FMO DATABASE

FMODB ID: 89NMY

Calculation Name: 1R3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R3D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQM4

Base Structure: X-ray

Registration Date: 2023-09-22

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3374243.798028
FMO2-HF: Nuclear repulsion	3276127.977622
FMO2-HF: Total energy	-98115.820406
FMO2-MP2: Total energy	-98405.03292

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-2.522	-0.359	-0.011	-0.951	-1.201	0.003

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.019

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	2	LEU	0	0.003	0.004	3.535	-0.326	1.603	-0.015	-0.893	-1.021	0.003
4	A	3	SER	0	0.021	0.007	5.537	0.745	0.745	0.000	0.000	0.000	0.000
5	A	4	ASN	0	-0.064	-0.049	7.626	-0.131	-0.131	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.014	0.012	10.944	0.168	0.168	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.004	0.012	14.047	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.039	-0.039	16.208	0.070	0.070	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.015	-0.015	19.938	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.011	0.008	21.867	0.017	0.017	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.976	0.984	20.022	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.045	0.029	17.519	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.035	-0.027	20.711	0.017	0.017	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.060	0.023	22.943	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.936	0.962	25.219	0.071	0.071	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.023	0.011	24.080	0.004	0.004	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.048	0.028	23.225	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.010	0.013	15.754	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.004	-0.002	20.447	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.006	0.000	14.619	0.010	0.010	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.012	-0.010	16.763	0.010	0.010	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.017	0.016	13.699	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	22	HIS	0	0.021	0.024	13.801	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.044	0.012	16.692	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.031	-0.013	16.967	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.010	-0.004	17.580	0.029	0.029	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.020	0.008	18.176	0.039	0.039	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.022	-0.003	15.020	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.053	0.014	14.560	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.011	0.000	15.948	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.813	-0.879	18.938	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.011	-0.019	17.711	0.021	0.021	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.001	0.012	21.540	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.049	0.020	23.474	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.023	0.005	24.404	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.018	0.000	20.238	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.019	-0.020	24.916	0.014	0.014	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.034	-0.021	28.095	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.003	-0.017	24.580	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.014	0.009	27.258	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.897	0.960	28.199	0.033	0.033	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.013	0.010	28.828	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.013	-0.006	28.261	0.007	0.007	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.038	-0.024	24.370	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.017	0.024	20.029	0.022	0.022	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.037	0.008	19.868	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.005	0.009	12.184	0.043	0.043	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.001	0.023	15.026	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.003	-0.015	9.837	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.785	-0.898	9.845	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.030	-0.028	8.984	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.084	0.018	7.052	0.191	0.191	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.019	-0.003	8.889	0.081	0.081	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.034	-0.018	10.989	0.121	0.121	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.081	0.045	11.334	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.064	-0.038	13.600	0.027	0.027	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.042	-0.022	9.046	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.007	0.029	9.786	0.127	0.127	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.013	-0.017	13.919	0.024	0.024	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.804	-0.900	7.265	-2.007	-2.007	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.009	-0.008	8.835	-0.390	-0.390	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.033	-0.014	9.832	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.857	-0.930	8.580	-1.525	-1.525	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.033	-0.007	4.262	-1.030	-0.796	0.004	-0.058	-0.180	0.000
65	A	71	ILE	0	-0.027	0.000	7.049	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.783	-0.862	9.963	-1.066	-1.066	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.015	-0.004	5.745	0.058	0.058	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.022	-0.019	6.960	0.184	0.184	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.012	-0.006	8.388	0.493	0.493	0.000	0.000	0.000	0.000
70	A	76	GLN	0	0.002	0.002	9.707	0.199	0.199	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.038	-0.012	7.645	0.217	0.217	0.000	0.000	0.000	0.000
72	A	78	HIS	0	-0.084	-0.046	9.772	0.348	0.348	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.057	-0.027	13.247	0.043	0.043	0.000	0.000	0.000	0.000
