FMO DATABASE

FMODB ID: 5J2ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5165198.522418
FMO2-HF: Nuclear repulsion	5031533.080854
FMO2-HF: Total energy	-133665.441564
FMO2-MP2: Total energy	-134048.539516

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.
-12.247	-5.94	1.946	-0.844	-7.406	-0.005

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 : -0.014 / q_NPA : -0.030

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	0.045	0.007	2.846	0.027	-0.515	0.206	2.402	-2.065	-0.004
4	A	16	ASP	-1	-0.977	-0.993	4.147	-0.203	0.170	0.004	-0.076	-0.301	0.000
5	A	17	ASP	-1	-0.939	-0.947	5.705	-0.571	-0.571	0.000	0.000	0.000	0.000
6	A	18	LEU	0	-0.081	-0.042	2.671	-2.227	-0.835	0.677	-0.660	-1.408	0.009
7	A	19	LYS	1	0.936	0.969	6.455	-0.423	-0.423	0.000	0.000	0.000	0.000
8	A	20	VAL	0	0.057	0.021	9.827	0.124	0.124	0.000	0.000	0.000	0.000
9	A	21	CYM	-1	-0.846	-0.767	12.217	0.190	0.190	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.032	-0.025	14.538	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	23	GLN	0	0.018	-0.004	17.559	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	24	THR	0	0.026	-0.068	15.399	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	25	GLY	0	-0.063	-0.008	18.106	0.003	0.003	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.007	-0.016	15.771	0.000	0.000	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.005	0.012	19.125	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.810	-0.901	16.302	0.113	0.113	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.002	0.003	20.815	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.018	0.037	20.617	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.065	-0.032	21.162	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.004	-0.045	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	33	ILE	0	0.002	0.005	27.944	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	34	TYR	0	-0.056	-0.057	30.828	0.001	0.001	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.869	0.943	34.023	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.926	-0.967	37.069	0.015	0.015	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.900	-0.959	39.410	0.020	0.020	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.069	0.038	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.865	0.944	35.834	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	40	ARG	1	0.886	0.947	31.869	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.066	-0.042	30.525	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.842	-0.902	26.109	0.042	0.042	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.020	0.028	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.074	-0.039	19.900	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.827	-0.912	18.250	0.063	0.063	0.000	0.000	0.000	0.000
34	A	46	SER	0	0.005	-0.006	16.002	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.806	0.877	16.085	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.737	-0.808	15.315	0.026	0.026	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.815	0.902	9.644	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.833	0.900	10.871	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	51	CYS	0	0.004	0.034	6.373	0.162	0.162	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.026	-0.012	9.188	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.007	0.005	8.429	-0.153	-0.153	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.039	-0.017	7.447	0.022	0.022	0.000	0.000	0.000	0.000
43	A	56	ASP	-1	-0.778	-0.890	8.741	0.041	0.041	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.066	-0.027	12.197	0.017	0.017	0.000	0.000	0.000	0.000
45	A	58	ASN	0	-0.120	-0.056	15.518	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.028	-0.002	10.502	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.011	-0.006	10.525	0.070	0.070	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.016	-0.013	6.885	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.029	-0.080	10.252	0.075	0.075	0.000	0.000	0.000	0.000
50	A	63	ALA	0	0.040	0.011	9.661	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.022	-0.010	11.775	0.028	0.028	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.001	-0.001	10.010	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.031	-0.038	13.458	0.021	0.021	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.010	0.016	16.037	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	68	HIS	0	0.004	0.014	16.743	0.001	0.001	0.000	0.000	0.000	0.000
