FMO DATABASE

FMODB ID: 72L3K

Calculation Name: 1DUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DUE

Chain ID: A

ChEMBL ID:

UniProt ID: P09331

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3113192.205437
FMO2-HF: Nuclear repulsion	3020314.359637
FMO2-HF: Total energy	-92877.8458
FMO2-MP2: Total energy	-93155.634345

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:1:GLU)

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

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.
-27.087	-25.439	-0.025	-0.725	-0.897	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.970 / q_NPA : -0.988

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	SER	0	0.063	0.030	3.797	3.214	4.862	-0.025	-0.725	-0.897	0.004
4	A	4	ALA	0	0.070	0.015	6.190	-0.339	-0.339	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.909	-0.952	8.551	19.899	19.899	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.864	-0.914	8.092	22.140	22.140	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.026	0.016	5.993	-2.402	-2.402	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.844	0.935	10.006	-21.558	-21.558	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.869	0.903	12.508	-23.896	-23.896	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.049	0.008	11.983	-1.344	-1.344	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.835	-0.915	13.386	21.647	21.647	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.853	-0.920	15.580	16.158	16.158	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.813	0.890	17.041	-16.305	-16.305	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.006	0.005	16.733	-0.859	-0.859	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.070	0.031	18.792	-0.811	-0.811	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.858	0.955	21.047	-13.175	-13.175	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.049	-0.037	21.717	-0.560	-0.560	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.032	-0.041	20.959	-0.559	-0.559	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.034	0.040	23.867	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.067	-0.023	24.616	-0.361	-0.361	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.024	0.005	28.151	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.063	0.026	30.271	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.007	-0.013	31.109	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.103	-0.039	32.849	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.027	0.026	27.458	0.216	0.216	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.004	0.001	29.768	-0.309	-0.309	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.932	0.937	32.282	-8.420	-8.420	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.791	-0.893	32.072	8.983	8.983	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.060	-0.016	26.574	0.235	0.235	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.003	0.003	29.642	0.213	0.213	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.021	0.024	31.692	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.906	0.968	35.410	-7.592	-7.592	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.002	-0.001	37.411	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.822	-0.922	39.910	6.882	6.882	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.876	-0.951	43.603	6.442	6.442	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.847	0.904	46.543	-6.403	-6.403	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.826	-0.916	41.738	7.332	7.332	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.829	0.924	42.468	-7.020	-7.020	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.015	-0.004	43.686	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.834	0.933	44.186	-7.115	-7.115	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.011	0.019	38.115	0.128	0.128	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.011	-0.009	36.913	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.070	0.024	36.397	0.077	0.077	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.014	-0.003	39.813	0.185	0.185	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.046	-0.030	38.427	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.016	-0.012	35.041	0.161	0.161	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.001	37.863	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.063	-0.035	37.556	0.051	0.051	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.009	0.000	35.985	-0.242	-0.242	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.012	-0.020	37.499	0.181	0.181	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.037	0.018	36.810	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	52	LYS	1	1.016	1.009	39.702	-7.402	-7.402	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.030	-0.028	41.189	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.092	-0.041	36.550	0.205	0.205	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.026	0.010	32.810	0.225	0.225	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.008	0.022	35.191	-0.333	-0.333	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.014	0.018	32.267	0.211	0.211	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.006	0.021	32.464	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.031	0.020	33.661	0.174	0.174	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.005	0.008	33.440	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.012	0.022	36.286	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.001	-0.011	35.382	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	0.021	38.841	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.840	0.889	42.097	-6.187	-6.187	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.020	0.011	44.637	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.003	0.028	38.534	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.020	0.022	36.985	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	-0.006	31.514	0.056	0.056	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.030	-0.010	32.224	0.098	0.098	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.002	-0.015	26.998	0.080	0.080	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.848	0.926	26.474	-11.268	-11.268	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.096	-0.088	26.394	-0.409	-0.409	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.028	0.024	28.977	-0.190	-0.190	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.034	0.008	31.899	-0.285	-0.285	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.859	0.920	29.903	-9.854	-9.854	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.009	0.003	30.833	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.017	0.020	35.237	