FMO DATABASE

FMODB ID: 76JRK

Calculation Name: 4R9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q73Z74

Base Structure: X-ray

Registration Date: 2023-09-20

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3221800.465616
FMO2-HF: Nuclear repulsion	3125051.217556
FMO2-HF: Total energy	-96749.24806
FMO2-MP2: Total energy	-97031.779567

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-22.297	-10.704	2.587	-6.001	-8.176	-0.022

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.021

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	6	GLY	0	0.008	0.012	3.410	-4.217	-1.465	-0.007	-1.398	-1.347	0.006
4	A	7	ASP	-1	-0.845	-0.931	2.431	-14.059	-10.223	1.396	-2.429	-2.803	-0.030
5	A	8	VAL	0	-0.040	-0.027	3.199	0.926	1.386	0.013	-0.155	-0.318	-0.001
6	A	9	LEU	0	-0.020	-0.028	5.627	0.820	0.820	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.010	0.017	7.987	0.264	0.264	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.045	-0.023	7.873	0.303	0.303	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.043	-0.014	9.472	0.222	0.222	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.839	-0.869	11.844	-0.188	-0.188	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.070	-0.034	14.444	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.892	-0.938	16.791	-0.281	-0.281	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.828	0.906	19.636	0.180	0.180	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.050	0.022	22.931	0.009	0.009	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.010	-0.001	25.592	0.017	0.017	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.004	0.003	27.115	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	20	TRP	0	-0.002	-0.013	27.442	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.883	0.936	25.134	0.145	0.145	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.000	-0.001	20.074	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.053	0.043	18.524	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.010	0.014	15.690	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.043	0.020	12.644	0.005	0.005	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.030	-0.031	11.463	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.029	0.018	4.950	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.023	-0.001	7.385	0.243	0.243	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.003	0.010	8.353	0.021	0.021	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.021	0.001	10.747	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.018	0.005	13.538	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.038	-0.011	14.689	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.033	-0.013	15.036	0.004	0.004	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.015	0.005	12.597	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.005	0.006	9.312	0.067	0.067	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.075	0.023	12.837	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.032	-0.002	12.457	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	38	HIS	1	0.854	0.936	8.408	1.035	1.035	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.030	0.012	11.222	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.029	0.000	14.625	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.005	0.016	12.357	0.026	0.026	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.008	-0.006	12.563	0.066	0.066	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.022	0.011	15.052	0.036	0.036	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.001	0.002	17.460	0.029	0.029	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.031	0.029	13.894	0.037	0.037	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.003	0.003	18.197	0.024	0.024	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.003	-0.009	20.525	0.022	0.022	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.023	-0.012	20.721	0.022	0.022	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.779	0.891	18.244	0.314	0.314	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.097	-0.050	23.196	0.013	0.013	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.011	0.008	25.682	0.014	0.014	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.001	0.002	26.468	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.014	0.006	26.868	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.799	0.897	26.802	0.073	0.073	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.757	-0.847	23.391	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.005	-0.002	21.054	0.008	0.008	0.000	0.000	0.000	0.000
