FMO DATABASE

FMODB ID: 4JZQN

Calculation Name: 3KDA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KDA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4652551.770262
FMO2-HF: Nuclear repulsion	4534517.672256
FMO2-HF: Total energy	-118034.098006
FMO2-MP2: Total energy	-118379.132226

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
3.319	5.177	-0.014	-0.967	-0.877	0.004

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.007

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	27	GLU	-1	-0.800	-0.852	3.876	-0.949	0.893	-0.013	-0.953	-0.877	0.004
4	A	28	PHE	0	-0.010	0.003	6.136	0.528	0.528	0.000	0.000	0.000	0.000
5	A	29	PRO	0	-0.021	-0.001	8.108	-0.293	-0.293	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.044	0.017	7.837	0.038	0.038	0.000	0.000	0.000	0.000
7	A	31	PRO	0	-0.008	0.001	10.555	0.148	0.148	0.000	0.000	0.000	0.000
8	A	32	ASN	0	0.019	-0.003	13.947	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	33	GLY	0	-0.006	-0.001	15.597	0.010	0.010	0.000	0.000	0.000	0.000
10	A	34	PHE	0	-0.060	-0.028	13.317	0.032	0.032	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.792	-0.870	11.053	-0.654	-0.654	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.034	-0.041	6.156	0.269	0.269	0.000	0.000	0.000	0.000
13	A	37	ALA	0	-0.006	-0.006	8.017	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.005	-0.001	4.514	0.324	0.340	-0.001	-0.014	0.000	0.000
15	A	39	ARG	1	0.854	0.922	10.409	0.541	0.541	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.791	-0.873	14.026	-0.474	-0.474	0.000	0.000	0.000	0.000
17	A	41	VAL	0	-0.044	-0.022	16.143	0.041	0.041	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.797	-0.882	19.239	-0.239	-0.239	0.000	0.000	0.000	0.000
19	A	43	GLY	0	0.025	0.021	19.326	0.014	0.014	0.000	0.000	0.000	0.000
20	A	44	VAL	0	-0.051	-0.010	15.995	0.009	0.009	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.861	0.923	9.798	0.518	0.518	0.000	0.000	0.000	0.000
22	A	46	LEU	0	0.009	0.014	12.244	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	47	HIS	1	0.826	0.902	7.417	2.248	2.248	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.065	-0.055	10.690	0.210	0.210	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.021	0.024	9.943	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.820	0.899	12.347	0.665	0.665	0.000	0.000	0.000	0.000
27	A	51	GLY	0	0.031	0.018	14.810	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.017	0.013	17.472	0.015	0.015	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.050	-0.018	21.187	0.001	0.001	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.018	0.008	24.208	0.010	0.010	0.000	0.000	0.000	0.000
31	A	55	PRO	0	-0.027	-0.003	25.888	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	56	LEU	0	0.018	0.028	20.808	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	57	VAL	0	0.005	0.008	22.912	0.020	0.020	0.000	0.000	0.000	0.000
34	A	58	MET	0	-0.038	-0.005	20.206	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.026	-0.017	19.675	0.036	0.036	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.026	-0.002	19.369	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	61	HIS	0	-0.005	0.011	16.292	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	62	GLY	0	0.024	0.014	19.975	0.020	0.020	0.000	0.000	0.000	0.000
39	A	63	PHE	0	0.000	-0.014	19.431	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	64	GLY	0	-0.007	-0.001	18.612	0.013	0.013	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.048	-0.041	16.449	0.010	0.010	0.000	0.000	0.000	0.000
42	A	66	THR	0	0.003	-0.001	11.842	0.005	0.005	0.000	0.000	0.000	0.000
43	A	67	TRP	0	0.012	-0.021	9.433	0.185	0.185	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.022	-0.017	12.569	0.079	0.079	0.000	0.000	0.000	0.000
45	A	69	GLU	-1	-0.730	-0.843	14.536	-0.305	-0.305	0.000	0.000	0.000	0.000
46	A	70	TRP	0	0.016	-0.004	17.755	0.073	0.073	0.000	0.000	0.000	0.000
47	A	71	HIS	0	-0.024	-0.016	15.302	0.055	0.055	0.000	0.000	0.000	0.000
48	A	72	GLN	0	0.015	0.001	17.135	0.018	0.018	0.000	0.000	0.000	0.000
49	A	73	LEU	0	-0.020	0.016	20.592	0.033	0.033	0.000	0.000	0.000	0.000
50	A	74	MET	0	-0.027	-0.006	14.476	0.022	0.022	0.000	0.000	0.000	0.000
51	A	75	PRO	0	0.038	0.008	18.725	0.021	0.021	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.869	-0.927	21.062	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.032	0.016	23.092	0.019	0.019	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.041	0.024	20.610	0.014	0.014	0.000	0.000	0.000	0.000
55	A	79	LYS	1	0.909	0.958	22.622	0.196	0.196	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.829	0.925	25.984	0.172	0.172	0.000	0.000	0.000	0.000
