FMO DATABASE

FMODB ID: 4J9RN

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	OptH
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	-5162417.62532
FMO2-HF: Nuclear repulsion	5028755.005489
FMO2-HF: Total energy	-133662.619832
FMO2-MP2: Total energy	-134045.905295

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.
-11.36	-5.191	2.294	-1.045	-7.414	0.007

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 : 0.013 / q_NPA : -0.015

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	0.021	0.004	2.816	-5.464	-5.108	0.388	1.668	-2.411	-0.004
4	A	16	ASP	-1	-0.975	-0.994	3.520	-0.921	-0.631	0.012	0.002	-0.304	0.000
5	A	17	ASP	-1	-0.967	-0.953	4.928	-1.661	-1.661	0.000	0.000	0.000	0.000
6	A	18	LEU	0	-0.112	-0.054	2.405	-1.795	0.044	1.563	-1.254	-2.147	0.012
7	A	19	LYS	1	0.954	0.976	5.300	1.132	1.149	-0.001	-0.001	-0.015	0.000
8	A	20	VAL	0	0.056	0.022	8.790	0.143	0.143	0.000	0.000	0.000	0.000
9	A	21	CYM	-1	-0.837	-0.802	11.124	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.025	-0.017	13.729	0.032	0.032	0.000	0.000	0.000	0.000
11	A	23	GLN	0	-0.007	-0.024	16.837	0.025	0.025	0.000	0.000	0.000	0.000
12	A	24	THR	0	0.030	-0.035	15.053	0.047	0.047	0.000	0.000	0.000	0.000
13	A	25	GLY	0	-0.057	-0.005	17.492	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	26	VAL	0	-0.005	-0.020	15.225	0.022	0.022	0.000	0.000	0.000	0.000
15	A	27	GLY	0	-0.003	0.006	18.574	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.927	-0.980	16.225	0.188	0.188	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.005	0.002	20.953	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.013	0.035	21.160	0.019	0.019	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.053	-0.020	21.602	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.065	-0.001	24.416	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	33	ILE	0	0.012	0.013	28.125	0.002	0.002	0.000	0.000	0.000	0.000
22	A	34	TYR	0	-0.062	-0.070	31.008	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.858	0.929	34.197	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	36	ASP	-1	-0.904	-0.960	37.258	0.056	0.056	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.942	-0.975	40.367	0.053	0.053	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.074	0.031	39.656	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.876	0.960	36.255	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	40	ARG	1	0.887	0.940	31.591	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.059	-0.038	30.498	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.909	-0.950	26.360	0.097	0.097	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.026	0.031	24.028	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.080	-0.038	20.567	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.924	-0.978	18.470	0.243	0.243	0.000	0.000	0.000	0.000
34	A	46	SER	0	0.046	0.030	16.105	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.891	0.943	16.290	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.766	-0.872	15.429	0.356	0.356	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.902	0.954	9.756	-0.638	-0.638	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.979	0.988	11.005	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	51	CYS	0	-0.015	0.031	5.990	0.050	0.050	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.021	-0.013	8.940	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.001	0.009	7.951	0.132	0.132	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.027	-0.006	7.503	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	56	ASP	-1	-0.833	-0.945	8.517	-0.347	-0.347	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.084	-0.032	12.155	0.028	0.028	0.000	0.000	0.000	0.000
45	A	58	ASN	0	-0.101	-0.043	15.429	0.025	0.025	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.015	0.005	10.853	0.011	0.011	0.000	0.000	0.000	0.000
