FMO DATABASE

FMODB ID: YVY22

Calculation Name: 2IRM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IRM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7QD46

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	338
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5170624.809789
FMO2-HF: Nuclear repulsion	5036957.479648
FMO2-HF: Total energy	-133667.330141
FMO2-MP2: Total energy	-134050.299467

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:13:SER)

Summations of interaction energy for fragment #1(A:13: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.
-10.01	-8.133	9.102	0.451	-11.429	-0.044

Interaction energy analysis for fragmet #1(A:13:SER)

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 : -0.027

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	15	THR	0	0.025	-0.029	2.374	3.097	-1.657	3.737	4.992	-3.975	-0.021
4	A	16	ASP	-1	-0.940	-0.962	3.469	-0.115	0.073	0.009	0.119	-0.316	0.000
5	A	17	ASP	-1	-0.910	-0.942	4.572	-1.832	-1.763	-0.001	-0.008	-0.060	0.000
6	A	18	LEU	0	-0.085	-0.036	2.733	-1.731	-0.210	0.860	-0.752	-1.630	0.006
7	A	19	LYS	1	0.919	0.959	5.614	0.063	0.063	0.000	0.000	0.000	0.000
8	A	20	VAL	0	0.053	0.023	9.340	0.162	0.162	0.000	0.000	0.000	0.000
9	A	21	CYM	-1	-0.850	-0.752	11.070	0.172	0.172	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.041	-0.018	13.926	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	23	GLN	0	0.018	-0.019	17.088	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	24	THR	0	0.019	-0.078	15.308	0.015	0.015	0.000	0.000	0.000	0.000
13	A	25	GLY	0	-0.067	-0.013	17.831	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.011	-0.013	15.184	0.022	0.022	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.001	0.004	18.538	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.805	-0.905	15.721	0.187	0.187	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.003	0.007	20.098	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	30	ILE	0	-0.003	0.021	20.057	0.011	0.011	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.059	-0.031	20.539	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.014	-0.027	23.509	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.003	0.002	27.261	0.000	0.000	0.000	0.000	0.000	0.000
22	A	34	TYR	0	-0.040	-0.030	30.199	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.862	0.924	33.451	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.867	-0.931	36.772	0.039	0.039	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.839	-0.923	38.974	0.038	0.038	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.028	0.021	39.430	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.786	0.900	35.155	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	40	ARG	1	0.909	0.949	31.281	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.058	-0.025	30.199	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.839	-0.910	25.387	0.073	0.073	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.018	0.030	23.037	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.063	-0.045	19.291	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.830	-0.910	17.421	0.134	0.134	0.000	0.000	0.000	0.000
34	A	46	SER	0	-0.035	-0.040	15.997	0.010	0.010	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.787	0.867	15.371	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.750	-0.828	14.888	0.244	0.244	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.811	0.905	9.159	-0.325	-0.325	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.844	0.895	9.795	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	51	CYS	0	-0.007	0.037	6.308	0.106	0.106	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.049	-0.004	9.205	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.019	-0.009	8.404	0.038	0.038	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.029	-0.021	7.109	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	56	ASP	-1	-0.796	-0.881	8.634	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.060	-0.032	12.233	0.040	0.040	0.000	0.000	0.000	0.000
45	A	58	ASN	0	-0.116	-0.056	15.309	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.041	0.016	10.104	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.013	-0.017	10.792	0.030	0.030	0.000	0.000	0.000	0.000
48	A	61	LEU	0	0.014	0.008	6.966	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.026	-0.079	9.984	0.094	0.094	0.000	0.000	0.000	0.000