57	A	81	PHE	0	0.038	0.011	24.810	0.016	0.016	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.021	-0.015	20.513	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	83	VAL	0	0.002	0.001	18.777	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.021	-0.015	16.037	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.032	0.017	15.457	0.058	0.058	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.016	-0.015	14.414	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.732	-0.857	11.029	-1.245	-1.245	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.012	-0.001	14.418	0.034	0.034	0.000	0.000	0.000	0.000
65	A	89	PRO	0	0.019	0.003	15.647	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.015	0.025	14.872	0.065	0.065	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.008	0.017	14.128	0.016	0.016	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.074	0.028	11.098	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	93	GLN	0	-0.058	-0.054	5.528	0.511	0.511	0.000	0.000	0.000	0.000
70	A	94	SER	0	0.011	-0.007	8.778	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.819	-0.910	12.003	-0.375	-0.375	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.021	-0.011	13.614	0.017	0.017	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.028	0.013	16.950	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	98	LYS	1	0.836	0.893	16.524	0.353	0.353	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.020	0.017	22.070	0.017	0.017	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.021	0.004	24.116	0.021	0.021	0.000	0.000	0.000	0.000
77	A	101	TYR	0	0.046	0.006	19.477	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.006	0.003	24.585	0.000	0.000	0.000	0.000	0.000	0.000
79	A	103	GLY	0	0.078	0.023	27.087	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.846	-0.924	27.633	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	105	GLN	0	-0.020	0.015	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.001	0.002	21.682	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.033	0.015	23.156	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	108	VAL	0	-0.006	-0.003	25.135	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.009	-0.022	19.809	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	110	LEU	0	0.032	0.006	19.106	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	111	HIS	0	-0.048	-0.030	21.648	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	112	LYS	1	0.828	0.891	22.779	0.222	0.222	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.009	-0.005	16.215	0.003	0.003	0.000	0.000	0.000	0.000
90	A	114	ALA	0	0.024	0.010	20.241	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.757	0.832	22.486	0.200	0.200	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.028	-0.002	20.575	0.007	0.007	0.000	0.000	0.000	0.000
93	A	117	PHE	0	-0.032	-0.017	15.974	0.000	0.000	0.000	0.000	0.000	0.000
94	A	118	SER	0	-0.045	-0.023	22.003	0.015	0.015	0.000	0.000	0.000	0.000
95	A	119	PRO	0	0.044	0.041	25.202	0.006	0.006	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.884	-0.939	27.859	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.825	0.902	29.682	0.148	0.148	0.000	0.000	0.000	0.000
98	A	122	PRO	0	0.045	0.035	29.566	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	123	PHE	0	-0.058	-0.023	25.573	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.807	-0.909	27.232	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	125	LEU	0	-0.051	-0.033	24.552	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	126	VAL	0	-0.009	-0.002	24.498	0.022	0.022	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.006	0.003	24.161	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	128	HIS	1	0.817	0.886	22.297	0.319	0.319	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.718	-0.830	23.994	-0.272	-0.272	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.015	-0.024	20.942	0.006	0.006	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.034	0.021	23.184	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.049	-0.008	23.845	0.005	0.005	0.000	0.000	0.000	0.000
109	A	133	TRP	0	-0.034	-0.028	26.776	0.006	0.006	0.000	0.000	0.000	0.000
110	A	134	ASN	0	-0.007	-0.008	22.227	0.030	0.030	0.000	0.000	0.000	0.000
111	A	135	THR	0	-0.018	-0.016	24.426	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	136	TYR	0	0.053	0.037	26.891	0.010	0.010	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.035	0.010	29.256	0.008	0.008	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.085	-0.024	25.338	0.013	0.013	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.028	0.007	29.074	0.007	0.007	0.000	0.000	0.000	0.000
116	A	140	VAL	0	-0.010	-0.010	31.439	0.009	0.009	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.810	0.891	31.355	0.170	0.170	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.055	-0.019	30.556	0.014	0.014	0.000	0.000	0.000	0.000