47	A	60	SER	0	0.006	0.003	10.476	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.004	-0.014	7.338	0.044	0.044	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.028	-0.075	10.282	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	63	ALA	0	0.031	0.008	10.261	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.026	-0.006	12.136	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.008	0.002	9.819	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.025	-0.018	13.473	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.023	0.022	16.150	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	68	HIS	0	0.009	-0.005	16.835	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	69	ASN	0	-0.035	-0.040	20.379	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.016	-0.004	18.978	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.024	0.011	13.198	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	72	THR	0	0.017	0.016	13.283	0.051	0.051	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.016	-0.004	12.234	0.113	0.113	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.035	0.025	11.947	0.062	0.062	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.921	-0.983	8.946	0.970	0.970	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.022	-0.020	7.536	0.508	0.508	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.049	0.034	7.579	0.054	0.054	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.002	-0.003	5.899	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	79	GLN	0	0.040	0.033	3.085	-0.169	0.787	0.184	-0.404	-0.737	0.001
67	A	80	GLU	-1	-0.935	-0.951	3.249	-2.115	-1.072	0.042	-0.532	-0.552	-0.004
68	A	81	MET	0	0.014	0.005	5.853	-0.231	-0.231	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.026	-0.013	3.290	-0.635	0.052	0.069	-0.278	-0.478	0.002
70	A	83	ALA	0	-0.032	-0.015	3.334	-0.814	-0.278	0.014	-0.132	-0.417	0.000
71	A	84	GLU	-1	-0.869	-0.953	4.181	0.299	0.349	0.000	-0.024	-0.026	0.000
72	A	85	LEU	0	-0.093	-0.035	7.162	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.006	-0.013	4.615	0.043	0.142	-0.001	-0.008	-0.090	0.000
74	A	87	LEU	0	-0.075	-0.003	3.409	-0.606	-0.310	0.024	-0.082	-0.237	0.000
75	A	88	GLY	0	0.043	0.008	7.262	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.023	-0.020	7.365	0.070	0.070	0.000	0.000	0.000	0.000
77	A	90	LEU	0	0.080	0.026	10.766	0.011	0.011	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.073	-0.038	13.876	0.007	0.007	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.017	0.008	16.045	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	93	CYS	0	-0.048	-0.017	17.029	0.012	0.012	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.028	-0.012	19.257	0.002	0.002	0.000	0.000	0.000	0.000
82	A	95	THR	0	0.002	-0.003	21.930	0.008	0.008	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.773	-0.902	21.635	0.072	0.072	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.927	-0.978	21.376	0.087	0.087	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.026	-0.005	20.242	0.011	0.011	0.000	0.000	0.000	0.000
86	A	99	VAL	0	0.038	0.022	16.037	0.014	0.014	0.000	0.000	0.000	0.000
87	A	100	LYS	1	0.932	0.972	16.841	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.856	-0.928	18.249	0.162	0.162	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.027	-0.011	12.406	0.012	0.012	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.028	0.003	13.041	0.030	0.030	0.000	0.000	0.000	0.000
91	A	104	ARG	1	0.864	0.927	14.796	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.008	-0.030	15.353	0.023	0.023	0.000	0.000	0.000	0.000
93	A	106	SER	0	-0.007	0.018	10.471	0.042	0.042	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.004	0.001	12.211	0.050	0.050	0.000	0.000	0.000	0.000
95	A	108	MET	0	-0.059	-0.026	14.597	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.032	-0.019	12.631	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.115	0.074	9.966	0.020	0.020	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.762	-0.868	12.460	0.332	0.332	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.908	0.947	15.701	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.071	0.045	13.130	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	114	TYR	0	0.007	0.015	14.210	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	115	PHE	0	-0.047	-0.046	15.912	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.897	-0.936	16.616	0.215	0.215	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.057	-0.021	15.317	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.060	-0.030	17.391	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	119	ASN	0	0.006	0.016	20.487	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	120	PRO	0	0.003	-0.007	21.386	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.028	0.011	20.628	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.042	0.019	24.533	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.014	-0.011	26.900	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	124	THR	0	-0.052	