54	A	57	HIS	0	0.063	0.033	23.955	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.060	-0.025	24.465	0.010	0.010	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.006	-0.010	20.149	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	HIS	0	0.028	0.045	23.301	0.009	0.009	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.013	-0.021	19.469	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	62	TYR	0	0.012	0.010	22.523	0.010	0.010	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.054	-0.042	17.413	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.047	-0.036	21.867	0.018	0.018	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.921	0.954	22.929	0.111	0.111	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.016	0.020	19.775	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.039	0.012	18.345	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.763	-0.865	17.490	-0.246	-0.246	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.012	-0.014	12.337	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.801	0.865	13.510	0.138	0.138	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.012	0.006	15.750	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.008	0.012	16.385	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.014	-0.017	16.760	0.046	0.046	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.866	-0.924	18.836	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.039	-0.034	16.224	0.021	0.021	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.818	-0.878	22.104	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.022	-0.018	23.827	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.016	-0.021	26.446	0.008	0.008	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.855	-0.932	29.740	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.041	-0.017	30.279	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.021	-0.015	32.856	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.732	-0.828	32.180	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.017	0.020	34.989	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.940	0.966	36.066	0.033	0.033	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.036	-0.024	35.211	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.039	0.015	31.975	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.031	-0.030	29.639	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.009	0.008	29.384	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.731	0.832	26.129	0.095	0.095	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.901	0.943	27.103	0.109	0.109	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.022	-0.014	21.463	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.016	-0.026	24.279	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.006	0.005	19.936	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.882	0.902	22.043	0.161	0.161	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.019	0.016	17.965	0.007	0.007	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.830	-0.924	22.930	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.926	-0.954	26.369	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.786	0.903	23.809	0.172	0.172	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.014	-0.002	24.844	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.039	-0.001	18.941	0.011	0.011	0.000	0.000	0.000	0.000
98	A	101	MET	0	0.011	0.006	19.247	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.823	-0.870	22.315	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.003	0.001	21.860	0.006	0.006	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.002	0.010	23.990	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.018	0.004	23.502	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.006	-0.004	25.618	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.004	-0.012	23.180	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.897	0.955	28.091	0.033	0.033	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.046	0.030	29.120	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.065	0.027	30.063	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.083	-0.042	32.509	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	SER	0	0.017	-0.009	35.695	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.009	0.004	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.016	0.018	35.998	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.002	-0.012	34.449	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.006	0.006	35.718	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.004	0.004	37.525	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.007	0.008	32.109	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.019	-0.008	33.862	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.027	-0.030	27.945	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.014	0.018	28.587	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.031	0.010	29.749	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.034	0.012	24.181	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.019	-0.012	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.923	-0.948	26.648	0.082	0.082	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.002	-0.010	23.884	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.007	0.012	24.003	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.036	0.022	22.702	0.009	0.009	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.026	0.017	17.384	0.004	0.004	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.778	-0.880	18.955	0.219	0.219	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.077	-0.033	20.340	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.061	-0.016	19.605	0.013	0.013	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.031	-0.006	4.417	0.220	0.342	0.000	-0.040	-0.082	0.000
