FMO DATABASE

FMODB ID: LJ1Q9

Calculation Name: 4OR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OR8

Chain ID: A

ChEMBL ID:

UniProt ID: P35256

Base Structure: X-ray

Registration Date: 2023-06-20

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2711400.523292
FMO2-HF: Nuclear repulsion	2621952.955758
FMO2-HF: Total energy	-89447.567534
FMO2-MP2: Total energy	-89709.462687

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:-2:ASP)

Summations of interaction energy for fragment #1(A:-2:ASP)

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.
-51.312	-48.285	-0.036	-1.639	-1.353	0.007

Interaction energy analysis for fragmet #1(A:-2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.982 / q_NPA : -0.979

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	0	LYS	1	0.829	0.907	3.803	-29.941	-26.914	-0.036	-1.639	-1.353	0.007
4	A	1	MET	0	0.025	0.014	7.019	-1.894	-1.894	0.000	0.000	0.000	0.000
5	A	2	ALA	0	-0.041	-0.023	10.039	-0.380	-0.380	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.842	-0.912	12.969	22.531	22.531	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.005	-0.005	16.025	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.028	0.007	18.195	0.005	0.005	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.022	0.011	20.225	-0.311	-0.311	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.929	0.955	16.653	-17.657	-17.657	0.000	0.000	0.000	0.000
11	A	8	TYR	0	-0.012	-0.001	21.031	0.228	0.228	0.000	0.000	0.000	0.000
12	A	9	ASN	0	0.009	0.013	25.057	-0.301	-0.301	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.014	-0.007	27.805	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.017	0.019	30.995	-0.184	-0.184	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.041	0.027	52.352	0.032	0.032	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.053	-0.028	51.809	0.014	0.014	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.786	-0.907	55.502	5.418	5.418	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.050	0.028	58.281	0.066	0.066	0.000	0.000	0.000	0.000
19	A	24	ASN	0	0.001	0.007	60.179	0.082	0.082	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.026	-0.021	54.678	0.073	0.073	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.003	0.000	54.769	0.083	0.083	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.021	0.013	56.694	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.899	0.932	56.573	-5.595	-5.595	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.007	-0.006	49.749	0.089	0.089	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.009	-0.009	54.010	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.829	0.910	49.708	-6.088	-6.088	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.804	-0.879	48.903	6.446	6.446	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.022	-0.004	47.913	0.143	0.143	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.047	0.017	43.166	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.015	0.000	39.148	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.022	0.016	39.122	0.144	0.144	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.035	-0.028	40.018	0.042	0.042	0.000	0.000	0.000	0.000
33	A	38	TRP	0	-0.033	-0.014	43.154	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	39	THR	0	0.001	0.005	44.567	0.196	0.196	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.003	-0.002	46.322	-0.169	-0.169	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.807	0.889	48.020	-6.536	-6.536	0.000	0.000	0.000	0.000
37	A	42	TRP	0	0.005	-0.001	49.909	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.052	0.011	50.527	0.107	0.107	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.047	-0.035	48.012	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	45	PHE	0	-0.018	0.005	45.327	0.174	0.174	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.022	-0.018	44.013	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.006	0.004	43.483	0.191	0.191	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.026	0.005	40.180	-0.169	-0.169	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.023	-0.014	41.136	0.121	0.121	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.028	0.031	38.705	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.011	-0.017	40.799	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.005	-0.011	37.594	0.020	0.020	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.027	0.017	39.906	0.007	0.007	0.000	0.000	0.000	0.000
49	A	54	MET	0	-0.009	0.004	40.404	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.031	0.003	41.623	-0.205	-0.205	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.038	0.031	39.193	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.040	0.015	42.943	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.070	0.025	45.817	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.040	-0.009	44.785	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.011	0.007	42.853	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.833	0.949	46.886	-5.777	-5.777	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.035	-0.029	50.283	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.025	-0.013	48.964	0.031	0.031	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.003	0.022	47.365	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.026	-0.020	43.460	0.157	0.157	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.078	0.043	39.312	-0.132	-0.132	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.024	-0.020	42.299	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.864	-0.914	36.725	7.957	7.957	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.019	-0.023	37.419	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	70	GLN	0	0.007	-0.010	42.435	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	71	GLN	0	0.030	0.019	39.527	-0.226	-0.226	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.022	0.014	41.371	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.823	0.895	44.273	-6.298	-6.298	0.000	0.000	0.000	0.000
