FMO DATABASE

FMODB ID: 4LVJN

Calculation Name: 3K1H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1H

Chain ID: A

ChEMBL ID:

UniProt ID: O25709

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-919763.440369
FMO2-HF: Nuclear repulsion	873735.423093
FMO2-HF: Total energy	-46028.017276
FMO2-MP2: Total energy	-46160.303291

3D Structure

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:33:PHE)

Summations of interaction energy for fragment #1(A:33:PHE)

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.
-8.615	-3.658	1.814	-3.031	-3.741	-0.019

Interaction energy analysis for fragmet #1(A:33:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.134 / q_NPA : 0.043

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	34	SER	0	-0.035	0.090	4.337	0.162	0.497	0.001	-0.166	-0.171	0.000
5	A	35	ARG	0	-0.009	-0.114	3.806	-1.707	0.648	-0.020	-1.351	-0.984	0.006
6	A	35	ARG	1	0.734	0.996	4.592	2.561	2.599	-0.001	-0.004	-0.033	0.000
7	A	36	ASP	0	0.118	-0.076	6.712	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	36	ASP	-1	-0.945	-0.815	9.607	-0.958	-0.958	0.000	0.000	0.000	0.000
9	A	37	MET	0	0.027	-0.139	10.426	0.047	0.047	0.000	0.000	0.000	0.000
10	A	37	MET	0	-0.123	0.111	9.479	0.037	0.037	0.000	0.000	0.000	0.000
11	A	38	LYS	0	0.159	-0.038	12.768	0.086	0.086	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.727	0.970	15.109	0.520	0.520	0.000	0.000	0.000	0.000
13	A	39	ASN	0	0.093	-0.038	15.639	0.065	0.065	0.000	0.000	0.000	0.000
14	A	39	ASN	0	-0.090	0.023	18.660	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	40	ILE	0	0.168	-0.082	17.389	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.031	0.154	20.829	0.000	0.000	0.000	0.000	0.000	0.000
17	A	41	ASN	0	0.083	-0.070	19.250	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	41	ASN	0	-0.120	0.044	19.891	0.012	0.012	0.000	0.000	0.000	0.000
19	A	42	GLU	0	0.084	-0.117	15.128	0.016	0.016	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.896	-0.776	14.057	-0.710	-0.710	0.000	0.000	0.000	0.000
21	A	43	SER	0	0.017	-0.085	14.637	-0.116	-0.116	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.008	0.073	16.165	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.102	-0.086	15.684	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	44	VAL	0	-0.082	0.119	19.868	0.007	0.007	0.000	0.000	0.000	0.000
25	A	45	GLY	0	-0.039	-0.128	17.033	0.009	0.009	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.110	-0.003	12.595	0.070	0.070	0.000	0.000	0.000	0.000
27	A	46	ALA	0	-0.036	0.111	11.700	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	47	LEU	0	0.031	-0.123	13.647	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.048	0.128	13.757	0.005	0.005	0.000	0.000	0.000	0.000
30	A	48	GLN	0	0.120	-0.070	15.492	0.027	0.027	0.000	0.000	0.000	0.000
31	A	48	GLN	0	-0.076	0.099	18.640	0.008	0.008	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.054	-0.130	15.385	0.078	0.078	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.079	0.112	14.289	0.004	0.004	0.000	0.000	0.000	0.000
34	A	50	LEU	0	0.144	-0.105	13.296	0.079	0.079	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.069	0.125	10.833	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	51	GLN	0	0.125	-0.074	14.368	0.042	0.042	0.000	0.000	0.000	0.000
37	A	51	GLN	0	-0.110	0.077	18.202	0.036	0.036	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.033	-0.088	17.581	0.052	0.052	0.000	0.000	0.000	0.000
