FMO DATABASE

FMODB ID: 49JKN

Calculation Name: 1SIG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SIG

Chain ID: A

ChEMBL ID:

UniProt ID: P00579

Base Structure: X-ray

Registration Date: 2023-06-22

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4505790.75514
FMO2-HF: Nuclear repulsion	4377456.755274
FMO2-HF: Total energy	-128333.999866
FMO2-MP2: Total energy	-128705.807188

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:113:MET)

Summations of interaction energy for fragment #1(A:113:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.753	-8.411	6.115	-4.529	-10.929	0.008

Interaction energy analysis for fragmet #1(A:113:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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	115	GLY	0	0.072	0.062	3.788	-4.148	0.900	-0.050	-2.912	-2.086	-0.003
4	A	116	GLU	-1	-0.876	-0.958	4.274	0.341	0.705	0.000	-0.033	-0.331	0.000
5	A	117	ILE	0	-0.007	-0.019	2.336	-0.549	0.270	1.150	-0.337	-1.632	-0.003
6	A	118	ASP	-1	-0.798	-0.900	5.443	-1.302	-1.302	0.000	0.000	0.000	0.000
7	A	119	ILE	0	-0.022	0.011	8.490	0.235	0.235	0.000	0.000	0.000	0.000
8	A	120	ALA	0	0.024	0.015	7.113	0.183	0.183	0.000	0.000	0.000	0.000
9	A	121	LYS	1	0.892	0.927	8.526	1.240	1.240	0.000	0.000	0.000	0.000
10	A	122	ARG	1	0.761	0.845	11.088	0.712	0.712	0.000	0.000	0.000	0.000
11	A	123	ILE	0	-0.018	-0.017	10.772	0.071	0.071	0.000	0.000	0.000	0.000
12	A	124	GLU	-1	-0.770	-0.863	11.612	0.034	0.034	0.000	0.000	0.000	0.000
13	A	125	ASP	-1	-0.796	-0.865	14.332	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	126	GLY	0	-0.013	-0.007	17.016	0.025	0.025	0.000	0.000	0.000	0.000
15	A	127	ILE	0	0.003	-0.016	15.252	0.020	0.020	0.000	0.000	0.000	0.000
16	A	128	ASN	0	0.044	0.021	17.281	0.046	0.046	0.000	0.000	0.000	0.000
17	A	129	GLN	0	-0.001	0.003	20.375	0.023	0.023	0.000	0.000	0.000	0.000
18	A	130	VAL	0	-0.021	0.018	22.452	0.008	0.008	0.000	0.000	0.000	0.000
19	A	131	GLN	0	0.043	0.016	19.987	0.027	0.027	0.000	0.000	0.000	0.000
20	A	132	CYS	0	-0.040	-0.027	23.665	0.008	0.008	0.000	0.000	0.000	0.000
21	A	133	SER	0	0.004	-0.007	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	134	VAL	0	-0.023	-0.019	26.815	0.005	0.005	0.000	0.000	0.000	0.000
23	A	135	ALA	0	-0.001	0.007	28.421	0.003	0.003	0.000	0.000	0.000	0.000
24	A	136	GLU	-1	-0.791	-0.850	30.252	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	137	TYR	0	-0.078	-0.077	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	138	PRO	0	0.039	0.015	34.514	0.007	0.007	0.000	0.000	0.000	0.000
27	A	139	GLU	-1	-0.780	-0.883	36.896	0.009	0.009	0.000	0.000	0.000	0.000
28	A	140	ALA	0	-0.043	-0.024	31.849	0.006	0.006	0.000	0.000	0.000	0.000
29	A	141	ILE	0	-0.031	-0.010	33.314	0.008	0.008	0.000	0.000	0.000	0.000
30	A	142	THR	0	-0.036	-0.024	35.389	0.005	0.005	0.000	0.000	0.000	0.000
31	A	143	TYR	0	0.037	0.011	32.312	0.004	0.004	0.000	0.000	0.000	0.000
32	A	144	LEU	0	-0.015	-0.006	30.885	0.007	0.007	0.000	0.000	0.000	0.000
33	A	145	LEU	0	-0.007	-0.017	34.499	0.006	0.006	0.000	0.000	0.000	0.000
34	A	146	GLU	-1	-0.943	-0.973	37.614	0.036	0.036	0.000	0.000	0.000	0.000
35	A	147	GLN	0	0.006	0.004	34.238	0.008	0.008	0.000	0.000	0.000	0.000
36	A	148	TYR	0	0.023	0.007	34.930	0.008	0.008	0.000	0.000	0.000	0.000
37	A	149	ASN	0	-0.051	-0.023	37.077	0.003	0.003	0.000	0.000	0.000	0.000
38	A	150	ARG	1	0.896	0.956	37.483	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	151	VAL	0	-0.009	-0.005	34.551	0.004	0.004	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.806	-0.877	37.900	0.078	0.078	0.000	0.000	0.000	0.000
