FMO DATABASE

FMODB ID: QVMYY

Calculation Name: 3R89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R89

Chain ID: A

ChEMBL ID:

UniProt ID: C7RH50

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4295405.03173
FMO2-HF: Nuclear repulsion	4180101.337978
FMO2-HF: Total energy	-115303.693752
FMO2-MP2: Total energy	-115639.085838

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.
-0.638	0.381	-0.001	-0.469	-0.549	0.001

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 : -0.035 / q_NPA : -0.031

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	0	ALA	0	0.042	0.037	3.742	0.315	1.334	-0.001	-0.469	-0.549	0.001
4	A	1	MET	0	-0.017	-0.003	6.451	0.400	0.400	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.916	0.968	8.038	0.812	0.812	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.054	0.026	11.139	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	4	ILE	0	0.000	0.006	13.565	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.775	-0.864	9.048	-0.925	-0.925	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.907	0.955	9.797	0.797	0.797	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.000	0.015	11.095	0.053	0.053	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.017	0.011	10.787	0.058	0.058	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.831	-0.926	5.886	-2.534	-2.534	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.855	0.928	10.121	0.730	0.730	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.007	0.007	12.819	0.076	0.076	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.043	-0.014	11.229	0.081	0.081	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.778	0.882	6.413	1.092	1.092	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.035	-0.020	12.866	0.028	0.028	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.023	0.027	16.184	0.030	0.030	0.000	0.000	0.000	0.000
19	A	16	PHE	0	0.016	-0.010	18.131	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.001	0.007	20.262	0.002	0.002	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.011	0.006	21.266	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.019	0.010	23.400	0.021	0.021	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.034	0.012	25.606	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.018	0.008	26.277	0.012	0.012	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.805	-0.866	29.718	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	23	SER	0	-0.032	-0.049	32.314	0.007	0.007	0.000	0.000	0.000	0.000
27	A	24	SER	0	0.029	0.005	34.732	0.001	0.001	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.071	0.024	38.464	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.901	-0.943	40.642	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.094	-0.052	35.818	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.024	0.004	37.074	0.000	0.000	0.000	0.000	0.000	0.000
32	A	29	PRO	0	0.020	0.012	38.154	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.921	-0.970	41.116	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.011	-0.031	41.117	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	32	MET	0	0.019	0.033	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.883	0.945	39.619	0.047	0.047	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.004	0.011	41.604	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.054	-0.028	43.473	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.835	0.932	37.655	0.052	0.052	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.035	-0.027	41.032	0.001	0.001	0.000	0.000	0.000	0.000
41	A	38	VAL	0	0.023	-0.007	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.045	-0.052	37.049	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.830	-0.908	36.103	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.033	-0.006	36.223	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.013	-0.016	34.929	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	PHE	0	0.013	0.017	28.428	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.022	-0.031	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	45	TYR	0	-0.018	-0.016	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	ASN	0	0.010	-0.003	28.895	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.887	0.943	27.414	0.088	0.088	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.846	-0.913	27.601	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.021	-0.019	27.223	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	ILE	0	0.013	0.026	22.611	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	51	ASP	-1	-0.790	-0.855	23.351	-0.129	-0.129	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.031	-0.002	23.950	0.001	0.001	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.021	-0.033	23.408	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.032	0.028	17.374	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.815	-0.860	17.185	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.047	-0.020	18.194	0.013	0.013	0.000	0.000	0.000	0.000
60	A	57	CYS	0	-0.068	-0.027	19.392	0.011	0.011	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.042	0.036	16.689	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.043	-0.031	16.883	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.021	0.001	19.642	0.030	0.030	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.831	0.922	23.101	0.117	0.117	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.003	0.006	25.873	0.013	0.013	0.000	0.000	0.000	0.000
66	A	63	GLN	0	-0.102	-0.048	28.951	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	ILE	0	0.037	0.024	32.010	0.006	0.006	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.032	0.017	33.580	0.006	0.006	0.000	0.000	0.000	0.000
