FMO DATABASE

FMODB ID: 5Y44Z

Calculation Name: 5K0Z-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5K0Z

Chain ID: A

ChEMBL ID:

UniProt ID: P00337

Base Structure: ElectronMicroscopy

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4910697.850046
FMO2-HF: Nuclear repulsion	4783698.19301
FMO2-HF: Total energy	-126999.657036
FMO2-MP2: Total energy	-127368.26448

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.
27.237	29.139	-0.02	-0.849	-1.033	-0.001

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 : 0.860 / q_NPA : 0.925

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	LEU	0	0.064	0.040	3.865	-2.209	-0.725	-0.019	-0.776	-0.690	-0.001
5	A	5	GLU	-1	-0.895	-0.952	4.292	-55.208	-54.989	-0.001	-0.039	-0.178	0.000
6	A	6	LYS	1	0.903	0.950	3.562	58.122	58.321	0.000	-0.034	-0.165	0.000
4	A	4	LYS	1	0.968	0.983	6.669	26.440	26.440	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	0.012	6.714	3.124	3.124	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.012	-0.007	9.992	2.464	2.464	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.045	0.020	12.005	-0.655	-0.655	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.003	-0.017	12.057	1.355	1.355	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.014	0.011	14.951	0.764	0.764	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.012	0.009	17.376	0.944	0.944	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.040	-0.018	17.326	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.040	0.013	19.257	0.267	0.267	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.048	-0.020	21.749	-0.250	-0.250	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.008	0.009	23.769	0.656	0.656	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.012	-0.006	25.622	0.069	0.069	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.060	-0.026	29.169	0.068	0.068	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.010	0.022	30.850	0.361	0.361	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.126	-0.088	33.080	0.588	0.588	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.786	0.897	31.058	10.280	10.280	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.018	0.010	34.770	0.314	0.314	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.002	-0.007	35.458	-0.371	-0.371	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.038	-0.013	37.341	0.292	0.292	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	0.001	38.519	-0.178	-0.178	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.001	40.228	0.280	0.280	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.006	-0.010	36.663	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.044	0.021	40.070	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.062	-0.060	42.891	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.003	-0.004	44.330	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.038	0.043	42.042	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.045	0.023	35.578	-0.148	-0.148	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	0.013	40.076	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.047	-0.017	42.120	0.062	0.062	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.018	0.016	36.667	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.031	0.012	36.132	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.030	-0.019	38.395	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.029	-0.030	37.096	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	-0.001	32.777	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.011	0.010	35.768	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.751	0.855	37.983	7.449	7.449	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	-0.003	35.182	0.058	0.058	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.087	-0.035	36.080	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.014	0.006	33.660	0.085	0.085	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.724	-0.843	30.391	-10.032	-10.032	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.863	-0.953	28.523	-11.362	-11.362	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.029	0.001	30.828	0.437	0.437	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.030	-0.011	31.458	-0.370	-0.370	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.004	-0.003	33.235	0.379	0.379	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.016	0.006	34.213	-0.198	-0.198	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.776	-0.894	36.669	-7.613	-7.613	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.009	-0.014	37.649	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.012	37.886	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.952	-0.984	33.531	-9.235	-9.235	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.848	-0.908	32.764	-9.123	-9.123	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.839	0.893	33.127	8.015	8.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.008	33.419	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.991	0.994	24.915	11.971	11.971	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.017	0.004	29.930	-0.360	-0.360	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.780	-0.898	31.730	-8.907	-8.907	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.073	-0.009	26.581	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.032	-0.018	25.099	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.891	-0.939	28.179	-10.072	-10.072	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.012	-0.018	30.632	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.067	-0.046	25.370	-0.325	-0.325	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.043	-0.013	24.740	-0.309	-0.309	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.033	0.025	27.185	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.022	-0.042	25.827	0.250	0.250	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.068	-0.018	25.022	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.025	-0.017	27.377	0.120	0.120	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.034	-0.003	30.048	0.462	0.462	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.005	-0.008	30.096	-0.184	-0.184	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.071	-0.031	29.912	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.000	0.012	21.753	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.928	0.959	24.664	12.295	12.295	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.059	0.041	26.771	0.474	0.474	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.051	-0.040	27.160	-0.570	-0.570	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.008	-0.015	28.954	0.439	0.439	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.852	-0.901	28.709	-11.578	