FMO DATABASE

FMODB ID: L7LK9

Calculation Name: 1YB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZR83

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3723861.181934
FMO2-HF: Nuclear repulsion	3613818.180928
FMO2-HF: Total energy	-110043.001006
FMO2-MP2: Total energy	-110358.410256

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.
-15.787	-9.624	5.78	-3.269	-8.678	-0.002

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 : 0.022 / q_NPA : -0.004

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	LEU	0	0.013	-0.004	2.054	-2.466	-0.693	1.465	-0.990	-2.248	-0.001
4	A	4	GLY	0	0.069	0.025	5.365	0.568	0.664	-0.001	-0.008	-0.087	0.000
5	A	5	PHE	0	-0.038	-0.008	8.850	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.024	-0.012	11.887	0.094	0.094	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.038	0.035	14.960	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.014	0.012	15.159	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.002	-0.001	18.307	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.009	-0.024	20.370	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.009	0.006	19.090	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.076	0.024	16.120	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.012	-0.013	15.327	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.005	0.016	16.088	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.025	0.009	13.051	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.027	0.016	11.408	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.012	-0.015	11.624	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.035	-0.016	12.334	0.127	0.127	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.002	0.006	6.529	0.131	0.131	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.017	8.432	0.348	0.348	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.853	0.932	10.487	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.027	-0.006	8.468	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	0.000	8.983	0.345	0.345	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.812	0.926	3.264	-8.380	-7.034	0.224	-0.754	-0.817	0.007
25	A	25	GLN	0	0.080	0.042	6.140	-0.349	-0.349	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.018	-0.018	6.757	-0.593	-0.593	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.887	0.978	9.287	0.981	0.981	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.009	-0.005	11.671	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.064	0.038	14.033	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.023	-0.028	17.235	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.036	0.040	20.192	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.028	-0.011	23.657	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.012	-0.004	23.324	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.014	-0.005	18.023	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.002	0.006	19.875	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.813	-0.947	20.018	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.846	-0.889	18.323	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.003	-0.018	14.445	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.023	-0.006	15.683	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.026	-0.020	17.501	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.080	-0.035	13.920	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.008	0.000	13.003	0.075	0.075	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.056	-0.016	12.514	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.020	-0.016	13.034	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.003	-0.015	15.106	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.070	-0.022	14.506	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.869	-0.947	17.585	-0.269	-0.269	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.090	-0.031	19.120	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.074	0.023	16.829	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.882	0.968	15.567	0.351	0.351	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.033	-0.031	14.993	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.026	0.005	11.029	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.031	-0.005	10.503	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.884	-0.927	10.073	-0.677	-0.677	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.053	-0.032	9.625	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.013	-0.037	6.273	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.896	-0.921	2.130	-3.007	-2.417	2.084	-0.791	-1.883	-0.005
58	A	58	ILE	0	-0.015	-0.006	2.244	-1.291	-0.390	1.870	-0.425	-2.347	-0.003
59	A	59	ILE	0	-0.011	-0.007	5.002	0.223	0.231	-0.001	-0.005	-0.002	0.000
60	A	60	PHE	0	0.008	-0.005	5.951	0.169	0.169	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.031	0.025	10.845	0.097	0.097	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.038	-0.012	14.556	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.007	0.017	17.139	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.062	-0.043	20.509	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.844	-0.910	24.023	-0.242	-0.242	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.063	-0.007	23.619	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.030	0.011	23.699	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.037	0.008	23.195	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.029	-0.002	18.478	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.942	-0.977	19.709	-0.334	-0.334	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.903	-0.944	21.619	-0.343	-0.343	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.023	-0.004	16.550	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.013	-0.016	15.222	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.129	-0.085	18.078	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.154	0.098	20.834	0.040	0.040	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-1.025	-1.005	21.771	-0.292	-0.292	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.032	-0.026	21.432	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.048	0.018	18.801	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.066	-0.033	13.943	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.069	0.043	15.505	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.894	0.935	18.235	0.303	0.303	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.032	0.021	13.779	0.039	0.039	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.063	-0.025	12.997	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.093	0.021	11.335	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.027	0.011	10.140	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.071	-0.025	7.547	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.820	0.929	5.326	1.074	1.074	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.013	0.003	5.012	0.359	0.359	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	0.017	6.762	-0.364	-0.364	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.000	-0.014	8.138	0.150	0.150	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.751	-0.877	10.962	-0.528	-0.528	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.027	-0.012	12.765	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.025	0.009	16.086	0.084	0.084	