FMO DATABASE

FMODB ID: G6631

Calculation Name: 5FMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q62559

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2928662.357254
FMO2-HF: Nuclear repulsion	2839325.221748
FMO2-HF: Total energy	-89337.135506
FMO2-MP2: Total energy	-89598.808131

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-10.5	-10.852	20.2	-11.734	-8.115	-0.061

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.085

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	9	ILE	0	0.008	0.028	3.784	-1.835	0.371	-0.023	-1.071	-1.111	0.005
4	A	10	LEU	0	-0.017	-0.011	6.327	0.316	0.316	0.000	0.000	0.000	0.000
5	A	11	PHE	0	-0.025	-0.006	9.456	0.094	0.094	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.050	-0.037	12.957	0.000	0.000	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.025	-0.049	15.481	0.041	0.041	0.000	0.000	0.000	0.000
8	A	14	TYR	0	-0.001	0.012	17.128	0.022	0.022	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.872	0.963	20.367	0.266	0.266	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.864	0.926	22.306	0.177	0.177	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.764	-0.891	18.802	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.060	-0.012	22.053	0.023	0.023	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.068	-0.036	19.570	0.023	0.023	0.000	0.000	0.000	0.000
14	A	20	THR	0	0.059	0.024	17.598	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.018	-0.006	13.407	0.006	0.006	0.000	0.000	0.000	0.000
16	A	22	ASN	0	-0.057	-0.026	16.557	0.046	0.046	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.005	-0.006	19.741	0.019	0.019	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.026	0.011	20.125	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.068	0.073	16.766	0.008	0.008	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.939	0.965	17.144	0.017	0.017	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.029	-0.029	17.792	0.019	0.019	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.034	0.027	14.119	0.019	0.019	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.035	-0.037	13.158	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.920	0.971	12.855	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.849	0.906	13.804	0.125	0.125	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.032	0.028	9.007	0.010	0.010	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.897	0.940	8.420	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	34	SER	0	-0.031	-0.006	9.484	0.156	0.156	0.000	0.000	0.000	0.000
29	A	35	ASN	0	0.020	0.016	6.475	0.226	0.226	0.000	0.000	0.000	0.000
30	A	36	TRP	0	0.057	0.047	1.734	1.230	-3.522	15.734	-7.498	-3.484	-0.026
31	A	37	LYS	1	0.926	0.968	3.594	0.121	0.507	0.008	-0.091	-0.303	0.000
32	A	38	ILE	0	0.029	0.004	5.117	-0.672	-0.718	-0.001	-0.006	0.053	0.000
33	A	39	GLN	0	-0.043	-0.013	8.274	0.314	0.314	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.009	0.010	10.025	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.055	0.018	12.594	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.881	0.926	14.414	0.230	0.230	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.875	-0.934	17.034	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.881	-0.953	17.063	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.019	-0.009	13.633	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.042	0.019	14.805	0.026	0.026	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.040	0.022	13.082	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.864	-0.940	11.646	-0.434	-0.434	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.889	0.952	10.364	0.247	0.247	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.055	-0.025	8.415	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.019	0.007	7.232	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.013	0.005	3.817	-0.070	0.212	0.001	-0.106	-0.178	0.000
47	A	53	VAL	0	-0.057	-0.024	2.053	-9.738	-9.158	4.240	-2.529	-2.292	-0.037
48	A	54	LYS	1	0.850	0.958	2.697	1.233	2.146	0.242	-0.423	-0.732	-0.003
49	A	55	LEU	0	0.036	0.018	4.684	0.639	0.718	-0.001	-0.010	-0.068	0.000
50	A	56	TRP	0	0.028	0.027	7.675	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.004	-0.010	10.617	0.109	0.109	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.002	0.003	13.329	0.029	0.029	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.009	-0.006	16.962	0.022	0.022	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.032	-0.009	18.982	0.027	0.027	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.021	-0.010	20.952	0.011	0.011	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.911	0.946	22.817	0.165	0.165	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.861	-0.904	24.766	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.883	0.943	24.970	0.127	0.127	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.016	-0.001	18.768	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.007	-0.010	23.129	0.027	0.027	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.023	0.004	23.116	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.028	0.012	22.919	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.741	-0.876	19.395	-0.287	-0.287	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.006	0.000	18.530	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.865	-0.920	19.171	-0.304	-0.304	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.089	-0.044	14.611	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.024	-0.010	13.917	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.885	0.943	15.160	0.223	0.223	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.930	0.973	14.512	0.413	0.413	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.035	0.003	6.644	0.106	0.106	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.025	-0.006	11.701	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.811	-0.914	13.880	-0.407	-0.407	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.073	-0.085	11.270	0.050	0.050	0.000	0.000	0.000	0.000
