FMO DATABASE

FMODB ID: 67L5Z

Calculation Name: 2NOX-F-Xray547

Preferred Name: Tryptophan 2,3-dioxygenase

Target Type: SINGLE PROTEIN

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NOX

Chain ID: F

ChEMBL ID: CHEMBL1914265

UniProt ID: Q1LK00

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3668714.145201
FMO2-HF: Nuclear repulsion	3559092.36075
FMO2-HF: Total energy	-109621.784451
FMO2-MP2: Total energy	-109938.445482

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:35:MET)

Summations of interaction energy for fragment #1(A:35:MET)

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.
-63.993	-62.173	-0.025	-0.729	-1.066	-0.003

Interaction energy analysis for fragmet #1(A:35:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.907

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	37	PHE	0	-0.014	-0.008	3.767	0.879	2.699	-0.025	-0.729	-1.066	-0.003
4	A	38	ALA	0	0.013	0.023	6.101	5.299	5.299	0.000	0.000	0.000	0.000
5	A	39	ARG	1	0.930	0.948	7.869	22.746	22.746	0.000	0.000	0.000	0.000
6	A	40	ASP	-1	-0.927	-0.955	9.287	-27.838	-27.838	0.000	0.000	0.000	0.000
7	A	41	MET	0	-0.012	0.016	10.087	-1.382	-1.382	0.000	0.000	0.000	0.000
8	A	42	SER	0	-0.012	-0.041	9.265	1.229	1.229	0.000	0.000	0.000	0.000
9	A	43	TYR	0	0.003	-0.022	11.405	1.547	1.547	0.000	0.000	0.000	0.000
10	A	44	GLY	0	0.033	0.011	12.212	1.316	1.316	0.000	0.000	0.000	0.000
11	A	45	ASP	-1	-0.820	-0.872	10.433	-26.237	-26.237	0.000	0.000	0.000	0.000
12	A	46	TYR	0	-0.025	-0.024	13.255	1.573	1.573	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.051	-0.022	16.507	1.196	1.196	0.000	0.000	0.000	0.000
14	A	48	GLY	0	0.042	0.032	15.827	0.644	0.644	0.000	0.000	0.000	0.000
15	A	49	LEU	0	-0.031	-0.021	14.456	0.454	0.454	0.000	0.000	0.000	0.000
16	A	50	ASP	-1	-0.879	-0.933	11.104	-23.427	-23.427	0.000	0.000	0.000	0.000
17	A	51	GLN	0	-0.056	-0.010	14.091	0.542	0.542	0.000	0.000	0.000	0.000
18	A	52	ILE	0	-0.029	-0.012	17.280	0.769	0.769	0.000	0.000	0.000	0.000
19	A	53	LEU	0	-0.025	-0.015	16.421	0.783	0.783	0.000	0.000	0.000	0.000
20	A	54	SER	0	-0.021	-0.019	16.127	0.059	0.059	0.000	0.000	0.000	0.000
21	A	55	ALA	0	0.013	0.014	18.275	0.486	0.486	0.000	0.000	0.000	0.000
22	A	56	GLN	0	-0.084	-0.060	21.343	0.256	0.256	0.000	0.000	0.000	0.000
23	A	57	HIS	0	-0.015	-0.012	20.073	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	58	PRO	0	-0.028	-0.019	24.911	0.375	0.375	0.000	0.000	0.000	0.000
25	A	59	LEU	0	-0.031	-0.011	27.635	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	60	SER	0	-0.081	-0.057	30.262	0.237	0.237	0.000	0.000	0.000	0.000
27	A	61	PRO	0	-0.026	-0.020	30.736	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	62	ASP	-1	-0.854	-0.920	32.170	-8.830	-8.830	0.000	0.000	0.000	0.000
29	A	63	HIS	0	-0.024	-0.023	29.765	-0.502	-0.502	0.000	0.000	0.000	0.000
30	A	64	ASN	0	-0.040	-0.028	30.376	-0.421	-0.421	0.000	0.000	0.000	0.000
31	A	65	GLU	-1	-0.736	-0.848	30.309	-9.584	-9.584	0.000	0.000	0.000	0.000
32	A	66	MET	0	0.024	0.016	23.960	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	67	LEU	0	-0.008	0.006	28.528	-0.169	-0.169	0.000	0.000	0.000	0.000
34	A	68	PHE	0	0.024	0.002	30.933	0.092	0.092	0.000	0.000	0.000	0.000
35	A	69	ILE	0	0.015	0.021	26.783	0.105	0.105	0.000	0.000	0.000	0.000
36	A	70	VAL	0	0.047	0.017	25.685	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	71	GLN	0	0.003	0.005	28.394	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	72	HIS	0	-0.043	-0.022	31.586	0.365	0.365	0.000	0.000	0.000	0.000