-11.578	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.956	0.960	31.632	9.125	9.125	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.919	-0.954	32.227	-9.692	-9.692	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.021	-0.013	34.247	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.033	0.026	31.302	0.036	0.036	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.011	0.013	29.485	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.007	0.007	32.009	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.021	0.036	32.205	0.205	0.205	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.024	-0.022	32.774	-0.371	-0.371	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.020	-0.003	35.095	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.952	0.986	36.950	8.699	8.699	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.005	0.003	39.413	0.264	0.264	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.009	39.565	-0.249	-0.249	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.029	0.013	41.419	0.240	0.240	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.004	42.913	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.011	-0.008	43.862	0.210	0.210	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.034	-0.008	43.799	0.122	0.122	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.030	0.021	45.794	0.151	0.151	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.052	-0.038	48.689	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.818	0.880	49.425	6.132	6.132	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.035	-0.014	43.004	0.063	0.063	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.007	-0.019	44.515	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.834	-0.901	46.294	-6.950	-6.950	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.031	0.045	49.828	0.119	0.119	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.744	-0.851	52.701	-5.796	-5.796	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.051	-0.036	56.026	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.899	0.940	57.764	5.169	5.169	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.087	0.024	60.451	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.017	0.019	62.146	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.024	-0.003	55.525	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.050	0.030	57.288	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.102	0.056	56.253	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.925	0.955	53.167	5.879	5.879	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.045	0.017	51.795	-0.210	-0.210	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.056	0.038	51.464	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.042	-0.017	51.820	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.005	46.519	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.004	-0.020	47.250	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.869	0.925	48.023	5.886	5.886	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.055	-0.012	42.365	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.014	-0.001	42.897	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.043	-0.005	43.376	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.049	0.028	44.936	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.001	-0.012	38.819	-0.138	-0.138	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.002	-0.005	40.374	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.002	0.007	40.624	-0.169	-0.169	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.890	0.964	37.864	8.315	8.315	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.028	-0.007	34.489	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.022	-0.010	37.051	-0.262	-0.262	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.072	0.042	39.268	0.181	0.181	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.081	-0.063	40.558	0.097	0.097	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.060	0.005	40.857	0.102	0.102	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.004	-0.004	42.521	0.261	0.261	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.011	-0.010	44.264	-0.174	-0.174	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.001	-0.002	45.621	0.166	0.166	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.014	-0.013	46.655	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.008	-0.019	46.228	0.122	0.122	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.008	0.013	49.014	0.060	0.060	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.008	-0.006	50.508	0.150	0.150	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.004	-0.004	54.019	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.064	0.030	52.813	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.779	-0.860	54.998	-5.629	-5.629	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.040	0.015	57.420	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.039	-0.025	51.785	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.013	-0.011	52.768	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.043	0.017	53.975	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.011	0.002	52.631	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.022	0.001	48.696	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.005	0.015	50.889	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.914	0.965	52.999	5.497	5.497	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.004	0.006	49.446	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.047	-0.039	47.973	-0.140	-0.140	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.020	0.013	48.590	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.016	-0.008	46.061	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.010	-0.016	49.617	0.152	0.152	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.998	0.999	52.056	5.440	5.440	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.012	0.005	50.029	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.930	0.987	46.027	6.873	6.873	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.011	48.282	-0.143	-0.143	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.029	0.008	49.656	0.149	0.149	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.043	0.032	50.574	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.001	-0.024	50.212	0.094	0.094	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.047	0.020	52.049	0.059	0.059	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.042	-0.033	55.772	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.033	0.006	51.915	0.105	0.105	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.030	0.008	52.321	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.758	