119	A	143	GLN	0	0.057	0.018	33.187	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.001	0.002	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.776	-0.860	29.990	-0.177	-0.177	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.045	-0.019	28.989	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	147	ALA	0	-0.014	0.001	31.292	0.012	0.012	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.825	0.915	31.530	0.160	0.160	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.020	0.013	29.563	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	150	VAL	0	-0.028	-0.020	28.954	0.012	0.012	0.000	0.000	0.000	0.000
127	A	151	TYR	0	0.013	-0.005	28.009	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.015	-0.013	26.833	0.014	0.014	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.693	-0.823	28.322	-0.174	-0.174	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.032	0.013	28.525	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	155	PRO	0	-0.047	0.010	30.635	0.003	0.003	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.041	0.018	31.867	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.005	-0.002	30.976	0.010	0.010	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.690	-0.801	33.930	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.051	0.010	37.765	0.000	0.000	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.852	0.916	38.942	0.111	0.111	0.000	0.000	0.000	0.000
137	A	161	ILE	0	0.023	0.001	34.500	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	-0.037	-0.027	37.115	0.001	0.001	0.000	0.000	0.000	0.000
139	A	163	ARG	1	0.913	0.967	40.118	0.095	0.095	0.000	0.000	0.000	0.000
140	A	164	PHE	0	-0.031	0.002	36.915	0.002	0.002	0.000	0.000	0.000	0.000
141	A	165	PRO	0	0.001	0.019	39.739	0.001	0.001	0.000	0.000	0.000	0.000
142	A	166	ALA	0	0.044	0.013	38.042	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	PHE	0	-0.016	-0.006	37.981	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	168	THR	0	0.008	-0.009	39.178	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.001	-0.009	41.827	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	GLN	0	-0.032	-0.016	40.320	0.000	0.000	0.000	0.000	0.000	0.000
147	A	171	GLY	0	0.035	0.034	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.788	-0.879	31.629	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	173	SER	0	-0.023	-0.020	36.114	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.033	0.006	33.130	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	175	VAL	0	0.001	-0.004	31.659	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	176	TRP	0	-0.018	-0.001	29.968	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.026	0.013	27.432	0.014	0.014	0.000	0.000	0.000	0.000
154	A	178	PHE	0	-0.002	-0.013	29.650	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	179	SER	0	-0.008	-0.006	31.263	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	PHE	0	-0.027	-0.003	27.548	0.001	0.001	0.000	0.000	0.000	0.000
157	A	181	PHE	0	-0.011	-0.020	25.245	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	ALA	0	0.002	-0.006	27.742	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	183	ALA	0	-0.009	0.017	30.219	0.005	0.005	0.000	0.000	0.000	0.000
160	A	184	ASP	-1	-0.848	-0.923	29.833	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.913	-0.969	30.986	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.796	0.901	23.635	0.143	0.143	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.041	0.040	27.002	0.000	0.000	0.000	0.000	0.000	0.000
164	A	188	ALA	0	0.013	0.005	25.726	0.004	0.004	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.704	-0.838	22.104	-0.153	-0.153	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.032	-0.020	23.730	0.008	0.008	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.037	-0.017	26.206	0.009	0.009	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.026	0.002	21.308	0.006	0.006	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.016	0.010	20.696	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLY	0	-0.028	-0.016	19.999	0.018	0.018	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.784	0.883	21.130	0.080	0.080	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.794	-0.883	17.602	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	197	ARG	1	0.777	0.861	17.786	0.098	0.098	0.000	0.000	0.000	0.000
174	A	198	PHE	0	0.030	0.022	19.270	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.027	0.008	22.609	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.015	0.002	17.580	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.825	-0.900	21.525	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	202	HIS	0	-0.044	-0.025	22.996	0.004	0.004	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.019	-0.011	24.114	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.013	-0.007	20.175	0.000	0.000	0.000	0.000	0.000	0.000