74	A	80	THR	0	0.028	0.020	14.725	0.005	0.005	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.052	0.010	17.349	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.948	-0.980	19.360	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.088	-0.036	19.073	0.015	0.015	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.013	0.012	20.543	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.012	0.003	17.502	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.002	0.003	20.655	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.006	0.008	16.584	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.007	0.002	19.208	0.035	0.035	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.018	0.015	18.784	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	90	TYR	0	0.010	0.011	19.506	0.041	0.041	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.016	-0.015	20.005	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.041	-0.019	15.614	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.088	0.046	16.317	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.002	0.000	17.343	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.812	0.887	19.754	0.353	0.353	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.022	-0.007	13.217	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.035	0.019	16.526	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	98	MET	0	-0.015	0.000	18.069	0.019	0.019	0.000	0.000	0.000	0.000
93	A	99	HIS	0	0.015	0.007	17.483	0.055	0.055	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.025	0.001	17.115	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.051	-0.026	17.807	0.017	0.017	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.018	-0.007	21.012	0.028	0.028	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.030	-0.024	17.239	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.005	0.021	20.137	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.014	-0.009	14.888	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.004	-0.014	13.825	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.010	-0.004	16.714	0.044	0.044	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.800	0.878	9.347	1.127	1.127	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.011	-0.001	13.534	0.038	0.038	0.000	0.000	0.000	0.000
104	A	110	ASN	0	-0.019	0.002	17.425	0.017	0.017	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.008	-0.012	18.417	0.017	0.017	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.880	0.939	21.671	0.193	0.193	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.038	0.008	23.889	0.024	0.024	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.021	0.001	22.708	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.012	0.007	23.139	0.029	0.029	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.039	-0.018	21.982	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.749	-0.851	23.676	-0.164	-0.164	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.063	0.034	24.416	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.004	0.001	23.675	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	120	HIS	0	0.017	0.024	24.310	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	PHE	0	0.109	0.042	24.821	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.011	0.000	26.558	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.029	-0.015	27.247	0.011	0.011	0.000	0.000	0.000	0.000
118	A	124	GLN	0	0.011	-0.004	30.112	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.809	-0.890	32.754	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.001	-0.020	32.337	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.881	-0.943	33.236	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.905	-0.958	32.373	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.832	0.933	27.449	0.221	0.221	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.000	-0.003	29.289	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.020	0.013	31.219	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.853	0.902	25.215	0.190	0.190	0.000	0.000	0.000	0.000
127	A	133	TRP	0	0.002	-0.002	22.071	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.029	0.020	27.232	0.006	0.006	0.000	0.000	0.000	0.000
129	A	135	HIS	0	0.004	0.004	27.166	0.014	0.014	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.764	-0.845	23.757	-0.203	-0.203	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.005	-0.011	24.779	0.005	0.005	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.014	0.011	26.160	0.012	0.012	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.008	-0.001	25.111	0.013	0.013	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.008	0.002	22.148	0.010	0.010	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.003	-0.001	23.529	0.009	0.009	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.794	0.864	26.055	0.069	0.069	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.009	-0.013	21.829	0.009	0.009	0.000	0.000	0.000	0.000
138	A	144	SER	0	-0.071	-0.045	22.367	0.014	0.014	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.048	-0.018	23.367	0.010	0.010	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.009	0.014	26.712	0.003	0.003	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.025	0.013	26.803	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.038	0.022	21.765	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.846	-0.936	25.989	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	HIS	0	0.027	0.009	28.647	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.045	-0.007	26.044	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.034	-0.022	23.591	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.032	0.012	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.820	-0.878	30.974	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	155	TRP	0	-0.047	-0.021	23.413	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.017	-0.013	23.972	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	157	GLN	0	0.014	0.019	30.113	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.087	-0.030	26.896	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.048	0.015	32.080	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.033	-0.013	28.172	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.016	-0.013	25.822	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.033	-0.019	31.899	0.009	0.009	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.044	-0.046	33.429	0.005	0.005	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.042	0.003	30.029	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	ASN	0	0.059	0.031	34.742	0.003	0.003	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.024	-0.011	35.504	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.800	-0.899	35.412	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.021	0.016	32.349	0.003	0.003	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.845	0.912	31.071	0.061	0.061	0.000	0.000	0.000	0.000
