FMO DATABASE

FMODB ID: KG883

Calculation Name: 1CQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CQ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q85307

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:

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2564494.357374
FMO2-HF: Nuclear repulsion	2476675.989616
FMO2-HF: Total energy	-87818.367758
FMO2-MP2: Total energy	-88066.078003

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-9.808	-4.161	-0.051	-2.84	-2.756	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.043

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	3	SER	0	0.014	0.039	3.627	-6.143	-0.897	-0.056	-2.765	-2.425	-0.006
4	A	4	SER	0	0.091	0.037	5.754	-0.467	-0.436	-0.001	-0.001	-0.029	0.000
5	A	5	SER	0	0.058	0.022	8.652	0.038	0.038	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.110	-0.051	4.103	-0.144	-0.016	0.000	-0.023	-0.105	0.000
7	A	7	SER	0	-0.024	-0.011	3.606	-0.196	0.046	0.006	-0.051	-0.197	0.000
8	A	8	CYS	0	0.065	0.039	5.648	0.293	0.293	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.017	-0.013	7.079	-0.655	-0.655	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.959	-0.980	5.334	-2.296	-2.296	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.987	-0.998	9.187	-0.366	-0.366	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.925	-0.968	11.799	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.072	-0.044	15.221	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.889	0.956	13.841	0.381	0.381	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.025	-0.035	14.799	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.004	0.013	10.407	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.016	0.009	15.225	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.007	-0.013	18.549	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.093	0.045	20.101	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.820	-0.882	22.783	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.064	0.031	24.747	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.051	-0.022	28.051	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.045	0.015	30.387	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.917	0.968	33.681	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.050	0.029	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.070	-0.028	39.675	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.912	0.950	41.960	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.060	-0.034	45.108	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.919	-0.965	48.898	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.104	-0.059	51.223	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.004	0.015	46.421	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.024	-0.015	48.562	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.001	-0.015	45.548	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.021	-0.001	41.894	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.959	-0.974	40.007	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.820	0.917	38.391	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.020	-0.005	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	-1	-0.743	-0.842	30.827	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.179	-0.109	33.012	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.083	-0.069	33.342	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.077	0.047	28.241	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.069	-0.028	31.180	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.908	-0.959	25.635	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.020	-0.006	30.117	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.026	0.002	27.976	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.815	-0.890	30.581	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.072	-0.066	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.923	-0.931	29.738	0.044	0.044	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.951	-0.977	30.852	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.983	-0.992	33.864	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.114	-0.072	34.702	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.918	-0.940	35.800	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.918	-0.962	35.439	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.018	0.023	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.048	-0.017	35.943	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.874	0.907	38.209	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.006	0.012	36.554	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.881	-0.956	30.983	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.008	0.000	29.128	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.001	-0.008	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.045	-0.029	27.065	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.105	-0.084	30.037	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.010	-0.012	25.180	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.042	-0.042	31.560	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.007	-0.021	31.101	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.053	-0.008	33.882	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.075	0.021	35.825	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.007	0.006	37.371	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.010	-0.010	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.032	39.205	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.039	0.025	38.423	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.080	-0.029	33.477	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.823	-0.888	35.282	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.012	-0.029	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.025	0.013	32.930	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.012	-0.004	28.209	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.065	0.047	30.103	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.894	0.955	27.934	0.027	0.027	0.000	0.000	0.000	0.000
79	A	79	CYS	-1	-0.740	-0.856	26.029	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.139	-0.064	20.633	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.957	0.980	19.646	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.052	0.060	20.801	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.132	-0.089	18.519	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.120	-0.061	20.314	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.096	0.051	22.105	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.033	-0.011	25.848	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.682	-0.881	27.628	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.016	-0.001	31.142	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.050	0.030	33.499	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.942	-0.985	37.240	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.017	0.032	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.023	-0.010	42.850	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.042	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.018	0.013	36.202	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.081	-0.049	33.494	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.063	0.037	30.973	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.852	0.920	24.100	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.018	0.024	25.798	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.001	-0.002	20.869	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.056	0.025	18.547	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.067	-0.040	14.312	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.020	0.003	13.667	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.022	-0.029	8.779	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.024	-0.004	7.739	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.042	-0.034	8.688	0.035	0.035	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.038	-0.013	10.207	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.929	0.971	11.599	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.917	-0.968	11.503	0.511	0.511	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.024	0.027	11.844	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.015	0.000	12.489	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.009	