FMO DATABASE

FMODB ID: G5721

Calculation Name: 5GMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q99JX3

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2465503.198799
FMO2-HF: Nuclear repulsion	2380553.043203
FMO2-HF: Total energy	-84950.155596
FMO2-MP2: Total energy	-85199.550266

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:-14:SER)

Summations of interaction energy for fragment #1(A:-14: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.
-10.561	-5.966	2.276	-3.134	-3.737	0.027

Interaction energy analysis for fragmet #1(A:-14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.006

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	-12	SER	0	-0.031	-0.001	2.282	-8.224	-3.778	2.271	-3.039	-3.678	0.026
4	A	-11	LEU	0	0.010	0.008	4.034	-2.769	-2.620	0.005	-0.095	-0.059	0.001
5	A	-10	TYR	0	0.010	0.011	6.005	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	-9	LYS	1	0.969	0.972	5.592	0.219	0.219	0.000	0.000	0.000	0.000
7	A	-8	LYS	1	0.967	0.977	7.699	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	-7	ALA	0	-0.001	0.001	10.607	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	-6	GLY	0	0.005	0.017	14.239	0.038	0.038	0.000	0.000	0.000	0.000
10	A	-5	PHE	0	0.011	-0.007	15.743	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	-4	LEU	0	-0.005	0.001	20.318	0.011	0.011	0.000	0.000	0.000	0.000
12	A	-3	VAL	0	0.028	0.017	21.945	0.001	0.001	0.000	0.000	0.000	0.000
13	A	-2	PRO	0	0.001	0.003	24.813	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	-1	ARG	1	0.865	0.900	27.229	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	0	GLY	0	0.046	0.040	28.867	0.005	0.005	0.000	0.000	0.000	0.000
16	A	1	SER	0	0.002	0.004	24.881	0.003	0.003	0.000	0.000	0.000	0.000
17	A	2	GLY	0	0.102	0.069	24.665	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	3	SER	0	-0.111	-0.065	24.481	0.010	0.010	0.000	0.000	0.000	0.000
19	A	4	SER	0	0.015	0.029	26.304	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	5	GLN	0	-0.072	-0.036	28.917	0.002	0.002	0.000	0.000	0.000	0.000
21	A	6	SER	0	0.068	0.014	31.426	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	7	VAL	0	-0.020	0.002	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	8	GLU	-1	-0.891	-0.962	36.594	0.050	0.050	0.000	0.000	0.000	0.000
24	A	9	ILE	0	-0.052	-0.011	39.259	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	10	PRO	0	0.036	0.030	41.978	0.001	0.001	0.000	0.000	0.000	0.000
26	A	11	GLY	0	-0.002	-0.016	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	12	GLY	0	-0.049	-0.038	42.572	0.001	0.001	0.000	0.000	0.000	0.000
28	A	13	GLY	0	-0.041	-0.012	41.245	0.003	0.003	0.000	0.000	0.000	0.000
29	A	14	THR	0	0.032	0.000	36.169	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	15	GLU	-1	-0.897	-0.937	38.929	0.058	0.058	0.000	0.000	0.000	0.000
31	A	16	GLY	0	0.013	0.005	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	17	TYR	0	-0.022	-0.020	43.915	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	HIS	0	-0.017	-0.013	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	19	VAL	0	-0.016	-0.012	43.091	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	20	LEU	0	0.045	0.025	42.086	0.000	0.000	0.000	0.000	0.000	0.000
36	A	21	ARG	1	0.910	0.946	44.869	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	22	VAL	0	0.020	0.020	47.425	0.000	0.000	0.000	0.000	0.000	0.000
38	A	23	GLN	0	0.005	-0.001	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	24	GLU	-1	-0.842	-0.914	52.600	0.013	0.013	0.000	0.000	0.000	0.000