-0.022	27.520	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.936	0.971	28.829	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.040	-0.014	30.653	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.002	0.011	32.296	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.049	-0.027	32.696	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	129	GLN	0	-0.013	-0.006	34.636	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.011	-0.001	36.624	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.071	-0.031	38.425	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.019	-0.012	38.891	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	SER	0	-0.069	-0.010	41.841	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	149	VAL	0	0.036	0.017	40.822	0.002	0.002	0.000	0.000	0.000	0.000
122	A	150	LEU	0	0.002	-0.006	35.332	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	GLN	0	0.042	0.034	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	152	LYS	1	1.022	0.984	33.213	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	153	LEU	0	-0.055	-0.044	30.365	0.005	0.005	0.000	0.000	0.000	0.000
126	A	154	ASP	-1	-0.835	-0.911	30.662	0.134	0.134	0.000	0.000	0.000	0.000
127	A	155	SER	0	-0.019	-0.015	31.187	0.004	0.004	0.000	0.000	0.000	0.000
128	A	156	LEU	0	-0.068	-0.034	27.782	0.006	0.006	0.000	0.000	0.000	0.000
129	A	157	ASN	0	0.014	0.003	26.733	0.021	0.021	0.000	0.000	0.000	0.000
130	A	158	ASN	0	0.002	0.016	26.553	0.016	0.016	0.000	0.000	0.000	0.000
131	A	159	ALA	0	0.050	0.023	22.749	0.002	0.002	0.000	0.000	0.000	0.000
132	A	160	LEU	0	-0.044	-0.006	22.108	0.027	0.027	0.000	0.000	0.000	0.000
133	A	161	SER	0	0.014	0.001	23.192	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.045	-0.014	17.797	0.006	0.006	0.000	0.000	0.000	0.000
135	A	163	GLY	0	0.047	0.005	17.901	0.004	0.004	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.053	-0.034	14.933	0.029	0.029	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.032	0.043	16.918	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	166	ALA	0	0.011	-0.001	13.920	0.056	0.056	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.022	-0.008	14.966	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	168	LEU	0	0.018	-0.004	10.807	0.035	0.035	0.000	0.000	0.000	0.000
141	A	169	ALA	0	0.023	0.009	14.162	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	170	LEU	0	0.002	0.000	11.367	0.038	0.038	0.000	0.000	0.000	0.000
143	A	171	ILE	0	-0.004	-0.008	14.039	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	172	HIS	0	0.078	0.042	14.983	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	173	ARG	1	0.925	0.954	16.456	0.012	0.012	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.040	-0.028	19.230	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	175	HIS	0	0.050	0.028	20.044	0.006	0.006	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.031	-0.006	17.943	0.013	0.013	0.000	0.000	0.000	0.000
149	A	177	TYR	0	-0.015	0.005	16.826	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.021	-0.010	17.190	0.027	0.027	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.068	0.042	16.802	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	180	ASN	0	-0.022	-0.015	16.636	0.026	0.026	0.000	0.000	0.000	0.000
153	A	181	ILE	0	0.030	0.012	17.230	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	182	GLY	0	0.003	0.007	19.175	0.027	0.027	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.010	-0.052	21.510	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	184	CYS	0	-0.093	-0.018	16.611	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.891	0.934	20.252	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.018	-0.003	20.018	0.007	0.007	0.000	0.000	0.000	0.000
159	A	187	LEU	0	-0.022	-0.009	21.835	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	188	LEU	0	0.007	0.006	23.233	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	CYS	0	-0.033	-0.005	25.469	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	190	LYS	1	1.002	0.985	28.094	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.044	-0.003	30.448	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	ASP	-1	-0.826	-0.940	33.628	0.030	0.030	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.957	-0.965	36.442	0.019	0.019	0.000	0.000	0.000	0.000
166	A	194	HIS	1	0.818	0.905	39.966	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.925	-0.839	37.323	0.017	0.017	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.008	-0.076	36.912	0.003	0.003	0.000	0.000	0.000	0.000
