FMO DATABASE

FMODB ID: 5NVJZ

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	OptAll
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	-924207.635248
FMO2-HF: Nuclear repulsion	878179.659311
FMO2-HF: Total energy	-46027.975937
FMO2-MP2: Total energy	-46160.231147

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.
-9.426	-8.453	8.239	-4.996	-4.215	-0.035

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 : 0.148 / q_NPA : 0.048

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	-0.029	0.086	4.331	0.227	0.519	0.001	-0.139	-0.154	0.000
5	A	35	ARG	0	-0.023	-0.110	3.879	-1.863	0.513	-0.015	-1.440	-0.921	0.005
6	A	35	ARG	1	0.745	0.971	5.063	2.413	2.438	-0.001	-0.002	-0.021	0.000
7	A	36	ASP	0	0.086	-0.060	7.117	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	36	ASP	-1	-0.926	-0.822	9.515	-1.007	-1.007	0.000	0.000	0.000	0.000
9	A	37	MET	0	0.043	-0.134	10.813	0.070	0.070	0.000	0.000	0.000	0.000
10	A	37	MET	0	-0.120	0.122	9.807	0.035	0.035	0.000	0.000	0.000	0.000
11	A	38	LYS	0	0.161	-0.057	13.333	0.084	0.084	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.706	0.972	15.499	0.571	0.571	0.000	0.000	0.000	0.000
13	A	39	ASN	0	0.066	-0.044	16.263	0.069	0.069	0.000	0.000	0.000	0.000
14	A	39	ASN	0	-0.103	0.015	18.570	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	40	ILE	0	0.190	-0.057	17.767	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.042	0.151	21.458	0.000	0.000	0.000	0.000	0.000	0.000
17	A	41	ASN	0	0.067	-0.080	19.567	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	41	ASN	0	-0.101	0.045	20.126	0.014	0.014	0.000	0.000	0.000	0.000
19	A	42	GLU	0	0.112	-0.085	15.593	0.007	0.007	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.893	-0.792	14.524	-0.658	-0.658	0.000	0.000	0.000	0.000
21	A	43	SER	0	0.021	-0.099	14.974	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	43	SER	0	-0.007	0.072	16.601	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.099	-0.089	15.976	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	44	VAL	0	-0.089	0.119	20.028	0.007	0.007	0.000	0.000	0.000	0.000
25	A	45	GLY	0	-0.019	-0.122	17.135	0.010	0.010	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.120	-0.003	12.622	0.062	0.062	0.000	0.000	0.000	0.000
27	A	46	ALA	0	-0.044	0.109	11.680	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	47	LEU	0	0.029	-0.127	13.619	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.044	0.131	13.832	0.004	0.004	0.000	0.000	0.000	0.000
30	A	48	GLN	0	0.145	-0.069	15.375	0.028	0.028	0.000	0.000	0.000	0.000
31	A	48	GLN	0	-0.091	0.101	18.609	0.006	0.006	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.040	-0.124	15.487	0.081	0.081	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.078	0.108	14.438	0.005	0.005	0.000	0.000	0.000	0.000
34	A	50	LEU	0	0.151	-0.096	13.127	0.082	0.082	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.068	0.132	10.585	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	51	GLN	0	0.118	-0.063	14.258	0.042	0.042	0.000	0.000	0.000	0.000
37	A	51	GLN	0	-0.112	0.067	18.291	0.039	0.039	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.059	-0.092	17.581	0.057	0.057	0.000	0.000	0.000	0.000
39	A	52	ILE	0	-0.119	0.068	18.711	0.015	0.015	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.056	-0.118	15.413	0.096	0.096	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.006	0.122	14.790	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	54	CYS	0	0.105	-0.130	16.165	0.068	0.068	0.000	0.000	0.000	0.000