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.071	-0.027	19.540	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.010	0.009	20.433	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.009	-0.005	23.647	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.052	0.017	23.436	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.021	0.005	23.645	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.855	-0.887	24.107	-0.251	-0.251	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.051	0.018	18.386	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.899	0.966	19.777	0.201	0.201	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.876	0.891	21.003	0.251	0.251	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.025	-0.012	18.603	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.045	0.024	16.301	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.010	-0.005	16.696	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.956	1.001	19.042	0.346	0.346	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.009	-0.006	12.943	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.003	-0.003	14.164	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-1.037	-0.996	15.440	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.095	-0.052	15.590	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.010	0.001	13.193	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.022	-0.016	9.755	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.806	-0.889	8.195	-0.802	-0.802	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.029	-0.012	10.031	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.055	0.002	9.200	0.106	0.106	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.757	-0.876	12.332	-0.464	-0.464	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	-0.012	13.977	0.051	0.051	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.029	0.021	15.801	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.046	0.022	17.229	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.058	-0.041	19.290	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.062	0.019	21.506	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.006	0.006	22.748	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.835	-0.906	22.034	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.005	-0.018	21.659	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.045	0.038	21.303	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.007	-0.015	17.588	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.814	0.889	16.926	0.074	0.074	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.957	-0.984	18.205	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.070	0.065	15.885	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.089	-0.040	16.586	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.028	0.002	15.939	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.027	-0.010	18.260	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.036	-0.041	13.698	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.013	0.011	17.709	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.010	-0.008	12.983	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.019	0.023	16.195	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.002	-0.037	13.769	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.894	-0.940	12.499	-0.379	-0.379	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.012	0.005	12.087	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.985	0.986	10.366	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.037	0.037	7.664	0.046	0.046	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.032	-0.002	7.757	-0.197	-0.197	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.913	-0.984	9.668	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.795	0.892	3.000	0.667	1.406	0.084	-0.121	-0.702	0.000
145	A	145	VAL	0	-0.002	-0.004	5.076	-0.535	-0.406	-0.001	-0.004	-0.125	0.000
146	A	146	LYS	1	0.845	0.930	6.699	0.125	0.125	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.019	0.000	5.848	0.082	0.082	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.028	-0.014	3.021	-0.300	0.281	0.056	-0.171	-0.467	0.000
149	A	149	PHE	0	0.032	-0.002	6.966	0.072	0.072	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.856	-0.913	10.326	0.162	0.162	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.087	-0.033	7.346	0.105	0.105	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.029	-0.016	10.015	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.004	-0.015	12.830	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.941	0.994	15.389	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.013	-0.010	17.689	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.042	0.043	13.883	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.054	-0.043	17.135	0.041	0.041	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.022	0.013	14.443	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.029	-0.034	17.406	0.035	0.035	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.031	0.023	18.854	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.009	0.036	17.842	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.044	-0.056	14.321	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.015	-0.020	17.974	0.032	0.032	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.874	-0.949	20.473	-0.195	-0.195	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.037	0.028	18.686	0.022	0.022	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.035	-0.016	18.940	0.059	0.059	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.065	-0.035	21.953	0.030	0.030	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.035	-0.012	22.408	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.902	0.950	22.640	0.243	0.243	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.024	-0.019	24.534	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.010	27.528	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.004	0.003	26.701	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.031	-0.023	27.567	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.031	0.034	30.211	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.038	0.023	32.347	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.028	-0.001	29.958	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.015	0.005	33.314	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.028	-0.012	35.763	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.018	-0.005	36.003	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.028	-0.009	34.429	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	GLH	0	-0.082	-0.112	38.564	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.045	0.025	41.204	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.040	-0.024	40.137	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.017	-0.030	42.120	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.821	-0.843	44.625	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.018	-0.001	46.480	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.008	-0.004	44.551	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.014	0.027	47.842	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.021	-0.004	50.177	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.004	-0.007	51.075	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.010	0.000	51.683	