41	A	153	ALA	0	-0.069	-0.017	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-1.017	-1.009	37.996	0.105	0.105	0.000	0.000	0.000	0.000
43	A	155	GLU	-1	-0.923	-0.955	40.183	0.063	0.063	0.000	0.000	0.000	0.000
44	A	156	ALA	0	-0.082	-0.056	35.389	0.003	0.003	0.000	0.000	0.000	0.000
45	A	157	ARG	1	1.025	1.022	30.880	-0.153	-0.153	0.000	0.000	0.000	0.000
46	A	158	LEU	0	0.083	0.023	30.527	0.003	0.003	0.000	0.000	0.000	0.000
47	A	159	SER	0	-0.031	-0.013	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	160	ASP	-1	-0.909	-0.945	27.466	0.164	0.164	0.000	0.000	0.000	0.000
49	A	161	LEU	0	-0.073	-0.021	29.329	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	162	ILE	0	-0.002	-0.015	26.578	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	163	THR	0	-0.051	-0.037	20.882	0.017	0.017	0.000	0.000	0.000	0.000
52	A	164	GLY	0	0.011	-0.004	24.299	0.019	0.019	0.000	0.000	0.000	0.000
53	A	165	PHE	0	-0.011	-0.014	25.024	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	166	VAL	0	-0.039	-0.002	22.167	0.020	0.020	0.000	0.000	0.000	0.000
55	A	167	ASP	-1	-0.867	-0.944	23.792	0.106	0.106	0.000	0.000	0.000	0.000
56	A	168	PRO	0	-0.094	-0.046	25.859	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	169	ASN	0	0.013	0.007	23.513	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	170	ALA	0	-0.062	-0.034	21.185	0.012	0.012	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.954	-0.976	20.023	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	172	GLU	-1	-0.972	-0.990	19.606	0.054	0.054	0.000	0.000	0.000	0.000
61	A	173	ASP	-1	-0.934	-0.941	15.657	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	174	LEU	0	-0.007	-0.015	15.812	0.053	0.053	0.000	0.000	0.000	0.000
63	A	175	ALA	0	-0.023	-0.011	12.893	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	176	PRO	0	-0.024	-0.005	14.425	0.016	0.016	0.000	0.000	0.000	0.000
65	A	177	THR	0	0.013	-0.002	16.608	0.029	0.029	0.000	0.000	0.000	0.000
66	A	178	ALA	0	0.002	0.027	19.289	0.013	0.013	0.000	0.000	0.000	0.000
67	A	179	THR	0	-0.030	-0.051	15.859	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	180	HIS	0	-0.008	-0.011	17.943	0.011	0.011	0.000	0.000	0.000	0.000
69	A	181	VAL	0	0.025	0.027	19.607	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	182	GLY	0	-0.047	-0.031	18.974	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	183	SER	0	-0.002	-0.028	18.867	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	184	GLU	-1	-0.914	-0.956	19.671	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	185	LEU	0	-0.049	-0.015	18.912	0.010	0.010	0.000	0.000	0.000	0.000
74	A	186	SER	0	0.014	-0.019	22.683	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	187	GLN	0	-0.008	-0.044	25.781	0.011	0.011	0.000	0.000	0.000	0.000
76	A	188	GLU	-1	-0.889	-0.920	27.555	0.089	0.089	0.000	0.000	0.000	0.000
77	A	189	ASP	-1	-0.929	-0.930	24.088	0.132	0.132	0.000	0.000	0.000	0.000
78	A	190	LEU	0	-0.162	-0.089	21.289	0.024	0.024	0.000	0.000	0.000	0.000
79	A	191	ASP	-1	-0.953	-0.968	24.284	0.149	0.149	0.000	0.000	0.000	0.000
80	A	212	ILE	0	-0.022	-0.008	26.972	0.003	0.003	0.000	0.000	0.000	0.000
81	A	213	ASP	-1	-0.914	-0.964	28.961	0.160	0.160	0.000	0.000	0.000	0.000
82	A	214	PRO	0	-0.018	-0.033	31.919	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	215	GLU	-1	-0.930	-0.963	35.058	0.082	0.082	0.000	0.000	0.000	0.000
84	A	216	LEU	0	0.064	0.047	29.255	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	217	ALA	0	-0.014	-0.018	31.966	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	218	ARG	1	0.873	0.922	33.218	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	219	GLU	-1	-0.977	-0.971	35.289	0.069	0.069	0.000	0.000	0.000	0.000