56	A	69	ASN	0	-0.022	-0.034	20.292	0.001	0.001	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.027	0.003	18.831	0.004	0.004	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.013	0.010	13.123	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	72	THR	0	0.016	0.012	13.135	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.012	0.000	12.163	0.011	0.011	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.035	0.029	11.902	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.837	-0.925	8.793	0.139	0.139	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.017	-0.022	7.446	0.016	0.016	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.043	0.030	7.552	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.002	0.000	5.264	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	79	GLN	0	0.008	-0.017	3.034	-2.795	-1.309	0.253	-0.768	-0.972	-0.004
67	A	80	GLU	-1	-0.910	-0.955	3.158	-5.658	-4.220	0.056	-0.778	-0.716	-0.007
68	A	81	MET	0	0.028	0.012	5.800	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.032	-0.014	2.527	-0.728	0.208	0.678	-0.609	-1.005	0.001
70	A	83	ALA	0	-0.034	-0.020	3.271	0.504	1.142	0.017	-0.175	-0.479	0.000
71	A	84	GLU	-1	-0.802	-0.850	4.327	0.233	0.270	0.000	-0.020	-0.017	0.000
72	A	85	LEU	0	-0.089	-0.034	7.049	0.250	0.250	0.000	0.000	0.000	0.000
73	A	86	LEU	0	0.019	0.009	4.041	0.117	0.304	0.001	-0.056	-0.131	0.000
74	A	87	LEU	0	-0.069	-0.007	3.176	-0.359	0.003	0.054	-0.104	-0.312	0.000
75	A	88	GLY	0	0.045	0.016	7.116	-0.158	-0.158	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.036	-0.030	7.299	0.146	0.146	0.000	0.000	0.000	0.000
77	A	90	LEU	0	0.092	0.029	11.063	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.076	-0.038	13.928	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.000	0.011	16.073	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	93	CYS	0	-0.058	-0.015	17.074	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.024	-0.012	19.316	0.008	0.008	0.000	0.000	0.000	0.000
82	A	95	THR	0	0.013	0.002	21.921	0.004	0.004	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.719	-0.852	21.360	0.015	0.015	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.853	-0.931	21.002	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.021	-0.001	20.405	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	99	VAL	0	0.031	0.021	15.780	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	100	LYS	1	0.854	0.929	16.463	0.001	0.001	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.806	-0.872	17.752	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.024	-0.008	12.466	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.033	-0.001	12.548	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	104	ARG	1	0.811	0.875	14.224	0.057	0.057	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.032	-0.053	15.525	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	106	SER	0	-0.011	-0.003	10.082	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.012	0.002	12.124	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	108	MET	0	-0.063	-0.019	14.338	0.017	0.017	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.038	-0.059	11.898	0.057	0.057	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.055	0.043	9.987	0.000	0.000	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.763	-0.862	12.416	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.785	0.865	15.643	0.125	0.125	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.068	0.036	13.151	0.022	0.022	0.000	0.000	0.000	0.000
101	A	114	TYR	0	-0.017	0.008	14.233	0.041	0.041	0.000	0.000	0.000	0.000
102	A	115	PHE	0	-0.012	-0.026	15.922	0.026	0.026	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.843	-0.884	16.706	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.027	-0.003	15.331	0.022	0.022	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.064	-0.043	17.453	0.013	0.013	0.000	0.000	0.000	0.000
106	A	119	ASN	0	0.006	0.020	20.534	0.005	0.005	0.000	0.000	0.000	0.000