-0.857	54.829	-5.578	-5.578	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.025	0.006	57.546	0.127	0.127	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.011	-0.002	54.396	0.047	0.047	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.885	0.932	55.602	5.757	5.757	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.009	-0.001	58.460	0.071	0.071	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.876	0.942	57.722	5.646	5.646	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.012	-0.007	56.709	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.007	-0.009	59.319	0.045	0.045	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.021	-0.005	62.820	0.113	0.113	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.042	-0.021	60.512	0.055	0.055	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.962	-0.982	61.530	-5.038	-5.038	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.950	0.983	63.077	4.837	4.837	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.020	65.587	0.090	0.090	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.011	0.013	63.821	0.021	0.021	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.042	-0.008	61.958	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.060	0.038	53.256	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.023	-0.014	56.011	0.053	0.053	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.036	-0.034	53.747	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.042	-0.016	56.914	0.031	0.031	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.050	0.004	60.444	0.061	0.061	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.021	-0.003	58.595	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.081	0.035	61.971	0.115	0.115	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.018	-0.021	57.344	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.003	0.017	60.972	0.099	0.099	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.018	-0.019	61.225	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.025	0.005	63.122	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.800	-0.886	62.023	-5.159	-5.159	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.795	0.889	55.881	5.756	5.756	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.031	0.021	60.603	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.869	-0.941	63.387	-4.918	-4.918	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.127	-0.095	66.094	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.010	0.018	63.441	0.024	0.024	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.027	-0.040	65.418	0.094	0.094	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.008	0.017	65.887	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.062	-0.017	65.791	0.082	0.082	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.067	0.020	68.121	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.024	-0.022	70.577	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.036	-0.010	67.268	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.035	-0.002	66.594	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.003	-0.008	65.389	0.031	0.031	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.055	0.022	64.531	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.026	-0.003	64.350	0.067	0.067	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.008	0.003	65.399	0.035	0.035	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.005	0.005	67.667	0.072	0.072	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.003	-0.019	69.814	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.013	0.007	68.407	0.060	0.060	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.025	-0.028	72.220	0.026	0.026	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.957	-0.969	74.228	-4.187	-4.187	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.039	-0.012	73.852	0.058	0.058	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.036	0.019	75.927	0.095	0.095	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.009	0.000	76.979	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.005	0.012	79.141	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.008	0.014	70.809	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.016	-0.018	73.446	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.078	-0.042	74.381	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.904	-0.962	76.302	-4.205	-4.205	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.885	0.931	77.991	3.959	3.959	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.815	-0.902	76.596	-4.228	-4.228	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.037	-0.048	77.551	0.016	0.016	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.850	-0.900	73.316	-4.359	-4.359	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.099	-0.061	73.602	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.055	0.020	68.591	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.896	0.961	70.324	4.541	4.541	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.891	-0.965	69.869	-4.729	-4.729	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.012	0.000	65.644	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.003	-0.007	65.296	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.957	0.984	65.993	4.475	4.475	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.095	0.048	63.954	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.041	0.004	60.849	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.037	-0.010	61.116	-0.112	-0.112	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.869	-0.934	62.051	-5.110	-5.110	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.030	-0.049	59.733	-0.109	-0.109	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.073	-0.036	57.539	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.012	-0.002	57.523	-0.161	-0.161	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.871	-0.905	59.552	-5.269	-5.269	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.023	-0.026	53.429	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.062	-0.021	54.780	-0.109	-0.109	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.856	0.917	56.038	5.201	5.201	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.035	-0.014	56.231	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.835	0.918	48.976	6.534	6.534	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.030	0.032	51.577	-0.154	-0.154	0.000	0.000	0.000	0.000