50	A	63	ALA	0	0.010	-0.008	10.044	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.020	-0.008	12.115	0.003	0.003	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.001	-0.001	10.052	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	66	SER	0	0.002	-0.022	13.409	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.012	0.017	15.500	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	68	HIS	0	0.003	0.024	16.460	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	69	ASN	0	0.049	0.008	19.864	0.001	0.001	0.000	0.000	0.000	0.000
57	A	70	GLY	0	-0.008	-0.015	18.612	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	71	VAL	0	-0.015	-0.011	12.941	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	72	THR	0	0.054	0.024	12.441	0.013	0.013	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.016	0.006	11.622	0.062	0.062	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.024	0.023	11.672	0.014	0.014	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.850	-0.928	8.321	0.446	0.446	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.014	-0.015	6.980	0.250	0.250	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.059	0.029	7.028	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.028	-0.004	5.169	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	79	GLN	0	0.040	0.002	2.195	-3.391	-2.741	3.739	-1.869	-2.521	-0.021
67	A	80	GLU	-1	-0.932	-0.967	2.963	-5.023	-3.156	0.110	-1.021	-0.956	-0.011
68	A	81	MET	0	0.017	0.002	5.682	-0.393	-0.393	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.029	-0.010	2.872	-0.501	0.342	0.592	-0.523	-0.912	0.004
70	A	83	ALA	0	-0.027	-0.014	3.345	-1.659	-0.723	0.046	-0.327	-0.654	-0.002
71	A	84	GLU	-1	-0.787	-0.836	3.810	0.761	0.840	0.002	-0.028	-0.052	0.000
72	A	85	LEU	0	-0.058	-0.031	6.618	0.123	0.123	0.000	0.000	0.000	0.000
73	A	86	LEU	0	0.028	0.015	3.817	-0.020	0.262	0.004	-0.101	-0.184	0.001
74	A	87	LEU	0	-0.054	0.005	3.609	-0.267	-0.071	0.004	-0.031	-0.169	0.000
75	A	88	GLY	0	0.023	0.002	7.615	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	89	GLN	0	0.002	-0.015	7.370	0.190	0.190	0.000	0.000	0.000	0.000
77	A	90	LEU	0	0.063	0.027	10.862	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.067	-0.030	13.661	0.004	0.004	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.007	0.007	16.099	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	93	CYS	0	-0.039	-0.009	16.585	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.012	-0.011	19.083	0.010	0.010	0.000	0.000	0.000	0.000
82	A	95	THR	0	-0.013	0.001	21.993	0.006	0.006	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.712	-0.856	21.009	0.084	0.084	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.843	-0.920	20.509	0.069	0.069	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.012	0.004	19.884	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	VAL	0	0.020	0.018	15.310	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	100	LYS	1	0.815	0.895	16.157	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.778	-0.850	17.740	0.048	0.048	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.031	-0.009	11.730	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.019	0.002	13.002	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	104	ARG	1	0.827	0.882	14.080	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.046	-0.055	15.295	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	SER	0	-0.010	-0.017	9.794	0.026	0.026	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.008	-0.009	12.237	0.019	0.019	0.000	0.000	0.000	0.000
95	A	108	MET	0	-0.063	-0.020	14.379	0.006	0.006	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.043	-0.050	11.653	0.028	0.028	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.064	0.042	9.805	0.022	0.022	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.784	-0.870	12.439	0.164	0.164	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.802	0.875	16.111	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.058	0.027	13.314	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	114	TYR	0	-0.014	0.013	14.400	0.013	0.013	0.000	0.000	0.000	0.000
