0.045	13.101	0.240	0.240	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.012	0.007	18.279	0.685	0.685	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.757	-0.871	21.037	-12.962	-12.962	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.052	-0.015	19.112	0.734	0.734	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.024	0.020	20.941	0.586	0.586	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.105	-0.058	23.623	0.975	0.975	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.824	0.914	25.986	10.765	10.765	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.838	-0.926	26.187	-10.640	-10.640	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.065	0.043	24.207	-0.237	-0.237	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.015	0.000	24.872	0.572	0.572	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.041	-0.028	23.737	0.679	0.679	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.020	0.011	26.193	-0.094	-0.094	0.000	0.000	0.000	0.000
246	A	249	SER	0	0.010	-0.003	22.599	-0.188	-0.188	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.758	-0.814	21.428	-15.041	-15.041	0.000	0.000	0.000	0.000
248	A	251	GLN	0	0.003	-0.013	22.103	-0.346	-0.346	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.806	-0.910	24.676	-12.200	-12.200	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.009	0.005	17.812	-0.171	-0.171	0.000	0.000	0.000	0.000
251	A	254	PHE	0	-0.018	-0.001	20.460	-0.397	-0.397	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.059	-0.029	22.396	0.461	0.461	0.000	0.000	0.000	0.000
253	A	256	ASN	0	0.002	0.000	22.895	0.091	0.091	0.000	0.000	0.000	0.000
254	A	257	ALA	0	0.026	-0.001	22.458	-0.588	-0.588	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.030	-0.007	18.963	-0.407	-0.407	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.009	-0.015	17.642	-0.666	-0.666	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.868	0.944	17.624	12.211	12.211	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.028	0.005	17.587	-0.412	-0.412	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.026	-0.001	12.309	-0.867	-0.867	0.000	0.000	0.000	0.000
260	A	263	VAL	0	0.003	0.008	14.232	-1.003	-1.003	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.837	-0.915	16.689	-14.507	-14.507	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.916	0.953	8.179	30.898	30.898	0.000	0.000	0.000	0.000
263	A	266	PHE	0	-0.019	-0.009	9.186	-1.152	-1.152	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.001	0.005	13.510	0.078	0.078	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.079	-0.040	16.111	0.355	0.355	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.022	-0.024	10.812	0.263	0.263	0.000	0.000	0.000	0.000
267	A	270	GLN	0	0.056	0.020	11.824	-0.067	-0.067	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.028	-0.020	6.554	1.287	1.287	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.824	-0.890	6.938	-35.169	-35.169	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.033	-0.002	7.240	-3.701	-3.701	0.000	0.000	0.000	0.000
271	A	274	PHE	0	0.016	-0.012	7.096	-2.858	-2.858	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.044	0.013	5.069	3.751	3.751	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.027	-0.008	8.365	4.032	4.032	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.031	0.023	8.523	2.593	2.593	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.828	0.916	8.403	29.229	29.229	0.000	0.000	0.000	0.000
281	A	284	MET	0	0.020	0.019	11.072	2.208	2.208	0.000	0.000	0.000	0.000
282	A	285	GLY	0	0.046	0.004	12.962	1.734	1.734	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.058	-0.070	11.088	1.734	1.734	0.000	0.000	0.000	0.000
284	A	287	MET	0	-0.021	0.007	15.472	0.720	0.720	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.808	0.887	17.745	13.872	13.872	0.000	0.000	0.000	0.000
286	A	289	VAL	0	-0.008	0.022	17.800	0.517	0.517	0.000	0.000	0.000	0.000
287	A	290	ARG	1	0.819	0.924	20.774	12.204	12.204	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.059	0.012	21.076	-0.501	-0.501	0.000	0.000	0.000	0.000
289	A	292	SER	0	-0.031	-0.039	23.641	0.399	0.399	0.000	0.000	0.000	0.000
290	A	293	ASP	-1	-0.860	-0.915	26.400	-10.412	-10.412	0.000	0.000	0.000	0.000
291	A	294	GLN	0	-0.038	-0.011	24.934	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.026	0.006	28.378	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.808	-0.876	29.235	-9.559	-9.559	0.000	0.000	0.000	0.000
294	A	297	VAL	0	0.031	0.018	26.932	-0.488	-0.488	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.753	0.870	28.775	11.469	11.469	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.946	0.961	30.946	8.565	8.565	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.041	0.015	32.715	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.050	0.041	30.312	-0.208	-0.208	0.000	0.000	0.000	0.000
299	A	303	VAL	0	-0.036	-0.016	32.964	0.239	0.239	0.000	0.000	0.000	0.000
300	A	304	ARG	1	0.926	0.980	33.671	8.643	8.643	0.000	0.000	0.000	0.000
301	A	305	ASN	0	-0.053	-0.037	33.127	0.321	0.321	0.000	0.000	0.000	0.000
302	A	306	PRO	0	0.007	0.007	36.539	0.099	0.099	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.042	0.004	40.390	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	308	PRO	0	-0.075	-0.036	41.619	-0.067	-0.067	0.000	0.000	0.000	0.000
305	A	309	GLY	-1	-0.915	-0.941	38.934	-8.325	-8.325	0.000	0.000	0.000	0.000

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