FMO DATABASE

FMODB ID: N99YQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2927256.639167
FMO2-HF: Nuclear repulsion	2837916.397535
FMO2-HF: Total energy	-89340.241632
FMO2-MP2: Total energy	-89602.356007

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.
-5.38	-3.038	10.897	-6.89	-6.35	-0.045

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 : 0.039 / q_NPA : 0.028

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	0.022	0.020	3.877	-0.481	1.996	-0.021	-1.380	-1.077	0.006
4	A	10	LEU	0	-0.024	-0.010	6.957	0.025	0.025	0.000	0.000	0.000	0.000
5	A	11	PHE	0	0.024	0.005	9.895	0.268	0.268	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.016	-0.021	13.630	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.046	-0.044	15.822	0.020	0.020	0.000	0.000	0.000	0.000
8	A	14	TYR	0	-0.020	-0.004	16.751	0.009	0.009	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.793	0.924	20.655	0.321	0.321	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.854	0.885	22.645	0.310	0.310	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.748	-0.868	19.380	-0.427	-0.427	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.059	-0.007	22.667	0.008	0.008	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.047	-0.028	20.647	0.005	0.005	0.000	0.000	0.000	0.000
14	A	20	THR	0	0.075	0.037	18.071	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.030	0.012	14.016	0.058	0.058	0.000	0.000	0.000	0.000
16	A	22	ASN	0	0.004	0.014	17.155	0.022	0.022	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.007	-0.008	20.453	0.061	0.061	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.011	0.012	21.438	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.061	0.035	17.738	0.040	0.040	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.870	0.934	17.652	0.399	0.399	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.033	-0.041	17.891	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.030	0.029	15.029	0.001	0.001	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.073	-0.061	13.508	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.906	0.964	13.113	0.268	0.268	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.839	0.895	14.044	0.385	0.385	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.033	0.041	9.772	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.942	0.949	8.755	0.761	0.761	0.000	0.000	0.000	0.000
28	A	34	SER	0	-0.055	-0.019	9.834	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.026	-0.020	6.812	0.327	0.327	0.000	0.000	0.000	0.000
30	A	36	TRP	0	0.043	0.032	2.088	-2.116	-1.117	2.807	-1.852	-1.954	-0.008
31	A	37	LYS	1	0.869	0.938	3.915	3.638	3.908	-0.001	-0.066	-0.203	0.000
32	A	38	ILE	0	0.032	0.017	5.572	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	39	GLN	0	0.000	0.005	8.940	0.086	0.086	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.024	-0.027	10.930	0.115	0.115	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.015	0.011	12.989	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.890	0.930	14.581	0.736	0.736	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.845	-0.919	17.209	-0.427	-0.427	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.802	-0.918	17.151	-0.368	-0.368	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.008	0.020	13.471	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.035	0.000	14.476	0.056	0.056	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.010	0.008	12.508	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.852	-0.939	11.158	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.814	0.901	10.473	0.402	0.402	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.011	-0.013	8.142	-0.315	-0.315	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.009	0.018	6.767	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.042	0.030	3.310	0.550	0.987	0.024	-0.161	-0.300	0.000
47	A	53	VAL	0	-0.077	-0.038	1.912	-8.846	-11.143	8.073	-3.323	-2.454	-0.043
48	A	54	LYS	1	0.817	0.921	3.350	0.374	0.789	0.016	-0.106	-0.324	0.000
49	A	55	LEU	0	0.008	0.012	5.100	0.243	0.284	-0.001	-0.002	-0.038	0.000
50	A	56	TRP	0	0.002	-0.009	8.144	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.008	-0.002	11.068	0.154	0.154	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.011	0.002	13.946	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.002	0.008	17.676	0.055	0.055	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.053	0.016	19.538	0.011	0.011	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.025	-0.011	21.132	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.827	0.897	23.292	0.314	0.314	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.788	-0.869	25.255	-0.253	-0.253	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.790	0.894	25.523	0.145	0.145	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.005	-0.010	19.102	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.017	-0.019	23.875	0.028	0.028	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.059	0.018	23.491	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.029	0.011	22.741	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.726	-0.828	19.411	-0.281	-0.281	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.014	0.009	18.728	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.808	-0.906	19.649	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.061	-0.018	14.975	0.022	0.022	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.013	-0.011	14.334	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.812	0.897	15.465	0.088	0.088	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.903	0.960	14.605	0.028	0.028	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.061	-0.037	7.203	0.054	0.054	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.002	0.010	12.153	0.081	0.081	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.801	-0.914	14.196	0.151	0.151	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.037	-0.023	11.983	0.039	0.039	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.001	0.015	11.380	0.148	0.148	