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.030	-0.015	37.054	-0.351	-0.351	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	0.008	38.196	-0.155	-0.155	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.821	-0.886	39.918	6.910	6.910	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.027	-0.006	42.469	0.112	0.112	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.053	-0.030	43.697	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.802	0.903	40.475	-7.796	-7.796	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.066	-0.044	39.271	0.182	0.182	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.043	-0.028	41.785	-0.156	-0.156	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.011	0.004	38.384	0.222	0.222	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.876	0.934	41.933	-7.511	-7.511	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.007	0.004	42.187	0.199	0.199	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.018	-0.014	41.968	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.047	0.014	41.879	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.017	0.011	42.762	0.394	0.394	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.034	0.037	43.618	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.823	-0.888	43.960	6.752	6.752	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.814	-0.906	42.775	7.602	7.602	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.053	-0.020	45.555	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.006	0.007	47.563	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.062	-0.023	48.750	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.022	-0.031	46.553	0.147	0.147	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.847	-0.913	47.806	6.450	6.450	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.011	-0.023	46.739	0.181	0.181	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.010	0.012	47.468	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.006	0.003	46.133	-0.153	-0.153	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.023	-0.008	49.802	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.840	-0.894	46.262	7.034	7.034	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.005	-0.005	45.598	-0.127	-0.127	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.777	-0.873	45.697	6.409	6.409	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.021	-0.011	41.752	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.793	0.885	44.918	-6.801	-6.801	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.843	-0.922	41.964	7.194	7.194	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.005	0.010	37.394	0.121	0.121	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.013	0.008	36.891	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.038	-0.012	32.642	0.187	0.187	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.763	-0.872	30.137	10.174	10.174	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.015	0.002	31.869	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.021	0.018	28.751	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.054	0.038	27.773	0.276	0.276	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.004	-0.016	26.958	0.139	0.139	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.023	-0.009	23.164	0.224	0.224	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.003	0.008	22.592	0.536	0.536	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.744	-0.833	24.207	11.296	11.296	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.007	25.921	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.001	-0.004	29.201	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.034	-0.017	32.780	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.001	0.005	36.212	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.822	0.896	39.113	-7.355	-7.355	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.021	0.002	42.356	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.814	0.898	45.193	-6.334	-6.334	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.004	-0.001	48.842	0.078	0.078	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.747	-0.869	51.090	5.840	5.840	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.031	0.005	53.042	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.098	-0.042	56.337	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.014	-0.008	55.210	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.009	0.002	52.828	0.034	0.034	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.020	-0.022	48.625	0.050	0.050	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.010	0.010	44.104	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.019	-0.014	46.129	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.841	-0.898	46.933	6.099	6.099	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.795	0.896	49.402	-6.184	-6.184	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.032	-0.011	44.246	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.014	0.000	45.039	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.021	-0.014	41.433	0.127	0.127	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.016	0.014	36.854	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.821	0.899	38.047	-7.870	-7.870	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.044	-0.028	33.708	0.245	0.245	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.030	0.026	32.928	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.027	-0.043	29.487	0.076	0.076	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.049	0.016	24.557	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.110	-0.076	24.723	0.564	0.564	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.900	-0.934	25.076	10.273	10.273	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.013	0.002	23.532	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.805	0.883	21.163	-11.100	-11.100	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.883	-0.960	15.826	17.028	17.028	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.030	0.012	19.326	-0.423	-0.423	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.842	-0.901	21.532	11.095	11.095	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.789	0.895	23.891	-11.140	-11.140	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.036	-0.018	25.367	-0.378	-0.378	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.776	-0.856	28.193	9.629	9.629	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.042	-0.010	26.200	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.013	0.000	29.822	-0.139	-0.139	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.017	-0.010	32.703	0.058	0.058	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.066	-0.050	33.652	-0.153	-0.153	