FMO DATABASE

FMODB ID: YNMM2

Calculation Name: 2I15-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I15

Chain ID: A

ChEMBL ID:

UniProt ID: P75364

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-913846.885764
FMO2-HF: Nuclear repulsion	863798.215262
FMO2-HF: Total energy	-50048.670502
FMO2-MP2: Total energy	-50193.634354

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
1.745	3.88	0.04	-0.999	-1.175	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.201 / q_NPA : 0.042

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].
4	A	2	LYS	1	0.867	1.070	3.186	0.129	0.630	0.053	-0.217	-0.337	0.001
5	A	3	PRO	0	0.110	-0.076	3.806	-1.022	0.524	-0.010	-0.780	-0.756	0.004
6	A	4	GLN	0	0.158	0.047	5.981	0.119	0.189	-0.002	-0.001	-0.067	0.000
7	A	4	GLN	0	-0.076	0.113	9.337	0.008	0.008	0.000	0.000	0.000	0.000
8	A	5	LEU	0	0.150	-0.107	6.325	0.231	0.231	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.119	0.101	5.091	0.039	0.039	0.000	0.000	0.000	0.000
10	A	6	LEU	0	0.068	-0.102	5.805	0.570	0.570	0.000	0.000	0.000	0.000
11	A	6	LEU	0	-0.115	0.070	5.240	-0.265	-0.247	-0.001	-0.001	-0.015	0.000
12	A	7	ALA	0	0.145	-0.053	6.404	0.364	0.364	0.000	0.000	0.000	0.000
13	A	7	ALA	0	-0.058	0.103	10.250	0.018	0.018	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.115	-0.108	9.996	0.143	0.143	0.000	0.000	0.000	0.000
15	A	8	LEU	0	-0.101	0.121	10.901	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	9	LYS	0	0.175	-0.074	9.536	0.197	0.197	0.000	0.000	0.000	0.000
17	A	9	LYS	1	0.800	1.043	7.701	1.121	1.121	0.000	0.000	0.000	0.000
18	A	10	GLN	0	0.041	-0.100	10.290	0.167	0.167	0.000	0.000	0.000	0.000
19	A	10	GLN	0	-0.116	0.077	10.194	0.017	0.017	0.000	0.000	0.000	0.000
20	A	11	PHE	0	0.102	-0.057	11.866	0.091	0.091	0.000	0.000	0.000	0.000
21	A	11	PHE	0	-0.084	0.081	14.449	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	12	VAL	0	0.106	-0.061	14.645	0.044	0.044	0.000	0.000	0.000	0.000
23	A	12	VAL	0	-0.052	0.097	14.292	0.005	0.005	0.000	0.000	0.000	0.000
24	A	13	GLN	0	0.117	-0.069	14.342	0.089	0.089	0.000	0.000	0.000	0.000
25	A	13	GLN	0	-0.124	0.051	12.093	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	14	THR	0	0.103	-0.050	15.663	0.058	0.058	0.000	0.000	0.000	0.000
27	A	14	THR	0	-0.080	0.030	15.405	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	15	GLU	0	0.061	-0.113	17.628	0.036	0.036	0.000	0.000	0.000	0.000
29	A	15	GLU	-1	-0.992	-0.856	18.796	-0.335	-0.335	0.000	0.000	0.000	0.000
30	A	16	PHE	0	0.092	-0.103	19.166	0.030	0.030	0.000	0.000	0.000	0.000
31	A	16	PHE	0	-0.120	0.070	18.969	0.013	0.013	0.000	0.000	0.000	0.000
32	A	17	GLU	0	0.045	-0.124	20.006	0.040	0.040	0.000	0.000	0.000	0.000
33	A	17	GLU	-1	-1.037	-0.854	17.622	-0.414	-0.414	0.000	0.000	0.000	0.000
34	A	18	LYS	0	0.019	-0.085	21.601	0.021	0.021	0.000	0.000	0.000	0.000
35	A	18	LYS	1	0.749	1.019	21.748	0.293	0.293	0.000	0.000	0.000	0.000
36	A	19	VAL	0	-0.027	-0.108	23.935	0.004	0.004	0.000	0.000	0.000	0.000
37	A	19	VAL	0	-0.039	0.096	24.476	0.004	0.004	0.000	0.000	0.000	0.000
