FMO DATABASE

FMODB ID: QY35Y

Calculation Name: 3DSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N9

Base Structure: X-ray

Registration Date: 2023-09-20

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5457492.384136
FMO2-HF: Nuclear repulsion	5323685.651493
FMO2-HF: Total energy	-133806.732643
FMO2-MP2: Total energy	-134206.07582

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-29.006	-21.278	22.214	-10.265	-19.679	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.028

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	3	PHE	0	-0.009	0.003	3.875	-0.484	2.239	-0.016	-1.337	-1.371	0.004
4	A	4	ALA	0	0.026	0.015	5.678	-0.456	-0.456	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.024	-0.004	9.497	0.279	0.279	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	-0.013	11.998	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.009	15.633	0.088	0.088	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.822	-0.910	18.718	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.008	0.007	18.295	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.091	-0.046	22.419	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.068	0.035	22.861	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.032	-0.006	26.583	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.044	-0.019	29.541	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.895	-0.932	31.415	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.012	-0.028	31.864	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.090	-0.061	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.011	0.004	38.153	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.855	0.925	37.323	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.074	0.042	36.195	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.032	-0.031	34.705	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.737	0.844	29.971	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.820	-0.886	30.625	0.098	0.098	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.795	-0.896	29.530	0.079	0.079	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.769	-0.837	28.907	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.016	-0.010	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.009	-0.002	24.869	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.818	-0.887	24.329	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.009	0.005	23.729	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.003	-0.021	17.498	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.773	0.876	19.558	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.041	-0.037	19.825	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.001	-0.003	17.005	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.002	0.004	14.883	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.821	-0.907	15.458	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.047	-0.022	15.005	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	-0.008	11.541	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.018	0.015	11.350	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.010	-0.005	12.962	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.818	-0.862	10.236	-1.005	-1.005	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.088	-0.057	9.126	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.044	-0.007	6.483	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.751	-0.852	2.547	-3.353	-1.398	3.728	-2.182	-3.501	-0.028
43	A	43	PHE	0	-0.002	-0.018	2.829	-1.761	-1.388	1.732	-0.467	-1.637	0.003
44	A	44	ILE	0	-0.009	-0.007	6.970	-0.519	-0.519	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.016	0.000	8.768	0.190	0.190	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.026	-0.003	11.434	-0.213	-0.213	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.071	0.029	15.279	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	-0.008	16.932	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.804	-0.894	20.412	0.154	0.154	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.042	0.034	19.542	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.018	-0.020	21.926	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.062	-0.036	25.750	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.002	-0.011	28.760	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.003	0.022	28.603	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.888	0.940	29.672	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.041	0.034	28.233	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.011	-0.004	31.404	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.057	0.000	31.719	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.023	0.004	31.824	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.018	-0.003	28.097	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	0.002	26.428	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.940	0.968	26.865	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.837	0.909	26.905	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.034	0.014	23.353	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.021	-0.012	22.334	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	-0.001	22.606	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.014	21.191	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.021	-0.003	17.273	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.021	17.942	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.046	0.049	17.307	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.009	0.008	13.324	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.880	0.953	14.200	-0.559	-0.559	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.970	-0.993	16.251	0.197	0.197	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.077	-0.039	13.739	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.051	-0.028	12.688	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.000	0.023	8.697	0.200	0.200	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.038	-0.004	8.581	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.018	-0.006	10.163	0.095	0.095	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.010	0.015	7.193	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.010	-0.015	12.358	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.008	0.019	15.744	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.790	-0.879	18.498	0.344	0.344	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.012	-0.024	22.133	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.095	-0.063	24.100	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.793	0.891	26.880	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.710	-0.868	23.470	0.260	0.260	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.881	0.943	25.652	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.018	-0.026	26.823	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.017	-0.018	28.493	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.916	0.941	31.163	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.030	0.027	30.901	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.070	0.034	26.776	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.033	-0.024	23.560	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.017	-0.004	25.179	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.009	0.009	19.836	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.015	-0.005	21.676	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.010	0.020	23.224	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.010	-0.012	21.226	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.750	-0.833	18.598	0.546	0.546	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.913	-0.944	20.581	0.316	0.316	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.104	-0.054	22.768	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.005	0.009	18.561	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.041	-0.023	17.345	0.052	0.052	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.028	-0.013	15.930	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.047	-0.038	13.257	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.035	-0.017	14.713	0.081	0.081	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.009	0.006	12.991	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.017	-0.001	16.640	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.113	-0.047	19.487	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.824	