131	A	152	SER	0	-0.004	0.001	3.621	-1.339	-0.752	0.020	-0.194	-0.412	-0.001
132	A	153	LEU	0	-0.011	0.006	4.268	-0.334	-0.270	0.000	-0.018	-0.045	0.000
133	A	154	ARG	1	1.008	0.980	3.014	-5.938	-4.212	0.422	-0.818	-1.331	0.008
134	A	155	TRP	0	0.013	0.022	2.550	-0.544	1.251	0.725	-1.074	-1.445	-0.004
135	A	156	PHE	0	-0.002	0.010	3.494	-0.176	-0.206	0.020	0.166	-0.155	0.000
136	A	157	GLU	-1	-0.750	-0.839	6.718	0.744	0.744	0.000	0.000	0.000	0.000
137	A	158	ARG	1	0.843	0.859	9.171	-0.586	-0.586	0.000	0.000	0.000	0.000
138	A	159	ARG	1	0.830	0.915	12.440	-0.358	-0.358	0.000	0.000	0.000	0.000
139	A	160	THR	0	0.004	0.007	16.079	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	161	ILE	0	-0.008	0.010	18.500	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.832	-0.902	21.948	0.106	0.106	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.060	-0.051	22.686	0.016	0.016	0.000	0.000	0.000	0.000
143	A	164	GLU	-1	-0.859	-0.898	24.885	0.081	0.081	0.000	0.000	0.000	0.000
144	A	165	THR	0	0.010	-0.014	26.236	0.004	0.004	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.010	0.014	28.093	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	167	PRO	0	0.029	0.010	29.967	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	PRO	0	-0.004	-0.007	29.301	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	169	ALA	0	-0.003	0.007	26.380	0.002	0.002	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.821	0.884	25.383	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	171	VAL	0	-0.026	-0.005	20.812	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	PRO	0	-0.003	0.023	20.930	0.016	0.016	0.000	0.000	0.000	0.000
152	A	173	MET	0	-0.057	-0.020	13.552	0.017	0.017	0.000	0.000	0.000	0.000
153	A	174	TRP	0	0.036	0.005	16.767	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	175	TRP	0	-0.019	-0.028	10.416	0.063	0.063	0.000	0.000	0.000	0.000
155	A	176	ARG	1	0.937	0.955	10.816	-0.458	-0.458	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.000	0.000	7.986	0.098	0.098	0.000	0.000	0.000	0.000
157	A	178	ASP	-1	-0.971	-0.977	4.214	0.040	0.283	-0.001	-0.039	-0.203	0.000
158	A	179	GLY	0	0.031	0.001	5.081	0.615	0.653	-0.001	-0.002	-0.035	0.000
159	A	180	ARG	1	0.901	0.951	7.457	-0.440	-0.440	0.000	0.000	0.000	0.000
160	A	181	VAL	0	0.030	-0.013	9.925	0.018	0.018	0.000	0.000	0.000	0.000
161	A	182	PRO	0	-0.014	-0.020	11.300	0.004	0.004	0.000	0.000	0.000	0.000
162	A	183	ASP	-1	-0.959	-0.956	14.415	0.028	0.028	0.000	0.000	0.000	0.000
163	A	184	ASP	-1	-0.774	-0.871	16.862	-0.149	-0.149	0.000	0.000	0.000	0.000
164	A	185	PRO	0	0.002	-0.009	17.732	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	186	VAL	0	0.012	0.003	18.807	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	LEU	0	0.005	0.008	12.195	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	188	THR	0	-0.012	-0.014	14.282	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	189	ALA	0	0.014	0.015	15.326	0.005	0.005	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.044	-0.024	14.067	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	191	LEU	0	0.020	0.003	9.091	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	192	VAL	0	0.040	0.012	12.022	0.036	0.036	0.000	0.000	0.000	0.000
172	A	193	ALA	0	-0.009	-0.001	14.738	0.026	0.026	0.000	0.000	0.000	0.000
173	A	194	TYR	0	0.014	0.005	6.501	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	195	MET	0	-0.002	-0.007	10.556	0.054	0.054	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.048	-0.018	11.716	0.062	0.062	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.037	0.017	14.226	0.022	0.022	0.000	0.000	0.000	0.000
177	A	198	VAL	0	-0.016	-0.009	9.526	0.024	0.024	0.000	0.000	0.000	0.000
178	A	199	THR	0	-0.002	-0.013	12.045	0.063	0.063	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.036	-0.003	14.414	0.015	0.015	0.000	0.000	0.000	0.000
180	A	201	THR	0	0.054	0.012	16.051	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.783	-0.864	15.104	0.318	0.318	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.046	0.037	19.325	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.052	0.022	22.276	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	205	PHE	0	-0.049	-0.022	21.013	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.019	0.009	22.930	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	207	ALA	0	0.004	0.012	24.454	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.797	0.894	26.349	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	209	GLY	0	-0.017	-0.004	27.314	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	210	GLY	0	-0.043	-0.012	23.962	0.005	0.005	0.000	0.000	0.000	0.000