38	A	20	ASP	0	0.173	-0.082	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	20	ASP	-1	-0.939	-0.809	30.323	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	21	PHE	0	0.128	-0.066	26.459	0.003	0.003	0.000	0.000	0.000	0.000
41	A	21	PHE	0	-0.080	0.067	24.906	0.003	0.003	0.000	0.000	0.000	0.000
42	A	22	GLU	0	0.106	-0.116	27.354	0.006	0.006	0.000	0.000	0.000	0.000
43	A	22	GLU	-1	-0.892	-0.753	31.604	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	23	THR	0	0.035	-0.087	30.585	0.012	0.012	0.000	0.000	0.000	0.000
45	A	23	THR	0	-0.058	0.033	30.706	0.001	0.001	0.000	0.000	0.000	0.000
46	A	24	PHE	0	0.059	-0.094	26.637	0.009	0.009	0.000	0.000	0.000	0.000
47	A	24	PHE	0	-0.064	0.093	22.867	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	25	ARG	0	0.082	-0.095	27.561	0.006	0.006	0.000	0.000	0.000	0.000
49	A	25	ARG	1	0.728	0.989	28.125	0.044	0.044	0.000	0.000	0.000	0.000
50	A	26	GLN	0	0.053	-0.070	28.460	0.012	0.012	0.000	0.000	0.000	0.000
51	A	26	GLN	0	-0.107	0.054	32.614	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	27	ASN	0	0.102	-0.043	30.307	0.011	0.011	0.000	0.000	0.000	0.000
53	A	27	ASN	0	-0.082	0.072	29.333	0.006	0.006	0.000	0.000	0.000	0.000
54	A	28	PHE	0	0.180	-0.035	26.795	0.005	0.005	0.000	0.000	0.000	0.000
55	A	28	PHE	0	-0.109	0.079	23.513	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	29	ASN	0	0.100	-0.068	27.930	0.009	0.009	0.000	0.000	0.000	0.000
57	A	29	ASN	0	-0.136	0.036	29.242	0.002	0.002	0.000	0.000	0.000	0.000
58	A	30	ARG	0	0.095	-0.044	30.448	0.010	0.010	0.000	0.000	0.000	0.000
59	A	30	ARG	1	0.855	1.016	32.787	0.044	0.044	0.000	0.000	0.000	0.000
60	A	31	CYS	0	0.050	-0.118	29.314	0.006	0.006	0.000	0.000	0.000	0.000
61	A	31	CYS	0	-0.122	0.058	28.622	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	32	LEU	0	0.172	-0.027	28.880	0.004	0.004	0.000	0.000	0.000	0.000
63	A	32	LEU	0	-0.172	0.053	26.898	0.001	0.001	0.000	0.000	0.000	0.000
64	A	33	GLU	0	0.125	-0.106	29.540	0.009	0.009	0.000	0.000	0.000	0.000
65	A	33	GLU	-1	-1.077	-0.873	33.865	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	34	ARG	0	0.039	-0.121	32.751	0.006	0.006	0.000	0.000	0.000	0.000
67	A	34	ARG	1	0.770	1.026	32.724	0.023	0.023	0.000	0.000	0.000	0.000
68	A	35	GLU	0	0.269	-0.031	29.779	0.001	0.001	0.000	0.000	0.000	0.000
69	A	35	GLU	-1	-0.982	-0.830	27.954	0.013	0.013	0.000	0.000	0.000	0.000
70	A	36	GLN	0	-0.060	-0.117	31.290	0.007	0.007	0.000	0.000	0.000	0.000
71	A	36	GLN	0	-0.158	0.044	28.578	0.008	0.008	0.000	0.000	0.000	0.000
72	A	37	SER	0	0.074	-0.095	32.451	0.007	0.007	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.032	0.097	35.573	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	38	THR	0	-0.095	-0.094	35.294	0.000	0.000	0.000	0.000	0.000	0.000
75	A	38	THR	0	-0.073	0.036	34.199	0.004	0.004	0.000	0.000	0.000	0.000
76	A	39	LEU	0	0.168	-0.088	36.529	0.003	0.003	0.000	0.000	0.000	0.000
77	A	39	LEU	0	-0.118	0.096	40.201	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	40	LEU	0	0.087	-0.116	39.093	0.002	0.002	0.000	0.000	0.000	0.000