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.021	-0.007	8.934	0.138	0.138	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.809	-0.909	8.791	0.030	0.030	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.005	-0.015	10.978	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.004	-0.001	13.683	0.058	0.058	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.024	0.022	15.476	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.036	-0.023	18.577	0.010	0.010	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.009	-0.001	21.139	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.017	0.010	24.649	0.010	0.010	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.824	-0.894	27.870	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.004	0.001	31.680	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.057	0.035	29.572	0.007	0.007	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.762	-0.889	28.069	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.059	-0.031	30.762	0.003	0.003	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.821	0.896	32.152	0.153	0.153	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.038	-0.017	26.017	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.838	-0.895	29.266	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.042	-0.021	25.191	0.003	0.003	0.000	0.000	0.000	0.000
92	A	98	ASN	0	0.016	0.004	26.276	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.030	0.011	20.359	0.006	0.006	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.010	-0.019	24.305	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.020	-0.003	26.871	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.022	0.013	18.953	0.005	0.005	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.048	-0.033	21.098	0.008	0.008	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.884	-0.945	24.097	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.852	-0.911	24.125	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	106	TYR	0	-0.064	-0.040	19.447	0.010	0.010	0.000	0.000	0.000	0.000
101	A	107	GLY	0	-0.021	-0.004	24.248	0.006	0.006	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.061	-0.048	22.399	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	MET	0	0.027	0.015	26.501	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.042	-0.023	25.282	0.003	0.003	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.001	0.015	28.158	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	ASN	0	-0.018	-0.024	31.301	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.772	-0.853	33.431	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.036	-0.045	33.698	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.017	0.011	31.835	0.008	0.008	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.043	-0.027	34.624	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.817	0.898	36.852	0.117	0.117	0.000	0.000	0.000	0.000
112	A	118	ASN	0	0.025	0.023	38.517	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.009	0.001	41.246	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.023	-0.011	41.066	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.052	0.009	37.530	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.818	0.923	35.137	0.106	0.106	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.048	-0.047	32.079	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.012	0.024	37.023	0.007	0.007	0.000	0.000	0.000	0.000
119	A	125	HIS	0	0.043	0.012	36.397	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.020	-0.012	37.497	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.902	0.940	34.421	0.127	0.127	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.822	-0.876	32.922	-0.167	-0.167	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.016	0.019	32.901	0.009	0.009	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.009	-0.013	32.102	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.002	0.011	31.028	0.010	0.010	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.007	-0.020	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.757	-0.857	33.374	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.030	0.030	31.006	0.006	0.006	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.016	-0.016	26.776	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.021	0.001	27.996	0.009	0.009	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.009	-0.014	25.396	0.015	0.015	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.935	0.954	26.838	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.807	-0.888	23.329	0.030	0.030	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.001	0.006	22.006	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.059	-0.018	23.839	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.799	0.879	19.924	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.003	0.002	23.381	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.026	-0.021	24.720	0.011	0.011	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.054	0.023	28.240	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.899	0.942	30.703	0.010	0.010	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.043	0.034	33.008	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	162	GLN	0	-0.021	-0.005	32.780	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	ALA	0	-0.007	-0.003	32.873	0.001	0.001	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.016	-0.009	25.680	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.031	-0.007	30.371	0.002	0.002	0.000	0.000	0.000	0.000
146	A	166	PHE	0	-0.001	0.002	26.960	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	167	VAL	0	0.005	0.002	28.557	0.010	0.010	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.022	-0.033	26.305	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	169	PRO	0	0.005	0.007	27.347	0.010	0.010	0.000	0.000	0.000	0.000
150	A	170	PHE	0	-0.003	-0.003	28.830	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.043	0.025	29.054	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.004	0.029	29.205	0.014	0.014	0.000	0.000	0.000	0.000