39	A	52	ILE	0	-0.105	0.076	18.915	0.014	0.014	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.072	-0.111	15.659	0.090	0.090	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.001	0.128	14.980	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	54	CYS	0	0.103	-0.127	16.407	0.064	0.064	0.000	0.000	0.000	0.000
43	A	54	CYS	0	-0.122	0.098	14.552	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	55	LYS	0	0.145	-0.053	16.970	0.046	0.046	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.815	1.030	20.669	0.348	0.348	0.000	0.000	0.000	0.000
46	A	56	LYS	0	0.013	-0.093	20.170	0.042	0.042	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.870	1.046	19.795	0.325	0.325	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.067	-0.100	18.088	0.047	0.047	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.081	0.108	14.992	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	PHE	0	0.158	-0.073	19.558	0.038	0.038	0.000	0.000	0.000	0.000
51	A	58	PHE	0	-0.110	0.106	20.621	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	59	ASN	0	0.091	-0.058	21.648	0.027	0.027	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.124	0.045	24.469	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	LYS	0	0.047	-0.115	23.467	0.020	0.020	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.753	0.984	22.606	0.155	0.155	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.011	-0.106	23.154	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.020	0.076	22.230	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.111	-0.089	24.360	0.015	0.015	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.136	0.106	26.994	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.042	-0.087	27.526	0.005	0.005	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.072	0.005	26.581	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.120	0.079	24.150	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	GLU	0	0.037	-0.138	28.112	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.905	-0.820	28.707	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	66	ASP	0	0.046	-0.127	29.666	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-1.010	-0.856	33.278	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	LYS	0	0.059	-0.068	31.217	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.740	1.004	28.484	0.090	0.090	0.000	0.000	0.000	0.000
69	A	68	ASP	0	0.052	-0.088	32.154	0.005	0.005	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.883	-0.843	34.408	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.173	-0.083	31.453	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.095	0.099	32.443	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.078	-0.095	30.680	0.004	0.004	0.000	0.000	0.000	0.000
74	A	70	LEU	0	-0.113	0.098	31.920	0.001	0.001	0.000	0.000	0.000	0.000
75	A	71	GLN	0	0.082	-0.109	30.415	0.000	0.000	0.000	0.000	0.000	0.000
76	A	71	GLN	0	-0.065	0.109	31.261	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	72	ALA	0	0.126	-0.084	27.920	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	72	ALA	0	-0.054	0.111	27.812	0.002	0.002	0.000	0.000	0.000	0.000
79	A	73	SER	0	-0.036	-0.108	26.134	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	73	SER	0	-0.068	0.047	27.620	0.004	0.004	0.000	0.000	0.000	0.000
81	A	74	ILE	0	0.068	-0.086	25.586	0.003	0.003	0.000	0.000	0.000	0.000
82	A	74	ILE	0	-0.095	0.084	27.870	0.000	0.000	0.000	0.000	0.000	0.000
83	A	75	ILE	0	0.112	-0.076	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	75	ILE	0	-0.068	0.103	24.091	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	76	LYS	0	0.104	-0.093	21.929	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	76	LYS	1	0.854	1.059	22.134	0.030	0.030	0.000	0.000	0.000	0.000