79	A	40	LEU	0	-0.125	0.115	39.712	0.000	0.000	0.000	0.000	0.000	0.000
80	A	41	ILE	0	0.208	-0.066	35.898	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	41	ILE	0	-0.088	0.092	33.496	0.001	0.001	0.000	0.000	0.000	0.000
82	A	42	TYR	0	-0.025	-0.096	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	42	TYR	0	-0.074	0.066	38.439	0.001	0.001	0.000	0.000	0.000	0.000
84	A	43	GLU	0	0.156	-0.095	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	43	GLU	-1	-1.038	-0.889	39.450	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	44	ASP	0	-0.081	-0.153	34.782	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	44	ASP	-1	-0.894	-0.825	33.538	0.005	0.005	0.000	0.000	0.000	0.000
88	A	45	ASP	0	-0.078	-0.077	32.225	0.001	0.001	0.000	0.000	0.000	0.000
89	A	45	ASP	-1	-1.033	-0.935	30.597	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	46	ASP	0	0.216	-0.044	30.021	0.000	0.000	0.000	0.000	0.000	0.000
91	A	46	ASP	-1	-0.922	-0.829	30.771	0.022	0.022	0.000	0.000	0.000	0.000
92	A	47	TYR	0	-0.072	-0.134	28.821	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	47	TYR	0	-0.145	0.022	29.458	0.002	0.002	0.000	0.000	0.000	0.000
94	A	48	ASP	0	0.073	-0.139	25.609	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	48	ASP	-1	-0.991	-0.820	25.423	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	49	ASP	0	-0.032	-0.182	23.934	0.003	0.003	0.000	0.000	0.000	0.000
97	A	49	ASP	-1	-0.769	-0.737	26.457	0.039	0.039	0.000	0.000	0.000	0.000
98	A	50	GLN	0	0.074	-0.085	23.141	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	50	GLN	0	-0.091	0.102	22.142	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	51	SER	0	0.185	-0.048	23.948	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	51	SER	0	-0.069	0.048	25.108	0.006	0.006	0.000	0.000	0.000	0.000
102	A	52	PHE	0	0.046	-0.129	25.438	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	52	PHE	0	-0.098	0.079	25.545	0.004	0.004	0.000	0.000	0.000	0.000
104	A	53	PHE	0	0.063	-0.086	26.799	0.000	0.000	0.000	0.000	0.000	0.000
105	A	53	PHE	0	-0.069	0.109	27.107	0.008	0.008	0.000	0.000	0.000	0.000
106	A	54	LEU	0	0.218	-0.084	28.240	0.000	0.000	0.000	0.000	0.000	0.000
107	A	54	LEU	0	-0.132	0.142	28.449	0.001	0.001	0.000	0.000	0.000	0.000
108	A	55	LYS	0	0.158	-0.076	29.903	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	55	LYS	1	0.718	0.997	29.334	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	56	PRO	0	-0.168	-0.171	30.757	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	57	MET	0	0.194	0.039	32.776	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	57	MET	0	-0.047	0.150	32.628	0.001	0.001	0.000	0.000	0.000	0.000
113	A	58	LEU	0	0.134	-0.076	34.212	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	58	LEU	0	-0.158	0.079	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	59	SER	0	0.022	-0.095	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	59	SER	0	-0.062	0.049	36.854	0.000	0.000	0.000	0.000	0.000	0.000