40	A	25	ASN	0	-0.047	-0.030	54.263	0.000	0.000	0.000	0.000	0.000	0.000
41	A	26	SER	0	0.031	0.015	53.408	0.000	0.000	0.000	0.000	0.000	0.000
42	A	27	PRO	0	-0.055	-0.036	55.741	0.000	0.000	0.000	0.000	0.000	0.000
43	A	28	GLY	0	0.046	0.012	52.183	0.000	0.000	0.000	0.000	0.000	0.000
44	A	29	HIS	0	0.018	0.006	51.052	0.001	0.001	0.000	0.000	0.000	0.000
45	A	30	ARG	1	0.847	0.919	51.803	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	31	ALA	0	-0.040	-0.006	51.998	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	32	GLY	0	-0.020	-0.006	49.018	0.001	0.001	0.000	0.000	0.000	0.000
48	A	33	LEU	0	-0.063	-0.027	46.894	0.001	0.001	0.000	0.000	0.000	0.000
49	A	34	GLU	-1	-0.765	-0.886	41.007	0.023	0.023	0.000	0.000	0.000	0.000
50	A	35	PRO	0	0.008	-0.003	43.072	0.002	0.002	0.000	0.000	0.000	0.000
51	A	36	PHE	0	0.009	0.008	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	37	PHE	0	0.041	0.008	34.838	0.003	0.003	0.000	0.000	0.000	0.000
53	A	38	ASP	-1	-0.747	-0.821	39.199	0.031	0.031	0.000	0.000	0.000	0.000
54	A	39	PHE	0	0.034	0.006	38.161	0.001	0.001	0.000	0.000	0.000	0.000
55	A	40	ILE	0	-0.020	-0.004	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	41	VAL	0	0.007	0.008	43.054	0.002	0.002	0.000	0.000	0.000	0.000
57	A	42	SER	0	0.043	-0.011	45.979	0.001	0.001	0.000	0.000	0.000	0.000
58	A	43	ILE	0	0.021	0.035	49.479	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.014	-0.027	52.991	0.000	0.000	0.000	0.000	0.000	0.000
60	A	45	GLY	0	0.008	0.009	52.697	0.000	0.000	0.000	0.000	0.000	0.000
61	A	46	SER	0	-0.028	-0.004	52.516	0.001	0.001	0.000	0.000	0.000	0.000
62	A	47	ARG	1	0.794	0.899	42.876	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	48	LEU	0	-0.057	-0.034	47.890	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	49	ASN	0	-0.007	-0.012	45.233	0.002	0.002	0.000	0.000	0.000	0.000
65	A	50	LYN	0	-0.130	-0.057	47.037	0.000	0.000	0.000	0.000	0.000	0.000
66	A	51	ASP	-1	-0.844	-0.891	47.241	0.042	0.042	0.000	0.000	0.000	0.000
67	A	52	ASN	0	0.105	0.043	49.246	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	53	ASP	-1	-0.730	-0.845	53.045	0.029	0.029	0.000	0.000	0.000	0.000
69	A	54	THR	0	-0.032	-0.032	54.038	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	55	LEU	0	0.011	0.006	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	56	LYS	1	0.861	0.911	54.537	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	57	ASP	-1	-0.812	-0.907	56.910	0.024	0.024	0.000	0.000	0.000	0.000
73	A	58	LEU	0	-0.041	-0.022	55.858	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	59	LEU	0	-0.011	-0.002	54.522	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	60	LYS	1	0.870	0.931	58.912	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	61	ALA	0	-0.023	-0.011	62.051	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	62	ASN	0	-0.084	-0.052	60.831	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	63	VAL	0	0.010	0.016	62.558	0.000	0.000	0.000	0.000	0.000	0.000
79	A	64	GLU	-1	-0.708	-0.815	63.733	0.015	0.015	0.000	0.000	0.000	0.000
80	A	65	LYS	1	0.850	0.923	63.221	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	66	PRO	0	0.010	0.005	59.501	0.001	0.001	0.000	0.000	0.000	0.000
82	A	67	VAL	0	-0.056	-0.035	55.736	0.000	0.000	0.000	0.000	0.000	0.000
83	A	68	LYS	1	0.847	0.913	52.207	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	69	MET	0	-0.019	-0.009	50.032	0.001	0.001	0.000	0.000	0.000	0.000