88	A	220	LYS	1	0.865	0.895	30.782	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	221	PHE	0	0.006	-0.005	32.070	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	222	ALA	0	-0.019	0.001	35.756	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	223	GLU	-1	-0.813	-0.889	33.452	0.044	0.044	0.000	0.000	0.000	0.000
92	A	224	LEU	0	-0.022	-0.006	33.374	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	225	ARG	1	0.902	0.934	36.500	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	226	ALA	0	0.001	0.000	40.003	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	227	GLN	0	0.036	0.026	37.221	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	228	TYR	0	0.046	0.029	39.166	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	229	VAL	0	-0.089	-0.053	40.583	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	230	VAL	0	0.043	0.039	42.130	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	231	THR	0	0.027	-0.004	40.048	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.790	0.876	42.916	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	233	ASP	-1	-0.799	-0.875	45.069	0.008	0.008	0.000	0.000	0.000	0.000
102	A	234	THR	0	-0.036	-0.014	44.342	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	235	ILE	0	-0.002	0.003	42.764	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	236	LYS	1	0.820	0.902	46.676	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	237	ALA	0	-0.020	-0.006	49.975	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	238	LYN	0	0.063	0.020	47.257	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.063	0.054	47.522	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	240	ARG	1	0.855	0.905	47.726	0.016	0.016	0.000	0.000	0.000	0.000
109	A	241	SER	0	-0.019	-0.001	49.106	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	242	HIS	0	0.037	0.002	44.437	0.001	0.001	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.007	-0.004	42.777	0.000	0.000	0.000	0.000	0.000	0.000
112	A	244	THR	0	0.014	0.012	42.301	0.000	0.000	0.000	0.000	0.000	0.000
113	A	245	ALA	0	0.044	0.016	42.715	0.002	0.002	0.000	0.000	0.000	0.000
114	A	246	GLN	0	0.024	0.009	37.105	0.003	0.003	0.000	0.000	0.000	0.000
115	A	247	GLU	-1	-0.855	-0.930	38.086	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	248	GLU	-1	-0.906	-0.932	37.901	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	249	ILE	0	-0.029	-0.012	36.974	0.004	0.004	0.000	0.000	0.000	0.000
118	A	250	LEU	0	-0.012	-0.009	32.979	0.001	0.001	0.000	0.000	0.000	0.000
119	A	251	LYS	1	0.876	0.935	33.279	0.019	0.019	0.000	0.000	0.000	0.000
120	A	252	LEU	0	-0.014	-0.001	33.992	0.006	0.006	0.000	0.000	0.000	0.000
121	A	253	SER	0	0.009	-0.018	31.368	0.005	0.005	0.000	0.000	0.000	0.000
122	A	254	GLU	-1	-0.826	-0.900	28.049	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	255	VAL	0	-0.042	-0.004	29.618	0.007	0.007	0.000	0.000	0.000	0.000
124	A	256	PHE	0	0.013	-0.004	28.428	0.010	0.010	0.000	0.000	0.000	0.000
125	A	257	LYS	1	0.803	0.869	25.331	0.034	0.034	0.000	0.000	0.000	0.000
126	A	258	GLN	0	0.032	0.041	25.301	0.014	0.014	0.000	0.000	0.000	0.000
127	A	259	PHE	0	-0.025	-0.009	26.063	0.020	0.020	0.000	0.000	0.000	0.000
128	A	260	ARG	1	0.934	0.970	16.925	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	261	LEU	0	0.002	0.001	23.902	0.020	0.020	0.000	0.000	0.000	0.000
130	A	262	VAL	0	0.030	0.031	23.558	0.008	0.008	0.000	0.000	0.000	0.000