117	A	60	ASP	0	0.012	-0.096	37.242	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	60	ASP	-1	-1.021	-0.877	36.606	0.064	0.064	0.000	0.000	0.000	0.000
119	A	61	ALA	0	0.137	-0.116	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	61	ALA	0	-0.009	0.141	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	62	PHE	0	0.091	-0.104	39.976	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	62	PHE	0	-0.129	0.063	39.791	0.000	0.000	0.000	0.000	0.000	0.000
123	A	63	PHE	0	0.046	-0.119	42.132	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	63	PHE	0	-0.088	0.105	42.655	0.001	0.001	0.000	0.000	0.000	0.000
125	A	64	ILE	0	0.030	-0.093	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	64	ILE	0	-0.044	0.121	41.227	0.000	0.000	0.000	0.000	0.000	0.000
127	A	65	SER	0	0.132	-0.057	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	65	SER	0	-0.056	0.051	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	66	SER	0	0.056	-0.068	45.547	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	66	SER	0	-0.101	0.038	46.909	0.000	0.000	0.000	0.000	0.000	0.000
131	A	67	GLU	0	0.020	-0.141	47.564	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	67	GLU	-1	-1.026	-0.858	47.848	0.030	0.030	0.000	0.000	0.000	0.000
133	A	68	VAL	0	0.043	-0.113	48.318	0.000	0.000	0.000	0.000	0.000	0.000
134	A	68	VAL	0	-0.080	0.108	47.326	0.000	0.000	0.000	0.000	0.000	0.000
135	A	69	VAL	0	0.075	-0.096	49.929	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	69	VAL	0	-0.077	0.100	49.219	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	70	LYS	0	0.015	-0.084	51.772	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	70	LYS	1	0.814	1.041	51.804	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	71	GLN	0	0.143	-0.077	54.052	0.002	0.002	0.000	0.000	0.000	0.000
140	A	71	GLN	0	-0.121	0.098	55.544	0.001	0.001	0.000	0.000	0.000	0.000
141	A	72	LEU	0	0.007	-0.064	56.721	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	72	LEU	0	-0.143	0.020	56.770	0.000	0.000	0.000	0.000	0.000	0.000
143	A	73	ASP	0	0.081	-0.152	58.171	0.001	0.001	0.000	0.000	0.000	0.000
144	A	73	ASP	-1	-0.978	-0.806	58.380	0.018	0.018	0.000	0.000	0.000	0.000
145	A	74	LEU	0	-0.068	-0.181	60.135	0.000	0.000	0.000	0.000	0.000	0.000
146	A	74	LEU	0	0.055	0.047	61.835	0.000	0.000	0.000	0.000	0.000	0.000
147	A	82	PRO	0	0.004	-0.030	63.731	0.000	0.000	0.000	0.000	0.000	0.000
148	A	83	LYS	0	0.067	0.084	63.267	0.001	0.001	0.000	0.000	0.000	0.000
149	A	83	LYS	1	0.813	0.970	64.411	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	84	GLY	0	0.175	-0.009	60.424	0.000	0.000	0.000	0.000	0.000	0.000
151	A	85	ASP	0	0.003	0.014	61.088	0.001	0.001	0.000	0.000	0.000	0.000
152	A	85	ASP	-1	-0.910	-0.815	60.852	0.005	0.005	0.000	0.000	0.000	0.000
153	A	86	VAL	0	0.183	-0.071	58.601	0.001	0.001	0.000	0.000	0.000	0.000
154	A	86	VAL	0	-0.095	0.091	57.780	0.000	0.000	0.000	0.000	0.000	0.000
155	A	87	LYS	0	0.056	-0.133	57.168	0.001	0.001	0.000	0.000	0.000	0.000
156	A	87	LYS	1	0.820	1.093	58.116	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	88	SER	0	0.088	-0.061	56.431	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	88	SER	0	-0.038	0.037	58.089	0.000	0.000	0.000	0.000	0.000	0.000