169	A	197	LEU	0	0.009	-0.052	30.663	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.050	-0.013	33.155	0.004	0.004	0.000	0.000	0.000	0.000
171	A	199	VAL	0	0.000	-0.009	28.914	0.002	0.002	0.000	0.000	0.000	0.000
172	A	200	THR	0	-0.034	-0.021	28.418	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.040	-0.033	25.858	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	202	LEU	0	-0.030	-0.017	22.882	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	203	SER	0	-0.020	0.011	21.931	0.000	0.000	0.000	0.000	0.000	0.000
176	A	204	VAL	0	0.042	0.030	23.622	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.833	-0.898	24.392	0.168	0.168	0.000	0.000	0.000	0.000
178	A	206	HIS	0	0.005	0.019	22.743	0.003	0.003	0.000	0.000	0.000	0.000
179	A	207	ASN	0	0.094	0.034	25.758	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	208	LEU	0	0.041	0.001	28.273	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.065	-0.004	28.701	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	210	ASN	0	0.011	0.018	29.088	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.059	0.026	31.999	0.002	0.002	0.000	0.000	0.000	0.000
184	A	212	GLU	-1	-0.909	-0.946	32.247	0.093	0.093	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.760	-0.817	28.542	0.149	0.149	0.000	0.000	0.000	0.000
186	A	214	ALA	0	0.002	0.002	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	215	ALA	0	-0.028	-0.032	35.047	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	216	ARG	1	0.750	0.832	28.797	-0.147	-0.147	0.000	0.000	0.000	0.000
189	A	217	LEU	0	0.005	0.009	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	218	PHE	0	0.012	0.018	35.220	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.915	0.954	35.651	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	220	LEU	0	-0.027	0.012	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	221	GLY	0	-0.007	0.011	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.069	-0.022	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	223	MET	0	-0.013	-0.009	38.329	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	224	ALA	0	0.046	0.006	37.665	0.004	0.004	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.076	0.029	37.953	0.007	0.007	0.000	0.000	0.000	0.000
198	A	226	ASN	0	-0.069	-0.028	36.756	0.000	0.000	0.000	0.000	0.000	0.000
199	A	227	PHE	0	0.016	-0.014	31.325	0.006	0.006	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.890	-0.928	34.854	0.082	0.082	0.000	0.000	0.000	0.000
201	A	229	GLY	0	-0.032	-0.010	35.668	0.002	0.002	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.056	-0.024	29.792	0.007	0.007	0.000	0.000	0.000	0.000
203	A	231	PRO	0	-0.021	-0.013	28.314	0.001	0.001	0.000	0.000	0.000	0.000
204	A	232	LEU	0	0.037	0.017	26.113	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	233	TYR	0	0.012	0.010	26.699	0.017	0.017	0.000	0.000	0.000	0.000
206	A	234	SER	0	0.018	0.022	23.194	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	THR	0	-0.079	-0.103	25.269	0.005	0.005	0.000	0.000	0.000	0.000
208	A	236	ARG	1	0.857	0.913	22.993	-0.173	-0.173	0.000	0.000	0.000	0.000
209	A	237	CYS	0	-0.025	-0.027	19.578	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	238	ILE	0	0.022	0.026	13.727	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	239	GLY	0	-0.009	-0.020	17.453	0.009	0.009	0.000	0.000	0.000	0.000
212	A	240	ASN	0	0.019	0.006	18.792	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	241	TYR	0	0.024	-0.002	21.831	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.010	-0.002	23.791	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	243	GLY	0	0.009	0.004	25.656	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	244	LYS	1	0.716	0.834	20.569	-0.275	-0.275	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.054	0.048	26.660	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	246	GLY	0	-0.005	-0.010	28.240	0.002	0.002	0.000	0.000	0.000	0.000
219	A	247	TYR	0	-0.009	-0.002	30.155	0.003	0.003	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.847	0.918	31.109	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.816	-0.911	31.789	0.118	0.118	0.000	0.000	0.000	0.000
222	A	250	CYS	0	-0.045	-0.013	31.580	0.006	0.006	0.000	0.000	0.000	0.000
223	A	251	ASN	0	0.020	0.006	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	252	PHE	0	-0.031	-0.036	30.686	0.005	0.005	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.088	0.066	29.437	0.003	0.003	0.000	0.000	0.000	0.000