87	A	77	GLN	0	0.066	-0.097	20.644	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	77	GLN	0	-0.101	0.069	20.857	0.019	0.019	0.000	0.000	0.000	0.000
89	A	78	GLU	0	0.051	-0.120	20.823	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	78	GLU	-1	-0.865	-0.796	22.916	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	79	LEU	0	0.047	-0.080	19.279	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	79	LEU	0	-0.092	0.091	18.672	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	80	ARG	0	0.099	-0.125	16.321	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	80	ARG	1	0.716	0.967	16.707	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	81	GLU	0	0.124	-0.078	15.820	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	81	GLU	-1	-0.963	-0.794	19.589	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	82	ILE	0	0.069	-0.074	16.892	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	82	ILE	0	-0.121	0.067	16.356	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	83	VAL	0	0.066	-0.116	13.209	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	83	VAL	0	-0.080	0.099	11.154	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	84	GLU	0	0.048	-0.106	12.146	-0.163	-0.163	0.000	0.000	0.000	0.000
102	A	84	GLU	-1	-0.891	-0.790	13.550	0.029	0.029	0.000	0.000	0.000	0.000
103	A	85	ASN	0	0.024	-0.086	12.947	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	85	ASN	0	-0.173	0.027	16.432	0.015	0.015	0.000	0.000	0.000	0.000
105	A	86	CYS	0	0.157	-0.097	12.758	0.019	0.019	0.000	0.000	0.000	0.000
106	A	86	CYS	0	-0.168	0.100	11.919	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	87	GLN	0	0.033	-0.102	10.518	-0.185	-0.185	0.000	0.000	0.000	0.000
108	A	87	GLN	0	-0.083	0.088	11.270	0.013	0.013	0.000	0.000	0.000	0.000
109	A	88	PHE	0	0.078	-0.117	10.598	0.176	0.176	0.000	0.000	0.000	0.000
110	A	88	PHE	0	-0.054	0.122	11.247	0.013	0.013	0.000	0.000	0.000	0.000
111	A	89	LEU	0	0.007	-0.101	10.779	-0.192	-0.192	0.000	0.000	0.000	0.000
112	A	89	LEU	0	-0.053	0.103	11.973	0.007	0.007	0.000	0.000	0.000	0.000
113	A	90	ALA	0	0.138	-0.072	11.809	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	90	ALA	0	-0.096	0.096	12.877	0.035	0.035	0.000	0.000	0.000	0.000
115	A	91	SER	0	0.064	-0.103	7.971	0.186	0.186	0.000	0.000	0.000	0.000
116	A	91	SER	0	-0.035	0.082	6.275	-0.283	-0.283	0.000	0.000	0.000	0.000
117	A	92	PRO	0	0.033	-0.080	4.302	0.244	0.314	0.000	-0.016	-0.054	0.000
118	A	93	LEU	0	0.062	0.013	6.353	-0.793	-0.793	0.000	0.000	0.000	0.000
119	A	93	LEU	0	-0.081	0.087	8.810	0.078	0.078	0.000	0.000	0.000	0.000
120	A	94	PHE	0	0.109	-0.071	7.436	-0.322	-0.322	0.000	0.000	0.000	0.000
121	A	94	PHE	0	-0.047	0.091	8.388	0.100	0.100	0.000	0.000	0.000	0.000
122	A	95	ASP	0	0.016	-0.109	4.679	-0.800	-0.745	-0.002	-0.025	-0.029	0.000
123	A	95	ASP	-1	-0.883	-0.806	4.122	-0.172	-0.083	-0.001	-0.016	-0.071	0.000
124	A	96	THR	0	0.067	-0.086	2.301	-5.980	-4.057	1.827	-1.871	-1.879	-0.025
125	A	96	THR	0	-0.117	0.043	3.255	-1.188	-1.463	0.009	0.546	-0.280	0.000
126	A	97	GLN	0	0.154	-0.077	3.755	1.272	1.639	0.001	-0.128	-0.240	0.000
127	A	97	GLN	0	-0.139	0.066	5.711	0.169	0.169	0.000	0.000	0.000	0.000
128	A	98	LEU	0	-0.009	-0.118	6.140	-0.505	-0.505	0.000	0.000	0.000	0.000
129	A	98	LEU	0	-0.086	0.086	7.196	0.071	0.071	0.000	0.000	0.000	0.000
130	A	99	ASN	0	0.118	-0.079	8.779	0.268	0.268	0.000	0.000	0.000	0.000
131	A	99	ASN	0	-0.104	0.091	8.617	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	100	ILE	0	0.100	-0.096	11.054	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	100	ILE	0	-0.066	0.089	12.804	0.002	0.002	0.000	0.000	0.000	0.000