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.860	0.936	53.542	0.031	0.031	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.038	-0.015	55.825	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.035	-0.019	57.015	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.055	-0.017	54.438	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.856	-0.929	51.610	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.070	0.007	48.182	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.039	0.019	47.201	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.924	0.950	48.044	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.020	0.025	48.794	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.948	0.979	40.214	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.045	-0.024	44.748	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.038	-0.018	46.684	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.027	-0.024	45.262	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.027	0.004	39.198	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.037	-0.013	42.726	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.011	-0.012	44.040	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.014	-0.021	43.043	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.015	0.016	42.630	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.029	0.007	39.757	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.076	0.037	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.990	0.988	29.752	0.030	0.030	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.006	-0.003	33.291	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.001	-0.007	36.084	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.924	-0.965	35.971	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.007	-0.004	32.866	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.021	-0.009	32.565	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.047	0.020	37.427	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.953	-0.969	39.177	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.858	0.930	31.525	0.051	0.051	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.057	-0.012	39.771	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.014	0.001	42.725	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.040	-0.020	41.857	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.783	0.877	43.785	0.035	0.035	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.011	-0.007	38.782	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.011	0.028	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.870	-0.934	35.433	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.101	-0.061	32.200	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.064	0.052	29.963	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.052	-0.038	26.560	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.935	0.984	30.299	0.102	0.102	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.060	0.051	32.395	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.018	-0.002	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.034	-0.016	26.986	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.005	-0.006	30.513	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.038	-0.022	32.033	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.943	0.983	25.783	0.207	0.207	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.867	-0.957	27.450	-0.189	-0.189	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.020	-0.011	30.189	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.026	0.015	32.633	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.020	0.003	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.004	0.010	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.027	0.011	31.970	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.010	0.002	32.121	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.033	-0.033	29.541	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.017	-0.008	31.714	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.966	0.994	34.835	0.127	0.127	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.054	-0.025	32.464	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.056	-0.031	30.088	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.019	0.008	34.373	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.009	-0.008	33.562	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.001	-0.006	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	-0.005	34.836	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.052	0.028	39.465	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.082	0.020	41.377	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.023	0.015	35.499	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.008	0.004	38.714	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.014	0.005	40.799	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.016	-0.004	38.817	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.029	0.022	35.677	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.900	-0.952	39.597	-0.084	-0.084	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.005	42.429	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.008	-0.015	35.723	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.015	0.017	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.006	0.011	42.587	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	CYS	0	-0.029	0.003	41.060	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.033	-0.003	40.155	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.044	-0.022	41.871	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.100	-0.067	44.910	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.020	0.022	43.103	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.061	-0.001	40.925	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.007	-0.005	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.015	-0.025	34.256	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.019	0.042	35.864	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.719	-0.827	33.345	-0.073	-0.073	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.008	-0.015	31.152	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.012	-0.053	35.708	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.026	-0.028	37.904	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.033	-0.013	39.156	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.028	0.011	41.016	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.015	-0.017	43.031	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.012	0.001	44.500	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.057	0.012	44.989	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.760	-0.857	47.615	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.025	-0.011	49.322	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.053	-0.020	49.007	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.003	0.020	52.289	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.060	-0.024	53.873	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.029	-0.024	53.275	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.883	0.945	48.317	0.036	0.036	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.000	0.002	48.018	0.002	0.002	0.000	0.000	0.000	0.000

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