74	A	80	GLY	0	-0.005	0.016	10.959	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.041	-0.022	8.397	-0.230	-0.230	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.821	-0.919	8.798	-0.966	-0.966	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.039	-0.029	10.588	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.012	-0.004	12.971	0.063	0.063	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.016	0.014	14.843	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.034	-0.006	17.857	0.022	0.022	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.035	0.029	20.480	0.003	0.003	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.025	0.010	23.903	0.004	0.004	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.836	-0.918	26.981	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.039	-0.010	30.702	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.063	0.025	28.894	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.754	-0.902	27.604	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.086	-0.026	30.102	0.007	0.007	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.891	0.947	31.774	0.110	0.110	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.079	-0.050	25.173	0.001	0.001	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.904	-0.925	28.958	-0.138	-0.138	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.024	-0.029	25.070	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	98	ASN	0	-0.017	0.012	25.778	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.079	0.022	20.388	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.005	-0.018	23.917	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.053	-0.010	26.328	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.011	0.032	18.611	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.044	-0.035	20.585	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.899	-0.958	23.631	-0.180	-0.180	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.860	-0.920	23.674	-0.263	-0.263	0.000	0.000	0.000	0.000
100	A	106	TYR	0	-0.055	-0.044	19.338	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	107	GLY	0	-0.010	-0.002	24.018	0.001	0.001	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.046	-0.031	21.991	0.012	0.012	0.000	0.000	0.000	0.000
103	A	109	MET	0	0.052	0.018	25.864	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.051	-0.022	24.933	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.025	0.001	27.821	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	ASN	0	0.017	-0.004	30.826	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.861	-0.929	32.912	-0.113	-0.113	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.033	-0.038	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.006	0.024	31.505	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.047	-0.018	34.033	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.851	0.919	36.679	0.062	0.062	0.000	0.000	0.000	0.000
112	A	118	ASN	0	0.037	0.017	37.990	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.026	0.006	40.874	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.054	-0.020	40.695	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.077	0.014	37.117	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.889	0.975	34.369	0.043	0.043	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.017	-0.011	30.940	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.026	0.035	36.625	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	HIS	0	0.048	0.022	35.633	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.001	-0.018	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.926	0.944	33.328	0.088	0.088	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.846	-0.825	31.692	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.007	0.004	32.162	0.006	0.006	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.005	0.004	31.556	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.013	-0.010	30.291	0.004	0.004	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.021	-0.008	31.272	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.793	-0.871	32.582	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.074	0.037	29.960	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.016	-0.009	25.883	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.027	0.006	27.320	0.007	0.007	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.010	-0.008	25.014	0.013	0.013	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.973	0.969	26.917	0.093	0.093	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.816	-0.901	23.464	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.024	-0.005	21.683	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.068	-0.021	23.621	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.807	0.894	19.834	0.141	0.141	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.003	0.001	22.431	0.009	0.009	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.021	-0.021	24.288	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.041	0.032	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.938	0.956	30.300	0.042	0.042	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.028	0.023	32.381	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	GLN	0	-0.014	-0.023	32.994	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	ALA	0	-0.028	-0.007	32.621	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.020	-0.011	25.306	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.009	0.013	29.958	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	166	PHE	0	-0.012	0.003	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.008	-0.030	27.457	0.003	0.003	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.030	-0.037	25.500	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	169	PRO	0	-0.019	-0.005	26.365	0.004	0.004	0.000	0.000	0.000	0.000
150	A	170	PHE	0	-0.019	-0.021	28.054	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.014	0.003	28.357	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.024	0.026	28.233	0.011	0.011	0.000	0.000	0.000	0.000