69	A	74	ASN	0	0.005	-0.003	47.489	-0.231	-0.231	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.015	0.033	44.096	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.022	0.011	43.838	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.038	0.015	49.107	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	78	HIS	0	-0.039	-0.017	52.104	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.005	0.004	49.043	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.012	-0.004	45.811	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.851	0.933	50.935	-5.904	-5.904	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.047	0.007	53.758	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.023	0.005	56.699	0.046	0.046	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.829	0.929	59.242	-5.137	-5.137	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.011	-0.005	54.058	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.036	-0.037	55.657	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.006	0.008	49.437	0.033	0.033	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.003	0.005	51.459	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.800	-0.895	49.299	6.331	6.331	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.070	0.013	45.082	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.001	-0.004	47.376	0.017	0.017	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.017	-0.001	49.516	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.009	0.010	48.277	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.010	0.003	45.813	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.799	0.917	48.879	-5.555	-5.555	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.020	0.011	52.464	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.009	-0.005	45.840	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.006	0.001	49.799	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.042	0.009	51.413	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.025	-0.017	52.243	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.006	0.017	50.266	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.025	-0.009	52.050	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.829	0.914	55.213	-5.393	-5.393	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.813	-0.878	51.223	6.121	6.121	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.028	0.000	54.421	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.813	-0.900	50.077	6.295	6.295	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.027	0.010	53.055	0.005	0.005	0.000	0.000	0.000	0.000
103	A	108	GLN	0	-0.001	-0.005	54.722	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.053	-0.027	56.723	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.059	-0.027	55.678	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	111	LEU	0	-0.008	0.006	57.252	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.043	0.015	60.414	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.067	0.018	64.173	0.026	0.026	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.017	0.017	66.742	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	115	PHE	0	0.030	0.000	58.283	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.879	0.944	61.810	-5.112	-5.112	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.017	0.010	63.291	0.054	0.054	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.024	0.006	62.295	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.023	0.007	58.128	0.036	0.036	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.014	-0.002	60.342	0.129	0.129	0.000	0.000	0.000	0.000
116	A	121	MET	0	0.000	0.001	62.439	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.009	0.004	58.600	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.027	-0.007	57.694	0.019	0.019	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.859	-0.953	59.152	4.972	4.972	0.000	0.000	0.000	0.000
120	A	125	TRP	0	-0.012	0.008	57.794	0.025	0.025	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.029	-0.012	54.526	0.025	0.025	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.061	-0.032	55.838	0.059	0.059	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.061	-0.032	58.412	0.009	0.009	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.920	-0.939	60.692	4.874	4.874	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.037	-0.030	57.925	0.115	0.115	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.032	0.028	59.625	0.063	0.063	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.028	0.011	58.356	0.035	0.035	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.008	-0.006	58.851	0.093	0.093	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.014	0.026	61.140	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	135	HIS	0	0.003	-0.006	63.643	0.087	0.087	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.010	0.005	64.090	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.003	-0.007	67.996	0.010	0.010	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.049	0.006	70.778	0.011	0.011	0.000	0.000	0.000	0.000
134	A	139	ASN	0	0.000	0.004	71.806	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.007	-0.006	70.127	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.060	-0.014	66.587	0.047	0.047	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.024	0.030	69.962	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.040	-0.021	65.665	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.024	0.011	66.697	0.038	0.038	0.000	0.000	0.000	0.000
140	A	145	LEU	0	-0.006	-0.010	62.281	0.040	0.040	0.000	0.000	0.000	0.000
141	A	146	THR	0	0.038	0.005	60.453	0.041	0.041	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.054	-0.003	55.873	0.096	0.096	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.863	-0.930	55.465	5.891	5.891	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.001	0.026	55.720	0.064	0.064	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.071	0.028	55.508	0.039	0.039	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.869	0.932	51.366	-5.930	-5.930	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.005	-0.002	51.469	0.137	0.137	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.016	0.018	52.889	0.030	0.030	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.051	-0.018	49.297	0.070	0.070	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.002	-0.002	48.089	0.140	0.140	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.034	0.016	48.326	0.096	0.096	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.008	-0.003	47.859	0.041	0.041	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.896	0.949	42.032	-7.479	-7.479	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.010	-0.001	44.463	0.272	0.272	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.019	0.007	45.912	0.056	0.056	0.000	0.000	0.000	0.000
