FMO DATABASE

FMODB ID: 8NN8Y

Calculation Name: 3HHP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHP

Chain ID: C

ChEMBL ID:

UniProt ID: P61889

Base Structure: X-ray

Registration Date: 2023-09-27

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4199605.130001
FMO2-HF: Nuclear repulsion	4086956.602555
FMO2-HF: Total energy	-112648.527445
FMO2-MP2: Total energy	-112979.787109

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-29.391	-17.213	21.642	-10.818	-23.001	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.026

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	C	3	VAL	0	0.002	-0.004	2.891	-0.728	1.948	0.175	-1.197	-1.653	0.001
4	C	4	ALA	0	0.023	0.016	4.948	0.221	0.262	-0.001	-0.004	-0.035	0.000
5	C	5	VAL	0	-0.024	-0.020	8.643	0.338	0.338	0.000	0.000	0.000	0.000
6	C	6	LEU	0	0.019	0.004	11.335	-0.022	-0.022	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.007	-0.017	14.571	0.093	0.093	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.038	-0.023	14.799	0.043	0.043	0.000	0.000	0.000	0.000
9	C	9	ALA	0	-0.006	0.008	16.544	0.010	0.010	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.039	0.032	19.946	0.035	0.035	0.000	0.000	0.000	0.000
11	C	11	GLY	0	-0.008	-0.015	19.799	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	ILE	0	-0.014	-0.012	16.605	0.009	0.009	0.000	0.000	0.000	0.000
13	C	13	GLY	0	0.041	0.028	15.412	0.016	0.016	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.023	-0.021	15.302	-0.046	-0.046	0.000	0.000	0.000	0.000
15	C	15	ALA	0	-0.005	0.003	16.823	-0.018	-0.018	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.000	-0.002	10.822	0.012	0.012	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.001	0.005	12.066	-0.027	-0.027	0.000	0.000	0.000	0.000
18	C	18	LEU	0	0.037	0.018	12.835	-0.077	-0.077	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.011	0.007	13.585	0.007	0.007	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.025	0.004	7.071	0.056	0.056	0.000	0.000	0.000	0.000
21	C	21	LYS	1	0.833	0.922	9.272	0.644	0.644	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.055	-0.039	11.342	0.036	0.036	0.000	0.000	0.000	0.000
23	C	23	GLN	0	-0.044	-0.017	10.750	0.163	0.163	0.000	0.000	0.000	0.000
24	C	24	LEU	0	-0.006	0.010	3.947	0.210	0.379	0.000	-0.022	-0.147	0.000
25	C	25	PRO	0	0.015	0.016	4.310	-0.521	-0.345	-0.001	-0.012	-0.163	0.000
26	C	26	SER	0	-0.006	-0.001	5.267	-1.000	-1.000	0.000	0.000	0.000	0.000
27	C	27	GLY	0	-0.013	-0.007	5.486	0.713	0.713	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.050	-0.022	2.300	-3.716	-1.646	0.821	-1.351	-1.539	-0.002
29	C	29	GLU	-1	-0.868	-0.925	3.196	-0.743	-0.186	0.015	0.002	-0.574	0.000
30	C	30	LEU	0	0.005	0.015	5.731	-0.582	-0.582	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.065	-0.051	8.319	0.201	0.201	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.004	0.007	10.649	0.164	0.164	0.000	0.000	0.000	0.000
33	C	33	TYR	0	0.009	-0.037	13.523	-0.014	-0.014	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.794	-0.908	16.052	-0.218	-0.218	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.025	0.045	19.367	-0.017	-0.017	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.009	0.001	22.728	0.015	0.015	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.045	0.006	22.660	-0.033	-0.033	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.007	0.003	22.399	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	39	THR	0	0.005	0.010	17.473	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.012	-0.011	18.822	-0.049	-0.049	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.021	0.020	20.014	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.007	0.001	17.454	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ALA	0	0.011	0.005	15.747	-0.020	-0.020	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.032	-0.011	16.735	-0.039	-0.039	0.000	0.000	0.000	0.000