159	A	89	CYS	0	0.098	-0.117	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	89	CYS	0	-0.093	0.113	54.638	0.001	0.001	0.000	0.000	0.000	0.000
161	A	90	CYS	0	0.059	-0.115	52.481	0.001	0.001	0.000	0.000	0.000	0.000
162	A	90	CYS	0	-0.129	0.071	53.422	0.000	0.000	0.000	0.000	0.000	0.000
163	A	91	GLN	0	0.081	-0.087	51.826	0.000	0.000	0.000	0.000	0.000	0.000
164	A	91	GLN	0	-0.101	0.103	53.638	0.001	0.001	0.000	0.000	0.000	0.000
165	A	92	SER	0	0.058	-0.098	51.349	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	92	SER	0	0.001	0.097	51.233	0.000	0.000	0.000	0.000	0.000	0.000
167	A	93	PHE	0	0.144	-0.076	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	93	PHE	0	-0.151	0.085	44.998	0.000	0.000	0.000	0.000	0.000	0.000
169	A	94	TYR	0	0.059	-0.087	46.886	0.000	0.000	0.000	0.000	0.000	0.000
170	A	94	TYR	0	-0.125	0.047	48.083	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	95	GLU	0	0.002	-0.140	47.047	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	95	GLU	-1	-0.963	-0.830	49.714	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	96	ALA	0	0.112	-0.092	45.421	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	96	ALA	0	-0.048	0.123	44.683	0.001	0.001	0.000	0.000	0.000	0.000
175	A	97	LEU	0	0.057	-0.104	42.619	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	97	LEU	0	-0.128	0.104	41.627	0.000	0.000	0.000	0.000	0.000	0.000
177	A	98	THR	0	0.010	-0.074	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	98	THR	0	-0.003	0.087	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	99	LEU	0	0.153	-0.152	40.589	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	99	LEU	0	0.009	0.193	37.697	0.000	0.000	0.000	0.000	0.000	0.000
181	A	100	PHE	0	0.113	-0.097	38.671	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	100	PHE	0	-0.070	0.106	36.552	0.001	0.001	0.000	0.000	0.000	0.000
183	A	101	ILE	0	0.090	-0.126	39.634	0.000	0.000	0.000	0.000	0.000	0.000
184	A	101	ILE	0	-0.141	0.101	43.418	0.000	0.000	0.000	0.000	0.000	0.000
185	A	102	SER	0	0.007	-0.097	41.862	0.001	0.001	0.000	0.000	0.000	0.000
186	A	102	SER	0	0.017	0.089	41.266	0.000	0.000	0.000	0.000	0.000	0.000
187	A	103	ALA	0	0.164	-0.070	37.169	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	103	ALA	0	-0.002	0.170	36.171	0.000	0.000	0.000	0.000	0.000	0.000
189	A	104	LEU	0	0.041	-0.076	37.775	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	104	LEU	0	-0.116	0.088	37.990	0.001	0.001	0.000	0.000	0.000	0.000
191	A	105	ALA	0	0.082	-0.079	39.191	0.001	0.001	0.000	0.000	0.000	0.000
192	A	105	ALA	0	-0.055	0.090	42.313	0.000	0.000	0.000	0.000	0.000	0.000
193	A	106	ILE	0	0.026	-0.133	38.063	0.000	0.000	0.000	0.000	0.000	0.000
194	A	106	ILE	0	-0.036	0.107	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	107	THR	0	0.016	-0.082	35.844	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	107	THR	0	-0.096	0.035	34.199	0.000	0.000	0.000	0.000	0.000	0.000