69	A	66	TYR	0	-0.014	-0.012	35.275	0.007	0.007	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.034	-0.009	31.280	0.005	0.005	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.801	-0.911	36.460	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.113	-0.050	38.908	0.006	0.006	0.000	0.000	0.000	0.000
73	A	70	TYR	0	0.028	0.018	38.700	0.004	0.004	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.002	0.005	41.625	0.002	0.002	0.000	0.000	0.000	0.000
75	A	72	ILE	0	0.010	-0.014	40.006	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.733	-0.824	39.053	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	74	GLY	0	0.031	0.011	37.551	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.018	-0.015	34.016	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	76	ILE	0	-0.010	0.002	34.318	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.040	0.022	33.475	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	78	TYR	0	-0.031	-0.003	28.942	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.854	0.917	29.608	0.083	0.083	0.000	0.000	0.000	0.000
83	A	80	ASP	-1	-0.831	-0.889	28.713	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	81	THR	0	-0.038	-0.035	26.810	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.015	-0.007	24.840	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.036	-0.015	23.771	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.028	-0.037	23.599	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.035	-0.030	21.308	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.903	0.940	19.234	0.245	0.245	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.910	-0.946	18.554	-0.160	-0.160	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.758	0.882	18.802	0.154	0.154	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.911	-0.949	12.386	-0.663	-0.663	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.059	-0.019	14.775	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	91	LEU	0	-0.002	0.009	14.131	0.001	0.001	0.000	0.000	0.000	0.000
95	A	92	SER	0	0.003	-0.023	18.054	0.043	0.043	0.000	0.000	0.000	0.000
96	A	93	ILE	0	-0.021	-0.029	21.685	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.084	0.041	23.994	0.016	0.016	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.825	-0.899	27.386	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.021	-0.003	29.752	0.011	0.011	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.823	0.897	31.541	0.122	0.122	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.851	0.934	32.382	0.113	0.113	0.000	0.000	0.000	0.000
102	A	99	SER	0	0.026	-0.009	33.791	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.895	-0.939	36.019	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.067	0.028	34.953	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.004	-0.003	35.165	0.002	0.002	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.012	-0.003	34.629	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	SER	0	0.029	0.017	35.584	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.014	0.015	32.289	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.845	0.920	28.156	0.130	0.130	0.000	0.000	0.000	0.000
110	A	107	MET	0	-0.054	-0.024	31.229	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.017	-0.001	31.789	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.016	0.003	27.340	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.858	0.918	27.474	0.108	0.108	0.000	0.000	0.000	0.000
114	A	111	ALA	0	-0.046	-0.021	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	112	HIS	0	-0.003	-0.021	27.944	0.006	0.006	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.014	0.016	23.372	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.780	-0.861	23.703	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	115	GLY	0	-0.001	0.005	26.049	0.007	0.007	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.897	-0.960	27.637	-0.110	-0.110	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.044	-0.041	29.337	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.855	-0.888	21.255	-0.241	-0.241	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.027	-0.023	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.803	-0.877	18.428	-0.339	-0.339	0.000	0.000	0.000	0.000
124	A	121	PHE	0	0.016	0.015	17.041	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	122	ILE	0	0.016	0.027	22.418	0.018	0.018	0.000	0.000	0.000	0.000
126	A	123	THR	0	-0.006	-0.019	26.129	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.016	-0.002	27.920	0.007	0.007	0.000	0.000	0.000	0.000
128	A	125	ASN	0	0.006	-0.018	30.747	0.001	0.001	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.030	0.018	32.589	0.001	0.001	0.000	0.000	0.000	0.000
130	A	127	TYR	0	-0.049	-0.012	34.387	0.004	0.004	0.000	0.000	0.000	0.000
131	A	128	MET	0	-0.016	-0.011	37.644	0.003	0.003	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.065	0.053	36.651	0.004	0.004	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.013	0.007	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.818	-0.896	32.252	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	132	SER	0	-0.054	-0.053	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	ILE	0	-0.034	-0.044	27.695	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.859	-0.953	28.254	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	135	PRO	0	-0.054	-0.021	28.172	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	136	TYR	0	0.030	0.002	25.739	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.763	-0.842	23.759	-0.192	-0.192	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.880	-0.920	22.739	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	139	TYR	0	-0.052	-0.061	21.693	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	140	ILE	0	-0.007	0.001	19.626	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.982	-0.989	18.171	-0.271	-0.271	0.000	0.000	0.000	0.000