45	C	45	ASP	-1	-0.895	-0.928	19.279	-0.294	-0.294	0.000	0.000	0.000	0.000
46	C	46	LEU	0	0.045	0.011	15.046	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.111	-0.085	14.886	-0.026	-0.026	0.000	0.000	0.000	0.000
48	C	48	HIS	0	-0.063	-0.028	15.960	0.031	0.031	0.000	0.000	0.000	0.000
49	C	49	ILE	0	0.012	0.019	15.665	0.057	0.057	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.007	0.001	15.272	-0.079	-0.079	0.000	0.000	0.000	0.000
51	C	51	THR	0	0.011	-0.009	11.567	0.027	0.027	0.000	0.000	0.000	0.000
52	C	52	ALA	0	0.003	0.008	9.823	-0.123	-0.123	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.010	0.002	6.790	-0.161	-0.161	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.834	0.911	7.521	2.467	2.467	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.024	0.013	8.782	-0.342	-0.342	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.909	0.953	11.502	1.086	1.086	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.045	0.020	13.701	-0.073	-0.073	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.019	-0.012	13.700	0.048	0.048	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.000	-0.029	18.263	0.039	0.039	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.028	0.030	21.093	-0.016	-0.016	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.918	-0.962	22.553	-0.244	-0.244	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.796	-0.863	19.308	-0.478	-0.478	0.000	0.000	0.000	0.000
63	C	63	ALA	0	0.031	0.011	15.585	-0.037	-0.037	0.000	0.000	0.000	0.000
64	C	64	THR	0	-0.026	-0.047	15.019	-0.114	-0.114	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.005	-0.001	14.244	-0.121	-0.121	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.027	-0.020	12.437	-0.184	-0.184	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.011	-0.001	10.423	-0.324	-0.324	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.890	-0.941	10.082	-1.264	-1.264	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.016	0.011	8.599	-0.270	-0.270	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.054	-0.019	5.752	-0.931	-0.931	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.795	-0.889	2.113	-15.349	-11.676	7.142	-4.653	-6.162	-0.054
72	C	72	VAL	0	-0.026	-0.015	3.320	1.110	1.983	0.440	-0.237	-1.076	0.001
73	C	73	VAL	0	0.021	0.009	5.580	-0.895	-0.895	0.000	0.000	0.000	0.000
74	C	74	LEU	0	-0.009	0.008	8.126	0.267	0.267	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.002	-0.005	10.713	-0.156	-0.156	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.039	0.019	14.456	0.063	0.063	0.000	0.000	0.000	0.000
77	C	77	ALA	0	-0.019	0.000	17.077	0.003	0.003	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.027	0.024	19.162	0.029	0.029	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.086	-0.044	22.817	-0.017	-0.017	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.051	0.026	26.046	0.017	0.017	0.000	0.000	0.000	0.000
81	C	81	ARG	1	0.857	0.895	28.451	0.014	0.014	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.966	0.985	28.442	0.110	0.110	0.000	0.000	0.000	0.000
83	C	83	PRO	0	0.028	-0.009	33.997	0.006	0.006	0.000	0.000	0.000	0.000