107	A	120	PRO	0	0.007	-0.004	21.483	0.002	0.002	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.021	0.019	20.363	0.000	0.000	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.055	0.028	24.577	0.002	0.002	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.024	-0.007	26.955	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	THR	0	-0.065	-0.038	27.375	0.002	0.002	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.889	0.949	28.886	0.006	0.006	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.002	-0.012	30.701	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.035	-0.002	32.354	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.057	-0.035	33.026	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	GLN	0	-0.032	-0.026	34.821	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.013	0.003	36.685	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.056	-0.024	38.486	0.000	0.000	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.027	-0.016	38.973	0.001	0.001	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.054	-0.005	41.888	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	VAL	0	0.030	0.007	40.717	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	LEU	0	0.010	0.003	35.477	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	GLN	0	0.054	0.043	37.341	0.000	0.000	0.000	0.000	0.000	0.000
124	A	152	LYS	1	1.004	0.974	33.427	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	153	LEU	0	-0.048	-0.037	30.453	0.001	0.001	0.000	0.000	0.000	0.000
126	A	154	ASP	-1	-0.827	-0.905	30.711	0.005	0.005	0.000	0.000	0.000	0.000
127	A	155	SER	0	0.002	0.001	31.218	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	156	LEU	0	-0.068	-0.036	27.586	0.000	0.000	0.000	0.000	0.000	0.000
129	A	157	ASN	0	0.013	0.003	26.767	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	ASN	0	-0.018	-0.005	26.586	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	159	ALA	0	0.053	0.027	22.785	0.000	0.000	0.000	0.000	0.000	0.000
132	A	160	LEU	0	-0.055	-0.005	22.119	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	SER	0	0.027	-0.003	23.202	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.062	-0.016	17.696	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	163	GLY	0	0.061	0.012	17.859	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.053	-0.026	14.781	0.013	0.013	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.012	0.007	16.900	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	166	ALA	0	0.002	-0.005	13.582	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.029	-0.013	14.629	0.006	0.006	0.000	0.000	0.000	0.000
140	A	168	LEU	0	0.011	-0.006	10.112	0.021	0.021	0.000	0.000	0.000	0.000
141	A	169	ALA	0	0.013	0.013	13.364	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	170	LEU	0	0.009	-0.003	11.017	0.050	0.050	0.000	0.000	0.000	0.000
143	A	171	ILE	0	-0.011	-0.013	13.649	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	172	HIS	0	0.049	0.026	14.891	0.061	0.061	0.000	0.000	0.000	0.000
145	A	173	ARG	1	0.905	0.943	16.294	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.046	-0.026	19.150	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	175	HIS	0	0.054	0.030	19.910	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.045	-0.012	17.638	0.019	0.019	0.000	0.000	0.000	0.000
149	A	177	TYR	0	-0.077	-0.056	16.256	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.022	-0.010	16.605	0.019	0.019	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.070	0.042	15.916	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	180	ASN	0	-0.038	-0.026	15.778	0.002	0.002	0.000	0.000	0.000	0.000
153	A	181	ILE	0	0.047	0.019	16.908	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	182	GLY	0	0.013	0.014	18.926	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.002	-0.045	21.382	0.002	0.002	0.000	0.000	0.000	0.000
156	A	184	CYS	0	-0.095	-0.021	16.709	0.004	0.004	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.841	0.888	20.030	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.018	0.006	19.338	0.009	0.009	0.000	0.000	0.000	0.000
159	A	187	LEU	0	-0.008	-0.006	21.236	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	188	LEU	0	-0.002	0.001	23.285	0.009	0.009	0.000	0.000	0.000	0.000
161	A	189	CYS	0	-0.017	0.007	25.164	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	190	LYS	1	0.996	0.987	27.973	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.059	-0.015	30.322	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	ASP	-1	-0.836	-0.949	33.590	0.023	0.023	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.959	-0.964	36.348	0.017	0.017	0.000	0.000	0.000	0.000