145	A	142	LYS	1	0.871	0.945	17.381	0.181	0.181	0.000	0.000	0.000	0.000
146	A	143	GLY	0	-0.036	-0.003	14.071	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.881	-0.965	13.910	-0.584	-0.584	0.000	0.000	0.000	0.000
148	A	145	LYS	1	0.723	0.858	15.970	0.292	0.292	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.023	0.001	19.058	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.037	-0.016	20.371	0.023	0.023	0.000	0.000	0.000	0.000
151	A	148	PHE	0	-0.030	-0.005	20.991	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	149	VAL	0	0.017	0.000	25.886	0.011	0.011	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.045	-0.031	29.020	0.002	0.002	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.013	0.025	30.439	0.002	0.002	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.811	0.906	32.824	0.077	0.077	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.046	-0.058	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.010	-0.014	35.720	0.003	0.003	0.000	0.000	0.000	0.000
158	A	155	ASN	0	-0.031	-0.008	37.584	0.008	0.008	0.000	0.000	0.000	0.000
159	A	156	PRO	0	0.022	-0.007	40.237	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.085	0.046	43.216	0.002	0.002	0.000	0.000	0.000	0.000
161	A	158	ALA	0	-0.016	0.009	39.741	0.000	0.000	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.885	0.921	41.587	0.053	0.053	0.000	0.000	0.000	0.000
163	A	160	ASP	-1	-0.917	-0.933	44.690	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.001	-0.030	42.982	0.001	0.001	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.775	-0.864	37.881	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	163	VAL	0	0.000	-0.012	40.161	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.025	0.018	42.015	0.003	0.003	0.000	0.000	0.000	0.000
168	A	165	PRO	0	0.004	-0.008	43.509	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	166	VAL	0	-0.012	-0.006	42.217	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.856	-0.919	42.848	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	168	GLY	0	-0.045	-0.028	43.504	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.789	-0.854	37.796	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.861	-0.924	38.960	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	171	PHE	0	0.017	0.001	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	172	PHE	0	0.030	0.001	34.365	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	173	TYR	0	0.014	-0.002	33.234	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.822	0.907	34.471	0.060	0.060	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.007	0.001	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	176	GLY	0	0.063	0.008	30.666	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.781	-0.843	29.704	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.915	0.964	30.266	0.090	0.090	0.000	0.000	0.000	0.000
182	A	179	MET	0	0.008	0.011	27.318	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.835	0.896	25.643	0.098	0.098	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.870	-0.935	25.251	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	182	LEU	0	-0.055	-0.022	25.394	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	183	ASN	0	0.005	-0.006	20.513	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.801	-0.878	20.554	-0.219	-0.219	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.778	0.892	20.521	0.162	0.162	0.000	0.000	0.000	0.000
189	A	186	TYR	0	-0.066	-0.068	17.520	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.028	-0.001	15.325	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	188	GLY	0	-0.023	-0.026	12.375	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.872	0.910	6.725	1.051	1.051	0.000	0.000	0.000	0.000
193	A	190	SER	0	-0.031	-0.039	9.957	0.145	0.145	0.000	0.000	0.000	0.000
194	A	191	GLY	0	-0.020	0.007	11.583	0.084	0.084	0.000	0.000	0.000	0.000
195	A	192	PHE	0	0.024	0.017	14.615	0.046	0.046	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.012	0.013	15.447	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.063	-0.029	17.026	0.006	0.006	0.000	0.000	0.000	0.000
198	A	195	ILE	0	0.005	0.000	18.783	0.020	0.020	0.000	0.000	0.000	0.000
199	A	196	GLY	0	0.054	0.031	22.462	0.006	0.006	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.035	-0.016	23.590	0.016	0.016	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.044	-0.020	26.607	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.026	0.009	28.412	0.009	0.009	0.000	0.000	0.000	0.000
203	A	200	GLY	0	-0.011	-0.017	30.062	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	201	ALA	0	0.010	0.000	31.916	0.001	0.001	0.000	0.000	0.000	0.000
205	A	202	THR	0	-0.082	-0.067	33.462	0.004	0.004	0.000	0.000	0.000	0.000
206	A	203	HIS	0	-0.005	-0.010	36.833	0.005	0.005	0.000	0.000	0.000	0.000
207	A	204	SER	0	0.023	-0.002	35.606	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	205	GLU	-1	-0.922	-0.956	35.190	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	206	GLU	-1	-0.782	-0.843	35.535	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	207	VAL	0	-0.020	-0.013	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.787	-0.877	30.913	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	209	LYS	1	0.800	0.915	30.850	0.059	0.059	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.026	-0.021	29.303	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	211	ARG	1	0.809	0.901	22.513	0.139	0.139	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.953	0.983	26.168	0.049	0.049	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.693	0.816	27.373	0.077	0.077	0.000	0.000	0.000	0.000