102	A	115	PHE	0	0.001	-0.017	15.867	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.844	-0.898	17.213	0.065	0.065	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.073	-0.018	15.668	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.011	-0.019	17.819	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	119	ASN	0	0.011	0.021	20.770	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	120	PRO	0	-0.003	-0.005	21.685	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.000	0.016	20.423	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.032	0.014	24.583	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.014	0.002	27.018	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	124	THR	0	-0.058	-0.042	27.495	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.850	0.918	28.903	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	126	THR	0	0.003	-0.012	30.722	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.039	-0.001	32.568	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.048	-0.037	33.493	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.005	-0.003	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	LEU	0	0.014	0.024	36.781	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.077	-0.032	38.360	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.019	0.003	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.113	-0.058	41.425	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	149	VAL	0	0.037	0.005	40.550	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	LEU	0	0.013	0.008	35.473	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	GLN	0	0.017	0.011	37.394	0.001	0.001	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.995	0.986	32.995	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	153	LEU	0	-0.005	-0.013	30.430	0.003	0.003	0.000	0.000	0.000	0.000
126	A	154	ASP	-1	-0.814	-0.906	30.474	0.069	0.069	0.000	0.000	0.000	0.000
127	A	155	SER	0	-0.015	-0.003	30.488	0.003	0.003	0.000	0.000	0.000	0.000
128	A	156	LEU	0	-0.048	-0.020	26.871	0.004	0.004	0.000	0.000	0.000	0.000
129	A	157	ASN	0	0.009	0.001	26.195	0.009	0.009	0.000	0.000	0.000	0.000
130	A	158	ASN	0	0.016	-0.011	26.054	0.008	0.008	0.000	0.000	0.000	0.000
131	A	159	ALA	0	0.026	0.024	22.279	0.003	0.003	0.000	0.000	0.000	0.000
132	A	160	LEU	0	-0.027	0.002	22.046	0.014	0.014	0.000	0.000	0.000	0.000
133	A	161	SER	0	0.004	-0.014	23.092	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.064	-0.016	17.506	0.004	0.004	0.000	0.000	0.000	0.000
135	A	163	GLY	0	0.049	0.010	17.650	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.048	-0.037	14.580	0.023	0.023	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.009	0.005	16.616	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	166	ALA	0	-0.001	-0.007	13.738	0.031	0.031	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.020	-0.010	14.893	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	168	LEU	0	0.008	-0.005	10.422	0.059	0.059	0.000	0.000	0.000	0.000
141	A	169	ALA	0	0.029	0.017	13.549	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	170	LEU	0	-0.003	0.011	10.791	0.064	0.064	0.000	0.000	0.000	0.000
143	A	171	ILE	0	-0.005	-0.021	13.422	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	172	HIS	0	0.049	0.017	14.376	0.049	0.049	0.000	0.000	0.000	0.000
145	A	173	ARG	1	0.891	0.931	16.119	-0.081	-0.081	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.034	-0.020	19.168	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	175	HIS	0	0.002	0.015	20.030	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.046	-0.014	17.409	0.025	0.025	0.000	0.000	0.000	0.000
149	A	177	TYR	0	-0.071	-0.068	16.074	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.041	-0.017	16.527	0.038	0.038	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.048	0.035	16.199	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	180	ASN	0	-0.045	-0.041	16.345	0.029	0.029	0.000	0.000	0.000	0.000
153	A	181	ILE	0	0.017	0.009	16.944	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	182	GLY	0	0.043	0.030	18.888	0.018	0.018	0.000	0.000	0.000	0.000
155	A	183	ASN	0	0.004	-0.031	21.540	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	184	CYS	0	-0.076	-0.001	17.691	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.814	0.883	19.907	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.016	-0.003	19.285	0.017	0.017	0.000	0.000	0.000	0.000
159	A	187	LEU	0	-0.023	-0.012	21.253	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	188	LEU	0	-0.006	-0.008	22.894	0.012	0.012	0.000	0.000	0.000	0.000
161	A	189	CYS	0	-0.037	-0.004	24.999	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	190	LYS	1	0.948	0.960	27.772	-0.075	-0.075	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.025	-0.025	30.050	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	192	ASP	-1	-0.830	-0.925	33.426	0.052	0.052	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.897	-0.951	36.369	0.036	0.036	0.000	0.000	0.000	0.000