226	A	254	SER	0	-0.060	-0.020	33.981	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	255	SER	0	-0.055	-0.031	36.560	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	256	ALA	0	0.016	0.028	35.045	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.087	-0.069	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	258	ALA	0	0.005	-0.006	34.069	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.897	-0.959	27.832	0.155	0.155	0.000	0.000	0.000	0.000
232	A	260	PRO	0	-0.003	-0.008	30.215	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	VAL	0	-0.031	0.007	24.102	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	ILE	0	0.012	0.020	25.941	0.002	0.002	0.000	0.000	0.000	0.000
235	A	263	PHE	0	-0.031	-0.035	16.623	0.014	0.014	0.000	0.000	0.000	0.000
236	A	264	GLU	-1	-0.937	-0.976	22.548	0.146	0.146	0.000	0.000	0.000	0.000
237	A	265	PRO	0	-0.021	0.008	18.663	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	266	GLU	-1	-0.894	-0.944	21.062	0.136	0.136	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.016	-0.013	18.302	0.020	0.020	0.000	0.000	0.000	0.000
240	A	268	VAL	0	-0.018	-0.003	21.292	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	269	GLY	0	-0.047	-0.060	21.147	0.014	0.014	0.000	0.000	0.000	0.000
242	A	270	GLY	0	0.044	0.049	21.567	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	271	ILE	0	-0.033	-0.013	22.585	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.034	0.017	23.190	0.006	0.006	0.000	0.000	0.000	0.000
245	A	273	ILE	0	-0.026	-0.007	20.695	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	274	THR	0	0.000	-0.005	24.520	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	275	PRO	0	0.013	-0.015	27.607	0.002	0.002	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.037	0.032	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	277	CYS	0	-0.085	-0.019	25.669	0.008	0.008	0.000	0.000	0.000	0.000
250	A	278	ARG	1	0.994	1.010	26.945	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	279	PHE	0	0.030	0.008	23.486	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.002	0.003	18.188	0.004	0.004	0.000	0.000	0.000	0.000
253	A	281	VAL	0	0.003	-0.005	21.000	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	282	LEU	0	-0.032	-0.015	15.481	0.008	0.008	0.000	0.000	0.000	0.000
255	A	283	MET	0	0.003	-0.009	19.507	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.067	0.046	18.407	0.009	0.009	0.000	0.000	0.000	0.000
257	A	285	SER	0	0.085	0.018	19.606	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.019	0.015	21.435	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	287	LEU	0	-0.047	-0.007	22.623	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	288	CYS	0	-0.053	-0.023	23.252	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.792	0.883	25.723	-0.157	-0.157	0.000	0.000	0.000	0.000
262	A	290	ALA	0	0.016	0.011	27.303	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	291	LEU	0	0.022	-0.007	27.423	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	292	HIS	0	-0.039	-0.010	30.201	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.814	-0.905	31.141	0.113	0.113	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.060	-0.016	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	295	PHE	0	-0.015	-0.041	33.369	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	296	PRO	0	-0.067	0.019	34.727	0.004	0.004	0.000	0.000	0.000	0.000
269	A	297	GLY	0	0.067	0.014	36.801	0.003	0.003	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.886	-0.963	36.165	0.073	0.073	0.000	0.000	0.000	0.000
271	A	299	ALA	0	0.001	0.014	30.880	0.001	0.001	0.000	0.000	0.000	0.000
272	A	300	SER	0	-0.066	-0.027	31.015	0.004	0.004	0.000	0.000	0.000	0.000
273	A	301	THR	0	0.057	-0.002	32.838	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	302	GLY	0	0.040	0.029	31.660	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	303	ASN	0	0.054	0.038	28.568	0.006	0.006	0.000	0.000	0.000	0.000
276	A	304	ARG	1	0.942	0.975	30.385	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.881	-0.943	33.235	0.048	0.048	0.000	0.000	0.000	0.000
278	A	306	LEU	0	0.004	0.009	25.511	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	307	VAL	0	-0.014	-0.038	28.287	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.925	0.994	30.330	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.029	0.012	30.595	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	310	ILE	0	-0.001	0.001	26.145	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	311	SER	0	-0.093	-0.032	29.483	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.934	-0.990	31.756	0.028	0.028	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.852	-0.939	29.073	0.019	0.019	0.000	0.000	0.000	0.000
