FMO DATABASE

FMODB ID: 6YKMZ

Calculation Name: 1P3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EXR9

Base Structure: X-ray

Registration Date: 2023-09-23

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2433838.535323
FMO2-HF: Nuclear repulsion	2353156.189834
FMO2-HF: Total energy	-80682.34549
FMO2-MP2: Total energy	-80915.98017

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:VAL)

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

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.
-17.253	-17.508	29.759	-12.926	-16.576	-0.088

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / 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].
3	A	3	ILE	0	-0.044	-0.020	2.417	-2.068	1.144	0.929	-1.512	-2.628	0.004
4	A	4	GLY	0	0.007	0.011	4.936	0.281	0.372	-0.001	-0.009	-0.082	0.000
5	A	5	ASP	-1	-0.930	-0.960	8.459	-0.828	-0.828	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.789	-0.859	8.884	-1.592	-1.592	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.034	0.005	9.703	0.287	0.287	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.658	0.776	6.640	1.614	1.614	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.013	0.005	11.048	0.116	0.116	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.793	0.886	14.312	0.182	0.182	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	-0.003	15.575	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.020	0.011	18.003	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.024	-0.004	21.690	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.026	-0.016	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.963	0.983	22.148	0.084	0.084	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.018	-0.001	23.864	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.038	23.166	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.001	-0.019	18.836	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.017	-0.050	16.850	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.017	0.010	19.680	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.032	-0.005	20.802	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.032	-0.009	14.762	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.017	0.003	17.328	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.029	0.022	14.873	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.034	-0.026	15.790	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.033	0.008	16.705	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.027	0.005	16.005	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.008	-0.006	20.417	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.012	19.840	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.034	-0.010	14.838	0.041	0.041	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.034	0.012	13.453	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.189	-0.061	11.934	0.241	0.241	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.043	0.024	11.174	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.045	0.029	13.232	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.033	-0.007	15.869	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.003	0.013	18.225	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.000	-0.011	20.834	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.014	-0.016	23.576	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.017	26.656	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.000	0.005	27.829	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.832	0.925	24.807	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.011	0.016	18.928	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.010	0.007	16.952	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.036	-0.015	14.429	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.009	-0.021	10.778	0.122	0.122	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.043	0.025	14.430	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.806	0.867	10.004	-1.136	-1.136	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.002	0.018	15.420	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.029	0.011	18.341	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.004	0.013	17.337	0.061	0.061	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.051	0.003	16.731	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.001	0.015	17.493	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.001	-0.013	19.407	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.926	0.968	21.641	-0.291	-0.291	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.022	0.026	22.198	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.023	-0.016	21.743	0.038	0.038	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.053	-0.033	18.835	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.014	0.004	21.997	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.827	0.889	22.848	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.063	0.022	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.022	-0.004	22.471	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.018	-0.010	20.909	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.044	0.003	20.594	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.018	0.005	20.304	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.030	0.019	19.884	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.046	0.009	19.255	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.058	0.014	18.778	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.787	-0.861	20.006	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.028	0.005	20.532	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.000	0.017	21.990	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.005	0.001	23.668	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.018	-0.020	24.512	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.060	-0.039	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.021	0.029	26.905	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.000	-0.023	25.603	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.055	-0.008	25.650	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.002	-0.018	25.701	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.046	0.006	19.858	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.013	0.000	25.840	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.878	-0.924	27.279	0.140	0.140	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.012	-0.008	22.491	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.029	0.012	23.967	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.010	-0.004	20.831	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.026	0.026	20.892	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.065	0.012	23.273	0.023	0.023	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.029	0.025	23.096	0.010	0.010	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.007	0.011	14.640	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.006	0.002	20.349	0.033	0.033	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.031	-0.022	22.729	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.028	-0.031	20.445	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.007	0.013	17.541	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.052	-0.012	15.517	0.078	0.078	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.077	0.003	11.120	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.018	0.000	14.038	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.019	-0.013	16.816	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.732	-0.817	12.423	0.757	0.757	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.057	-0.035	14.592	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.011	0.004	17.127	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.032	-0.010	19.290	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.008	-0.004	19.318	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.896	0.946	23.197	-0.090	-0.090	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.005	-0.016	24.936	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.805	-0.897	27.449	0.061	0.061	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.007	0.012	29.983	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.003	-0.010	29.693	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.065	0.032	25.997	