166	A	194	HIS	1	0.814	0.906	39.897	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.889	-0.891	36.650	0.029	0.029	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.017	-0.024	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	197	LEU	0	0.030	-0.019	31.020	0.003	0.003	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.029	-0.008	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	199	VAL	0	-0.023	-0.016	28.569	0.002	0.002	0.000	0.000	0.000	0.000
172	A	200	THR	0	-0.021	-0.013	27.801	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.037	-0.030	25.267	0.007	0.007	0.000	0.000	0.000	0.000
174	A	202	LEU	0	-0.018	-0.007	22.102	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	203	SER	0	-0.039	-0.001	21.277	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	204	VAL	0	0.030	0.016	22.826	0.002	0.002	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.737	-0.827	23.844	0.004	0.004	0.000	0.000	0.000	0.000
178	A	206	HIS	0	-0.028	0.002	22.071	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	207	ASN	0	0.070	0.018	25.609	0.000	0.000	0.000	0.000	0.000	0.000
180	A	208	LEU	0	0.038	0.005	28.153	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.057	-0.003	28.534	0.001	0.001	0.000	0.000	0.000	0.000
182	A	210	ASN	0	-0.034	-0.012	28.361	0.002	0.002	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.058	0.023	31.614	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	212	GLU	-1	-0.893	-0.932	31.670	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.772	-0.839	28.280	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	214	ALA	0	0.009	0.007	31.668	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	215	ALA	0	-0.030	-0.035	34.832	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	ARG	1	0.768	0.858	28.673	0.020	0.020	0.000	0.000	0.000	0.000
189	A	217	LEU	0	0.013	0.011	31.300	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	218	PHE	0	0.013	0.013	35.119	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.914	0.959	35.257	0.011	0.011	0.000	0.000	0.000	0.000
192	A	220	LEU	0	-0.013	0.012	32.755	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	221	GLY	0	-0.011	0.016	37.254	0.000	0.000	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.078	-0.027	34.060	0.001	0.001	0.000	0.000	0.000	0.000
195	A	223	MET	0	-0.005	-0.010	38.296	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	ALA	0	0.042	0.007	37.676	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.086	0.034	37.943	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	ASN	0	-0.082	-0.028	36.676	0.000	0.000	0.000	0.000	0.000	0.000
199	A	227	PHE	0	0.001	-0.027	31.216	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.885	-0.930	34.815	0.006	0.006	0.000	0.000	0.000	0.000
201	A	229	GLY	0	-0.033	-0.010	35.589	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.056	-0.021	29.724	0.001	0.001	0.000	0.000	0.000	0.000
203	A	231	PRO	0	-0.024	-0.012	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	232	LEU	0	0.035	0.011	26.328	0.000	0.000	0.000	0.000	0.000	0.000
205	A	233	TYR	0	0.021	0.019	26.680	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	234	SER	0	0.019	0.020	22.392	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	THR	0	-0.061	-0.087	25.287	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	236	ARG	1	0.807	0.881	22.875	0.027	0.027	0.000	0.000	0.000	0.000
209	A	237	CYS	0	-0.026	-0.018	19.609	0.005	0.005	0.000	0.000	0.000	0.000
210	A	238	ILE	0	0.022	0.021	13.378	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	239	GLY	0	0.000	-0.027	17.381	0.015	0.015	0.000	0.000	0.000	0.000
212	A	240	ASN	0	-0.005	-0.013	18.754	0.006	0.006	0.000	0.000	0.000	0.000
213	A	241	TYR	0	0.050	0.013	21.797	0.000	0.000	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.020	-0.001	23.776	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	GLY	0	0.024	0.014	25.621	0.002	0.002	0.000	0.000	0.000	0.000
216	A	244	LYS	1	0.727	0.836	20.694	0.057	0.057	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.065	0.043	26.640	0.002	0.002	0.000	0.000	0.000	0.000
218	A	246	GLY	0	-0.013	-0.015	28.236	0.001	0.001	0.000	0.000	0.000	0.000
219	A	247	TYR	0	-0.013	-0.018	30.141	0.002	0.002	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.778	0.878	31.079	0.011	0.011	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.794	-0.883	31.581	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	250	CYS	0	0.020	0.027	31.714	0.002	0.002	0.000	0.000	0.000	0.000