85	A	70	LEU	0	-0.027	-0.011	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	71	ILE	0	-0.017	-0.015	43.771	0.001	0.001	0.000	0.000	0.000	0.000
87	A	72	TYR	0	0.039	0.014	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	73	SER	0	0.043	0.026	39.007	0.000	0.000	0.000	0.000	0.000	0.000
89	A	74	SER	0	0.029	0.001	34.679	0.000	0.000	0.000	0.000	0.000	0.000
90	A	75	LYS	1	0.764	0.887	33.866	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	76	THR	0	-0.004	-0.021	34.175	0.000	0.000	0.000	0.000	0.000	0.000
92	A	77	LEU	0	-0.001	0.017	30.877	0.000	0.000	0.000	0.000	0.000	0.000
93	A	78	GLH	0	-0.053	-0.058	35.630	0.000	0.000	0.000	0.000	0.000	0.000
94	A	79	LEU	0	0.002	0.000	39.094	0.000	0.000	0.000	0.000	0.000	0.000
95	A	80	ARG	1	0.796	0.866	42.579	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	81	GLU	-1	-0.831	-0.903	45.652	0.026	0.026	0.000	0.000	0.000	0.000
97	A	82	ALA	0	0.015	0.019	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	83	SER	0	-0.011	-0.010	51.114	0.001	0.001	0.000	0.000	0.000	0.000
99	A	84	VAL	0	0.011	-0.004	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	85	THR	0	-0.009	0.002	55.760	0.000	0.000	0.000	0.000	0.000	0.000
101	A	86	PRO	0	-0.038	-0.008	57.874	0.000	0.000	0.000	0.000	0.000	0.000
102	A	87	SER	0	-0.022	-0.045	59.445	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	88	ASN	0	-0.072	-0.061	61.710	0.001	0.001	0.000	0.000	0.000	0.000
104	A	89	LEU	0	-0.035	-0.011	64.364	0.000	0.000	0.000	0.000	0.000	0.000
105	A	90	TRP	0	-0.081	0.009	56.384	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	91	GLY	0	0.027	0.002	61.957	0.000	0.000	0.000	0.000	0.000	0.000
107	A	92	GLY	0	-0.019	-0.010	58.903	0.000	0.000	0.000	0.000	0.000	0.000
108	A	93	GLN	0	0.000	0.002	56.779	0.001	0.001	0.000	0.000	0.000	0.000
109	A	94	GLY	0	0.033	0.017	57.196	0.001	0.001	0.000	0.000	0.000	0.000
110	A	95	LEU	0	0.004	0.003	58.234	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	96	LEU	0	0.049	0.011	52.899	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	97	GLY	0	0.037	0.009	54.781	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	98	VAL	0	-0.042	-0.026	48.926	0.000	0.000	0.000	0.000	0.000	0.000
114	A	99	SER	0	-0.034	0.007	48.599	0.001	0.001	0.000	0.000	0.000	0.000
115	A	100	ILE	0	-0.019	-0.019	46.795	0.000	0.000	0.000	0.000	0.000	0.000
116	A	101	ARG	1	0.989	0.995	40.573	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	102	PHE	0	0.016	0.032	44.114	0.000	0.000	0.000	0.000	0.000	0.000
118	A	103	CYS	0	0.015	0.009	38.934	0.001	0.001	0.000	0.000	0.000	0.000
119	A	104	SER	0	0.066	0.039	36.164	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	105	PHE	0	-0.022	-0.017	36.460	0.000	0.000	0.000	0.000	0.000	0.000
121	A	106	ASP	-1	-0.962	-0.991	31.850	0.085	0.085	0.000	0.000	0.000	0.000
122	A	107	GLY	0	0.041	0.029	30.376	0.003	0.003	0.000	0.000	0.000	0.000
123	A	108	ALA	0	0.036	0.017	31.032	0.001	0.001	0.000	0.000	0.000	0.000
124	A	109	ASN	0	-0.066	-0.039	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	110	GLU	-1	-0.970	-0.991	25.916	0.101	0.101	0.000	0.000	0.000	0.000
126	A	111	ASN	0	-0.019	0.012	29.183	0.005	0.005	0.000	0.000	0.000	0.000
127	A	112	VAL	0	-0.036	-0.022	30.862	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	113	TRP	0	0.007	-0.002	30.005	0.001	0.001	0.000	0.000	0.000	0.000
129	A	114	HIS	0	-0.023	-0.003	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	115	VAL	0	0.015	0.005	33.130	0.002	0.002	0.000	0.000	0.000	0.000