39	A	73	GLN	0	0.008	-0.004	25.174	-0.188	-0.188	0.000	0.000	0.000	0.000
40	A	74	THR	0	-0.020	-0.032	27.461	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	75	THR	0	-0.015	-0.011	29.288	0.158	0.158	0.000	0.000	0.000	0.000
42	A	76	GLU	-1	-0.764	-0.859	29.823	-9.052	-9.052	0.000	0.000	0.000	0.000
43	A	77	LEU	0	-0.020	-0.001	24.850	0.013	0.013	0.000	0.000	0.000	0.000
44	A	78	TRP	0	0.023	0.004	28.921	0.026	0.026	0.000	0.000	0.000	0.000
45	A	79	MET	0	-0.026	-0.006	32.001	0.319	0.319	0.000	0.000	0.000	0.000
46	A	80	LYS	1	0.983	1.003	25.981	11.273	11.273	0.000	0.000	0.000	0.000
47	A	81	LEU	0	-0.021	-0.007	30.442	0.095	0.095	0.000	0.000	0.000	0.000
48	A	82	MET	0	-0.009	-0.008	32.186	0.277	0.277	0.000	0.000	0.000	0.000
49	A	83	LEU	0	0.003	0.003	34.371	0.259	0.259	0.000	0.000	0.000	0.000
50	A	84	HIS	0	-0.046	-0.007	32.326	0.181	0.181	0.000	0.000	0.000	0.000
51	A	85	GLU	-1	-0.822	-0.917	34.472	-8.828	-8.828	0.000	0.000	0.000	0.000
52	A	86	LEU	0	0.015	0.007	37.270	0.235	0.235	0.000	0.000	0.000	0.000
53	A	87	ARG	1	0.799	0.889	35.581	8.544	8.544	0.000	0.000	0.000	0.000
54	A	88	ALA	0	0.015	0.016	37.674	0.168	0.168	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.017	-0.006	39.722	0.178	0.178	0.000	0.000	0.000	0.000
56	A	90	ARG	1	0.902	0.939	41.917	7.343	7.343	0.000	0.000	0.000	0.000
57	A	91	ASP	-1	-0.865	-0.920	41.481	-7.256	-7.256	0.000	0.000	0.000	0.000
58	A	92	GLY	0	0.002	0.007	43.810	0.112	0.112	0.000	0.000	0.000	0.000
59	A	93	VAL	0	-0.001	0.001	45.512	0.156	0.156	0.000	0.000	0.000	0.000
60	A	94	LYS	1	0.835	0.903	44.255	7.147	7.147	0.000	0.000	0.000	0.000
61	A	95	SER	0	-0.059	-0.048	46.448	0.134	0.134	0.000	0.000	0.000	0.000
62	A	96	ASP	-1	-0.814	-0.882	48.937	-5.882	-5.882	0.000	0.000	0.000	0.000
63	A	97	GLN	0	-0.036	0.010	45.338	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	98	LEU	0	0.039	0.014	46.633	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	99	GLN	0	0.003	-0.008	47.079	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	100	PRO	0	-0.053	-0.038	41.938	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	101	ALA	0	0.079	0.043	42.353	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	102	PHE	0	0.035	0.015	43.805	-0.109	-0.109	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.953	0.978	37.224	8.222	8.222	0.000	0.000	0.000	0.000
70	A	104	MET	0	-0.050	-0.006	38.619	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	105	LEU	0	0.061	0.021	39.913	-0.150	-0.150	0.000	0.000	0.000	0.000
72	A	106	ALA	0	0.008	0.019	41.705	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	107	ARG	1	0.823	0.904	33.618	9.148	9.148	0.000	0.000	0.000	0.000
74	A	108	VAL	0	0.023	0.003	37.849	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	109	SER	0	0.004	-0.002	39.412	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	110	ARG	1	0.841	0.893	37.367	7.688	7.688	0.000	0.000	0.000	0.000
77	A	111	ILE	0	-0.025	-0.011	34.258	-0.168	-0.168	0.000	0.000	0.000	0.000
78	A	112	MET	0	0.005	0.007	36.599	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	113	ASP	-1	-0.800	-0.873	38.937	-7.698	-7.698	0.000	0.000	0.000	0.000
80	A	114	GLN	0	-0.067	-0.023	33.630	-0.210	-0.210	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.002	0.001	34.655	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.003	0.008	37.424	0.076	0.076	0.000	0.000	0.000	0.000
83	A	117	GLN	0	0.000	-0.004	37.460	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	118	ALA	0	0.051	0.017	34.671	0.038	0.038	0.000	0.000	0.000	0.000