223	A	251	ASN	0	0.023	0.058	33.170	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	252	PHE	0	-0.026	-0.017	30.679	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.084	0.037	29.404	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	SER	0	-0.053	-0.067	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	255	SER	0	-0.063	-0.030	36.521	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	256	ALA	0	0.028	0.038	35.002	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.073	-0.060	37.062	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	ALA	0	0.022	0.004	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.914	-0.957	27.930	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	260	PRO	0	-0.019	-0.010	30.226	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	261	VAL	0	-0.023	0.007	24.042	0.000	0.000	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.012	0.020	25.863	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	263	PHE	0	-0.036	-0.037	16.572	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	GLU	-1	-0.933	-0.976	22.466	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	265	PRO	0	-0.015	0.013	18.086	0.009	0.009	0.000	0.000	0.000	0.000
238	A	266	GLU	-1	-0.821	-0.906	20.366	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.028	-0.017	17.373	0.000	0.000	0.000	0.000	0.000	0.000
240	A	268	VAL	0	-0.014	0.005	20.375	0.003	0.003	0.000	0.000	0.000	0.000
241	A	269	GLY	0	-0.024	-0.049	20.384	0.005	0.005	0.000	0.000	0.000	0.000
242	A	270	GLY	0	0.047	0.043	21.005	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	271	ILE	0	-0.048	-0.019	22.276	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.037	0.019	22.927	0.006	0.006	0.000	0.000	0.000	0.000
245	A	273	ILE	0	-0.022	-0.010	20.416	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	274	THR	0	-0.004	-0.011	24.422	0.000	0.000	0.000	0.000	0.000	0.000
247	A	275	PRO	0	0.009	-0.017	27.584	0.003	0.003	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.029	0.031	29.747	0.001	0.001	0.000	0.000	0.000	0.000
249	A	277	CYS	0	-0.079	-0.020	25.628	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	278	ARG	1	1.004	1.004	26.970	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	279	PHE	0	0.024	0.002	23.570	0.006	0.006	0.000	0.000	0.000	0.000
252	A	280	LEU	0	-0.009	-0.002	18.053	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	281	VAL	0	0.001	-0.008	20.964	0.009	0.009	0.000	0.000	0.000	0.000
254	A	282	LEU	0	-0.029	-0.010	15.149	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	283	MET	0	0.001	-0.006	19.124	0.004	0.004	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.048	0.020	18.352	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	285	SER	0	0.096	0.030	19.580	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.010	0.014	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	287	LEU	0	-0.048	-0.010	22.563	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	CYS	0	-0.042	-0.021	23.064	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.741	0.823	25.682	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	290	ALA	0	-0.008	-0.001	27.234	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	291	LEU	0	0.023	-0.010	27.034	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	292	HIS	0	-0.043	-0.010	30.170	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.802	-0.867	31.114	0.017	0.017	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.045	-0.010	32.345	0.000	0.000	0.000	0.000	0.000	0.000
267	A	295	PHE	0	-0.016	-0.040	32.990	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	PRO	0	-0.057	0.029	34.596	0.000	0.000	0.000	0.000	0.000	0.000
269	A	297	GLY	0	0.069	0.007	36.744	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.877	-0.949	35.807	0.011	0.011	0.000	0.000	0.000	0.000
271	A	299	ALA	0	0.000	0.010	30.629	0.001	0.001	0.000	0.000	0.000	0.000
272	A	300	SER	0	-0.071	-0.016	30.570	0.001	0.001	0.000	0.000	0.000	0.000
273	A	301	THR	0	0.023	-0.021	32.335	0.002	0.002	0.000	0.000	0.000	0.000
274	A	302	GLY	0	0.049	0.033	31.386	0.001	0.001	0.000	0.000	0.000	0.000
275	A	303	ASN	0	0.040	0.013	28.058	0.004	0.004	0.000	0.000	0.000	0.000
276	A	304	ARG	1	0.938	0.980	29.909	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.850	-0.932	32.863	0.025	0.025	0.000	0.000	0.000	0.000
278	A	306	LEU	0	-0.008	0.003	25.177	0.002	0.002	0.000	0.000	0.000	0.000
279	A	307	VAL	0	-0.012	-0.051	27.762	0.003	0.003	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.832	0.944	30.174	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.035	0.030	30.737	0.002	0.002	0.000	0.000	0.000	0.000
282	A	310	ILE	0	0.012	0.013	26.297	0.001	0.001	0.000	0.000	0.000	0.000