0.009	12.798	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.013	0.017	14.711	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.001	0.001	17.762	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	ARG	1	1.029	1.016	19.621	0.165	0.165	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.924	-0.974	21.776	-0.148	-0.148	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.900	-0.961	21.987	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.021	0.010	21.390	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.059	-0.037	23.366	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.086	-0.040	26.756	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	MET	0	0.015	0.031	22.618	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.038	-0.018	24.790	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.871	0.934	27.942	0.069	0.069	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.964	-0.982	30.032	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	CYS	-1	-0.938	-0.938	27.642	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.866	-0.927	29.783	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.000	-0.003	30.896	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.070	-0.012	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.023	-0.011	34.704	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.026	-0.022	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.027	0.026	38.105	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.953	0.966	40.702	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.008	0.005	42.525	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.023	0.012	41.833	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.969	-0.999	43.899	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.867	-0.930	40.236	0.029	0.029	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.842	-0.921	43.026	0.024	0.024	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.789	0.929	35.798	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.915	-0.943	38.158	0.036	0.036	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.047	34.212	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.089	-0.038	31.364	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.051	0.028	29.294	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.844	0.929	22.474	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.026	-0.022	25.989	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.040	-0.026	20.638	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.006	0.007	19.988	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.031	0.020	20.721	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.044	-0.011	15.951	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.039	0.023	17.731	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.065	0.004	17.121	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.092	-0.061	16.457	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.041	0.039	18.582	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.031	-0.008	21.616	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.032	0.026	24.729	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.857	0.932	25.240	0.066	0.066	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.927	0.949	29.780	0.022	0.022	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.039	-0.015	27.239	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.039	-0.022	30.123	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.037	-0.012	31.521	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.929	-0.980	31.265	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-1.008	-0.976	33.843	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.024	-0.004	29.442	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.073	-0.046	33.310	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.130	0.075	35.306	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.128	-0.078	37.740	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.079	0.034	39.004	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.111	-0.050	40.790	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.039	0.019	41.976	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.849	-0.919	44.288	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.013	-0.010	46.840	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.933	0.979	49.020	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.021	-0.037	44.646	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.020	0.009	42.959	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.881	0.955	45.317	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.022	-0.013	43.306	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.003	0.005	37.845	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.962	-0.983	37.920	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.016	0.013	32.591	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.014	-0.012	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.035	0.021	28.492	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.729	0.848	24.253	0.052	0.052	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.112	0.046	23.906	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.009	-0.009	22.366	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.766	-0.867	16.265	-0.279	-0.279	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.048	-0.005	15.588	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.147	-0.061	12.367	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.777	0.867	14.383	0.353	0.353	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.815	-0.887	16.871	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.059	-0.015	19.193	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.018	-0.020	21.595	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.923	-0.978	23.668	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.039	-0.027	20.670	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.779	-0.868	21.928	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.031	0.018	25.618	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.765	0.855	28.098	0.021	0.021	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.655	-0.784	30.718	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.058	-0.058	33.056	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.001	0.017	35.641	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.930	0.969	38.737	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.006	0.019	41.337	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.062	-0.053	44.008	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.921	-0.973	46.505	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.011	-0.004	48.208	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.098	-0.043	49.020	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.046	0.019	44.374	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.046	-0.028	43.147	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.874	-0.952	40.010	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-1.000	-0.974	40.375	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.045	0.027	36.541	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.058	-0.052	36.115	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.922	-0.954	32.348	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.770	-0.893	32.029	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.068	-0.041	28.147	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.101	-0.067	29.852	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.002	0.037	32.563	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.016	0.006	29.380	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.031	-0.036	31.194	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.080	0.010	26.050	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.059	-0.016	27.228	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.838	0.916	28.273	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.038	0.010	26.465	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.015	-0.002	27.582	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.018	-0.011	24.082	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	CYS	-1	-0.657	-0.824	26.091	0.051	0.051	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.178	-0.092	26.221	0.009	0.009	0.000	0.000	0.000	0.000

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