134	A	101	ALA	0	0.164	-0.073	14.530	0.031	0.031	0.000	0.000	0.000	0.000
135	A	101	ALA	0	-0.110	0.100	17.491	0.008	0.008	0.000	0.000	0.000	0.000
136	A	102	ILE	0	0.017	-0.129	17.762	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	102	ILE	0	-0.083	0.092	18.740	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	103	ASN	0	-0.010	-0.041	20.882	0.006	0.006	0.000	0.000	0.000	0.000
139	A	103	ASN	0	-0.076	0.039	24.762	0.002	0.002	0.000	0.000	0.000	0.000
140	A	104	ASP	0	0.156	-0.075	22.548	0.005	0.005	0.000	0.000	0.000	0.000
141	A	104	ASP	-1	-1.027	-0.868	24.350	-0.235	-0.235	0.000	0.000	0.000	0.000
142	A	105	GLU	0	0.077	-0.169	20.605	0.021	0.021	0.000	0.000	0.000	0.000
143	A	105	GLU	-1	-0.996	-0.817	20.615	-0.282	-0.282	0.000	0.000	0.000	0.000
144	A	106	ILE	0	0.057	-0.101	15.923	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	106	ILE	0	-0.091	0.078	13.843	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	107	PHE	0	0.052	-0.097	15.792	0.040	0.040	0.000	0.000	0.000	0.000
147	A	107	PHE	0	-0.076	0.095	16.326	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	108	SER	0	0.030	-0.101	11.692	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	108	SER	0	-0.055	0.064	10.646	0.063	0.063	0.000	0.000	0.000	0.000
150	A	109	MET	0	0.146	-0.077	10.972	0.173	0.173	0.000	0.000	0.000	0.000
151	A	109	MET	0	-0.130	0.096	11.466	0.037	0.037	0.000	0.000	0.000	0.000
152	A	110	ILE	0	-0.008	-0.111	7.927	-0.355	-0.355	0.000	0.000	0.000	0.000
153	A	110	ILE	0	-0.057	0.116	5.063	0.041	0.041	0.000	0.000	0.000	0.000
154	A	111	VAL	0	0.102	-0.102	8.380	0.293	0.293	0.000	0.000	0.000	0.000
155	A	111	VAL	0	-0.078	0.103	10.247	0.022	0.022	0.000	0.000	0.000	0.000
156	A	112	VAL	0	0.114	-0.095	7.576	-0.362	-0.362	0.000	0.000	0.000	0.000
157	A	112	VAL	0	-0.068	0.112	7.601	0.017	0.017	0.000	0.000	0.000	0.000
158	A	113	ASN	0	0.092	-0.112	8.208	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	113	ASN	0	-0.061	0.087	9.278	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	114	PRO	0	-0.034	-0.103	10.116	0.098	0.098	0.000	0.000	0.000	0.000
161	A	115	LEU	0	0.041	-0.009	13.569	0.022	0.022	0.000	0.000	0.000	0.000
162	A	115	LEU	0	-0.077	0.094	13.837	0.006	0.006	0.000	0.000	0.000	0.000
163	A	116	ASP	0	0.099	-0.095	14.409	0.008	0.008	0.000	0.000	0.000	0.000
164	A	116	ASP	-1	-0.962	-0.853	13.067	0.195	0.195	0.000	0.000	0.000	0.000
165	A	117	LEU	0	0.042	-0.137	16.076	0.032	0.032	0.000	0.000	0.000	0.000
166	A	117	LEU	0	-0.048	0.125	15.518	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	118	LEU	0	0.097	-0.061	18.116	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	118	LEU	0	-0.132	0.075	18.894	0.002	0.002	0.000	0.000	0.000	0.000
169	A	119	GLU	0	-0.029	-0.161	20.323	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	119	GLU	-1	-1.012	-0.851	21.551	0.036	0.036	0.000	0.000	0.000	0.000
171	A	120	ASN	0	0.122	-0.084	22.009	0.004	0.004	0.000	0.000	0.000	0.000
172	A	120	ASN	0	-0.161	0.049	22.858	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	121	VAL	0	0.089	-0.107	22.427	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	121	VAL	0	-0.077	0.115	24.365	0.001	0.001	0.000	0.000	0.000	0.000
175	A	122	GLY	0	0.072	-0.083	23.278	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	123	GLU	0	0.080	-0.026	21.445	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	123	GLU	-1	-0.949	-0.807	20.421	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	124	PHE	0	0.145	-0.059	18.565	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	124	PHE	0	-0.143	0.062	17.089	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	125	GLN	0	0.038	-0.135	18.967	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	125	GLN	0	-0.094	0.099	22.975	0.006	0.006	0.000	0.000	0.000	0.000
