FMO DATABASE

FMODB ID: 6GYJZ

Calculation Name: 3EVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVT

Chain ID: A

ChEMBL ID:

UniProt ID: F9URQ7

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3962013.105394
FMO2-HF: Nuclear repulsion	3845195.728493
FMO2-HF: Total energy	-116817.376901
FMO2-MP2: Total energy	-117160.814597

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-27.319	-18.123	10.938	-8.423	-11.708	-0.017

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.050

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	4	VAL	0	0.015	0.010	3.874	-3.192	-0.962	-0.018	-1.283	-0.929	0.005
4	A	5	LEU	0	-0.012	-0.004	6.826	0.643	0.643	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.011	-0.006	9.737	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.006	-0.010	12.746	0.149	0.149	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.084	-0.036	15.433	0.100	0.100	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.029	0.010	16.814	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.022	0.014	15.938	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.844	0.901	18.963	0.291	0.291	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.040	0.020	19.033	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.733	-0.878	18.507	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.051	-0.006	17.765	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.019	0.017	12.577	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.021	0.009	13.757	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.012	0.002	15.085	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	0.011	10.932	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.016	-0.016	10.295	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.060	-0.038	11.382	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.053	-0.030	12.737	0.079	0.079	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.009	-0.008	7.698	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.019	0.013	7.795	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.914	-0.958	5.553	-1.447	-1.447	0.000	0.000	0.000	0.000
24	A	25	TRP	0	-0.025	-0.006	2.494	-7.349	-5.085	3.584	-1.968	-3.879	-0.021
25	A	26	THR	0	-0.056	-0.029	4.005	1.197	1.925	0.000	-0.340	-0.388	0.001
26	A	27	PHE	0	0.001	-0.016	5.857	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.816	0.898	8.255	-0.537	-0.537	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.850	-0.920	10.157	-0.288	-0.288	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.002	-0.011	13.412	0.106	0.106	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.044	-0.017	14.520	0.056	0.056	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.030	-0.015	13.719	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.059	-0.014	10.116	0.144	0.144	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.005	-0.036	10.883	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.010	-0.019	11.364	0.062	0.062	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.012	0.001	10.163	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.742	-0.848	6.867	1.883	1.883	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.036	-0.025	6.630	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.692	-0.793	7.248	0.170	0.170	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.006	0.007	2.188	-8.833	-7.760	3.675	-1.859	-2.889	0.022
40	A	41	ILE	0	-0.058	-0.028	2.582	-8.505	-6.219	1.137	-1.737	-1.686	-0.020
41	A	42	GLU	-1	-0.764	-0.872	1.961	-2.259	-1.751	2.561	-1.228	-1.840	-0.004
42	A	43	VAL	0	-0.005	0.010	4.634	0.903	1.010	-0.001	-0.008	-0.097	0.000
43	A	44	MET	0	-0.059	-0.016	7.278	0.196	0.196	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.044	0.027	10.511	0.081	0.081	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.019	-0.002	13.247	0.095	0.095	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.021	-0.018	15.610	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.112	0.050	15.290	0.023	0.023	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.009	-0.003	17.331	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.036	0.013	13.586	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.007	0.019	13.433	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.864	0.930	14.783	0.234	0.234	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.002	-0.005	15.336	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.001	0.002	9.794	0.072	0.072	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.010	0.002	12.875	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.046	-0.009	14.696	0.025	0.025	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.801	0.881	11.266	-0.467	-0.467	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.010	-0.005	13.760	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.033	-0.040	11.492	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.027	-0.016	9.105	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.010	-0.011	4.968	0.015	0.015	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.040	-0.003	6.525	-0.538	-0.538	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.815	0.888	5.733	1.444	1.444	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.014	0.012	8.997	0.220	0.220	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.018	-0.012	10.191	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.020	0.022	12.986	0.073	0.073	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.015	0.009	14.974	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.020	-0.007	17.747	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.035	-0.011	20.280	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.052	0.009	22.887	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.021	0.028	25.257	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.011	-0.021	21.631	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.882	-0.943	23.658	-0.197	-0.197	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.018	-0.005	22.729	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.012	0.008	18.786	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.012	0.012	18.114	0.024	0.024	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.035	0.003	19.967	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.920	0.958	20.779	0.131	0.131	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.009	0.002	18.444	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.008	0.003	14.863	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.078	0.041	16.604	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.068	-0.036	18.866	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.017	-0.002	13.575	0.028	0.028	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.004	0.006	13.854	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.075	-0.030	11.674	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.044	0.038	12.531	0.077	0.077	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.018	-0.010	13.870	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.044	0.030	16.400	0.039	0.039	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.016	0.026	18.010	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.047	-0.026	20.665	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.014	-0.021	22.778	0.030	0.030	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.071	0.032	25.685	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.005	0.011	24.307	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.004	-0.017	28.218	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.024	0.026	31.696	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.768	-0.845	28.304	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.055	0.032	31.024	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.051	0.038	32.852	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.025	-0.031	