84	C	84	GLY	0	0.012	0.020	37.306	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	85	MET	0	-0.011	0.032	31.093	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	ASP	-1	-0.698	-0.815	36.357	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.876	0.907	33.873	-0.022	-0.022	0.000	0.000	0.000	0.000
88	C	88	SER	0	-0.003	-0.016	32.896	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.779	-0.874	33.064	-0.043	-0.043	0.000	0.000	0.000	0.000
90	C	90	LEU	0	-0.044	-0.032	28.776	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	91	PHE	0	-0.010	0.000	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	92	ASN	0	0.005	-0.021	28.178	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.000	0.004	27.305	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.039	0.021	24.413	-0.031	-0.031	0.000	0.000	0.000	0.000
95	C	95	ALA	0	0.029	0.018	23.689	-0.007	-0.007	0.000	0.000	0.000	0.000
96	C	96	GLY	0	0.012	0.001	24.623	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.036	-0.014	20.934	-0.020	-0.020	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.021	0.007	19.041	-0.028	-0.028	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.908	0.954	20.080	0.088	0.088	0.000	0.000	0.000	0.000
100	C	100	ASN	0	-0.005	0.001	21.828	-0.023	-0.023	0.000	0.000	0.000	0.000
101	C	101	LEU	0	0.015	0.003	17.046	-0.029	-0.029	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.028	0.016	16.416	-0.046	-0.046	0.000	0.000	0.000	0.000
103	C	103	GLN	0	0.033	0.024	17.585	0.011	0.011	0.000	0.000	0.000	0.000
104	C	104	GLN	0	-0.032	-0.021	17.459	-0.067	-0.067	0.000	0.000	0.000	0.000
105	C	105	VAL	0	0.014	0.000	12.382	-0.066	-0.066	0.000	0.000	0.000	0.000
106	C	106	ALA	0	-0.024	-0.014	14.416	-0.045	-0.045	0.000	0.000	0.000	0.000
107	C	107	LYS	1	0.831	0.925	16.861	0.454	0.454	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.033	-0.015	13.115	0.027	0.027	0.000	0.000	0.000	0.000
109	C	109	CYS	0	-0.024	0.008	9.659	-0.104	-0.104	0.000	0.000	0.000	0.000
110	C	110	PRO	0	0.028	0.014	11.057	0.057	0.057	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.908	0.948	9.554	0.454	0.454	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.034	0.037	6.859	0.028	0.028	0.000	0.000	0.000	0.000
113	C	113	CYS	0	-0.042	-0.004	6.524	0.231	0.231	0.000	0.000	0.000	0.000
114	C	114	ILE	0	-0.001	-0.010	8.506	-0.203	-0.203	0.000	0.000	0.000	0.000
115	C	115	GLY	0	0.045	0.016	11.067	0.114	0.114	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.049	-0.021	12.158	-0.119	-0.119	0.000	0.000	0.000	0.000
117	C	117	ILE	0	-0.009	-0.014	13.062	0.055	0.055	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.034	-0.039	17.146	0.000	0.000	0.000	0.000	0.000	0.000
119	C	119	ASN	0	0.020	0.034	20.096	0.027	0.027	0.000	0.000	0.000	0.000
120	C	120	PRO	0	0.009	0.005	23.084	-0.021	-0.021	0.000	0.000	0.000	0.000
121	C	121	VAL	0	0.050	0.010	19.455	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	122	ASN	0	-0.019	-0.014	22.046	0.026	0.026	0.000	0.000	0.000	0.000
123	C	123	THR	0	-0.020	-0.008	24.740	0.001	0.001	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.036	-0.053	21.140	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	125	VAL	0	0.041	0.024	18.058	-0.017	-0.017	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.041	0.034	20.390	-0.005	-0.005	0.000	0.000	0.000	0.000
127	C	127	ILE	0	-0.043	-0.010	22.437	-0.014	-0.014	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.003	-0.006	17.734	-0.021	-0.021	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.020	0.002	19.562	-0.018	-0.018	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.829	-0.911	20.530	-0.012	-0.012	0.000	0.000	0.000	0.000