43	A	54	CYS	0	-0.118	0.103	14.374	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	55	LYS	0	0.156	-0.050	16.846	0.050	0.050	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.815	1.030	20.592	0.349	0.349	0.000	0.000	0.000	0.000
46	A	56	LYS	0	0.023	-0.090	20.082	0.044	0.044	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.847	1.040	19.666	0.354	0.354	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.066	-0.115	17.936	0.047	0.047	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.085	0.105	14.749	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	PHE	0	0.176	-0.061	19.394	0.041	0.041	0.000	0.000	0.000	0.000
51	A	58	PHE	0	-0.119	0.102	20.402	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	59	ASN	0	0.088	-0.067	21.450	0.028	0.028	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.122	0.048	24.327	0.003	0.003	0.000	0.000	0.000	0.000
54	A	60	LYS	0	0.047	-0.100	23.242	0.020	0.020	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.730	0.978	22.527	0.169	0.169	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.032	-0.095	22.618	0.025	0.025	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.037	0.059	21.735	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.127	-0.088	23.852	0.017	0.017	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.130	0.111	26.394	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.047	-0.075	27.064	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.004	-0.026	26.149	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.095	0.093	23.629	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	GLU	0	0.024	-0.139	27.670	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.875	-0.804	28.135	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	66	ASP	0	0.038	-0.123	29.209	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.985	-0.853	32.804	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	67	LYS	0	0.055	-0.088	30.911	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.753	1.007	28.088	0.093	0.093	0.000	0.000	0.000	0.000
69	A	68	ASP	0	0.060	-0.082	31.652	0.005	0.005	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.886	-0.837	33.909	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.178	-0.077	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.099	0.097	31.868	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.073	-0.088	30.132	0.003	0.003	0.000	0.000	0.000	0.000
74	A	70	LEU	0	-0.118	0.095	31.368	0.001	0.001	0.000	0.000	0.000	0.000
75	A	71	GLN	0	0.071	-0.117	29.903	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	71	GLN	0	-0.059	0.109	31.050	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	72	ALA	0	0.148	-0.084	27.526	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	72	ALA	0	-0.057	0.118	27.515	0.002	0.002	0.000	0.000	0.000	0.000
79	A	73	SER	0	-0.034	-0.102	25.831	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	73	SER	0	-0.079	0.039	27.111	0.004	0.004	0.000	0.000	0.000	0.000
81	A	74	ILE	0	0.083	-0.081	25.123	0.000	0.000	0.000	0.000	0.000	0.000
82	A	74	ILE	0	-0.100	0.083	27.476	0.000	0.000	0.000	0.000	0.000	0.000
83	A	75	ILE	0	0.115	-0.078	24.826	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	75	ILE	0	-0.071	0.105	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	76	LYS	0	0.103	-0.092	21.686	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	76	LYS	1	0.831	1.054	21.917	0.028	0.028	0.000	0.000	0.000	0.000
87	A	77	GLN	0	0.073	-0.089	20.390	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	77	GLN	0	-0.100	0.076	20.756	0.021	0.021	0.000	0.000	0.000	0.000