153	A	173	THR	0	-0.006	-0.009	28.768	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.041	-0.015	24.237	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.010	-0.009	28.560	0.013	0.013	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.034	-0.021	26.391	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.016	0.006	28.439	0.017	0.017	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.942	0.974	27.838	0.158	0.158	0.000	0.000	0.000	0.000
159	A	179	PRO	0	0.017	0.002	24.517	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.015	0.022	23.459	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.032	-0.026	23.607	0.024	0.024	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.010	-0.002	24.047	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	183	VAL	0	0.003	-0.012	21.773	0.010	0.010	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.013	0.005	23.182	0.007	0.007	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.016	-0.015	26.468	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	THR	0	-0.003	-0.048	29.893	0.001	0.001	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.049	0.035	31.909	0.005	0.005	0.000	0.000	0.000	0.000
168	A	188	SER	0	-0.060	-0.062	34.024	0.001	0.001	0.000	0.000	0.000	0.000
169	A	189	VAL	0	-0.029	-0.023	36.802	0.005	0.005	0.000	0.000	0.000	0.000
170	A	190	CYS	0	-0.043	0.001	34.672	0.001	0.001	0.000	0.000	0.000	0.000
171	A	191	PHE	0	-0.020	-0.011	36.698	0.000	0.000	0.000	0.000	0.000	0.000
172	A	192	PRO	0	0.046	0.013	34.871	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.020	0.040	35.742	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	194	ASN	0	-0.029	-0.017	34.427	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.932	0.978	32.979	0.100	0.100	0.000	0.000	0.000	0.000
176	A	196	PRO	0	0.006	-0.007	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.027	0.008	25.679	0.002	0.002	0.000	0.000	0.000	0.000
178	A	198	LEU	0	0.006	0.006	19.545	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	199	ALA	0	-0.023	0.004	22.141	0.014	0.014	0.000	0.000	0.000	0.000
180	A	200	PHE	0	0.016	0.002	18.166	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	201	TYR	0	0.063	0.013	18.381	0.054	0.054	0.000	0.000	0.000	0.000
182	A	202	HIS	0	0.000	-0.005	15.375	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.044	-0.018	18.319	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.880	0.955	19.618	0.314	0.314	0.000	0.000	0.000	0.000
185	A	205	ASN	0	-0.010	-0.014	18.384	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	206	GLN	0	-0.069	-0.013	16.132	0.005	0.005	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.053	0.032	15.135	0.018	0.018	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.061	-0.061	13.560	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	209	GLY	0	0.100	0.080	13.043	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.835	0.929	12.256	0.651	0.651	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.002	0.009	13.618	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.017	-0.022	15.753	0.051	0.051	0.000	0.000	0.000	0.000
193	A	213	VAL	0	0.002	0.018	17.451	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.001	-0.018	19.565	0.022	0.022	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.029	0.018	21.643	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	216	SER	0	0.029	-0.005	23.550	0.011	0.011	0.000	0.000	0.000	0.000
197	A	217	CYS	0	0.024	0.010	21.364	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	218	HIS	0	0.023	-0.003	21.709	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	219	MET	0	0.004	0.022	22.362	0.010	0.010	0.000	0.000	0.000	0.000
200	A	220	PHE	0	0.029	0.001	17.633	0.009	0.009	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.058	-0.010	19.857	0.005	0.005	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.725	-0.886	21.372	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	223	GLN	0	-0.017	-0.002	23.342	0.019	0.019	0.000	0.000	0.000	0.000
204	A	224	TYR	0	-0.069	-0.133	25.022	0.009	0.009	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.062	0.011	18.629	0.002	0.002	0.000	0.000	0.000	0.000
206	A	226	ASP	-1	-0.871	-0.952	23.076	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.820	0.920	24.853	0.066	0.066	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.812	-0.936	27.345	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.854	-0.917	25.646	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	230	ASN	0	0.049	0.032	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	231	SER	0	-0.004	-0.010	20.764	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.952	0.980	19.907	0.054	0.054	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.040	0.032	20.309	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	234	MET	0	-0.020	-0.009	15.217	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.907	-0.957	15.802	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	236	VAL	0	0.000	0.003	15.552	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.035	-0.021	15.408	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	238	PHE	0	-0.007	-0.026	10.613	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	239	GLN	0	-0.010	-0.002	11.424	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	240	TRP	0	0.009	0.006	12.850	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	241	LEU	0	-0.035	-0.026	10.896	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	242	THR	0	-0.036	-0.012	7.061	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.078	0.006	8.890	0.129	0.129	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.069	0.006	10.063	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	245	ASP	-1	-0.916	-0.946	13.115	-0.151	-0.151	0.000	0.000	0.000	0.000
226	A	246	ILE	0	-0.013	-0.009	16.144	0.026	0.026	0.000	0.000	0.000	0.000
227	A	247	HIS	0	0.027	0.002	17.830	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	248	LEU	0	-0.029	0.003	20.340	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)