85	A	119	TRP	0	0.014	0.015	36.370	-0.123	-0.123	0.000	0.000	0.000	0.000
86	A	120	ASN	0	-0.006	-0.002	38.440	0.264	0.264	0.000	0.000	0.000	0.000
87	A	121	VAL	0	0.007	0.020	32.570	0.058	0.058	0.000	0.000	0.000	0.000
88	A	122	LEU	0	0.050	0.040	35.736	0.043	0.043	0.000	0.000	0.000	0.000
89	A	123	ALA	0	-0.028	-0.012	37.180	0.137	0.137	0.000	0.000	0.000	0.000
90	A	124	THR	0	-0.101	-0.067	36.583	0.152	0.152	0.000	0.000	0.000	0.000
91	A	125	MET	0	-0.006	0.026	35.139	0.056	0.056	0.000	0.000	0.000	0.000
92	A	126	THR	0	-0.047	-0.051	38.497	0.307	0.307	0.000	0.000	0.000	0.000
93	A	127	PRO	0	0.018	0.001	41.105	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	128	PRO	0	-0.046	-0.031	42.725	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.769	-0.858	37.401	-8.258	-8.258	0.000	0.000	0.000	0.000
96	A	130	TYR	0	0.051	0.003	38.098	0.004	0.004	0.000	0.000	0.000	0.000
97	A	131	SER	0	-0.112	-0.060	39.514	0.011	0.011	0.000	0.000	0.000	0.000
98	A	132	ALA	0	0.009	0.015	38.157	0.052	0.052	0.000	0.000	0.000	0.000
99	A	133	MET	0	0.025	0.027	34.119	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	134	ARG	1	0.953	0.979	36.751	7.090	7.090	0.000	0.000	0.000	0.000
101	A	135	PRO	0	-0.067	-0.041	39.014	0.017	0.017	0.000	0.000	0.000	0.000
102	A	136	TYR	0	0.006	0.004	33.823	0.089	0.089	0.000	0.000	0.000	0.000
103	A	137	LEU	0	-0.017	0.006	34.228	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	138	GLY	0	-0.018	-0.003	35.897	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	139	ALA	0	-0.013	-0.020	37.387	0.168	0.168	0.000	0.000	0.000	0.000
106	A	140	SER	0	-0.028	0.004	34.823	0.057	0.057	0.000	0.000	0.000	0.000
107	A	141	SER	0	0.032	0.018	36.904	0.037	0.037	0.000	0.000	0.000	0.000
108	A	142	GLY	0	0.064	0.026	38.213	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	143	PHE	0	-0.088	-0.058	39.360	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	144	GLN	0	-0.020	-0.015	36.413	0.029	0.029	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.038	-0.029	34.987	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	146	TYR	0	0.017	-0.004	30.244	0.191	0.191	0.000	0.000	0.000	0.000
113	A	147	GLN	0	-0.020	-0.020	30.986	0.076	0.076	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.003	-0.014	35.654	0.188	0.188	0.000	0.000	0.000	0.000
115	A	149	ARG	1	0.862	0.940	38.485	7.349	7.349	0.000	0.000	0.000	0.000
116	A	150	GLU	-1	-0.754	-0.875	35.613	-8.365	-8.365	0.000	0.000	0.000	0.000
117	A	151	ILE	0	0.006	0.004	36.834	0.147	0.147	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.758	-0.857	40.760	-6.682	-6.682	0.000	0.000	0.000	0.000
119	A	153	PHE	0	-0.063	-0.027	43.241	0.193	0.193	0.000	0.000	0.000	0.000
120	A	154	ILE	0	0.006	-0.003	39.990	0.147	0.147	0.000	0.000	0.000	0.000
121	A	155	LEU	0	-0.036	-0.016	43.510	0.097	0.097	0.000	0.000	0.000	0.000
122	A	156	GLY	0	0.080	0.046	46.379	0.118	0.118	0.000	0.000	0.000	0.000
123	A	157	ASN	0	-0.050	-0.032	47.316	0.265	0.265	0.000	0.000	0.000	0.000
124	A	158	LYS	1	0.787	0.903	46.499	6.399	6.399	0.000	0.000	0.000	0.000
125	A	159	ASN	0	0.055	0.012	47.916	0.164	0.164	0.000	0.000	0.000	0.000
126	A	160	ALA	0	0.111	0.055	47.564	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	161	ALA	0	-0.055	-0.027	48.171	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	162	MET	0	-0.049	-0.032	44.129	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	163	LEU	0	0.068	0.036	42.857	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	164	ARG	1	0.892	0.947	42.170	6.163	6.163	0.000	0.000	0.000	0.000