131	C	131	VAL	0	-0.050	-0.028	20.046	-0.017	-0.017	0.000	0.000	0.000	0.000
132	C	132	LEU	0	0.006	0.001	15.816	-0.020	-0.020	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.825	0.933	19.488	-0.082	-0.082	0.000	0.000	0.000	0.000
134	C	134	LYS	1	0.812	0.896	22.339	0.042	0.042	0.000	0.000	0.000	0.000
135	C	135	ALA	0	-0.034	-0.004	20.289	-0.010	-0.010	0.000	0.000	0.000	0.000
136	C	136	GLY	0	-0.011	0.003	21.129	-0.020	-0.020	0.000	0.000	0.000	0.000
137	C	137	VAL	0	-0.040	-0.029	16.008	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	138	TYR	0	-0.061	-0.060	15.958	0.022	0.022	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.746	-0.858	12.423	0.276	0.276	0.000	0.000	0.000	0.000
140	C	140	LYS	1	0.817	0.901	14.476	-0.138	-0.138	0.000	0.000	0.000	0.000
141	C	141	ASN	0	-0.038	-0.008	13.006	0.047	0.047	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.878	0.929	8.042	-0.115	-0.115	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.042	0.004	11.295	0.050	0.050	0.000	0.000	0.000	0.000
144	C	144	PHE	0	0.014	0.007	9.882	0.035	0.035	0.000	0.000	0.000	0.000
145	C	145	GLY	0	-0.003	-0.003	14.592	-0.079	-0.079	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.014	-0.003	13.445	0.036	0.036	0.000	0.000	0.000	0.000
147	C	147	THR	0	0.039	-0.015	16.234	-0.041	-0.041	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.036	0.023	15.477	-0.039	-0.039	0.000	0.000	0.000	0.000
149	C	149	LEU	0	-0.023	-0.023	18.179	-0.015	-0.015	0.000	0.000	0.000	0.000
150	C	150	ASP	-1	-0.753	-0.869	20.560	0.181	0.181	0.000	0.000	0.000	0.000
151	C	151	ILE	0	0.014	0.050	19.803	-0.019	-0.019	0.000	0.000	0.000	0.000
152	C	152	ILE	0	0.016	0.011	19.358	-0.020	-0.020	0.000	0.000	0.000	0.000
153	C	153	ARG	1	0.789	0.893	22.523	-0.174	-0.174	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.039	-0.003	25.651	-0.022	-0.022	0.000	0.000	0.000	0.000
155	C	155	ASN	0	-0.008	-0.018	22.238	-0.026	-0.026	0.000	0.000	0.000	0.000
156	C	156	THR	0	0.001	-0.008	25.582	-0.013	-0.013	0.000	0.000	0.000	0.000
157	C	157	PHE	0	-0.027	-0.027	27.956	-0.013	-0.013	0.000	0.000	0.000	0.000
158	C	158	VAL	0	0.018	0.015	29.847	-0.012	-0.012	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.035	-0.017	29.359	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	160	GLU	-1	-0.929	-0.958	31.407	0.109	0.109	0.000	0.000	0.000	0.000
161	C	161	LEU	0	-0.054	-0.026	33.879	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.781	0.877	34.704	-0.138	-0.138	0.000	0.000	0.000	0.000
163	C	163	GLY	0	0.008	0.024	36.104	0.003	0.003	0.000	0.000	0.000	0.000
164	C	164	LYS	1	0.838	0.923	31.468	-0.172	-0.172	0.000	0.000	0.000	0.000
165	C	165	GLN	0	0.039	0.011	28.995	-0.008	-0.008	0.000	0.000	0.000	0.000
166	C	166	PRO	0	0.022	-0.007	26.661	0.015	0.015	0.000	0.000	0.000	0.000
167	C	167	GLY	0	-0.043	-0.008	23.783	0.014	0.014	0.000	0.000	0.000	0.000
168	C	168	GLU	-1	-0.941	-0.968	23.730	0.343	0.343	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.065	-0.025	25.826	-0.006	-0.006	0.000	0.000	0.000	0.000
170	C	170	GLU	-1	-0.732	-0.836	20.311	0.490	0.490	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.044	-0.020	24.211	-0.021	-0.021	0.000	0.000	0.000	0.000
172	C	172	PRO	0	0.043	0.024	22.890	0.016	0.016	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.019	-0.012	22.757	-0.034	-0.034	0.000	0.000	0.000	0.000
174	C	174	ILE	0	0.001	0.002	22.773	0.034	0.034	0.000	0.000	0.000	0.000
175	C	175	GLY	0	0.037	0.008	24.963	-0.020	-0.020	0.000	0.000	0.000	0.000