166	A	194	HIS	1	0.786	0.899	39.743	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.801	-0.830	35.985	0.048	0.048	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.037	-0.023	36.656	0.000	0.000	0.000	0.000	0.000	0.000
169	A	197	LEU	0	0.025	-0.017	30.580	0.003	0.003	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.013	-0.014	33.009	0.002	0.002	0.000	0.000	0.000	0.000
171	A	199	VAL	0	-0.034	-0.013	28.750	0.005	0.005	0.000	0.000	0.000	0.000
172	A	200	THR	0	-0.007	-0.002	27.405	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.037	-0.029	25.155	0.005	0.005	0.000	0.000	0.000	0.000
174	A	202	LEU	0	-0.057	-0.027	21.987	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	203	SER	0	0.040	0.036	21.194	0.002	0.002	0.000	0.000	0.000	0.000
176	A	204	VAL	0	-0.009	-0.001	22.875	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.761	-0.843	24.108	0.124	0.124	0.000	0.000	0.000	0.000
178	A	206	HIS	0	-0.044	-0.017	22.265	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	207	ASN	0	0.061	0.005	25.459	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	208	LEU	0	0.030	0.002	28.100	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.039	0.004	28.743	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	210	ASN	0	-0.041	-0.010	28.509	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.045	0.007	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	212	GLU	-1	-0.888	-0.939	31.900	0.057	0.057	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.778	-0.832	27.997	0.086	0.086	0.000	0.000	0.000	0.000
186	A	214	ALA	0	0.030	0.014	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	215	ALA	0	-0.006	-0.011	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	216	ARG	1	0.725	0.829	27.948	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	217	LEU	0	0.009	0.006	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	218	PHE	0	-0.006	0.005	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.896	0.941	34.938	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	220	LEU	0	0.020	0.030	32.721	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	221	GLY	0	-0.017	0.011	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.049	-0.016	33.804	0.000	0.000	0.000	0.000	0.000	0.000
195	A	223	MET	0	-0.017	-0.016	38.060	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	224	ALA	0	0.032	0.007	37.428	0.002	0.002	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.093	0.033	37.642	0.004	0.004	0.000	0.000	0.000	0.000
198	A	226	ASN	0	-0.103	-0.042	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	227	PHE	0	0.002	-0.022	30.817	0.003	0.003	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.897	-0.942	34.414	0.052	0.052	0.000	0.000	0.000	0.000
201	A	229	GLY	0	-0.014	-0.007	35.178	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.054	-0.017	29.360	0.003	0.003	0.000	0.000	0.000	0.000
203	A	231	PRO	0	-0.029	-0.016	28.411	0.002	0.002	0.000	0.000	0.000	0.000
204	A	232	LEU	0	0.025	0.007	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	233	TYR	0	0.026	0.021	26.427	0.010	0.010	0.000	0.000	0.000	0.000
206	A	234	SER	0	0.020	0.007	22.280	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	235	THR	0	-0.043	-0.067	25.076	0.001	0.001	0.000	0.000	0.000	0.000
208	A	236	ARG	1	0.784	0.874	22.849	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	237	CYS	0	-0.032	-0.016	19.424	0.007	0.007	0.000	0.000	0.000	0.000
210	A	238	ILE	0	0.054	0.030	13.053	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	239	GLY	0	0.016	-0.008	17.026	0.011	0.011	0.000	0.000	0.000	0.000
212	A	240	ASN	0	-0.006	-0.022	18.369	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	241	TYR	0	0.044	0.002	21.681	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.030	-0.001	23.695	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	243	GLY	0	0.029	0.011	25.340	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	244	LYS	1	0.735	0.843	20.442	-0.131	-0.131	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.059	0.032	26.403	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	246	GLY	0	0.009	-0.004	28.140	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	247	TYR	0	-0.090	-0.049	29.627	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.791	0.884	30.831	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.780	-0.867	31.214	0.060	0.060	0.000	0.000	0.000	0.000
222	A	250	CYS	0	-0.045	-0.003	30.693	0.002	0.002	0.000	0.000	0.000	0.000