131	A	263	PRO	0	-0.002	-0.012	20.422	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	264	LYS	1	1.009	1.002	23.205	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	265	GLN	0	-0.003	0.017	26.581	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	266	PHE	0	-0.005	-0.010	23.298	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	267	ASP	-1	-0.780	-0.884	24.963	0.047	0.047	0.000	0.000	0.000	0.000
136	A	268	TYR	0	-0.033	0.001	27.285	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	269	LEU	0	-0.012	-0.001	28.972	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	270	VAL	0	0.041	-0.001	25.661	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	271	ASN	0	-0.015	-0.006	29.060	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	272	SER	0	-0.021	-0.001	31.427	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	273	MET	0	0.008	0.006	29.421	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	274	ARG	1	0.892	0.938	26.699	0.009	0.009	0.000	0.000	0.000	0.000
143	A	275	VAL	0	0.018	0.014	33.597	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	276	MET	0	-0.012	0.013	36.706	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	277	MET	0	-0.017	0.002	35.029	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	278	ASP	-1	-0.801	-0.880	36.398	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	279	ARG	1	0.766	0.858	38.916	0.001	0.001	0.000	0.000	0.000	0.000
148	A	280	VAL	0	0.025	0.018	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	281	ARG	1	0.834	0.881	35.550	0.036	0.036	0.000	0.000	0.000	0.000
150	A	282	THR	0	-0.096	-0.051	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.047	0.016	44.430	0.000	0.000	0.000	0.000	0.000	0.000
152	A	284	GLU	-1	-0.785	-0.867	42.372	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	285	ARG	1	0.936	0.967	43.364	0.039	0.039	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.066	-0.015	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	287	ILE	0	0.083	0.033	49.376	0.000	0.000	0.000	0.000	0.000	0.000
156	A	288	MET	0	-0.010	0.015	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	289	LYS	1	0.943	0.981	50.291	0.022	0.022	0.000	0.000	0.000	0.000
158	A	290	LEU	0	-0.002	0.012	51.882	0.000	0.000	0.000	0.000	0.000	0.000
159	A	291	CYS	0	0.010	0.000	53.900	0.000	0.000	0.000	0.000	0.000	0.000
160	A	292	VAL	0	-0.038	-0.034	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-0.956	-0.962	53.333	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	294	GLN	0	-0.008	-0.007	55.376	0.000	0.000	0.000	0.000	0.000	0.000
163	A	295	CYS	0	0.011	0.023	57.962	0.001	0.001	0.000	0.000	0.000	0.000
164	A	296	LYS	1	0.754	0.874	56.759	0.034	0.034	0.000	0.000	0.000	0.000
165	A	297	MET	0	0.014	0.032	56.082	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	298	PRO	0	0.009	0.000	55.385	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	299	LYS	1	1.006	0.982	47.707	0.055	0.055	0.000	0.000	0.000	0.000
168	A	300	LYS	1	0.960	0.982	50.958	0.062	0.062	0.000	0.000	0.000	0.000
169	A	301	ASN	0	0.040	0.023	52.299	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	302	PHE	0	0.115	0.042	48.437	0.000	0.000	0.000	0.000	0.000	0.000
171	A	303	ILE	0	-0.040	-0.015	46.556	0.000	0.000	0.000	0.000	0.000	0.000
172	A	304	THR	0	-0.038	-0.017	49.620	0.000	0.000	0.000	0.000	0.000	0.000
173	A	305	LEU	0	-0.009	0.005	51.739	0.000	0.000	0.000	0.000	0.000	0.000
174	A	306	PHE	0	0.017	0.019	46.398	0.001	0.001	0.000	0.000	0.000	0.000
175	A	307	THR	0	-0.051	-0.061	45.144	0.000	0.000	0.000	0.000	0.000	0.000