176	C	176	GLY	0	0.000	-0.013	24.221	0.007	0.007	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.777	0.878	19.919	-0.195	-0.195	0.000	0.000	0.000	0.000
178	C	178	SER	0	-0.045	-0.037	24.492	-0.022	-0.022	0.000	0.000	0.000	0.000
179	C	179	GLY	0	0.066	0.059	27.933	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.036	0.001	30.677	0.011	0.011	0.000	0.000	0.000	0.000
181	C	181	THR	0	0.004	-0.026	28.286	0.010	0.010	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.066	0.007	25.986	0.015	0.015	0.000	0.000	0.000	0.000
183	C	183	LEU	0	0.036	0.021	27.324	-0.014	-0.014	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.006	0.009	27.381	0.022	0.022	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.000	0.003	26.726	-0.017	-0.017	0.000	0.000	0.000	0.000
186	C	186	LEU	0	0.010	-0.010	29.290	0.011	0.011	0.000	0.000	0.000	0.000
187	C	187	SER	0	-0.092	-0.078	31.586	0.002	0.002	0.000	0.000	0.000	0.000
188	C	188	GLN	0	-0.057	-0.051	27.467	0.018	0.018	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.029	0.000	28.524	0.016	0.016	0.000	0.000	0.000	0.000
190	C	190	PRO	0	0.032	0.022	28.175	-0.018	-0.018	0.000	0.000	0.000	0.000
191	C	191	GLY	0	0.002	-0.003	31.223	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	192	VAL	0	-0.037	-0.023	32.613	-0.012	-0.012	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.001	-0.001	35.431	0.000	0.000	0.000	0.000	0.000	0.000
194	C	194	PHE	0	0.001	-0.004	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
195	C	195	THR	0	0.002	-0.008	38.798	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	196	GLU	-1	-0.818	-0.930	40.327	0.116	0.116	0.000	0.000	0.000	0.000
197	C	197	GLN	0	-0.045	-0.027	40.664	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.767	-0.865	38.315	0.120	0.120	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.032	0.019	35.425	0.006	0.006	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.020	0.024	36.035	0.005	0.005	0.000	0.000	0.000	0.000
201	C	201	ASP	-1	-0.825	-0.908	37.347	0.088	0.088	0.000	0.000	0.000	0.000
202	C	202	LEU	0	-0.030	-0.004	32.677	0.000	0.000	0.000	0.000	0.000	0.000
203	C	203	THR	0	-0.011	-0.009	32.557	0.008	0.008	0.000	0.000	0.000	0.000
204	C	204	LYS	1	0.887	0.942	32.929	-0.081	-0.081	0.000	0.000	0.000	0.000
205	C	205	ARG	1	0.836	0.891	32.446	-0.109	-0.109	0.000	0.000	0.000	0.000
206	C	206	ILE	0	0.005	-0.011	27.731	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	207	GLN	0	-0.064	-0.039	29.053	-0.008	-0.008	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.043	-0.037	31.029	-0.015	-0.015	0.000	0.000	0.000	0.000
209	C	209	ALA	0	0.058	0.047	28.557	-0.011	-0.011	0.000	0.000	0.000	0.000
210	C	210	GLY	0	-0.093	-0.053	28.242	0.005	0.005	0.000	0.000	0.000	0.000
211	C	211	THR	0	0.002	-0.004	28.927	-0.009	-0.009	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.741	-0.823	31.721	0.085	0.085	0.000	0.000	0.000	0.000
213	C	213	VAL	0	-0.017	-0.010	27.677	-0.005	-0.005	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.039	-0.024	30.136	-0.010	-0.010	0.000	0.000	0.000	0.000
215	C	215	GLU	-1	-0.942	-0.977	32.163	0.035	0.035	0.000	0.000	0.000	0.000
216	C	216	ALA	0	0.001	0.004	32.999	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	217	LYS	1	0.790	0.895	27.241	0.004	0.004	0.000	0.000	0.000	0.000
218	C	218	ALA	0	0.001	0.014	33.538	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	219	GLY	0	0.040	0.027	34.991	-0.005	-0.005	0.000	0.000	0.000	0.000
220	C	220	GLY	0	-0.002	0.007	32.450	-0.007	-0.007	0.000	0.000	0.000	0.000