190	A	211	VAL	0	-0.018	-0.013	24.768	0.004	0.004	0.000	0.000	0.000	0.000
191	A	212	GLY	0	-0.030	-0.014	25.398	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	213	ALA	0	0.041	0.014	22.190	0.010	0.010	0.000	0.000	0.000	0.000
193	A	214	SER	0	-0.020	-0.025	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	215	ALA	0	-0.007	0.002	19.962	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	216	GLN	0	-0.053	-0.035	16.040	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	217	ARG	1	0.908	0.969	20.502	0.044	0.044	0.000	0.000	0.000	0.000
197	A	218	ASP	-1	-0.820	-0.906	22.637	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	219	HIS	0	0.011	0.006	17.948	0.015	0.015	0.000	0.000	0.000	0.000
199	A	220	SER	0	0.007	0.000	21.280	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	221	VAL	0	-0.038	-0.019	18.845	0.013	0.013	0.000	0.000	0.000	0.000
201	A	222	TRP	0	-0.018	-0.018	22.324	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	223	PHE	0	-0.032	-0.037	18.719	0.007	0.007	0.000	0.000	0.000	0.000
203	A	224	HIS	0	-0.041	-0.025	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	225	GLY	0	0.014	0.029	25.387	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.801	0.864	21.204	0.016	0.016	0.000	0.000	0.000	0.000
206	A	227	ALA	0	0.020	0.007	17.566	0.011	0.011	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.001	0.001	18.498	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	229	LEU	0	-0.004	-0.002	12.364	0.018	0.018	0.000	0.000	0.000	0.000
209	A	230	SER	0	-0.057	-0.033	13.421	0.041	0.041	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.835	-0.928	15.734	0.190	0.190	0.000	0.000	0.000	0.000
211	A	232	TRP	0	-0.093	-0.046	13.104	0.021	0.021	0.000	0.000	0.000	0.000
212	A	233	LEU	0	-0.024	-0.015	14.425	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	234	PHE	0	0.027	0.011	17.123	0.028	0.028	0.000	0.000	0.000	0.000
214	A	235	TYR	0	-0.035	-0.036	16.590	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	236	ASP	-1	-0.753	-0.885	19.370	0.114	0.114	0.000	0.000	0.000	0.000
216	A	237	ARG	1	0.761	0.865	16.730	-0.219	-0.219	0.000	0.000	0.000	0.000
217	A	238	SER	0	0.019	0.011	22.301	0.000	0.000	0.000	0.000	0.000	0.000
218	A	239	SER	0	-0.039	-0.035	24.570	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	240	PRO	0	-0.033	-0.015	26.574	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	SER	0	0.060	0.025	29.434	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	242	SER	0	0.040	0.013	29.398	0.001	0.001	0.000	0.000	0.000	0.000
222	A	243	ALA	0	-0.030	0.007	31.074	0.001	0.001	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.031	0.017	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	245	SER	0	0.007	0.009	29.909	0.005	0.005	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.009	0.028	27.996	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ALA	0	-0.007	-0.001	25.915	0.003	0.003	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.017	0.003	26.007	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	249	ALA	0	0.001	0.010	22.330	0.010	0.010	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.010	-0.025	24.235	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	251	GLY	0	0.022	0.013	21.572	0.014	0.014	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.046	-0.013	22.630	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	253	MET	0	-0.009	0.018	15.650	0.014	0.014	0.000	0.000	0.000	0.000
233	A	254	PHE	0	0.014	-0.003	20.666	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	255	ASN	0	0.043	0.024	19.959	0.024	0.024	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.842	0.902	19.718	-0.173	-0.173	0.000	0.000	0.000	0.000
236	A	257	THR	0	-0.025	-0.021	21.779	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	258	GLY	0	0.024	0.007	24.235	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.906	-0.938	24.770	0.031	0.031	0.000	0.000	0.000	0.000
239	A	260	LEU	0	-0.031	-0.018	24.024	0.006	0.006	0.000	0.000	0.000	0.000
240	A	261	VAL	0	0.018	0.011	19.125	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	262	CYS	0	-0.034	-0.023	19.162	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	263	THR	0	0.019	0.020	22.610	0.017	0.017	0.000	0.000	0.000	0.000
243	A	264	VAL	0	-0.008	-0.015	19.326	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.860	0.935	22.604	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	266	GLN	0	-0.015	-0.009	17.447	0.002	0.002	0.000	0.000	0.000	0.000
246	A	267	GLU	-1	-0.831	-0.893	22.780	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	268	MET	0	-0.083	-0.030	21.223	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	269	TYR	0	0.031	0.005	23.685	0.005	0.005	0.000	0.000	0.000	0.000
249	A	270	PHE	0	-0.025	-0.029	23.156	0.004	0.004	0.000	0.000	0.000	0.000
250	A	271	PRO	0	-0.028	-0.013	25.367	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	272	PRO	0	-0.001	0.014	28.495	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)