176	A	308	GLY	0	-0.014	0.016	46.799	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	309	ASN	0	-0.007	-0.021	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	310	GLH	0	-0.043	-0.037	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	311	THR	0	0.061	0.028	47.805	0.001	0.001	0.000	0.000	0.000	0.000
180	A	312	SER	0	0.011	0.031	50.631	0.003	0.003	0.000	0.000	0.000	0.000
181	A	313	ASP	-1	-0.800	-0.898	54.271	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	314	THR	0	-0.049	-0.034	55.738	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	315	TRP	0	0.026	0.014	52.666	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	316	PHE	0	0.032	0.020	56.048	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	317	ASN	0	0.036	0.010	57.788	0.000	0.000	0.000	0.000	0.000	0.000
186	A	318	ALA	0	0.031	0.022	58.909	0.000	0.000	0.000	0.000	0.000	0.000
187	A	319	ALA	0	-0.011	-0.013	58.181	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	320	ILE	0	-0.007	0.017	60.232	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	321	ALA	0	0.014	0.003	63.490	0.000	0.000	0.000	0.000	0.000	0.000
190	A	322	MET	0	-0.035	-0.002	58.924	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	323	ASN	0	-0.042	-0.032	64.253	0.000	0.000	0.000	0.000	0.000	0.000
192	A	324	LYS	1	0.920	0.971	63.179	0.033	0.033	0.000	0.000	0.000	0.000
193	A	325	PRO	0	0.026	-0.007	65.008	0.001	0.001	0.000	0.000	0.000	0.000
194	A	326	TRP	0	-0.005	-0.020	59.723	0.001	0.001	0.000	0.000	0.000	0.000
195	A	327	SER	0	-0.040	-0.023	62.477	0.000	0.000	0.000	0.000	0.000	0.000
196	A	328	GLU	-1	-0.825	-0.915	64.069	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	329	LYS	1	0.962	0.975	63.591	0.026	0.026	0.000	0.000	0.000	0.000
198	A	330	LEU	0	-0.022	-0.002	58.454	0.000	0.000	0.000	0.000	0.000	0.000
199	A	331	HIS	0	0.024	0.006	61.758	0.001	0.001	0.000	0.000	0.000	0.000
200	A	332	ASP	-1	-0.982	-0.980	63.312	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	333	VAL	0	-0.087	-0.064	57.311	0.000	0.000	0.000	0.000	0.000	0.000
202	A	334	SER	0	0.041	0.018	58.724	0.000	0.000	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.883	-0.939	59.030	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.949	-0.971	55.386	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	337	VAL	0	-0.017	-0.017	54.323	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	338	HIS	1	0.835	0.896	54.570	0.014	0.014	0.000	0.000	0.000	0.000
207	A	339	ARG	1	0.979	0.970	54.791	0.007	0.007	0.000	0.000	0.000	0.000
208	A	340	ALA	0	-0.032	0.004	50.546	0.001	0.001	0.000	0.000	0.000	0.000
209	A	341	LEU	0	0.019	0.016	50.480	0.000	0.000	0.000	0.000	0.000	0.000
210	A	342	GLN	0	0.043	0.032	51.371	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	343	LYS	1	0.854	0.915	48.506	0.013	0.013	0.000	0.000	0.000	0.000
212	A	344	LEU	0	-0.076	-0.030	44.982	0.001	0.001	0.000	0.000	0.000	0.000
213	A	345	GLN	0	0.035	-0.019	46.716	0.001	0.001	0.000	0.000	0.000	0.000
214	A	346	GLN	0	-0.045	-0.011	47.445	0.000	0.000	0.000	0.000	0.000	0.000
215	A	347	ILE	0	0.014	0.006	42.081	0.001	0.001	0.000	0.000	0.000	0.000
216	A	348	GLU	-1	-0.825	-0.893	43.472	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.966	-0.985	44.610	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	350	GLU	-1	-0.828	-0.863	43.217	0.004	0.004	0.000	0.000	0.000	0.000
219	A	351	THR	0	-0.053	-0.050	39.442	0.000	0.000	0.000	0.000	0.000	0.000
220	A	352	GLY	0	0.001	0.008	40.458	0.001	0.001	0.000	0.000	0.000	0.000
221	A	353	LEU	0	-0.088	-0.043	37.144	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	354	THR	0	0.037	0.003	41.725	0.000	0.000	0.000	0.000	0.000	0.000