131	A	165	PRO	0	-0.027	-0.013	40.483	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	166	HIS	0	0.058	0.025	37.646	-0.348	-0.348	0.000	0.000	0.000	0.000
133	A	167	ALA	0	0.006	0.011	37.909	-0.123	-0.123	0.000	0.000	0.000	0.000
134	A	168	HIS	0	-0.028	-0.003	34.817	0.123	0.123	0.000	0.000	0.000	0.000
135	A	169	ARG	1	0.910	0.955	28.878	9.277	9.277	0.000	0.000	0.000	0.000
136	A	170	PRO	0	0.060	0.031	34.496	0.018	0.018	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.877	-0.928	29.803	-9.749	-9.749	0.000	0.000	0.000	0.000
138	A	172	HIS	0	-0.047	-0.038	30.308	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.009	-0.007	35.325	0.131	0.131	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.855	-0.928	35.047	-8.192	-8.192	0.000	0.000	0.000	0.000
141	A	175	LEU	0	0.002	0.027	32.932	0.134	0.134	0.000	0.000	0.000	0.000
142	A	176	VAL	0	-0.026	-0.017	37.654	0.147	0.147	0.000	0.000	0.000	0.000
143	A	177	GLU	-1	-0.911	-0.969	40.259	-6.664	-6.664	0.000	0.000	0.000	0.000
144	A	178	THR	0	-0.012	-0.021	40.120	0.188	0.188	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.052	-0.014	40.707	0.117	0.117	0.000	0.000	0.000	0.000
146	A	180	LEU	0	-0.052	-0.019	42.660	0.129	0.129	0.000	0.000	0.000	0.000
147	A	181	HIS	0	0.030	0.009	45.432	0.214	0.214	0.000	0.000	0.000	0.000
148	A	182	THR	0	-0.069	-0.036	43.929	0.063	0.063	0.000	0.000	0.000	0.000
149	A	183	PRO	0	0.015	0.027	46.309	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	184	SER	0	-0.039	-0.039	46.719	-0.187	-0.187	0.000	0.000	0.000	0.000
151	A	185	MET	0	-0.018	-0.033	45.008	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	TYR	0	-0.005	-0.030	47.405	0.035	0.035	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.718	-0.818	50.764	-5.983	-5.983	0.000	0.000	0.000	0.000
154	A	188	GLU	-1	-0.852	-0.940	47.939	-6.236	-6.236	0.000	0.000	0.000	0.000
155	A	189	ALA	0	-0.020	-0.001	51.057	0.046	0.046	0.000	0.000	0.000	0.000
156	A	190	ILE	0	0.038	0.025	52.670	0.099	0.099	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.768	0.856	51.623	6.044	6.044	0.000	0.000	0.000	0.000
158	A	192	LEU	0	-0.054	-0.014	51.813	0.060	0.060	0.000	0.000	0.000	0.000
159	A	193	MET	0	-0.010	-0.011	54.993	0.060	0.060	0.000	0.000	0.000	0.000
160	A	194	ALA	0	0.022	0.014	58.214	0.090	0.090	0.000	0.000	0.000	0.000
161	A	195	ARG	1	0.856	0.933	51.836	6.048	6.048	0.000	0.000	0.000	0.000
162	A	196	ARG	1	0.702	0.815	53.913	5.866	5.866	0.000	0.000	0.000	0.000
163	A	197	GLY	0	-0.007	0.009	59.942	0.055	0.055	0.000	0.000	0.000	0.000
164	A	198	PHE	0	0.007	0.010	60.812	0.071	0.071	0.000	0.000	0.000	0.000
165	A	199	GLN	0	-0.016	-0.020	63.531	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	200	ILE	0	-0.028	-0.004	59.755	0.021	0.021	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.802	-0.882	63.144	-4.824	-4.824	0.000	0.000	0.000	0.000
168	A	202	PRO	0	0.008	-0.018	62.133	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.929	-0.967	61.010	-5.024	-5.024	0.000	0.000	0.000	0.000
170	A	204	VAL	0	-0.025	-0.014	58.375	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	205	VAL	0	-0.044	-0.003	57.208	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	206	GLU	-1	-0.886	-0.948	55.529	-5.856	-5.856	0.000	0.000	0.000	0.000
173	A	207	ARG	1	0.804	0.891	52.987	5.921	5.921	0.000	0.000	0.000	0.000
174	A	208	ASP	-1	-0.799	-0.871	53.646	-5.869	-5.869	0.000	0.000	0.000	0.000