221	C	221	GLY	0	-0.050	-0.034	29.042	-0.004	-0.004	0.000	0.000	0.000	0.000
222	C	222	SER	0	0.035	0.012	25.363	0.004	0.004	0.000	0.000	0.000	0.000
223	C	223	ALA	0	0.048	0.020	24.625	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.045	-0.020	21.912	0.003	0.003	0.000	0.000	0.000	0.000
225	C	225	LEU	0	0.084	0.034	20.322	0.010	0.010	0.000	0.000	0.000	0.000
226	C	226	SER	0	0.058	0.033	19.631	0.012	0.012	0.000	0.000	0.000	0.000
227	C	227	MET	0	-0.003	0.011	17.059	0.032	0.032	0.000	0.000	0.000	0.000
228	C	228	GLY	0	0.044	0.018	15.974	0.034	0.034	0.000	0.000	0.000	0.000
229	C	229	GLN	0	0.027	0.002	14.914	-0.010	-0.010	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.013	-0.001	15.569	0.075	0.075	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.008	-0.012	12.875	0.100	0.100	0.000	0.000	0.000	0.000
232	C	232	ALA	0	0.012	0.013	11.030	0.114	0.114	0.000	0.000	0.000	0.000
233	C	233	ARG	1	0.731	0.819	10.861	-0.436	-0.436	0.000	0.000	0.000	0.000
234	C	234	PHE	0	0.015	0.006	10.759	0.220	0.220	0.000	0.000	0.000	0.000
235	C	235	GLY	0	0.026	0.009	7.902	0.332	0.332	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.006	-0.003	6.504	0.809	0.809	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.028	-0.044	7.719	0.671	0.671	0.000	0.000	0.000	0.000
238	C	238	LEU	0	-0.007	-0.002	5.544	0.137	0.226	-0.001	-0.020	-0.068	0.000
239	C	239	VAL	0	0.005	-0.012	2.293	-1.068	-0.863	5.777	-1.789	-4.193	0.004
240	C	240	ARG	1	0.818	0.886	3.889	0.498	0.021	0.167	1.037	-0.727	-0.004
241	C	241	ALA	0	0.015	0.011	6.731	-0.247	-0.247	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.033	-0.029	2.168	-1.499	-1.595	3.896	-0.875	-2.926	-0.004
243	C	243	GLN	0	-0.031	-0.028	2.104	-9.651	-7.496	3.212	-1.683	-3.684	0.004
244	C	244	GLY	0	-0.031	-0.020	4.324	-0.937	-0.870	0.000	-0.014	-0.054	0.000
245	C	245	GLU	-1	-0.847	-0.873	7.585	1.271	1.271	0.000	0.000	0.000	0.000
246	C	246	GLN	0	-0.040	-0.038	10.137	-0.152	-0.152	0.000	0.000	0.000	0.000
247	C	247	GLY	0	0.013	0.003	13.035	-0.036	-0.036	0.000	0.000	0.000	0.000
248	C	248	VAL	0	-0.025	0.001	10.326	-0.092	-0.092	0.000	0.000	0.000	0.000
249	C	249	VAL	0	-0.015	-0.009	13.356	-0.026	-0.026	0.000	0.000	0.000	0.000
250	C	250	GLU	-1	-0.774	-0.844	12.468	0.878	0.878	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.059	-0.013	15.506	-0.036	-0.036	0.000	0.000	0.000	0.000
252	C	252	ALA	0	-0.019	-0.009	15.014	0.026	0.026	0.000	0.000	0.000	0.000
253	C	253	TYR	0	-0.043	-0.026	17.065	-0.024	-0.024	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.051	0.016	15.706	0.014	0.014	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.750	-0.845	18.640	0.101	0.101	0.000	0.000	0.000	0.000
256	C	256	GLY	0	0.022	0.013	20.206	0.035	0.035	0.000	0.000	0.000	0.000
257	C	257	ASP	-1	-0.819	-0.916	22.489	0.204	0.204	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.039	-0.020	24.980	-0.020	-0.020	0.000	0.000	0.000	0.000
259	C	259	GLN	0	-0.093	-0.032	27.569	-0.018	-0.018	0.000	0.000	0.000	0.000
260	C	260	TYR	0	-0.003	-0.005	27.917	-0.009	-0.009	0.000	0.000	0.000	0.000
261	C	261	ALA	0	0.028	-0.003	27.927	-0.016	-0.016	0.000	0.000	0.000	0.000
262	C	262	ARG	1	0.834	0.883	26.178	-0.068	-0.068	0.000	0.000	0.000	0.000
263	C	263	PHE	0	-0.021	-0.011	20.843	0.012	0.012	0.000	0.000	0.000	0.000
264	C	264	PHE	0	0.069	0.019	22.410	-0.022	-0.022	0.000	0.000	0.000	0.000
265	C	265	SER	0	-0.024	0.004	20.751	0.044	0.044	0.000	0.000	0.000	0.000
266	C	266	GLN	0	-0.014	-0.013	20.016	-0.045	-0.045	0.000	0.000	0.000	0.000