223	A	355	ILE	0	-0.017	-0.032	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	356	GLU	-1	-0.827	-0.918	40.612	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	357	GLN	0	0.047	0.042	38.202	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	358	VAL	0	0.045	0.034	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	359	LYS	1	0.781	0.874	35.730	0.049	0.049	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.893	-0.920	34.879	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	361	ILE	0	0.060	0.033	31.480	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	362	ASN	0	0.012	-0.005	30.684	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.915	0.974	30.448	0.105	0.105	0.000	0.000	0.000	0.000
232	A	364	ARG	1	0.709	0.800	28.332	0.059	0.059	0.000	0.000	0.000	0.000
233	A	365	MET	0	0.023	0.035	26.653	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	366	SER	0	-0.018	-0.020	25.579	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	367	ILE	0	-0.075	-0.025	24.215	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	368	GLY	0	0.060	0.038	22.125	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	369	GLU	-1	-0.867	-0.949	21.206	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	370	ALA	0	-0.111	-0.057	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	371	LYS	1	0.811	0.896	17.234	0.293	0.293	0.000	0.000	0.000	0.000
240	A	372	ALA	0	0.050	0.021	16.780	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	373	ARG	1	1.000	1.006	16.835	0.108	0.108	0.000	0.000	0.000	0.000
242	A	374	ARG	1	0.855	0.943	18.306	0.278	0.278	0.000	0.000	0.000	0.000
243	A	375	ALA	0	0.029	0.011	13.769	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	376	LYS	1	0.844	0.905	13.606	-0.062	-0.062	0.000	0.000	0.000	0.000
245	A	377	LYS	1	0.841	0.927	14.645	0.127	0.127	0.000	0.000	0.000	0.000
246	A	378	GLU	-1	-0.779	-0.863	13.858	-0.545	-0.545	0.000	0.000	0.000	0.000
247	A	379	MET	0	-0.023	0.002	6.535	-0.130	-0.130	0.000	0.000	0.000	0.000
248	A	380	VAL	0	-0.005	-0.014	11.577	0.073	0.073	0.000	0.000	0.000	0.000
249	A	381	GLU	-1	-0.905	-0.975	14.225	-0.201	-0.201	0.000	0.000	0.000	0.000
250	A	382	ALA	0	-0.040	-0.002	10.685	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	383	ASN	0	-0.096	-0.061	8.149	0.254	0.254	0.000	0.000	0.000	0.000
252	A	384	LEU	0	0.059	0.035	12.001	0.121	0.121	0.000	0.000	0.000	0.000
253	A	385	ARG	1	0.940	0.968	12.394	0.418	0.418	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.013	0.000	9.664	0.035	0.035	0.000	0.000	0.000	0.000
255	A	387	VAL	0	0.065	0.036	13.460	0.059	0.059	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.001	0.010	16.270	0.015	0.015	0.000	0.000	0.000	0.000
257	A	389	SER	0	-0.024	-0.015	14.861	0.013	0.013	0.000	0.000	0.000	0.000
258	A	390	ILE	0	-0.004	-0.005	13.801	0.017	0.017	0.000	0.000	0.000	0.000
259	A	391	ALA	0	0.096	0.068	18.063	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	392	LYS	1	0.908	0.948	20.369	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	393	LYS	1	0.826	0.914	16.781	-0.501	-0.501	0.000	0.000	0.000	0.000
262	A	394	TYR	0	-0.045	-0.029	20.151	0.025	0.025	0.000	0.000	0.000	0.000
263	A	395	THR	0	0.001	0.006	24.976	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	396	ASN	0	0.007	0.006	27.245	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	397	ARG	1	0.901	0.931	27.612	-0.221	-0.221	0.000	0.000	0.000	0.000
266	A	398	GLY	0	0.073	0.049	30.109	0.006	0.006	0.000	0.000	0.000	0.000
267	A	399	LEU	0	0.026	0.032	26.601	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	400	GLN	0	-0.032	-0.013	28.960	0.004	0.004	0.000	0.000	0.000	0.000