131	A	116	LEU	0	-0.038	0.001	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	117	GLU	-1	-0.825	-0.902	33.806	0.027	0.027	0.000	0.000	0.000	0.000
133	A	118	VAL	0	-0.013	-0.026	36.689	0.003	0.003	0.000	0.000	0.000	0.000
134	A	119	GLU	-1	-0.843	-0.912	39.717	0.019	0.019	0.000	0.000	0.000	0.000
135	A	120	SER	0	0.014	-0.001	42.055	0.000	0.000	0.000	0.000	0.000	0.000
136	A	121	ASN	0	-0.071	-0.046	45.818	0.001	0.001	0.000	0.000	0.000	0.000
137	A	122	SER	0	0.040	0.036	42.872	0.001	0.001	0.000	0.000	0.000	0.000
138	A	123	PRO	0	0.010	-0.005	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	124	ALA	0	0.046	0.014	41.194	0.000	0.000	0.000	0.000	0.000	0.000
140	A	125	ALA	0	-0.011	0.003	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	126	LEU	0	-0.048	-0.022	45.537	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	127	ALA	0	-0.003	0.018	45.488	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	128	GLY	0	-0.033	-0.016	46.893	0.000	0.000	0.000	0.000	0.000	0.000
144	A	129	LEU	0	-0.023	-0.002	40.184	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	130	ARG	1	0.811	0.884	42.184	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	131	PRO	0	0.027	0.014	38.587	0.002	0.002	0.000	0.000	0.000	0.000
147	A	132	HIS	0	0.012	0.020	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	133	SER	0	0.000	-0.006	36.526	0.000	0.000	0.000	0.000	0.000	0.000
149	A	134	ASP	-1	-0.729	-0.820	39.028	0.024	0.024	0.000	0.000	0.000	0.000
150	A	135	TYR	0	-0.005	-0.013	32.362	0.000	0.000	0.000	0.000	0.000	0.000
151	A	136	ILE	0	-0.022	-0.007	36.321	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	137	ILE	0	0.012	-0.010	35.753	0.004	0.004	0.000	0.000	0.000	0.000
153	A	138	GLY	0	0.038	0.020	37.432	0.002	0.002	0.000	0.000	0.000	0.000
154	A	139	ALA	0	0.012	0.023	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	140	ASP	-1	-0.877	-0.908	42.198	0.039	0.039	0.000	0.000	0.000	0.000
156	A	141	THR	0	-0.015	-0.016	40.467	0.000	0.000	0.000	0.000	0.000	0.000
157	A	142	VAL	0	0.005	0.004	43.771	0.000	0.000	0.000	0.000	0.000	0.000
158	A	143	MET	0	-0.054	-0.011	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	144	ASN	0	-0.019	-0.035	40.905	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	145	GLU	-1	-0.838	-0.908	38.952	0.063	0.063	0.000	0.000	0.000	0.000
161	A	146	SER	0	-0.054	-0.043	35.556	0.006	0.006	0.000	0.000	0.000	0.000
162	A	147	GLU	-1	-0.898	-0.944	33.076	0.071	0.071	0.000	0.000	0.000	0.000
163	A	148	ASP	-1	-0.959	-0.972	30.053	0.104	0.104	0.000	0.000	0.000	0.000
164	A	149	LEU	0	-0.013	-0.008	33.046	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	150	PHE	0	0.037	-0.029	30.280	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	151	SER	0	-0.031	0.013	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	152	LEU	0	0.052	0.032	36.219	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	153	ILE	0	-0.108	-0.054	36.233	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	154	GLU	-1	-0.802	-0.905	37.402	0.063	0.063	0.000	0.000	0.000	0.000
170	A	155	THR	0	-0.033	-0.006	40.467	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	156	HIS	0	-0.073	-0.049	42.853	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	157	GLU	-1	-0.829	-0.907	42.483	0.042	0.042	0.000	0.000	0.000	0.000
173	A	158	ALA	0	-0.012	-0.018	45.358	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	159	LYS	1	0.776	0.893	47.779	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	160	PRO	0	0.029	0.015	47.727	0.001	0.001	0.000	0.000	0.000	0.000