267	C	267	PRO	0	0.076	0.022	19.036	0.044	0.044	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.047	-0.023	15.055	-0.033	-0.033	0.000	0.000	0.000	0.000
269	C	269	LEU	0	0.006	0.008	13.759	0.069	0.069	0.000	0.000	0.000	0.000
270	C	270	LEU	0	-0.030	-0.016	9.503	-0.026	-0.026	0.000	0.000	0.000	0.000
271	C	271	GLY	0	0.026	0.002	8.884	-0.029	-0.029	0.000	0.000	0.000	0.000
272	C	272	LYS	1	0.948	0.981	5.676	-0.637	-0.637	0.000	0.000	0.000	0.000
273	C	273	ASN	0	-0.090	-0.045	6.257	-0.383	-0.383	0.000	0.000	0.000	0.000
274	C	274	GLY	0	0.024	0.014	8.085	-0.140	-0.140	0.000	0.000	0.000	0.000
275	C	275	VAL	0	-0.068	-0.033	9.023	0.140	0.140	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.825	-0.906	10.340	0.695	0.695	0.000	0.000	0.000	0.000
277	C	277	GLU	-1	-0.807	-0.898	13.325	0.387	0.387	0.000	0.000	0.000	0.000
278	C	278	ARG	1	0.787	0.878	16.646	-0.331	-0.331	0.000	0.000	0.000	0.000
279	C	279	LYS	1	0.827	0.913	18.337	-0.540	-0.540	0.000	0.000	0.000	0.000
280	C	280	SER	0	0.011	-0.001	21.215	-0.020	-0.020	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.017	0.007	24.661	0.024	0.024	0.000	0.000	0.000	0.000
282	C	282	GLY	0	0.018	0.032	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	283	THR	0	-0.009	-0.018	28.857	-0.010	-0.010	0.000	0.000	0.000	0.000
284	C	284	LEU	0	0.014	0.026	29.767	0.009	0.009	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.026	-0.046	33.559	-0.013	-0.013	0.000	0.000	0.000	0.000
286	C	286	ALA	0	0.031	-0.004	36.655	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	PHE	0	0.036	0.028	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.738	-0.813	32.486	0.183	0.183	0.000	0.000	0.000	0.000
289	C	289	GLN	0	-0.038	-0.025	33.839	0.012	0.012	0.000	0.000	0.000	0.000
290	C	290	ASN	0	-0.041	-0.026	35.687	-0.005	-0.005	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.010	0.004	34.285	-0.005	-0.005	0.000	0.000	0.000	0.000
292	C	292	LEU	0	-0.027	-0.020	29.989	0.000	0.000	0.000	0.000	0.000	0.000
293	C	293	GLU	-1	-0.854	-0.921	33.117	0.106	0.106	0.000	0.000	0.000	0.000
294	C	294	GLY	0	-0.018	-0.005	36.111	-0.005	-0.005	0.000	0.000	0.000	0.000
295	C	295	MET	0	-0.089	0.016	28.725	-0.008	-0.008	0.000	0.000	0.000	0.000
296	C	296	LEU	0	0.031	0.007	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	297	ASP	-1	-0.827	-0.925	32.659	0.071	0.071	0.000	0.000	0.000	0.000
298	C	298	THR	0	-0.037	-0.004	32.389	-0.010	-0.010	0.000	0.000	0.000	0.000
299	C	299	LEU	0	0.063	0.037	26.266	-0.006	-0.006	0.000	0.000	0.000	0.000
300	C	300	LYS	1	0.856	0.917	29.524	-0.093	-0.093	0.000	0.000	0.000	0.000
301	C	301	LYS	1	0.873	0.937	31.537	-0.069	-0.069	0.000	0.000	0.000	0.000
302	C	302	ASP	-1	-0.836	-0.907	28.328	0.079	0.079	0.000	0.000	0.000	0.000
303	C	303	ILE	0	-0.029	-0.002	25.978	-0.007	-0.007	0.000	0.000	0.000	0.000
304	C	304	ALA	0	-0.013	0.006	28.098	-0.009	-0.009	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.078	0.039	30.430	-0.010	-0.010	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.015	-0.020	26.730	-0.012	-0.012	0.000	0.000	0.000	0.000
307	C	307	GLU	-1	-0.758	-0.869	26.347	0.053	0.053	0.000	0.000	0.000	0.000
308	C	308	GLU	-1	-0.896	-0.947	28.328	0.004	0.004	0.000	0.000	0.000	0.000
309	C	309	PHE	0	-0.032	-0.008	26.805	-0.013	-0.013	0.000	0.000	0.000	0.000
310	C	310	VAL	0	-0.039	-0.018	24.909	-0.019	-0.019	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.053	-0.037	28.202	-0.020	-0.020	0.000	0.000	0.000	0.000
312	C	312	LYS	1	0.822	0.939	30.215	0.045	0.045	0.000	0.000	0.000	0.000

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