89	A	78	GLU	0	0.062	-0.112	20.432	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	78	GLU	-1	-0.862	-0.802	22.670	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	79	LEU	0	0.064	-0.081	18.992	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	79	LEU	0	-0.108	0.096	18.548	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	80	ARG	0	0.093	-0.105	16.147	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	80	ARG	1	0.680	0.935	16.563	0.017	0.017	0.000	0.000	0.000	0.000
95	A	81	GLU	0	0.121	-0.089	15.715	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	81	GLU	-1	-0.961	-0.800	19.535	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	82	ILE	0	0.062	-0.082	16.817	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	82	ILE	0	-0.113	0.070	16.317	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	83	VAL	0	0.086	-0.105	12.980	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	83	VAL	0	-0.081	0.101	10.902	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	84	GLU	0	0.063	-0.109	12.104	-0.182	-0.182	0.000	0.000	0.000	0.000
102	A	84	GLU	-1	-0.891	-0.786	13.696	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	85	ASN	0	0.023	-0.084	12.885	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	85	ASN	0	-0.172	0.023	16.156	0.015	0.015	0.000	0.000	0.000	0.000
105	A	86	CYS	0	0.152	-0.103	12.320	0.025	0.025	0.000	0.000	0.000	0.000
106	A	86	CYS	0	-0.175	0.109	11.399	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	87	GLN	0	0.038	-0.106	10.344	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	87	GLN	0	-0.087	0.085	11.006	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	88	PHE	0	0.082	-0.114	10.878	0.191	0.191	0.000	0.000	0.000	0.000
110	A	88	PHE	0	-0.049	0.121	11.805	0.028	0.028	0.000	0.000	0.000	0.000
111	A	89	LEU	0	-0.005	-0.102	11.268	-0.185	-0.185	0.000	0.000	0.000	0.000
112	A	89	LEU	0	-0.061	0.098	12.604	0.011	0.011	0.000	0.000	0.000	0.000
113	A	90	ALA	0	0.161	-0.062	11.871	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	90	ALA	0	-0.097	0.090	13.035	0.034	0.034	0.000	0.000	0.000	0.000
115	A	91	SER	0	0.074	-0.095	8.388	0.152	0.152	0.000	0.000	0.000	0.000
116	A	91	SER	0	-0.040	0.080	6.772	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	92	PRO	0	0.013	-0.086	4.503	0.304	0.355	-0.001	-0.009	-0.041	0.000
118	A	93	LEU	0	0.042	0.009	7.001	-0.507	-0.507	0.000	0.000	0.000	0.000
119	A	93	LEU	0	-0.074	0.081	9.232	0.086	0.086	0.000	0.000	0.000	0.000
120	A	94	PHE	0	0.113	-0.056	7.470	-0.192	-0.192	0.000	0.000	0.000	0.000
121	A	94	PHE	0	-0.034	0.098	8.104	0.106	0.106	0.000	0.000	0.000	0.000
122	A	95	ASP	0	0.041	-0.082	4.283	-1.303	-1.097	-0.002	-0.121	-0.083	0.000
123	A	95	ASP	-1	-0.883	-0.808	3.816	-0.224	-0.090	0.001	-0.048	-0.087	0.000
124	A	96	THR	0	0.058	-0.099	1.900	-6.233	-8.852	8.249	-3.210	-2.420	-0.039
125	A	96	THR	0	-0.105	0.034	3.544	-1.286	-1.222	0.006	0.144	-0.215	-0.001
126	A	97	GLN	0	0.168	-0.059	3.763	1.255	1.699	0.001	-0.171	-0.273	0.000
127	A	97	GLN	0	-0.144	0.065	5.453	0.144	0.144	0.000	0.000	0.000	0.000
128	A	98	LEU	0	0.002	-0.112	6.122	-0.449	-0.449	0.000	0.000	0.000	0.000
129	A	98	LEU	0	-0.110	0.074	7.481	0.081	0.081	0.000	0.000	0.000	0.000
130	A	99	ASN	0	0.160	-0.072	8.908	0.274	0.274	0.000	0.000	0.000	0.000
131	A	99	ASN	0	-0.093	0.094	9.181	0.003	0.003	0.000	0.000	0.000	0.000
132	A	100	ILE	0	0.051	-0.103	11.182	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	100	ILE	0	-0.075	0.089	12.964	0.003	0.003	0.000	0.000	0.000	0.000
134	A	101	ALA	0	0.182	-0.073	14.690	0.032	0.032	0.000	0.000	0.000	0.000