175	A	209	TRP	0	-0.001	-0.003	50.226	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.074	-0.058	49.370	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	211	GLN	0	-0.033	-0.025	51.019	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	212	PRO	0	-0.029	-0.003	52.341	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	213	THR	0	0.002	-0.002	51.897	0.095	0.095	0.000	0.000	0.000	0.000
180	A	214	GLN	0	-0.057	-0.039	54.490	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	215	TYR	0	-0.084	-0.067	58.194	0.010	0.010	0.000	0.000	0.000	0.000
182	A	216	ASN	0	-0.019	-0.021	60.652	0.076	0.076	0.000	0.000	0.000	0.000
183	A	217	ALA	0	0.054	0.013	62.516	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	218	SER	0	-0.014	0.016	64.580	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	219	VAL	0	0.033	-0.002	58.308	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	220	GLU	-1	-0.799	-0.901	61.438	-5.023	-5.023	0.000	0.000	0.000	0.000
187	A	221	ALA	0	-0.019	0.004	62.983	0.005	0.005	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.031	0.024	61.755	0.015	0.015	0.000	0.000	0.000	0.000
189	A	223	TRP	0	0.004	-0.021	54.453	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.010	-0.009	61.223	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	225	GLU	-1	-0.934	-0.961	64.501	-4.804	-4.804	0.000	0.000	0.000	0.000
192	A	226	VAL	0	-0.058	-0.033	58.502	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	227	TYR	0	-0.049	-0.085	56.185	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	228	ARG	1	0.812	0.907	62.185	4.743	4.743	0.000	0.000	0.000	0.000
195	A	229	ASN	0	-0.092	-0.036	64.517	0.081	0.081	0.000	0.000	0.000	0.000
196	A	230	PRO	0	0.082	0.052	60.183	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	231	SER	0	-0.057	-0.047	60.062	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	232	ALA	0	-0.033	-0.006	61.695	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	233	HIS	0	-0.002	0.005	60.018	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	234	TRP	0	0.029	0.023	53.494	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.803	-0.891	52.372	-6.160	-6.160	0.000	0.000	0.000	0.000
202	A	236	LEU	0	0.027	0.011	53.400	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	237	TYR	0	0.010	0.010	55.535	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	238	GLU	-1	-0.851	-0.907	49.143	-6.519	-6.519	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.027	-0.021	49.691	-0.127	-0.127	0.000	0.000	0.000	0.000
206	A	240	GLY	0	0.038	0.017	51.443	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.758	-0.837	52.674	-5.842	-5.842	0.000	0.000	0.000	0.000
208	A	242	LYS	1	0.821	0.897	46.182	6.609	6.609	0.000	0.000	0.000	0.000
209	A	243	PHE	0	-0.032	-0.013	48.056	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	244	VAL	0	0.003	0.006	49.840	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	245	ASP	-1	-0.902	-0.946	46.957	-6.638	-6.638	0.000	0.000	0.000	0.000
212	A	246	LEU	0	-0.057	-0.040	43.785	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.738	-0.849	46.293	-6.146	-6.146	0.000	0.000	0.000	0.000
214	A	248	ASP	-1	-0.873	-0.915	48.929	-6.383	-6.383	0.000	0.000	0.000	0.000
215	A	249	ALA	0	0.049	0.022	43.842	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	250	PHE	0	-0.016	-0.017	43.100	-0.145	-0.145	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.892	0.939	45.514	5.962	5.962	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.052	-0.039	45.938	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	253	TRP	0	-0.007	-0.002	38.696	0.044	0.044	0.000	0.000	0.000	0.000
220	A	254	ARG	1	0.866	0.912	43.823	6.671	6.671	0.000	0.000	0.000	0.000