0.887	19.395	-0.467	-0.467	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.883	0.923	24.289	-0.201	-0.201	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.904	-0.951	24.756	0.258	0.258	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.892	0.962	21.957	-0.267	-0.267	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	-0.007	18.183	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.756	-0.868	17.119	0.440	0.440	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.048	-0.041	15.259	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.819	-0.891	12.551	0.856	0.856	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.013	-0.004	8.978	0.227	0.227	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.012	0.010	11.287	0.121	0.121	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.003	-0.004	13.397	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.028	15.060	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.851	-0.908	17.374	0.348	0.348	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.823	0.891	19.523	-0.324	-0.324	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.026	0.018	21.986	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.003	-0.004	25.398	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.071	-0.050	26.680	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.006	0.002	28.748	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.880	-0.914	25.091	0.208	0.208	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.014	-0.004	21.584	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.016	-0.007	17.698	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.012	-0.004	16.375	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.866	0.929	12.604	-0.479	-0.479	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.061	0.016	10.951	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.023	-0.010	7.353	0.038	0.038	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.011	-0.062	2.758	-2.334	-3.234	4.577	-0.917	-2.760	0.006
136	A	136	LYS	1	0.856	0.934	3.161	-3.529	-1.998	0.135	-0.478	-1.188	-0.002
137	A	137	ASP	-1	-0.859	-0.923	2.567	-6.781	-5.311	2.545	-1.564	-2.451	-0.020
138	A	138	LEU	0	0.000	0.010	2.472	0.294	-1.781	6.913	-1.122	-3.717	0.000
139	A	139	GLU	-1	-0.799	-0.873	3.855	1.403	1.519	0.003	-0.007	-0.113	0.000
140	A	140	ILE	0	-0.020	-0.016	6.252	0.143	0.143	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.032	-0.003	9.735	-0.290	-0.290	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.069	0.012	13.437	0.023	0.023	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.074	-0.033	16.266	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.935	0.976	19.572	-0.279	-0.279	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.083	-0.050	21.993	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.071	-0.015	24.496	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.065	0.022	27.393	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.088	0.029	30.678	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.007	-0.007	31.896	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.006	0.000	25.488	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.086	0.023	24.656	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.810	-0.880	30.125	0.070	0.070	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.071	-0.029	33.659	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.121	-0.053	29.699	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.912	0.921	29.736	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.785	-0.884	27.003	0.105	0.105	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.038	-0.011	25.254	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.022	0.015	21.118	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.849	0.916	21.485	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.782	0.895	23.135	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.011	-0.013	21.188	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.034	-0.010	16.990	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.909	0.954	16.928	-0.242	-0.242	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.008	0.016	13.036	0.059	0.059	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.035	-0.046	10.175	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.935	-0.972	9.357	0.081	0.081	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.006	-0.005	3.988	0.116	0.229	-0.001	-0.018	-0.094	0.000
168	A	168	ALA	0	0.004	0.019	6.835	0.320	0.320	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.002	0.002	6.140	-0.258	-0.258	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.039	-0.003	9.987	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.032	-0.009	12.959	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.008	-0.012	14.853	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.777	0.911	18.681	-0.243	-0.243	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.001	-0.048	21.263	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.052	0.054	23.470	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.001	-0.002	22.164	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.874	0.913	25.584	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.756	-0.866	26.091	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.105	-0.053	23.052	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.020	-0.028	26.428	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.877	-0.937	29.145	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.054	-0.023	28.487	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.755	0.850	24.670	0.037	0.037	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.044	-0.011	31.362	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.939	-0.945	29.499	0.049	0.049	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.904	-0.969	32.705	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.056	-0.019	30.772	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.007	0.009	28.631	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.823	-0.880	27.534	0.120	0.120	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.012	0.013	22.838	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.069	0.010	25.988	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.009	-0.006	21.139	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.019	0.017	22.864	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.836	-0.910	25.207	0.078	0.078	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.020	0.000	18.553	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.022	0.013	18.172	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.826	-0.882	18.428	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.015	-0.008	15.754	0.039	0.039	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.036	-0.035	11.925	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.025	0.045	7.022	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.019	-0.045	8.801	-0.243	-0.243	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.026	-0.035	10.789	0.181	0.181	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.024	0.008	12.125	-0.099	-0.099	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.013	-0.005	14.127	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.051	-0.006	17.642	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.042	-0.016	20.307	0.022	0.022	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.028	0.024	23.904	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.056	0.033	23.514	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.784	0.870	25.051	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.894	0.950	19.612	0.244	0.244	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.004	-0.009	20.287	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.775	-0.824	17.291	-0.279	-0.279	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.004	-0.002	18.323	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.047	-0.031	16.780	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.017	-0.032	17.353	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.006	-0.026	16.500	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.043	-0.001	16.605	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.002	-0.008	12.411	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.027	-0.008	11.048	0.045	0.045	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.013	-0.003	13.827	0.103	0.103	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.001	