182	A	126	ALA	0	0.117	-0.069	21.190	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	126	ALA	0	-0.054	0.107	21.705	0.005	0.005	0.000	0.000	0.000	0.000
184	A	127	TYR	0	0.110	-0.072	16.974	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	127	TYR	0	-0.075	0.091	11.644	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	128	LEU	0	0.049	-0.119	16.720	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	128	LEU	0	-0.110	0.094	15.560	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	129	GLU	0	0.089	-0.125	17.733	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	129	GLU	-1	-1.013	-0.837	22.078	-0.195	-0.195	0.000	0.000	0.000	0.000
190	A	130	GLU	0	0.023	-0.145	18.915	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	130	GLU	-1	-0.956	-0.833	18.141	-0.255	-0.255	0.000	0.000	0.000	0.000
192	A	131	LYS	0	0.081	-0.080	15.055	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	131	LYS	1	0.734	0.997	12.434	0.588	0.588	0.000	0.000	0.000	0.000
194	A	132	LEU	0	0.067	-0.126	16.292	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	132	LEU	0	-0.129	0.088	18.069	0.004	0.004	0.000	0.000	0.000	0.000
196	A	133	ASN	0	0.092	-0.069	18.721	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	133	ASN	0	-0.145	0.045	21.055	0.015	0.015	0.000	0.000	0.000	0.000
198	A	134	GLU	0	0.064	-0.126	16.916	0.039	0.039	0.000	0.000	0.000	0.000
199	A	134	GLU	-1	-0.866	-0.779	14.792	-0.600	-0.600	0.000	0.000	0.000	0.000
200	A	135	ILE	0	0.125	-0.063	16.914	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	135	ILE	0	-0.101	0.077	14.155	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	136	LYS	0	0.079	-0.094	17.537	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	136	LYS	1	0.762	1.019	21.899	0.291	0.291	0.000	0.000	0.000	0.000
204	A	137	GLU	0	0.047	-0.105	20.927	0.017	0.017	0.000	0.000	0.000	0.000
205	A	137	GLU	-1	-0.915	-0.810	20.629	-0.293	-0.293	0.000	0.000	0.000	0.000
206	A	138	LEU	0	0.092	-0.089	18.087	0.043	0.043	0.000	0.000	0.000	0.000
207	A	138	LEU	0	-0.068	0.098	15.472	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	139	LEU	0	0.044	-0.120	19.622	0.006	0.006	0.000	0.000	0.000	0.000
209	A	139	LEU	0	-0.107	0.092	19.153	0.001	0.001	0.000	0.000	0.000	0.000
210	A	140	GLY	0	0.013	-0.082	21.238	0.027	0.027	0.000	0.000	0.000	0.000
211	A	141	TYR	0	0.119	0.034	23.151	0.029	0.029	0.000	0.000	0.000	0.000
212	A	141	TYR	0	-0.078	0.076	21.235	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	142	LEU	0	0.080	-0.091	21.343	0.030	0.030	0.000	0.000	0.000	0.000
214	A	142	LEU	0	-0.092	0.077	17.921	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	143	SER	0	0.032	-0.111	22.627	0.012	0.012	0.000	0.000	0.000	0.000
216	A	143	SER	0	-0.076	0.052	24.497	0.006	0.006	0.000	0.000	0.000	0.000
217	A	144	GLU	0	0.069	-0.110	25.663	0.019	0.019	0.000	0.000	0.000	0.000
218	A	144	GLU	-1	-0.973	-0.831	27.146	-0.242	-0.242	0.000	0.000	0.000	0.000
219	A	145	SER	0	-0.019	-0.102	25.169	0.028	0.028	0.000	0.000	0.000	0.000
220	A	145	SER	0	-0.053	0.067	24.378	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	146	LEU	0	0.002	-0.107	26.083	0.010	0.010	0.000	0.000	0.000	0.000
222	A	146	LEU	0	-0.102	0.067	23.769	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	147	SER	0	-0.163	-0.174	27.103	0.027	0.027	0.000	0.000	0.000	0.000
224	A	147	SER	0	0.001	0.036	29.596	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:PHE)