156	A	161	PHE	0	-0.030	-0.035	42.972	0.037	0.037	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.043	-0.029	39.681	0.086	0.086	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.835	0.900	41.751	-6.297	-6.297	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.019	0.018	43.601	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.069	-0.029	36.745	0.119	0.119	0.000	0.000	0.000	0.000
161	A	166	THR	0	-0.059	-0.033	38.546	0.172	0.172	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.037	0.005	40.698	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	168	HIS	0	-0.024	-0.005	37.563	0.368	0.368	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.004	-0.004	35.939	-0.174	-0.174	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.002	-0.006	38.931	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.061	-0.035	39.071	0.115	0.115	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.869	-0.935	39.447	7.369	7.369	0.000	0.000	0.000	0.000
168	A	173	HIS	0	0.027	0.008	36.268	0.032	0.032	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.006	0.007	41.970	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.840	0.932	37.210	-7.985	-7.985	0.000	0.000	0.000	0.000
171	A	176	PRO	0	0.050	0.017	43.303	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.056	0.028	42.906	0.137	0.137	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.005	-0.014	44.067	0.087	0.087	0.000	0.000	0.000	0.000
174	A	179	ILE	0	0.006	0.023	47.164	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.869	-0.931	49.521	5.713	5.713	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.000	-0.003	53.134	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.894	0.960	56.066	-5.051	-5.051	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.034	0.013	58.532	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	184	THR	0	0.024	-0.010	62.074	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.021	0.002	65.114	0.004	0.004	0.000	0.000	0.000	0.000
181	A	186	GLN	0	0.009	-0.009	59.253	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.070	-0.030	56.581	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.006	0.004	52.944	0.014	0.014	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.010	0.010	49.967	0.010	0.010	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.012	-0.004	46.037	0.055	0.055	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.004	-0.015	44.289	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.825	0.926	35.822	-8.133	-8.133	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.006	-0.016	39.958	0.035	0.035	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.051	0.003	34.731	0.143	0.143	0.000	0.000	0.000	0.000
190	A	195	MET	0	-0.024	-0.010	35.392	0.097	0.097	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.001	0.001	37.302	0.026	0.026	0.000	0.000	0.000	0.000
192	A	197	PHE	0	0.006	0.010	39.515	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.013	-0.015	43.077	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	199	VAL	0	0.002	0.015	45.854	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.784	-0.879	49.143	5.851	5.851	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.013	-0.002	52.282	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.839	0.889	53.343	-5.710	-5.710	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.960	0.970	58.716	-5.147	-5.147	0.000	0.000	0.000	0.000
199	A	204	ILE	0	0.025	0.019	62.427	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	216	SER	0	-0.004	-0.023	66.979	0.007	0.007	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.818	-0.911	60.034	5.209	5.209	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.040	0.010	61.017	0.053	0.053	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.018	0.009	54.917	0.012	0.012	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.001	0.005	54.623	0.005	0.005	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.015	-0.001	48.413	0.043	0.043	0.000	0.000	0.000	0.000
206	A	222	GLY	0	0.049	0.027	48.692	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.045	-0.012	40.822	0.017	0.017	0.000	0.000	0.000	0.000
208	A	224	VAL	0	0.002	0.008	42.994	0.000	0.000	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.029	0.010	38.526	0.100	0.100	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.721	-0.856	34.802	8.792	8.792	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.010	0.001	35.479	0.020	0.020	0.000	0.000	0.000	0.000
212	A	228	VAL	0	-0.021	-0.006	36.967	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	229	LEU	0	0.027	0.007	40.250	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	230	ARG	1	0.870	0.918	33.256	-9.107	-9.107	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.815	-0.886	37.210	8.159	8.159	0.000	0.000	0.000	0.000
216	A	232	HIS	0	-0.074	-0.037	38.123	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.021	-0.022	37.971	-0.156	-0.156	0.000	0.000	0.000	0.000
218	A	234	GLN	0	-0.001	0.006	36.176	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	235	MET	0	-0.003	-0.005	39.607	-0.130	-0.130	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.858	-0.921	36.832	8.405	8.405	0.000	0.000	0.000	0.000
221	A	237	LYS	1	0.838	0.926	39.074	-8.140	-8.140	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.026	0.006	35.355	0.033	0.033	0.000	0.000	0.000	0.000
223	A	239	GLN	0	-0.040	-0.048	31.829	-0.203	-0.203	0.000	0.000	0.000	0.000
224	A	240	PRO	0	0.040	0.021	35.166	0.075	0.075	0.000	0.000	0.000	0.000
225	A	241	LEU	0	-0.001	0.025	29.822	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ASP)