223	A	251	ASN	0	0.057	0.051	32.483	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	252	PHE	0	0.024	0.012	30.230	0.004	0.004	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.051	0.028	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	SER	0	-0.018	-0.039	33.976	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	255	SER	0	-0.058	-0.025	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	256	ALA	0	0.020	0.037	34.677	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.056	-0.044	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	258	ALA	0	-0.001	0.001	33.472	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.866	-0.945	27.332	0.074	0.074	0.000	0.000	0.000	0.000
232	A	260	PRO	0	-0.004	0.001	29.639	0.001	0.001	0.000	0.000	0.000	0.000
233	A	261	VAL	0	-0.040	0.003	23.591	0.001	0.001	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.012	0.008	24.612	0.004	0.004	0.000	0.000	0.000	0.000
235	A	263	PHE	0	-0.020	-0.022	16.403	0.008	0.008	0.000	0.000	0.000	0.000
236	A	264	GLU	-1	-0.923	-0.966	22.179	0.067	0.067	0.000	0.000	0.000	0.000
237	A	265	PRO	0	-0.016	0.011	18.042	0.002	0.002	0.000	0.000	0.000	0.000
238	A	266	GLU	-1	-0.763	-0.856	20.334	0.088	0.088	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.028	-0.027	17.274	0.019	0.019	0.000	0.000	0.000	0.000
240	A	268	VAL	0	-0.021	0.001	20.267	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	269	GLY	0	0.009	-0.025	20.009	0.019	0.019	0.000	0.000	0.000	0.000
242	A	270	GLY	0	0.053	0.051	21.215	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	271	ILE	0	-0.068	-0.033	21.973	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.029	0.012	22.800	0.008	0.008	0.000	0.000	0.000	0.000
245	A	273	ILE	0	-0.016	0.003	20.273	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	274	THR	0	-0.013	-0.022	24.170	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	275	PRO	0	0.020	-0.008	27.600	0.004	0.004	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.011	0.027	29.785	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	CYS	0	-0.049	-0.016	25.368	0.002	0.002	0.000	0.000	0.000	0.000
250	A	278	ARG	1	0.901	0.939	26.542	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	279	PHE	0	0.023	-0.002	23.581	0.000	0.000	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.016	0.016	18.028	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	281	VAL	0	-0.015	-0.012	21.063	0.004	0.004	0.000	0.000	0.000	0.000
254	A	282	LEU	0	-0.014	0.002	15.201	0.002	0.002	0.000	0.000	0.000	0.000
255	A	283	MET	0	0.004	-0.003	19.249	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.041	0.015	18.355	0.006	0.006	0.000	0.000	0.000	0.000
257	A	285	SER	0	0.055	0.013	19.397	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.017	0.017	21.272	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	287	LEU	0	-0.035	-0.005	22.238	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	288	CYS	0	-0.029	-0.017	22.819	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.769	0.836	25.498	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	290	ALA	0	-0.011	0.001	26.913	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	291	LEU	0	-0.010	-0.017	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	292	HIS	0	-0.019	-0.004	29.748	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.818	-0.878	30.492	0.079	0.079	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.040	-0.007	32.117	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	295	PHE	0	-0.050	-0.031	32.579	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	296	PRO	0	0.013	0.023	34.679	0.003	0.003	0.000	0.000	0.000	0.000
269	A	297	GLY	0	0.052	0.012	36.089	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.837	-0.895	35.784	0.065	0.065	0.000	0.000	0.000	0.000
271	A	299	ALA	0	-0.002	0.015	30.767	0.003	0.003	0.000	0.000	0.000	0.000
272	A	300	SER	0	-0.066	-0.051	30.908	0.006	0.006	0.000	0.000	0.000	0.000
273	A	301	THR	0	0.000	-0.021	32.557	0.003	0.003	0.000	0.000	0.000	0.000
274	A	302	GLY	0	0.048	0.027	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	303	ASN	0	0.036	0.018	27.782	0.007	0.007	0.000	0.000	0.000	0.000
276	A	304	ARG	1	0.873	0.932	29.693	-0.063	-0.063	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.758	-0.875	32.820	0.057	0.057	0.000	0.000	0.000	0.000