135	A	101	ALA	0	-0.102	0.104	17.722	0.007	0.007	0.000	0.000	0.000	0.000
136	A	102	ILE	0	0.000	-0.138	17.954	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	102	ILE	0	-0.083	0.089	18.658	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	103	ASN	0	0.030	-0.027	21.047	0.010	0.010	0.000	0.000	0.000	0.000
139	A	103	ASN	0	-0.067	0.062	24.934	0.000	0.000	0.000	0.000	0.000	0.000
140	A	104	ASP	0	0.102	-0.092	22.896	0.007	0.007	0.000	0.000	0.000	0.000
141	A	104	ASP	-1	-1.021	-0.873	24.668	-0.230	-0.230	0.000	0.000	0.000	0.000
142	A	105	GLU	0	0.106	-0.132	21.141	0.017	0.017	0.000	0.000	0.000	0.000
143	A	105	GLU	-1	-1.005	-0.843	20.825	-0.267	-0.267	0.000	0.000	0.000	0.000
144	A	106	ILE	0	0.035	-0.108	16.518	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	106	ILE	0	-0.083	0.077	14.514	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	107	PHE	0	0.033	-0.088	15.744	0.045	0.045	0.000	0.000	0.000	0.000
147	A	107	PHE	0	-0.054	0.093	16.101	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	108	SER	0	0.024	-0.108	11.428	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	108	SER	0	-0.049	0.069	10.349	0.065	0.065	0.000	0.000	0.000	0.000
150	A	109	MET	0	0.167	-0.063	11.388	0.148	0.148	0.000	0.000	0.000	0.000
151	A	109	MET	0	-0.135	0.090	11.148	0.041	0.041	0.000	0.000	0.000	0.000
152	A	110	ILE	0	-0.018	-0.121	7.850	-0.364	-0.364	0.000	0.000	0.000	0.000
153	A	110	ILE	0	-0.049	0.112	4.944	0.045	0.045	0.000	0.000	0.000	0.000
154	A	111	VAL	0	0.075	-0.108	7.863	0.325	0.325	0.000	0.000	0.000	0.000
155	A	111	VAL	0	-0.075	0.102	9.782	0.021	0.021	0.000	0.000	0.000	0.000
156	A	112	VAL	0	0.120	-0.085	7.106	-0.426	-0.426	0.000	0.000	0.000	0.000
157	A	112	VAL	0	-0.060	0.108	7.178	0.028	0.028	0.000	0.000	0.000	0.000
158	A	113	ASN	0	0.101	-0.111	7.893	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	113	ASN	0	-0.095	0.071	8.887	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	114	PRO	0	-0.023	-0.095	9.809	0.105	0.105	0.000	0.000	0.000	0.000
161	A	115	LEU	0	0.050	-0.011	13.228	0.031	0.031	0.000	0.000	0.000	0.000
162	A	115	LEU	0	-0.092	0.088	13.292	0.008	0.008	0.000	0.000	0.000	0.000
163	A	116	ASP	0	0.096	-0.083	13.809	0.003	0.003	0.000	0.000	0.000	0.000
164	A	116	ASP	-1	-0.956	-0.839	12.309	0.282	0.282	0.000	0.000	0.000	0.000
165	A	117	LEU	0	0.051	-0.126	15.399	0.035	0.035	0.000	0.000	0.000	0.000
166	A	117	LEU	0	-0.064	0.122	15.021	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	118	LEU	0	0.051	-0.084	17.481	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	118	LEU	0	-0.137	0.074	18.239	0.000	0.000	0.000	0.000	0.000	0.000
169	A	119	GLU	0	0.044	-0.128	19.677	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	119	GLU	-1	-1.039	-0.871	20.969	0.048	0.048	0.000	0.000	0.000	0.000
171	A	120	ASN	0	0.177	-0.070	21.867	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	120	ASN	0	-0.160	0.049	22.357	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	121	VAL	0	0.059	-0.117	22.047	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	121	VAL	0	-0.091	0.109	23.797	0.000	0.000	0.000	0.000	0.000	0.000
175	A	122	GLY	0	0.084	-0.077	22.953	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	123	GLU	0	0.075	-0.026	20.785	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	123	GLU	-1	-0.953	-0.809	19.758	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	124	PHE	0	0.135	-0.069	18.212	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	124	PHE	0	-0.131	0.068	16.729	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	125	GLN	0	0.020	-0.123	18.788	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	125	GLN	0	-0.129	0.078	23.070	0.003	0.003	0.000	0.000	0.000	0.000