181	A	205	LYS	1	0.806	0.872	24.202	0.118	0.118	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.021	0.000	27.261	0.002	0.002	0.000	0.000	0.000	0.000
183	A	207	HIS	1	0.775	0.888	27.561	0.147	0.147	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.008	0.000	27.065	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.053	-0.026	29.203	0.014	0.014	0.000	0.000	0.000	0.000
186	A	210	ASN	0	-0.036	-0.036	29.260	0.014	0.014	0.000	0.000	0.000	0.000
187	A	211	THR	0	-0.011	-0.027	27.846	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.932	-0.959	26.440	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	213	VAL	0	-0.012	0.003	23.832	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.069	-0.021	20.655	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	215	SER	0	0.016	0.001	20.819	0.013	0.013	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.753	-0.867	20.135	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	217	ARG	1	1.006	1.007	14.818	0.226	0.226	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.047	-0.017	15.390	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	219	LEU	0	0.046	0.019	16.063	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.837	-0.907	14.487	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.078	-0.035	10.328	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	222	TYR	0	-0.023	-0.044	11.649	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.000	0.006	13.931	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.860	0.909	6.370	0.470	0.470	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.069	-0.037	9.774	0.004	0.004	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.026	-0.040	10.792	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	227	ALA	0	0.043	0.019	13.726	0.028	0.028	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.777	0.885	8.042	0.954	0.954	0.000	0.000	0.000	0.000
205	A	229	PRO	0	0.031	0.003	12.683	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	230	HIS	0	-0.030	-0.016	10.973	0.009	0.009	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.026	-0.018	12.891	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	232	LEU	0	0.000	0.022	15.174	0.014	0.014	0.000	0.000	0.000	0.000
209	A	233	ASN	0	-0.087	-0.065	17.971	0.010	0.010	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.006	0.005	17.312	0.011	0.011	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.052	-0.047	18.100	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	236	PHE	0	-0.010	-0.011	20.369	0.010	0.010	0.000	0.000	0.000	0.000
213	A	237	GLU	-1	-0.743	-0.847	22.595	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	238	TYR	0	-0.038	-0.045	18.937	0.017	0.017	0.000	0.000	0.000	0.000
215	A	239	TYR	0	-0.029	-0.011	24.222	0.019	0.019	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.734	0.845	24.768	0.158	0.158	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.016	0.007	27.274	0.012	0.012	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.023	0.026	29.191	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	ASN	0	0.051	0.009	30.824	0.006	0.006	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.846	-0.893	31.274	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.019	-0.002	29.889	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	246	VAL	0	-0.061	-0.016	32.253	0.002	0.002	0.000	0.000	0.000	0.000
223	A	247	ARG	1	0.840	0.901	35.144	0.116	0.116	0.000	0.000	0.000	0.000
224	A	248	GLN	0	0.043	0.013	30.963	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	249	ASN	0	0.009	-0.023	32.858	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.042	-0.009	36.551	0.004	0.004	0.000	0.000	0.000	0.000
227	A	251	GLU	-1	-0.815	-0.881	39.141	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	252	LEU	0	-0.006	-0.013	34.185	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	ALA	0	-0.025	-0.011	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.732	0.859	40.015	0.094	0.094	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.039	-0.012	39.869	0.005	0.005	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.927	0.973	40.423	0.093	0.093	0.000	0.000	0.000	0.000
233	A	257	LEU	0	-0.048	-0.022	34.720	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	GLN	0	-0.009	-0.022	38.478	0.008	0.008	0.000	0.000	0.000	0.000
235	A	259	MET	0	-0.037	0.019	34.082	0.004	0.004	0.000	0.000	0.000	0.000