33.547	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.845	-0.920	30.099	-0.223	-0.223	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.033	-0.020	34.808	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.003	0.000	37.909	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.011	0.000	34.729	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.006	0.007	37.639	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.015	0.022	39.327	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.016	0.015	40.662	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.014	-0.010	37.419	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.060	-0.042	41.888	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.065	0.037	43.785	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.001	0.009	44.006	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.825	0.890	41.560	0.106	0.106	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.045	0.019	44.990	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.039	-0.019	41.458	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.007	0.000	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.059	0.023	48.599	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.001	-0.011	48.228	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.009	-0.004	47.383	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.035	0.016	50.084	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.008	-0.007	53.275	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.007	0.012	48.252	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.834	0.907	49.749	0.078	0.078	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.066	0.042	55.152	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.020	-0.011	58.284	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.836	0.928	54.924	0.064	0.064	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.006	0.004	56.586	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	TRP	0	-0.005	0.001	49.718	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.010	-0.011	54.446	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.006	0.009	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.016	0.000	54.668	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.016	0.002	49.635	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.012	0.010	52.100	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.021	-0.006	47.316	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.029	0.006	47.421	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.010	-0.011	42.612	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.047	0.025	38.709	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.004	0.010	39.577	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.004	0.005	41.384	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.070	-0.039	44.120	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.008	0.011	44.251	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.024	-0.020	40.583	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.017	0.016	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.016	-0.007	39.836	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.066	0.020	44.050	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.057	0.015	43.167	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.025	0.015	40.515	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.007	0.008	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.005	-0.016	31.713	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.042	0.019	34.481	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.058	0.036	36.333	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.024	-0.012	34.281	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.010	-0.010	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.027	-0.010	33.080	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.034	0.014	35.974	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.002	0.004	31.085	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.735	0.845	29.056	0.232	0.232	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.030	0.008	33.122	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.011	0.012	35.048	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.037	-0.009	31.488	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.077	-0.035	33.482	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.003	-0.006	35.970	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.070	-0.013	38.563	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.039	-0.022	40.059	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.025	-0.032	38.876	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.066	0.040	42.014	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.010	-0.013	43.294	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.029	-0.009	44.195	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.025	-0.029	43.559	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.019	-0.020	46.672	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.043	-0.039	47.303	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.009	0.028	47.471	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.016	0.039	42.320	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.018	0.011	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.021	-0.014	38.457	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.879	-0.940	32.758	-0.165	-0.165	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.029	-0.034	30.079	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.016	0.008	35.332	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.001	0.025	38.815	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.865	-0.920	41.193	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.072	-0.062	42.307	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.022	0.022	45.239	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.026	0.011	48.321	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.039	-0.002	48.065	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.040	-0.018	52.311	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.036	-0.009	52.855	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.024	0.001	50.986	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.009	0.021	53.397	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.862	-0.935	54.242	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.025	0.026	49.886	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.006	-0.010	51.640	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.013	0.000	53.586	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.040	-0.040	51.663	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.003	0.002	49.099	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ASN	0	0.040	0.021	47.885	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.008	-0.008	45.378	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.035	0.017	47.083	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.013	0.000	42.254	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.004	-0.006	45.548	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.005	-0.013	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.032	-0.003	43.130	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.026	-0.011	44.327	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.020	0.010	46.405	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.006	0.000	49.730	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.031	-0.007	52.405	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.009	0.006	53.893	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.039	-0.033	50.612	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	HIS	0	-0.003	0.000	53.640	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.094	-0.064	