153	A	173	THR	0	-0.037	-0.045	29.824	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.041	-0.015	24.932	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.005	-0.009	29.266	0.013	0.013	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.052	-0.039	26.600	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.019	0.004	28.715	0.009	0.009	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.927	0.972	27.165	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	179	PRO	0	0.023	0.004	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	180	ALA	0	-0.002	0.016	23.730	0.010	0.010	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.049	-0.037	24.047	0.012	0.012	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.031	0.026	24.446	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	183	VAL	0	-0.020	-0.023	22.117	0.013	0.013	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.001	0.012	23.717	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.014	-0.005	27.131	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	186	THR	0	0.009	-0.032	30.490	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.029	0.022	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	188	SER	0	-0.096	-0.083	34.747	0.001	0.001	0.000	0.000	0.000	0.000
169	A	189	VAL	0	0.001	-0.007	37.398	0.002	0.002	0.000	0.000	0.000	0.000
170	A	190	CYS	0	-0.056	-0.011	35.224	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	191	PHE	0	-0.013	0.010	37.342	0.005	0.005	0.000	0.000	0.000	0.000
172	A	192	PRO	0	0.053	0.016	35.697	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.050	0.039	36.382	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	ASN	0	-0.021	-0.016	34.816	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.895	0.962	33.120	0.071	0.071	0.000	0.000	0.000	0.000
176	A	196	PRO	0	0.022	0.005	28.860	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	197	ILE	0	-0.006	-0.003	26.804	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	198	LEU	0	-0.004	-0.004	20.044	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	199	ALA	0	-0.002	0.004	22.838	0.022	0.022	0.000	0.000	0.000	0.000
180	A	200	PHE	0	0.021	-0.006	18.636	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	201	TYR	0	0.029	-0.012	18.235	0.006	0.006	0.000	0.000	0.000	0.000
182	A	202	HIS	0	0.028	0.011	16.153	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.012	0.011	18.392	0.039	0.039	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.885	0.944	20.144	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	205	ASN	0	-0.020	-0.023	19.150	0.030	0.030	0.000	0.000	0.000	0.000
186	A	206	GLN	0	-0.063	-0.012	16.318	0.021	0.021	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.060	0.035	15.628	0.002	0.002	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.074	-0.062	14.055	0.041	0.041	0.000	0.000	0.000	0.000
189	A	209	GLY	0	0.112	0.087	12.646	0.044	0.044	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.768	0.885	12.959	-0.167	-0.167	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.000	0.004	14.090	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.031	-0.018	16.493	0.033	0.033	0.000	0.000	0.000	0.000
193	A	213	VAL	0	0.026	0.019	18.012	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	214	LEU	0	0.020	-0.002	20.635	0.025	0.025	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.029	0.027	22.604	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	216	SER	0	0.051	-0.018	24.385	0.000	0.000	0.000	0.000	0.000	0.000
197	A	217	CYS	0	-0.027	-0.003	22.059	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	218	HIS	0	0.009	0.000	22.427	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	219	MET	0	0.001	0.040	22.865	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	220	PHE	0	0.062	0.015	18.106	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.012	-0.012	20.274	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.793	-0.911	21.495	-0.423	-0.423	0.000	0.000	0.000	0.000
203	A	223	GLN	0	-0.018	-0.002	23.802	0.023	0.023	0.000	0.000	0.000	0.000
204	A	224	TYR	0	-0.061	-0.077	25.635	0.024	0.024	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.034	0.006	18.803	0.014	0.014	0.000	0.000	0.000	0.000
206	A	226	ASP	-1	-0.790	-0.884	22.774	-0.310	-0.310	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.846	0.952	24.832	0.209	0.209	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.743	-0.862	27.985	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.794	-0.881	25.819	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	230	ASN	0	-0.030	-0.020	23.790	0.014	0.014	0.000	0.000	0.000	0.000
211	A	231	SER	0	0.005	0.007	20.891	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.945	0.962	20.155	0.109	0.109	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.001	0.009	20.992	0.006	0.006	0.000	0.000	0.000	0.000
214	A	234	MET	0	-0.040	-0.008	15.695	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.912	-0.967	16.230	-0.316	-0.316	0.000	0.000	0.000	0.000
216	A	236	VAL	0	0.039	0.019	15.935	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.021	-0.013	15.824	0.024	0.024	0.000	0.000	0.000	0.000
218	A	238	PHE	0	-0.015	-0.027	10.831	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	239	GLN	0	-0.031	-0.026	11.837	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	240	TRP	0	0.015	0.006	13.635	0.103	0.103	0.000	0.000	0.000	0.000
221	A	241	LEU	0	-0.024	-0.010	11.440	0.063	0.063	0.000	0.000	0.000	0.000
222	A	242	THR	0	-0.022	0.006	6.504	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.067	-0.020	9.209	0.004	0.004	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.015	0.009	10.200	0.142	0.142	0.000	0.000	0.000	0.000
225	A	245	ASP	-1	-0.815	-0.903	12.851	0.078	0.078	0.000	0.000	0.000	0.000
226	A	246	ILE	0	-0.032	0.006	16.325	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	247	HIS	0	0.064	0.022	17.769	0.031	0.031	0.000	0.000	0.000	0.000
228	A	248	LEU	0	-0.071	-0.021	20.503	-0.011	-0.011	0.000	0.000	0.000	0.000

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