283	A	311	SER	0	-0.083	-0.037	29.711	0.001	0.001	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.834	-0.921	32.010	0.027	0.027	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.784	-0.866	29.470	0.041	0.041	0.000	0.000	0.000	0.000
286	A	314	PHE	0	-0.036	-0.018	28.517	0.000	0.000	0.000	0.000	0.000	0.000
287	A	315	GLN	0	-0.069	-0.034	31.108	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.057	-0.014	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	317	GLN	0	-0.071	-0.043	29.000	0.002	0.002	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.034	-0.013	29.757	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	THR	0	0.017	0.013	25.018	0.006	0.006	0.000	0.000	0.000	0.000
292	A	320	LEU	0	0.069	0.035	20.921	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	321	GLY	0	0.039	0.002	21.657	0.001	0.001	0.000	0.000	0.000	0.000
294	A	322	GLY	0	-0.008	0.013	22.241	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	323	VAL	0	0.021	0.003	25.759	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	324	ALA	0	-0.007	0.000	22.057	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.039	-0.010	22.087	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	326	SER	0	-0.092	-0.029	25.027	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.014	0.006	26.995	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	328	VAL	0	-0.006	-0.003	22.949	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	329	HIS	0	0.004	-0.003	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	330	ARG	1	0.849	0.925	28.831	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	331	ILE	0	0.038	0.020	27.624	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	332	VAL	0	0.009	0.000	26.628	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	333	GLN	0	-0.029	-0.021	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	334	ALA	0	0.051	0.038	33.212	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	335	HIS	0	-0.049	-0.002	31.450	0.000	0.000	0.000	0.000	0.000	0.000
308	A	336	HIS	0	-0.003	-0.020	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	337	ASP	-1	-0.879	-0.939	34.927	0.022	0.022	0.000	0.000	0.000	0.000
310	A	338	THR	0	-0.024	-0.013	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	339	TYR	0	-0.037	-0.021	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	340	MET	0	0.002	-0.004	38.004	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	341	GLN	0	-0.040	-0.020	40.508	0.000	0.000	0.000	0.000	0.000	0.000
314	A	342	LEU	0	-0.011	0.001	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.052	-0.034	41.873	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.970	-0.971	43.762	0.013	0.013	0.000	0.000	0.000	0.000
317	A	345	GLU	-1	-0.980	-0.977	46.135	0.012	0.012	0.000	0.000	0.000	0.000
318	A	346	HIS	0	-0.040	-0.048	47.734	0.000	0.000	0.000	0.000	0.000	0.000
319	A	347	ARG	1	0.927	0.985	45.111	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.062	-0.024	43.286	0.000	0.000	0.000	0.000	0.000	0.000
321	A	349	VAL	0	-0.028	-0.020	38.811	0.000	0.000	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.030	0.028	37.265	0.000	0.000	0.000	0.000	0.000	0.000
323	A	351	PHE	0	0.013	0.020	32.948	0.000	0.000	0.000	0.000	0.000	0.000
324	A	352	ASN	0	0.018	-0.011	33.415	0.000	0.000	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.022	-0.013	29.348	0.001	0.001	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.906	0.966	26.123	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	355	ASP	-1	-0.806	-0.882	22.741	0.024	0.024	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.744	-0.882	19.342	0.057	0.057	0.000	0.000	0.000	0.000
329	A	357	VAL	0	-0.021	-0.001	21.037	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	358	THR	0	-0.023	-0.045	16.230	0.009	0.009	0.000	0.000	0.000	0.000
331	A	359	LEU	0	-0.022	-0.006	19.681	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	360	LEU	0	0.019	0.003	13.840	0.011	0.011	0.000	0.000	0.000	0.000
333	A	361	ILE	0	-0.003	0.010	18.526	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.868	0.954	16.370	-0.170	-0.170	0.000	0.000	0.000	0.000
335	A	363	ASN	0	0.010	-0.023	19.294	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	364	PHE	0	-0.027	-0.020	19.752	0.008	0.008	0.000	0.000	0.000	0.000
337	A	365	ASN	0	-0.084	-0.054	23.939	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	366	TYR	0	0.012	0.021	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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