269	A	401	PHE	0	0.021	-0.021	22.327	0.004	0.004	0.000	0.000	0.000	0.000
270	A	402	LEU	0	0.009	-0.006	25.611	0.011	0.011	0.000	0.000	0.000	0.000
271	A	403	ASP	-1	-0.747	-0.865	26.276	0.093	0.093	0.000	0.000	0.000	0.000
272	A	404	LEU	0	-0.021	-0.006	23.444	0.019	0.019	0.000	0.000	0.000	0.000
273	A	405	ILE	0	-0.079	-0.050	20.982	0.030	0.030	0.000	0.000	0.000	0.000
274	A	406	GLN	0	-0.040	-0.003	21.479	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.761	-0.865	22.470	0.177	0.177	0.000	0.000	0.000	0.000
276	A	408	GLY	0	-0.010	-0.019	19.104	0.033	0.033	0.000	0.000	0.000	0.000
277	A	409	ASN	0	-0.039	-0.051	17.701	0.029	0.029	0.000	0.000	0.000	0.000
278	A	410	ILE	0	0.069	0.060	18.211	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	411	GLY	0	0.023	0.004	17.592	0.012	0.012	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.104	-0.053	11.752	0.068	0.068	0.000	0.000	0.000	0.000
281	A	413	MET	0	0.050	0.017	13.832	0.009	0.009	0.000	0.000	0.000	0.000
282	A	414	LYS	1	0.960	1.009	16.041	-0.232	-0.232	0.000	0.000	0.000	0.000
283	A	415	ALA	0	-0.018	-0.005	11.199	0.027	0.027	0.000	0.000	0.000	0.000
284	A	416	VAL	0	-0.046	-0.046	10.929	0.018	0.018	0.000	0.000	0.000	0.000
285	A	417	ASP	-1	-0.824	-0.874	12.005	0.058	0.058	0.000	0.000	0.000	0.000
286	A	418	LYS	1	0.886	0.945	13.652	-0.289	-0.289	0.000	0.000	0.000	0.000
287	A	419	PHE	0	-0.027	-0.003	3.731	-0.063	0.087	0.000	-0.018	-0.132	0.000
288	A	420	GLU	-1	-0.784	-0.879	8.637	0.399	0.399	0.000	0.000	0.000	0.000
289	A	421	TYR	0	-0.050	-0.052	5.212	0.193	0.193	0.000	0.000	0.000	0.000
290	A	422	ARG	1	0.898	0.930	6.233	0.411	0.411	0.000	0.000	0.000	0.000
291	A	423	ARG	1	0.867	0.923	8.534	-0.657	-0.657	0.000	0.000	0.000	0.000
292	A	424	GLY	0	-0.005	0.004	5.698	0.026	0.060	-0.001	-0.006	-0.026	0.000
293	A	425	TYR	0	-0.030	-0.007	4.666	1.203	1.763	0.008	-0.146	-0.422	-0.001
294	A	426	LYS	1	0.933	0.948	2.407	-13.188	-9.585	4.895	-3.014	-5.485	0.014
295	A	427	PHE	0	0.019	0.026	2.862	-0.772	-2.100	0.114	1.942	-0.729	0.001
296	A	428	SER	0	0.062	0.022	4.594	0.273	0.365	-0.001	-0.005	-0.086	0.000
297	A	429	THR	0	-0.007	-0.003	6.198	-0.336	-0.336	0.000	0.000	0.000	0.000
298	A	430	TYR	0	0.029	0.026	7.343	-0.407	-0.407	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.034	0.007	8.711	-0.262	-0.262	0.000	0.000	0.000	0.000
300	A	432	THR	0	-0.049	-0.042	10.402	-0.237	-0.237	0.000	0.000	0.000	0.000
301	A	433	TRP	0	-0.011	0.000	12.468	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	434	TRP	0	0.070	0.027	12.479	-0.153	-0.153	0.000	0.000	0.000	0.000
303	A	435	ILE	0	-0.051	-0.008	12.772	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	436	ARG	1	0.952	0.971	15.344	-0.783	-0.783	0.000	0.000	0.000	0.000
305	A	437	GLN	0	-0.006	0.030	18.108	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.036	0.015	19.439	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	439	ILE	0	-0.014	-0.002	19.303	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	440	THR	0	-0.074	-0.062	21.944	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	441	ARG	1	0.855	0.915	23.733	-0.236	-0.236	0.000	0.000	0.000	0.000
310	A	442	SER	0	-0.009	-0.033	25.179	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	443	ILE	0	-0.077	-0.039	25.414	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	444	ALA	0	-0.068	-0.040	28.345	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	445	ASP	-1	-0.797	-0.864	30.124	0.174	0.174	0.000	0.000	0.000	0.000
314	A	446	GLN	0	-0.093	-0.024	31.563	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:113:MET)