286	A	314	PHE	0	-0.031	-0.017	27.852	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	315	GLN	0	-0.064	-0.027	30.584	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.050	-0.010	33.164	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	317	GLN	0	-0.049	-0.013	28.213	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.019	-0.018	28.927	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.001	0.017	24.042	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	320	LEU	0	0.075	0.032	20.328	0.009	0.009	0.000	0.000	0.000	0.000
293	A	321	GLY	0	0.030	-0.002	20.871	0.014	0.014	0.000	0.000	0.000	0.000
294	A	322	GLY	0	-0.009	0.013	21.473	0.010	0.010	0.000	0.000	0.000	0.000
295	A	323	VAL	0	0.012	-0.003	25.142	0.009	0.009	0.000	0.000	0.000	0.000
296	A	324	ALA	0	0.000	0.002	21.689	0.008	0.008	0.000	0.000	0.000	0.000
297	A	325	GLN	0	0.033	-0.016	21.819	0.014	0.014	0.000	0.000	0.000	0.000
298	A	326	SER	0	-0.057	0.001	24.633	0.003	0.003	0.000	0.000	0.000	0.000
299	A	327	VAL	0	0.004	0.005	26.522	0.003	0.003	0.000	0.000	0.000	0.000
300	A	328	VAL	0	0.000	-0.001	23.050	0.004	0.004	0.000	0.000	0.000	0.000
301	A	329	HIS	0	0.008	-0.002	26.475	0.008	0.008	0.000	0.000	0.000	0.000
302	A	330	ARG	1	0.921	0.979	28.928	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	331	ILE	0	0.031	0.022	27.497	0.001	0.001	0.000	0.000	0.000	0.000
304	A	332	VAL	0	0.002	-0.004	26.831	0.002	0.002	0.000	0.000	0.000	0.000
305	A	333	GLN	0	-0.036	-0.030	29.951	0.000	0.000	0.000	0.000	0.000	0.000
306	A	334	ALA	0	0.059	0.047	33.318	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	335	HIS	0	-0.048	0.018	31.487	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	336	HIS	0	-0.019	-0.029	33.501	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	337	ASP	-1	-0.876	-0.934	35.061	0.050	0.050	0.000	0.000	0.000	0.000
310	A	338	THR	0	-0.027	-0.013	36.537	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	339	TYR	0	-0.027	-0.018	36.191	0.000	0.000	0.000	0.000	0.000	0.000
312	A	340	MET	0	-0.022	-0.009	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	341	GLN	0	0.000	-0.015	40.646	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	342	LEU	0	-0.017	0.002	39.982	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.069	-0.045	42.012	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.972	-0.979	43.897	0.037	0.037	0.000	0.000	0.000	0.000
317	A	345	GLU	-1	-0.971	-0.965	46.255	0.044	0.044	0.000	0.000	0.000	0.000
318	A	346	HIS	0	-0.039	-0.049	47.856	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	ARG	1	0.930	0.999	45.227	-0.046	-0.046	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.069	-0.034	43.122	0.001	0.001	0.000	0.000	0.000	0.000
321	A	349	VAL	0	-0.038	-0.021	39.015	0.002	0.002	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.015	0.020	36.720	0.003	0.003	0.000	0.000	0.000	0.000
323	A	351	PHE	0	0.047	0.036	33.101	0.005	0.005	0.000	0.000	0.000	0.000
324	A	352	ASN	0	0.008	-0.019	33.579	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.054	-0.030	29.352	0.000	0.000	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.922	0.985	26.113	-0.113	-0.113	0.000	0.000	0.000	0.000
327	A	355	ASP	-1	-0.816	-0.890	22.847	0.190	0.190	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.775	-0.925	19.567	0.228	0.228	0.000	0.000	0.000	0.000
329	A	357	VAL	0	-0.018	0.001	21.143	0.010	0.010	0.000	0.000	0.000	0.000
330	A	358	THR	0	-0.008	-0.019	16.334	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	359	LEU	0	-0.026	-0.007	19.765	0.005	0.005	0.000	0.000	0.000	0.000
332	A	360	LEU	0	0.019	0.001	13.738	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	361	ILE	0	0.001	0.011	18.448	0.005	0.005	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.868	0.961	16.493	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	363	ASN	0	0.026	-0.020	19.067	0.011	0.011	0.000	0.000	0.000	0.000
336	A	364	PHE	0	-0.067	-0.036	19.991	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	365	ASN	0	-0.082	-0.055	23.685	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	366	TYR	0	0.033	0.034	25.765	0.007	0.007	0.000	0.000	0.000	0.000

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