0.000	14.002	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.003	-0.016	16.606	0.068	0.068	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.005	-0.006	16.386	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.026	-0.003	18.300	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.003	-0.019	20.783	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.009	0.002	18.488	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.707	-0.839	22.429	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.748	0.868	26.259	0.059	0.059	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.036	0.027	28.462	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.793	-0.914	30.381	0.016	0.016	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.025	-0.028	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.012	-0.005	34.903	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.806	-0.870	28.705	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.037	-0.004	31.151	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.841	-0.906	30.557	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.003	-0.004	32.584	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.786	0.869	35.949	0.039	0.039	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.001	-0.010	38.870	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.796	-0.885	41.309	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.031	0.001	45.031	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.792	-0.897	48.510	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.023	0.026	51.596	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.049	-0.020	52.666	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.942	0.948	46.363	0.053	0.053	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.008	-0.002	45.024	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.803	0.891	43.039	0.037	0.037	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.805	-0.870	38.998	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.839	0.918	33.819	0.068	0.068	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.009	-0.038	33.059	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.009	0.011	31.938	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.009	0.006	26.223	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.044	-0.034	24.904	0.030	0.030	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.807	0.894	23.540	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.040	0.010	20.154	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.038	-0.003	13.097	0.046	0.046	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.037	-0.040	13.031	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.011	0.024	9.409	0.131	0.131	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.038	-0.019	7.054	0.035	0.035	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.793	-0.889	5.337	-2.550	-2.550	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.866	-0.929	2.418	-11.939	-10.013	2.595	-2.084	-2.437	-0.023
261	A	261	PHE	0	-0.010	-0.019	3.953	1.336	1.832	0.003	-0.089	-0.410	0.000
262	A	262	LYS	1	0.944	0.982	6.759	1.757	1.757	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.024	-0.005	9.292	-0.153	-0.153	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.744	0.809	10.170	1.152	1.152	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.027	0.000	13.716	0.037	0.037	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.006	-0.002	14.945	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.850	-0.910	17.572	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.010	0.004	19.957	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.827	0.899	22.638	0.149	0.149	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.032	0.031	25.583	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.675	0.789	28.258	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.009	0.014	31.808	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.004	-0.008	33.197	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.014	0.000	34.984	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.767	-0.851	38.031	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.038	0.012	40.014	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.900	0.967	43.529	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.016	0.007	45.848	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.942	0.970	49.529	0.020	0.020	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.014	0.005	52.409	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.081	-0.094	56.101	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.885	-0.945	57.837	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.778	-0.893	58.283	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.869	-0.884	55.950	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.005	-0.001	52.850	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.941	0.960	53.831	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.821	0.922	54.745	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.007	0.003	50.736	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.057	0.015	49.608	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.958	0.977	50.928	0.020	0.020	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.867	0.931	50.243	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.024	0.018	44.658	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.035	0.020	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.037	-0.023	46.179	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.037	-0.008	42.752	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.016	0.002	41.373	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.018	0.030	38.095	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	LYS	1	1.009	0.982	40.307	0.024	0.024	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.014	0.004	34.861	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.044	0.035	36.901	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.037	-0.008	35.187	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.005	-0.013	38.030	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.804	0.893	40.326	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.004	0.004	42.369	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.063	-0.055	42.541	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.025	0.000	46.782	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.003	0.003	50.614	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	TRP	0	0.040	0.016	52.490	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.955	0.963	55.921	0.012	0.012	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.953	0.972	59.305	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.025	0.006	58.116	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.038	0.012	56.106	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.788	-0.885	57.338	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.036	-0.015	52.209	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.023	-0.051	53.756	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.863	-0.924	54.736	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.033	-0.032	50.362	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.840	0.919	50.143	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.907	-0.934	50.496	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.051	-0.021	51.927	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.041	-0.022	46.322	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.010	0.006	47.089	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.044	-0.028	41.985	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.795	-0.874	38.247	0.009	0.009	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.000	0.012	39.632	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.023	0.021	41.594	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.854	0.923	42.621	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.031	0.001	44.500	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.815	-0.868	44.303	0.009	0.009	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.013	-0.002	47.561	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	TRP	0	0.013	-0.011	45.198	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.948	0.983	52.696	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.002	0.009	54.843	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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