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.021	0.005	26.881	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.039	-0.036	27.706	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.032	0.004	30.006	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.023	-0.011	24.712	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.010	0.018	26.540	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.059	-0.050	23.935	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.872	0.947	19.918	0.114	0.114	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.003	-0.001	23.124	0.023	0.023	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.000	-0.006	21.005	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.863	0.928	21.547	0.171	0.171	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.032	0.009	22.135	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.048	-0.024	19.198	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.011	-0.001	22.667	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.006	-0.018	20.125	0.016	0.016	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.002	-0.014	15.885	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.047	-0.044	16.542	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.006	-0.002	16.927	0.033	0.033	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.069	-0.028	17.572	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.024	-0.016	16.405	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.029	-0.018	11.374	0.070	0.070	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.827	0.902	13.448	0.336	0.336	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.014	0.014	7.660	0.116	0.116	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.004	-0.029	10.777	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.004	-0.004	10.899	0.092	0.092	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.041	-0.034	11.198	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.028	0.007	7.314	0.170	0.170	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.068	0.003	8.903	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.823	-0.889	7.661	-0.645	-0.645	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.900	0.943	9.655	0.750	0.750	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.041	0.010	12.200	0.037	0.037	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.941	0.981	9.468	-0.124	-0.124	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.022	-0.017	13.571	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.072	-0.052	15.318	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.030	0.026	17.437	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.829	0.910	18.117	0.110	0.110	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.034	0.017	16.155	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.029	-0.023	15.785	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.012	0.018	14.271	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.002	-0.007	10.998	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.753	-0.844	11.554	-0.468	-0.468	0.000	0.000	0.000	0.000
147	A	148	MET	0	0.049	0.061	9.286	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.013	-0.012	11.608	0.062	0.062	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.033	0.018	12.271	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.006	0.008	13.332	0.078	0.078	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.020	0.000	12.335	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.003	-0.002	10.576	0.079	0.079	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.941	0.982	9.782	0.304	0.304	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.708	-0.810	13.351	-0.218	-0.218	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.781	-0.854	14.456	0.060	0.060	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.014	-0.013	17.044	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.047	-0.021	17.336	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.020	0.001	11.693	0.018	0.018	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.021	0.007	12.668	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.054	-0.064	8.108	0.055	0.055	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.036	-0.024	6.204	0.187	0.187	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.038	0.007	5.727	-0.211	-0.211	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.018	0.009	6.424	-0.318	-0.318	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.734	-0.868	4.587	-4.384	-4.252	-0.001	-0.031	-0.100	0.000
165	A	166	THR	0	-0.082	-0.054	2.277	0.609	2.036	2.604	-1.694	-2.337	-0.013
166	A	167	PHE	0	0.035	0.016	2.183	-3.285	-3.569	3.971	-1.451	-2.236	-0.025
167	A	168	SER	0	0.028	0.019	4.161	-0.194	-0.106	-0.001	-0.014	-0.072	0.000
168	A	169	GLY	0	0.074	0.040	6.926	-0.475	-0.475	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.017	0.005	5.572	-0.499	-0.499	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.024	0.009	7.737	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.062	0.033	9.011	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.025	-0.040	9.326	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.017	-0.002	11.264	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.032	0.001	10.616	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.043	-0.018	13.654	0.074	0.074	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.700	-0.846	16.616	-0.251	-0.251	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.016	-0.002	19.116	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.054	-0.022	21.614	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.025	-0.016	20.459	0.033	0.033	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.029	0.020	21.505	0.037	0.037	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.015	-0.012	16.954	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.013	0.000	16.248	0.025	0.025	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.082	0.026	14.931	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.080	-0.023	12.117	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.059	0.060	4.106	-0.644	-0.500	-0.001	-0.015	-0.128	0.000
186	A	187	ASN	0	-0.045	-0.044	8.199	0.053	0.053	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.016	0.005	5.813	0.415	0.415	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.061	0.038	2.803	-1.154	-0.497	0.361	-0.400	-0.618	0.002
189	A	190	TYR	0	-0.028	-0.039	3.479	-0.337	-0.254	0.009	0.188	-0.280	0.000
190	A	191	SER	0	0.011	-0.009	5.059	-0.290	-0.228	-0.001	0.000	-0.061	0.000
191	A	192	ASN	0	-0.019	-0.013	6.661	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.030	0.029	2.598	-0.158	0.159	0.774	-0.348	-0.742	0.002
193	A	194	THR	0	-0.021	-0.013	2.461	-2.552	-2.152	1.910	-0.683	-1.628	-0.019
194	A	195	ILE	0	-0.044	-0.009	3.774	-0.459	-0.194	0.004	-0.058	-0.210	0.000
195	A	196	ASN	0	-0.014	0.007	1.804	-1.018	-8.000	19.203	-6.845	-5.376	-0.039
196	A	197	GLY	0	0.066	0.008	4.477	0.016	0.149	-0.001	-0.054	-0.078	0.000
197	A	198	GLY	0	0.005	0.011	7.661	0.299	0.299	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.018	0.001	10.442	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.832	0.902	14.227	0.048	0.048	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.016	-0.001	16.511	0.041	0.041	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.016	0.002	19.550	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.040	0.003	21.963	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.071	0.044	23.104	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.026	-0.006	17.239	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.023	-0.007	22.014	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.929	-0.952	24.595	0.045	0.045	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.013	0.002	22.727	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.000	-0.012	20.769	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.014	-0.013	24.855	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.026	0.028	27.663	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.028	0.012	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.901	0.949	25.249	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.003	0.013	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.051	0.010	30.121	0.003	0.003	0.000	0.000	0.000	0.000

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