182	A	126	ALA	0	0.156	-0.066	20.762	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	126	ALA	0	-0.062	0.106	21.222	0.005	0.005	0.000	0.000	0.000	0.000
184	A	127	TYR	0	0.118	-0.078	16.490	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	127	TYR	0	-0.066	0.094	11.219	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	128	LEU	0	0.046	-0.115	16.529	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	128	LEU	0	-0.118	0.102	15.267	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	129	GLU	0	0.091	-0.128	17.521	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	129	GLU	-1	-1.021	-0.839	21.749	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	130	GLU	0	0.029	-0.142	18.353	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	130	GLU	-1	-0.967	-0.838	17.603	-0.231	-0.231	0.000	0.000	0.000	0.000
192	A	131	LYS	0	0.067	-0.092	14.617	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	131	LYS	1	0.747	1.004	11.977	0.574	0.574	0.000	0.000	0.000	0.000
194	A	132	LEU	0	0.080	-0.122	15.856	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	132	LEU	0	-0.116	0.095	17.924	0.004	0.004	0.000	0.000	0.000	0.000
196	A	133	ASN	0	0.089	-0.061	18.403	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	133	ASN	0	-0.107	0.055	20.692	0.015	0.015	0.000	0.000	0.000	0.000
198	A	134	GLU	0	0.074	-0.123	16.363	0.036	0.036	0.000	0.000	0.000	0.000
199	A	134	GLU	-1	-0.885	-0.782	14.238	-0.590	-0.590	0.000	0.000	0.000	0.000
200	A	135	ILE	0	0.125	-0.072	16.557	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	135	ILE	0	-0.103	0.079	13.809	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	136	LYS	0	0.072	-0.086	17.150	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	136	LYS	1	0.696	0.983	21.414	0.291	0.291	0.000	0.000	0.000	0.000
204	A	137	GLU	0	0.068	-0.107	20.611	0.015	0.015	0.000	0.000	0.000	0.000
205	A	137	GLU	-1	-0.896	-0.788	20.357	-0.287	-0.287	0.000	0.000	0.000	0.000
206	A	138	LEU	0	0.081	-0.086	17.821	0.045	0.045	0.000	0.000	0.000	0.000
207	A	138	LEU	0	-0.061	0.102	15.280	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	139	LEU	0	0.048	-0.123	19.356	0.002	0.002	0.000	0.000	0.000	0.000
209	A	139	LEU	0	-0.106	0.095	18.926	0.001	0.001	0.000	0.000	0.000	0.000
210	A	140	GLY	0	0.024	-0.076	21.076	0.028	0.028	0.000	0.000	0.000	0.000
211	A	141	TYR	0	0.120	0.033	23.159	0.024	0.024	0.000	0.000	0.000	0.000
212	A	141	TYR	0	-0.092	0.059	21.392	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	142	LEU	0	0.063	-0.102	21.487	0.028	0.028	0.000	0.000	0.000	0.000
214	A	142	LEU	0	-0.079	0.085	18.081	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	143	SER	0	0.023	-0.101	22.787	0.008	0.008	0.000	0.000	0.000	0.000
216	A	143	SER	0	-0.073	0.051	24.598	0.006	0.006	0.000	0.000	0.000	0.000
217	A	144	GLU	0	0.062	-0.099	25.893	0.021	0.021	0.000	0.000	0.000	0.000
218	A	144	GLU	-1	-0.972	-0.843	27.137	-0.242	-0.242	0.000	0.000	0.000	0.000
219	A	145	SER	0	-0.025	-0.102	25.155	0.028	0.028	0.000	0.000	0.000	0.000
220	A	145	SER	0	-0.055	0.057	24.403	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	146	LEU	0	0.019	-0.105	26.112	0.007	0.007	0.000	0.000	0.000	0.000
222	A	146	LEU	0	-0.095	0.072	23.990	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	147	SER	0	-0.180	-0.195	27.173	0.029	0.029	0.000	0.000	0.000	0.000
224	A	147	SER	0	0.001	0.034	29.692	0.007	0.007	0.000	0.000	0.000	0.000

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