197	A	108	LYS	0	0.022	-0.091	36.665	0.000	0.000	0.000	0.000	0.000	0.000
198	A	108	LYS	1	0.765	1.017	39.709	0.004	0.004	0.000	0.000	0.000	0.000
199	A	109	GLY	0	0.012	-0.097	39.146	0.001	0.001	0.000	0.000	0.000	0.000
200	A	110	VAL	0	0.038	-0.005	40.549	0.000	0.000	0.000	0.000	0.000	0.000
201	A	110	VAL	0	-0.135	0.058	43.122	0.001	0.001	0.000	0.000	0.000	0.000
202	A	111	ASP	0	0.161	-0.074	43.458	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	111	ASP	-1	-1.081	-0.877	47.516	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	112	VAL	0	0.111	-0.119	44.516	0.004	0.004	0.000	0.000	0.000	0.000
205	A	112	VAL	0	0.000	0.153	42.565	0.000	0.000	0.000	0.000	0.000	0.000
206	A	113	GLY	0	0.026	-0.091	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	114	ARG	0	0.134	0.012	48.784	0.002	0.002	0.000	0.000	0.000	0.000
208	A	114	ARG	1	0.854	1.059	49.155	0.018	0.018	0.000	0.000	0.000	0.000
209	A	115	TYR	0	0.041	-0.084	46.124	0.003	0.003	0.000	0.000	0.000	0.000
210	A	115	TYR	0	-0.062	0.091	43.026	0.000	0.000	0.000	0.000	0.000	0.000
211	A	116	HIS	0	0.082	-0.110	47.634	0.003	0.003	0.000	0.000	0.000	0.000
212	A	116	HIS	0	-0.106	0.092	44.677	0.002	0.002	0.000	0.000	0.000	0.000
213	A	117	GLN	0	0.193	-0.054	48.838	0.002	0.002	0.000	0.000	0.000	0.000
214	A	117	GLN	0	-0.161	0.070	52.233	0.000	0.000	0.000	0.000	0.000	0.000
215	A	118	GLN	0	0.058	-0.101	51.265	0.001	0.001	0.000	0.000	0.000	0.000
216	A	118	GLN	0	-0.142	0.056	49.327	0.000	0.000	0.000	0.000	0.000	0.000
217	A	119	LEU	0	0.069	-0.144	49.602	0.002	0.002	0.000	0.000	0.000	0.000
218	A	119	LEU	0	-0.079	0.130	47.335	0.000	0.000	0.000	0.000	0.000	0.000
219	A	120	GLY	0	0.014	-0.101	50.723	0.002	0.002	0.000	0.000	0.000	0.000
220	A	121	LYS	0	0.130	0.068	53.742	0.001	0.001	0.000	0.000	0.000	0.000
221	A	121	LYS	1	0.818	1.031	55.887	0.004	0.004	0.000	0.000	0.000	0.000
222	A	122	ARG	0	0.076	-0.076	53.701	0.001	0.001	0.000	0.000	0.000	0.000
223	A	122	ARG	1	0.820	1.028	49.269	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	123	PHE	0	-0.006	-0.092	53.606	0.001	0.001	0.000	0.000	0.000	0.000
225	A	123	PHE	0	-0.058	0.084	50.103	0.001	0.001	0.000	0.000	0.000	0.000
226	A	124	GLY	0	-0.002	-0.135	54.911	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	125	VAL	0	0.036	-0.005	53.637	0.001	0.001	0.000	0.000	0.000	0.000
228	A	125	VAL	0	-0.059	0.097	51.849	0.000	0.000	0.000	0.000	0.000	0.000
229	A	126	LEU	0	0.144	-0.109	55.149	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	126	LEU	0	-0.105	0.113	55.684	0.000	0.000	0.000	0.000	0.000	0.000
231	A	127	THR	0	0.056	-0.074	51.923	0.000	0.000	0.000	0.000	0.000	0.000
232	A	127	THR	0	-0.105	0.039	51.137	0.000	0.000	0.000	0.000	0.000	0.000
233	A	128	VAL	0	0.085	-0.086	49.526	0.000	0.000	0.000	0.000	0.000	0.000
234	A	128	VAL	0	-0.056	0.127	48.033	0.000	0.000	0.000	0.000	0.000	0.000
235	A	129	TYR	0	-0.067	-0.096	50.864	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	129	TYR	0	0.076	0.030	45.765	-0.001	-0.001	0.000	0.000	0.000	0.000

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