221	A	255	PHE	0	0.020	0.006	46.216	0.018	0.018	0.000	0.000	0.000	0.000
222	A	256	ARG	1	0.810	0.904	41.304	7.481	7.481	0.000	0.000	0.000	0.000
223	A	257	HIS	0	0.050	0.048	41.805	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	258	VAL	0	-0.004	-0.006	43.478	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	259	THR	0	-0.004	-0.016	46.743	0.087	0.087	0.000	0.000	0.000	0.000
226	A	260	THR	0	-0.066	-0.055	40.522	0.010	0.010	0.000	0.000	0.000	0.000
227	A	261	VAL	0	-0.008	-0.001	42.381	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	262	GLU	-1	-0.866	-0.913	44.180	-6.091	-6.091	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.877	0.943	43.352	7.231	7.231	0.000	0.000	0.000	0.000
230	A	264	VAL	0	0.013	0.014	40.720	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	265	ILE	0	-0.090	-0.053	43.516	0.005	0.005	0.000	0.000	0.000	0.000
232	A	266	GLY	0	0.020	0.027	46.190	0.120	0.120	0.000	0.000	0.000	0.000
233	A	267	PHE	0	0.001	-0.016	49.662	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	268	LYS	1	0.852	0.904	47.362	6.553	6.553	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.828	0.906	51.547	5.911	5.911	0.000	0.000	0.000	0.000
236	A	270	GLY	0	0.063	0.040	55.279	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	271	THR	0	0.013	-0.004	57.433	0.060	0.060	0.000	0.000	0.000	0.000
238	A	272	GLY	0	0.078	0.040	56.327	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	273	GLY	0	-0.024	-0.022	54.629	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	274	THR	0	-0.010	-0.015	50.011	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	275	GLU	-1	-0.748	-0.843	47.228	-6.471	-6.471	0.000	0.000	0.000	0.000
242	A	276	GLY	0	0.049	0.026	47.097	0.112	0.112	0.000	0.000	0.000	0.000
243	A	277	VAL	0	0.037	0.014	48.155	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.002	0.002	50.315	0.046	0.046	0.000	0.000	0.000	0.000
245	A	279	TYR	0	-0.042	-0.020	46.410	0.033	0.033	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.021	-0.008	44.779	0.015	0.015	0.000	0.000	0.000	0.000
247	A	281	ARG	1	0.866	0.921	48.857	6.010	6.010	0.000	0.000	0.000	0.000
248	A	282	ARG	1	0.954	0.984	52.270	5.907	5.907	0.000	0.000	0.000	0.000
249	A	283	MET	0	-0.054	-0.021	47.401	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	284	LEU	0	-0.042	-0.017	49.941	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.911	-0.945	52.193	-5.607	-5.607	0.000	0.000	0.000	0.000
252	A	286	VAL	0	-0.096	-0.038	49.965	0.069	0.069	0.000	0.000	0.000	0.000
253	A	287	VAL	0	-0.029	-0.007	52.457	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	288	LEU	0	-0.082	-0.031	47.756	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	289	PHE	0	0.012	-0.004	48.026	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	290	PRO	0	0.012	0.002	54.137	0.061	0.061	0.000	0.000	0.000	0.000
257	A	291	GLU	-1	-0.749	-0.849	57.656	-5.419	-5.419	0.000	0.000	0.000	0.000
258	A	292	LEU	0	-0.004	0.020	54.299	0.061	0.061	0.000	0.000	0.000	0.000
259	A	293	TRP	0	-0.056	-0.045	52.721	0.040	0.040	0.000	0.000	0.000	0.000
260	A	294	LYS	1	0.848	0.944	58.932	5.069	5.069	0.000	0.000	0.000	0.000
261	A	295	LEU	0	0.071	0.040	60.307	0.056	0.056	0.000	0.000	0.000	0.000
262	A	296	ARG	1	0.726	0.842	56.552	5.631	5.631	0.000	0.000	0.000	0.000
263	A	297	THR	0	-0.096	-0.068	62.958	0.026	0.026	0.000	0.000	0.000	0.000
264	A	298	ASP	-1	-0.898	-0.926	66.107	-4.694	-4.694	0.000	0.000	0.000	0.000
265	A	299	LEU	-1	-0.878	-0.909	64.066	-4.652	-4.652	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:MET)