55.418	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.014	0.020	51.701	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.042	-0.024	49.543	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.040	-0.011	54.961	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.009	-0.014	58.697	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.882	-0.929	61.197	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.012	0.020	53.293	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.022	-0.012	54.424	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.034	-0.002	58.224	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.025	-0.014	57.803	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.075	-0.032	54.597	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.844	0.904	56.137	0.062	0.062	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.080	-0.029	52.641	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.055	-0.022	54.279	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.028	0.033	51.224	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.034	0.007	46.519	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.005	0.003	49.183	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.015	-0.021	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.000	0.001	46.660	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.022	0.003	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.023	0.043	42.817	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.814	0.883	43.795	0.102	0.102	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.069	0.047	47.864	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.029	0.004	50.668	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.021	0.012	50.477	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.063	-0.035	51.148	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.759	-0.848	54.017	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.010	-0.025	56.833	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.012	-0.002	57.883	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.002	0.002	59.868	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.016	0.017	53.822	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.022	-0.002	57.916	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.023	-0.014	60.005	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.014	-0.012	58.442	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.020	0.003	54.874	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.832	-0.893	59.035	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	243	HIS	0	-0.088	-0.046	62.675	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.050	-0.020	59.905	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.019	0.008	59.555	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.034	-0.009	53.701	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.022	-0.025	53.238	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.049	-0.015	49.980	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.019	0.013	50.776	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.023	-0.003	46.115	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.010	-0.013	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.733	-0.799	42.258	-0.118	-0.118	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.030	-0.010	45.121	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.037	-0.048	47.811	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.845	-0.897	51.654	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.014	-0.009	55.062	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.797	-0.882	48.175	-0.091	-0.091	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.003	-0.026	50.249	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.013	0.026	51.980	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.017	0.013	54.059	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.016	-0.005	55.277	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.928	-0.962	57.367	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.008	0.015	57.606	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.033	-0.005	58.967	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.015	-0.003	54.761	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.048	-0.027	50.188	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.119	-0.040	55.775	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.725	0.810	56.200	0.064	0.064	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.884	-0.941	54.865	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.770	-0.867	53.802	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.008	-0.013	52.258	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.013	-0.008	46.479	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.005	0.007	48.098	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.054	-0.058	43.634	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.024	-0.014	44.237	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	HIS	0	-0.013	0.001	42.308	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.008	-0.014	39.553	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.046	-0.040	38.167	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.017	0.000	36.281	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	280	GLN	0	-0.094	-0.044	35.494	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.009	-0.002	29.337	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.002	0.003	28.533	0.008	0.008	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.035	0.013	26.731	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.117	0.047	24.067	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.892	0.941	22.073	0.238	0.238	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.040	-0.014	22.285	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.002	0.004	24.248	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.028	0.005	19.204	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.014	0.007	15.395	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.027	0.004	17.636	-0.064	-0.064	0.000	0.000	0.000	0.000
290	A	291	ILE	0	0.001	0.016	18.509	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.014	0.008	9.959	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.000	0.001	14.008	-0.106	-0.106	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.007	0.009	14.533	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.002	-0.019	14.330	0.017	0.017	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.002	0.000	6.284	0.020	0.020	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.011	0.010	10.596	-0.126	-0.126	0.000	0.000	0.000	0.000
297	A	298	GLN	0	-0.053	-0.025	12.823	0.022	0.022	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.015	0.002	5.648	0.059	0.059	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.008	-0.013	7.009	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.767	0.880	9.242	0.640	0.640	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.793	-0.866	12.689	-0.439	-0.439	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.003	0.023	10.648	0.068	0.068	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.088	-0.054	11.646	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.018	-0.015	12.646	-0.094	-0.094	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.016	-0.019	15.902	0.062	0.062	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.768	0.850	18.711	0.375	0.375	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.041	-0.012	19.379	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.074	0.029	17.224	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.084	-0.040	19.619	0.041	0.041	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.953	-0.966	20.562	-0.265	-0.265	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)