164	A	170	GLN	0	0.000	-0.002	30.679	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.027	-0.015	28.885	0.007	0.007	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.039	-0.012	25.650	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.006	0.008	26.085	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.016	0.011	26.658	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.019	-0.008	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.769	0.854	21.180	0.111	0.111	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.024	-0.017	22.073	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.000	0.004	20.312	0.011	0.011	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.104	-0.061	17.483	0.006	0.006	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.035	0.029	15.277	0.011	0.011	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.057	0.019	17.833	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	182	SER	0	0.040	0.002	18.256	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.019	0.011	13.544	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.017	0.017	15.101	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	185	ALA	0	-0.002	0.003	17.319	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	186	HIS	0	0.021	0.007	15.020	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	187	MET	0	0.008	0.016	11.067	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.047	0.002	15.214	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	189	LEU	0	0.034	0.008	18.943	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.025	0.000	14.845	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	191	THR	0	-0.023	-0.018	14.807	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.007	-0.017	17.698	0.019	0.019	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.011	-0.010	21.389	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.039	-0.003	23.818	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.841	0.911	19.565	0.325	0.325	0.000	0.000	0.000	0.000
190	A	196	GLN	0	-0.037	0.001	21.755	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	197	PRO	0	0.003	0.007	22.411	0.032	0.032	0.000	0.000	0.000	0.000
192	A	198	TYR	0	0.008	-0.015	25.353	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.009	-0.009	22.258	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.029	0.000	26.552	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	201	PRO	0	0.042	0.021	29.487	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	ALA	0	0.000	0.003	26.312	0.003	0.003	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.030	-0.026	23.917	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	204	GLN	0	-0.016	-0.013	27.773	0.004	0.004	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.017	0.010	30.215	0.012	0.012	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.063	-0.014	24.673	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.960	0.963	28.849	0.190	0.190	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.036	-0.004	23.596	0.010	0.010	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.022	0.024	27.678	0.001	0.001	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.029	0.004	25.502	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	211	HIS	0	-0.030	0.002	27.366	0.021	0.021	0.000	0.000	0.000	0.000
206	A	212	TYR	0	0.011	-0.019	27.197	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	213	VAL	0	-0.016	-0.010	27.853	0.018	0.018	0.000	0.000	0.000	0.000
208	A	214	CYS	0	-0.056	-0.012	28.831	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.069	0.034	31.363	0.006	0.006	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.849	-0.937	33.381	-0.076	-0.076	0.000	0.000	0.000	0.000
211	A	217	GLN	0	-0.010	-0.016	36.102	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.784	-0.878	30.823	-0.138	-0.138	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.015	-0.004	34.396	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.984	0.996	31.358	0.140	0.140	0.000	0.000	0.000	0.000
215	A	221	PHE	0	-0.031	-0.047	27.051	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.031	-0.020	31.934	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.058	0.043	34.898	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.021	-0.001	29.987	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	ALA	0	-0.016	-0.009	32.272	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.910	-0.927	33.292	-0.104	-0.104	0.000	0.000	0.000	0.000
221	A	227	SER	0	-0.069	-0.056	36.114	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	SER	0	-0.047	-0.027	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.016	0.000	34.194	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.018	-0.002	29.168	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.018	0.004	32.087	0.011	0.011	0.000	0.000	0.000	0.000
226	A	232	TYR	0	0.009	-0.016	32.065	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.009	-0.012	32.283	0.014	0.014	0.000	0.000	0.000	0.000
228	A	234	GLN	0	0.047	0.010	33.159	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.060	-0.036	32.470	0.007	0.007	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.032	0.020	35.357	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	GLN	0	-0.085	-0.061	36.944	0.002	0.002	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.049	0.028	32.459	0.001	0.001	0.000	0.000	0.000	0.000
233	A	239	GLY	0	-0.006	0.005	32.747	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	HIS	1	0.796	0.886	25.094	0.172	0.172	0.000	0.000	0.000	0.000
235	A	241	ASN	0	-0.028	-0.008	26.294	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	242	VAL	0	0.116	0.056	27.498	0.013	0.013	0.000	0.000	0.000	0.000
237	A	243	HIS	1	0.787	0.874	22.907	0.184	0.184	0.000	0.000	0.000	0.000
238	A	244	HIS	0	-0.061	-0.038	23.344	0.006	0.006	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.788	-0.854	27.806	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	246	GLN	0	-0.037	-0.025	30.761	0.011	0.011	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.002	0.006	28.294	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	248	GLN	0	0.011	0.008	29.761	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.019	0.001	32.463	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	250	PHE	0	0.045	0.011	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	251	ALA	0	0.024	0.004	28.117	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.956	0.984	29.128	0.071	0.071	0.000	0.000	0.000	0.000
247	A	253	ILE	0	0.001	0.010	29.200	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	254	VAL	0	0.010	-0.003	24.871	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	255	GLN	0	-0.044	-0.027	27.854	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	256	ALA	0	-0.015	0.006	30.350	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	MET	0	0.010	0.023	26.878	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.006	0.005	26.107	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	259	HIS	0	0.008	-0.012	29.006	0.001	0.001	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.087	-0.036	30.849	0.001	0.001	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.071	-0.042	26.120	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.073	-0.038	28.071	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.925	-0.950	31.124	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)