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.009	0.015	31.424	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.048	-0.002	32.745	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.837	-0.942	30.981	10.194	10.194	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.088	-0.022	32.110	0.181	0.181	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.832	0.884	33.897	-8.206	-8.206	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.017	0.012	37.182	0.079	0.079	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.019	-0.015	39.083	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.008	-0.020	38.715	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.005	0.028	37.298	0.241	0.241	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.033	-0.036	33.925	-0.165	-0.165	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.770	0.854	32.003	-9.288	-9.288	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.007	-0.029	27.903	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.846	-0.896	27.342	11.119	11.119	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.073	-0.045	23.731	0.421	0.421	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.851	-0.913	20.780	13.905	13.905	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.012	20.246	0.797	0.797	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.011	0.019	14.998	0.651	0.651	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.023	-0.029	10.920	0.156	0.156	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.041	0.039	14.067	0.455	0.455	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.027	0.000	11.565	-0.332	-0.332	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.924	0.958	7.517	-29.028	-29.028	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.015	0.017	13.580	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.018	-0.007	17.157	0.308	0.308	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.860	0.924	12.295	-21.255	-21.255	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.031	-0.020	17.601	-0.305	-0.305	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.000	-0.021	14.198	0.177	0.177	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.083	0.028	20.167	-0.607	-0.607	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.003	0.027	22.937	0.542	0.542	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.008	23.659	-0.312	-0.312	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.014	0.006	25.629	0.406	0.406	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.037	0.006	26.691	0.031	0.031	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.042	0.032	28.108	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.031	-0.010	28.003	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.003	0.038	27.829	0.044	0.044	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.049	0.007	28.515	-0.413	-0.413	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.041	-0.057	29.184	-0.376	-0.376	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.012	0.015	29.565	0.288	0.288	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.020	-0.003	25.139	0.040	0.040	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.019	-0.002	29.441	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.072	0.042	30.488	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.049	0.017	31.696	-0.199	-0.199	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.041	-0.017	34.320	-0.395	-0.395	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.029	0.015	35.488	-0.250	-0.250	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.837	-0.896	33.886	8.164	8.164	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.029	0.002	31.759	0.265	0.265	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.002	-0.017	27.599	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.011	-0.009	26.544	0.414	0.414	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.018	0.010	26.649	-0.361	-0.361	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.065	0.050	23.209	0.571	0.571	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.057	-0.045	22.794	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.019	-0.021	21.867	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.882	0.967	18.711	-13.579	-13.579	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.026	-0.004	14.638	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.016	0.007	11.231	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.045	0.010	10.550	0.203	0.203	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.013	0.023	6.783	0.494	0.494	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.740	-0.849	5.212	43.907	43.907	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.873	0.908	6.675	-34.282	-34.282	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.934	-0.964	9.291	28.181	28.181	0.000	0.000	0.000	0.000
221	A	221	HIS	1	0.798	0.874	9.601	-31.516	-31.516	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.005	-0.010	12.223	-0.331	-0.331	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.011	0.000	14.163	0.271	0.271	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.062	-0.029	16.209	-0.545	-0.545	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.010	-0.003	17.767	0.649	0.649	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.071	0.032	19.523	-0.664	-0.664	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.055	-0.028	21.458	0.475	0.475	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.034	0.015	23.256	-0.408	-0.408	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.017	-0.010	24.898	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.096	0.054	26.129	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.014	-0.008	27.063	-0.069	-0.069	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.048	-0.043	27.097	-0.411	-0.411	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.040	0.022	27.110	-0.279	-0.279	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.973	0.991	29.910	-8.995	-8.995	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.847	0.931	32.449	-8.698	-8.698	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.005	-0.005	31.808	-0.292	-0.292	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.023	0.014	32.450	-0.224	-0.224	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.048	-0.041	35.862	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.838	-0.876	37.705	7.865	7.865	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.873	0.922	36.476	-8.213	-8.213	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.003	0.000	38.981	-0.107	-0.107	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.836	-0.908	40.602	6.535	6.535	0.000	0.000	0.000	0.000

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