246	A	246	TYR	0	0.013	-0.017	49.162	0.075	0.075	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.013	0.015	51.544	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.027	0.015	45.175	0.124	0.124	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.086	0.022	42.625	0.051	0.051	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.040	0.035	47.166	-0.042	-0.042	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.001	0.019	48.261	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.051	0.003	45.137	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.010	44.679	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.014	-0.021	46.506	0.025	0.025	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.004	-0.008	44.151	0.025	0.025	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.037	0.028	42.439	-0.081	-0.081	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.761	-0.844	43.939	-7.060	-7.060	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.043	-0.004	46.721	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.031	-0.025	41.842	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.780	-0.863	42.628	-7.474	-7.474	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.042	-0.021	43.645	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.024	0.002	44.722	0.061	0.061	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.001	-0.004	38.287	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.851	0.911	40.233	7.839	7.839	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.015	-0.006	42.935	0.237	0.237	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.007	-0.001	45.673	0.126	0.126	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.011	-0.003	48.442	0.176	0.176	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.828	0.895	47.231	6.851	6.851	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.004	-0.004	52.734	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.019	-0.005	50.233	0.044	0.044	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.025	-0.007	54.941	0.051	0.051	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.007	0.006	52.486	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.032	-0.026	55.143	0.075	0.075	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.028	-0.014	55.301	-0.126	-0.126	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.032	-0.010	57.526	0.088	0.088	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.004	-0.006	60.048	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.946	0.997	63.507	5.068	5.068	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.050	-0.027	65.005	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.035	-0.016	65.171	0.070	0.070	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.038	-0.058	65.655	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.004	0.014	70.030	0.033	0.033	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.035	0.023	67.076	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.889	-0.951	68.503	-4.602	-4.602	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.022	-0.006	66.648	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.886	-0.946	61.507	-5.280	-5.280	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.018	-0.007	61.922	-0.077	-0.077	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.061	-0.014	55.054	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.018	0.012	59.507	0.021	0.021	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.009	0.015	58.656	-0.107	-0.107	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.034	0.017	59.146	0.129	0.129	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.016	0.021	58.581	-0.124	-0.124	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.045	-0.018	55.645	0.091	0.091	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.004	0.010	53.665	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.006	-0.002	49.001	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.010	0.004	48.579	-0.065	-0.065	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.033	0.001	43.705	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.066	-0.024	45.098	-0.130	-0.130	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.028	0.025	47.696	0.042	0.042	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.055	-0.049	49.086	0.067	0.067	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.042	-0.010	52.164	0.020	0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.015	-0.014	54.362	0.122	0.122	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.027	0.006	57.428	-0.084	-0.084	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.007	0.005	59.748	0.077	0.077	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.002	0.000	62.336	0.049	0.049	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.012	0.005	65.102	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.908	0.964	66.926	4.739	4.739	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.009	0.003	68.214	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.931	0.970	72.097	4.436	4.436	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.868	-0.946	74.492	-4.260	-4.260	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.889	-0.941	75.729	-4.368	-4.368	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.773	-0.906	71.000	-4.630	-4.630	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.008	-0.023	70.985	-0.078	-0.078	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.014	-0.008	72.141	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.048	0.029	69.125	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.011	-0.009	66.591	-0.071	-0.071	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.904	0.976	68.708	4.316	4.316	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.969	0.995	70.700	4.600	4.600	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.020	-0.009	66.932	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.003	0.005	65.953	-0.079	-0.079	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.854	-0.934	66.814	-4.671	-4.671	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.106	-0.064	67.212	0.020	0.020	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.022	-0.010	61.651	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.042	0.010	63.133	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.032	-0.020	66.170	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.042	-0.022	62.326	0.035	0.035	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.031	-0.025	60.987	-0.089	-0.089	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.875	0.951	62.848	4.651	4.651	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.920	-0.959	64.739	-5.061	-5.061	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.028	-0.005	58.634	-0.048	-0.048	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.827	0.906	58.895	5.250	5.250	0.000	0.000	0.000	0.000
331	A	331	ASP	-2	-1.747	-1.869	54.714	-11.787	-11.787	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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