236	A	260	PRO	0	-0.003	-0.009	36.320	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	261	THR	0	-0.050	-0.039	34.748	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	262	MET	0	-0.031	-0.001	32.351	0.011	0.011	0.000	0.000	0.000	0.000
239	A	263	THR	0	-0.029	-0.017	33.397	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.026	-0.023	29.860	0.009	0.009	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.017	0.001	32.293	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.032	0.020	32.887	0.003	0.003	0.000	0.000	0.000	0.000
243	A	267	GLY	0	-0.022	-0.037	33.530	0.005	0.005	0.000	0.000	0.000	0.000
244	A	268	GLY	0	-0.009	0.000	35.202	0.008	0.008	0.000	0.000	0.000	0.000
245	A	269	ALA	0	0.000	-0.004	34.038	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.058	0.019	31.610	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.020	0.004	31.556	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	272	MET	0	-0.062	-0.039	32.341	0.008	0.008	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.014	0.016	34.933	0.007	0.007	0.000	0.000	0.000	0.000
250	A	274	THR	0	0.011	-0.026	37.393	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	275	PHE	0	0.000	0.007	36.161	0.001	0.001	0.000	0.000	0.000	0.000
252	A	276	GLN	0	0.014	0.006	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	277	LEU	0	0.022	0.021	36.554	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	278	GLU	-1	-0.806	-0.901	39.208	-0.094	-0.094	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.082	-0.034	35.910	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	280	MET	0	0.033	0.022	34.530	0.001	0.001	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.837	0.899	38.671	0.096	0.096	0.000	0.000	0.000	0.000
258	A	282	ALA	0	-0.078	-0.039	41.739	0.005	0.005	0.000	0.000	0.000	0.000
259	A	283	TYR	0	-0.037	-0.046	37.301	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	ALA	0	-0.011	0.005	38.290	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.966	-0.973	40.294	-0.087	-0.087	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.819	-0.907	40.309	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.017	-0.008	37.833	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.752	-0.832	37.691	-0.117	-0.117	0.000	0.000	0.000	0.000
265	A	289	GLY	0	0.023	-0.004	37.503	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	290	HIS	1	0.767	0.870	35.469	0.131	0.131	0.000	0.000	0.000	0.000
267	A	291	VAL	0	0.021	0.016	36.233	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	292	LEU	0	0.006	0.004	31.583	0.006	0.006	0.000	0.000	0.000	0.000
269	A	293	PRO	0	0.013	-0.001	35.255	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.037	0.013	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	295	CYS	0	-0.090	-0.022	27.121	0.017	0.017	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.042	0.020	30.539	0.008	0.008	0.000	0.000	0.000	0.000
273	A	297	HIS	1	0.762	0.851	25.890	0.192	0.192	0.000	0.000	0.000	0.000
274	A	298	TRP	0	-0.043	-0.016	22.301	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	299	LEU	0	0.016	0.005	25.539	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	300	PRO	0	0.042	0.002	22.324	0.014	0.014	0.000	0.000	0.000	0.000
277	A	301	GLU	-1	-0.790	-0.871	19.550	-0.334	-0.334	0.000	0.000	0.000	0.000
278	A	302	GLU	-1	-0.750	-0.868	23.669	-0.142	-0.142	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.080	0.055	24.975	0.003	0.003	0.000	0.000	0.000	0.000
280	A	305	ALA	0	0.004	0.012	26.647	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	306	PRO	0	0.006	-0.004	29.370	0.000	0.000	0.000	0.000	0.000	0.000
282	A	307	MET	0	0.018	0.032	24.772	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	308	ASN	0	-0.017	-0.041	24.221	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.802	0.907	27.951	0.154	0.154	0.000	0.000	0.000	0.000
285	A	310	LEU	0	0.022	0.006	31.494	0.004	0.004	0.000	0.000	0.000	0.000
286	A	311	VAL	0	0.024	0.014	26.682	0.003	0.003	0.000	0.000	0.000	0.000
287	A	312	ILE	0	-0.016	-0.007	26.873	0.002	0.002	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.833	-0.911	29.786	-0.136	-0.136	0.000	0.000	0.000	0.000
289	A	314	PHE	0	0.005	0.008	32.521	0.009	0.009	0.000	0.000	0.000	0.000
290	A	315	LEU	0	0.034	0.030	27.567	0.007	0.007	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.064	-0.063	31.387	0.004	0.004	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.823	0.895	33.034	0.133	0.133	0.000	0.000	0.000	0.000
293	A	318	GLY	0	0.044	0.042	34.179	0.007	0.007	0.000	0.000	0.000	0.000
294	A	319	ARG	1	0.919	0.948	33.611	0.119	0.119	0.000	0.000	0.000	0.000
295	A	320	HIS	1	0.831	0.911	30.186	0.134	0.134	0.000	0.000	0.000	0.000
296	A	321	HIS	0	-0.005	0.002	28.019	0.017	0.017	0.000	0.000	0.000	0.000
297	A	322	HIS	0	0.031	0.028	30.229	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)