217	A	214	TYR	0	-0.044	-0.073	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	215	ASP	-1	-0.845	-0.909	22.907	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	216	LYS	1	0.862	0.925	19.014	0.183	0.183	0.000	0.000	0.000	0.000
220	A	217	MET	0	-0.043	-0.013	19.957	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	218	PHE	0	0.022	0.020	16.313	0.012	0.012	0.000	0.000	0.000	0.000
222	A	219	PHE	0	-0.011	-0.006	21.115	0.011	0.011	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.006	0.007	23.613	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	221	ILE	0	0.049	0.013	25.541	0.013	0.013	0.000	0.000	0.000	0.000
225	A	222	PRO	0	-0.039	-0.030	28.100	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	GLY	0	0.014	0.011	30.489	0.001	0.001	0.000	0.000	0.000	0.000
227	A	224	PHE	0	-0.049	-0.024	29.701	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	225	GLY	0	-0.008	0.008	33.637	0.001	0.001	0.000	0.000	0.000	0.000
229	A	226	ALA	0	0.033	0.010	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	227	GLN	0	-0.048	-0.019	37.978	0.007	0.007	0.000	0.000	0.000	0.000
231	A	228	LYS	1	0.985	0.969	37.004	0.026	0.026	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.010	0.004	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	230	ASP	-1	-0.842	-0.911	35.483	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	231	SER	0	0.059	0.030	31.427	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	232	MET	0	0.014	0.027	30.905	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	233	ASN	0	-0.034	-0.041	31.558	0.000	0.000	0.000	0.000	0.000	0.000
237	A	234	VAL	0	0.016	0.007	27.484	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	235	TYR	0	0.019	0.011	25.300	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.807	0.890	26.778	0.043	0.043	0.000	0.000	0.000	0.000
240	A	237	LEU	0	-0.059	-0.012	27.293	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	238	LEU	0	-0.055	-0.012	22.097	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.843	-0.932	20.769	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	240	GLY	0	-0.034	-0.020	19.750	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	241	LEU	0	-0.058	-0.027	18.730	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	242	ASN	0	0.061	0.021	14.062	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	243	GLY	0	0.060	0.027	17.855	0.022	0.022	0.000	0.000	0.000	0.000
247	A	244	GLY	0	0.009	0.004	19.585	0.013	0.013	0.000	0.000	0.000	0.000
248	A	245	VAL	0	-0.039	-0.014	19.657	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	246	VAL	0	-0.001	0.002	22.269	0.011	0.011	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.019	-0.030	25.582	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	248	SER	0	-0.002	0.001	27.353	0.014	0.014	0.000	0.000	0.000	0.000
252	A	249	SER	0	0.023	-0.010	28.976	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	250	ARG	1	0.943	0.963	31.583	0.071	0.071	0.000	0.000	0.000	0.000
254	A	251	ALA	0	0.001	0.016	32.838	0.003	0.003	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.015	0.009	27.398	0.005	0.005	0.000	0.000	0.000	0.000
256	A	253	LEU	0	-0.014	-0.003	31.079	0.004	0.004	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.926	0.964	33.303	0.057	0.057	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.012	-0.002	33.093	0.008	0.008	0.000	0.000	0.000	0.000
259	A	256	TRP	0	0.034	0.000	35.677	0.006	0.006	0.000	0.000	0.000	0.000
260	A	257	GLN	0	-0.045	-0.021	37.119	0.003	0.003	0.000	0.000	0.000	0.000
261	A	258	ASN	0	-0.073	-0.021	37.778	0.003	0.003	0.000	0.000	0.000	0.000
262	A	259	TYR	0	-0.015	-0.007	36.612	0.003	0.003	0.000	0.000	0.000	0.000
263	A	260	GLU	-1	-0.911	-0.946	40.936	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	261	ASP	-1	-0.786	-0.864	39.173	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	262	GLY	0	0.021	-0.003	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	263	SER	0	-0.081	-0.065	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	264	GLU	-1	-0.858	-0.898	38.174	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	265	LYS	1	0.803	0.898	34.360	0.030	0.030	0.000	0.000	0.000	0.000
269	A	266	VAL	0	0.044	0.015	32.897	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	267	GLY	0	0.029	0.011	29.887	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	268	TYR	0	-0.032	-0.016	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	269	TYR	0	-0.043	-0.059	30.422	0.000	0.000	0.000	0.000	0.000	0.000
273	A	270	ALA	0	0.012	0.027	29.187	0.000	0.000	0.000	0.000	0.000	0.000
274	A	271	ARG	1	0.790	0.837	21.589	0.088	0.088	0.000	0.000	0.000	0.000
275	A	272	LYS	1	0.852	0.926	27.125	0.038	0.038	0.000	0.000	0.000	0.000
276	A	273	LYS	1	0.862	0.928	29.465	0.059	0.059	0.000	0.000	0.000	0.000
277	A	274	ALA	0	0.044	0.025	24.767	0.000	0.000	0.000	0.000	0.000	0.000
278	A	275	ILE	0	0.029	0.008	24.066	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	276	GLU	-1	-0.832	-0.900	25.899	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	277	THR	0	-0.051	-0.030	27.061	0.004	0.004	0.000	0.000	0.000	0.000
281	A	278	TYR	0	0.007	0.013	19.431	0.003	0.003	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.926	-0.981	24.560	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	280	GLU	-1	-0.971	-0.982	27.035	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.032	-0.021	26.193	0.003	0.003	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.911	0.942	22.086	0.019	0.019	0.000	0.000	0.000	0.000
286	A	283	ALA	0	-0.013	0.000	26.140	0.007	0.007	0.000	0.000	0.000	0.000
287	A	284	ASN	0	-0.079	-0.052	29.294	0.008	0.008	0.000	0.000	0.000	0.000
288	A	285	GLU	-1	-0.877	-0.912	23.561	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	286	VAL	0	-0.065	-0.022	28.371	0.007	0.007	0.000	0.000	0.000	0.000

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