278	A	306	LEU	0	0.001	0.017	25.164	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	307	VAL	0	-0.006	-0.025	27.759	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.764	0.867	29.955	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.024	0.043	30.483	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	310	ILE	0	0.033	0.004	26.105	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	311	SER	0	-0.080	-0.042	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.773	-0.861	32.111	0.046	0.046	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.782	-0.859	29.044	0.052	0.052	0.000	0.000	0.000	0.000
286	A	314	PHE	0	-0.046	-0.032	28.442	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	315	GLN	0	-0.078	-0.039	30.337	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.076	-0.028	32.877	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	317	GLN	0	-0.067	-0.043	28.556	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	318	SER	0	0.018	0.012	28.964	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.012	0.004	24.317	0.001	0.001	0.000	0.000	0.000	0.000
292	A	320	LEU	0	0.056	0.038	20.587	0.000	0.000	0.000	0.000	0.000	0.000
293	A	321	GLY	0	0.035	0.011	21.172	0.011	0.011	0.000	0.000	0.000	0.000
294	A	322	GLY	0	-0.002	0.014	21.787	0.002	0.002	0.000	0.000	0.000	0.000
295	A	323	VAL	0	0.009	-0.004	25.295	0.000	0.000	0.000	0.000	0.000	0.000
296	A	324	ALA	0	0.015	0.013	21.781	0.000	0.000	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.060	0.008	21.486	0.005	0.005	0.000	0.000	0.000	0.000
298	A	326	SER	0	-0.078	-0.020	24.575	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.018	0.003	26.929	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	328	VAL	0	0.009	0.009	22.566	0.000	0.000	0.000	0.000	0.000	0.000
301	A	329	HIS	0	0.000	0.001	26.003	0.001	0.001	0.000	0.000	0.000	0.000
302	A	330	ARG	1	0.808	0.880	28.633	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	331	ILE	0	0.001	0.006	27.187	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	332	VAL	0	-0.009	-0.015	25.916	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	333	GLN	0	-0.080	-0.030	29.207	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	334	ALA	0	0.046	0.027	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	335	HIS	0	0.000	0.017	30.396	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	336	HIS	0	-0.010	-0.016	32.549	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	337	ASP	-1	-0.822	-0.931	34.130	0.046	0.046	0.000	0.000	0.000	0.000
310	A	338	THR	0	-0.036	-0.021	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	339	TYR	0	-0.070	-0.042	35.619	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	340	MET	0	-0.020	-0.008	37.513	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	341	GLN	0	-0.035	-0.025	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	342	LEU	0	-0.031	-0.015	39.212	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.032	-0.025	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.943	-0.956	43.211	0.030	0.030	0.000	0.000	0.000	0.000
317	A	345	GLU	-1	-0.883	-0.925	45.802	0.035	0.035	0.000	0.000	0.000	0.000
318	A	346	HIS	0	-0.044	-0.035	47.647	0.000	0.000	0.000	0.000	0.000	0.000
319	A	347	ARG	1	0.850	0.922	44.666	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.020	-0.006	43.144	0.000	0.000	0.000	0.000	0.000	0.000
321	A	349	VAL	0	-0.059	-0.028	38.111	0.001	0.001	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.040	0.023	37.372	0.001	0.001	0.000	0.000	0.000	0.000
323	A	351	PHE	0	-0.008	0.011	32.788	0.003	0.003	0.000	0.000	0.000	0.000
324	A	352	ASN	0	0.036	0.008	32.877	0.001	0.001	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.012	-0.014	28.885	0.001	0.001	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.854	0.942	25.398	-0.087	-0.087	0.000	0.000	0.000	0.000
327	A	355	ASP	-1	-0.811	-0.894	22.181	0.120	0.120	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.719	-0.840	18.773	0.148	0.148	0.000	0.000	0.000	0.000
329	A	357	VAL	0	-0.021	0.015	20.772	0.007	0.007	0.000	0.000	0.000	0.000
330	A	358	THR	0	-0.019	-0.034	15.608	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	359	LEU	0	-0.017	-0.007	19.045	0.003	0.003	0.000	0.000	0.000	0.000
332	A	360	LEU	0	0.010	0.004	13.825	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	361	ILE	0	-0.009	-0.007	18.533	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.853	0.935	16.240	-0.204	-0.204	0.000	0.000	0.000	0.000
335	A	363	ASN	0	0.029	-0.004	19.276	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	364	PHE	0	-0.026	-0.007	19.597	0.009	0.009	0.000	0.000	0.000	0.000
337	A	365	ASN	0	-0.097	-0.058	23.970	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	366	TYR	0	0.000	0.004	25.895	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)