176	A	161	LEU	0	0.036	0.022	41.523	0.001	0.001	0.000	0.000	0.000	0.000
177	A	162	LYS	1	0.928	0.989	45.947	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	163	LEU	0	0.010	0.007	40.299	0.003	0.003	0.000	0.000	0.000	0.000
179	A	164	TYR	0	-0.035	-0.060	41.369	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	165	VAL	0	-0.023	-0.017	40.487	0.002	0.002	0.000	0.000	0.000	0.000
181	A	166	TYR	0	-0.037	-0.056	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	167	ASN	0	-0.013	-0.021	39.842	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	168	THR	0	0.000	-0.026	36.707	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	169	ASP	-1	-0.965	-0.949	40.147	0.008	0.008	0.000	0.000	0.000	0.000
185	A	170	THR	0	-0.061	-0.042	43.410	0.000	0.000	0.000	0.000	0.000	0.000
186	A	171	ASP	-1	-0.847	-0.886	41.056	0.018	0.018	0.000	0.000	0.000	0.000
187	A	172	ASN	0	-0.018	-0.030	43.305	0.003	0.003	0.000	0.000	0.000	0.000
188	A	173	CYS	0	-0.026	0.018	42.867	0.001	0.001	0.000	0.000	0.000	0.000
189	A	174	ARG	1	0.753	0.849	43.511	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	175	GLU	-1	-0.908	-0.947	45.315	0.031	0.031	0.000	0.000	0.000	0.000
191	A	176	VAL	0	-0.060	-0.027	44.575	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	177	ILE	0	-0.018	-0.021	46.203	0.002	0.002	0.000	0.000	0.000	0.000
193	A	178	ILE	0	0.033	0.009	42.090	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	179	THR	0	-0.012	-0.017	46.227	0.001	0.001	0.000	0.000	0.000	0.000
195	A	180	PRO	0	-0.024	0.004	42.261	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	181	ASN	0	0.057	0.025	43.738	0.000	0.000	0.000	0.000	0.000	0.000
197	A	182	SER	0	-0.005	-0.009	40.895	0.000	0.000	0.000	0.000	0.000	0.000
198	A	183	ALA	0	-0.066	-0.028	42.493	0.000	0.000	0.000	0.000	0.000	0.000
199	A	184	TRP	0	-0.087	-0.038	41.111	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	185	GLY	0	-0.028	-0.005	44.771	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	186	GLY	0	0.022	-0.003	41.736	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	187	GLH	0	-0.073	-0.045	34.692	0.003	0.003	0.000	0.000	0.000	0.000
203	A	188	GLY	0	0.000	-0.002	37.040	0.000	0.000	0.000	0.000	0.000	0.000
204	A	189	SER	0	0.093	0.032	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	190	LEU	0	0.009	-0.002	37.960	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	191	GLY	0	0.032	0.020	39.471	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	192	CYS	0	-0.047	-0.030	36.631	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	193	GLY	0	0.043	0.048	33.478	0.004	0.004	0.000	0.000	0.000	0.000
209	A	194	ILE	0	-0.053	-0.043	30.612	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	195	GLY	0	0.012	0.014	28.403	0.003	0.003	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.023	0.002	24.689	0.002	0.002	0.000	0.000	0.000	0.000
212	A	197	GLY	0	0.071	0.032	24.267	0.007	0.007	0.000	0.000	0.000	0.000
213	A	198	TYR	0	-0.007	-0.032	21.612	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	199	LEU	0	-0.067	-0.021	21.997	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	200	HIS	0	-0.072	-0.030	25.751	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	201	ARG	1	0.882	0.936	26.921	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	202	ILE	0	0.022	0.024	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	203	PRO	0	-0.007	0.006	32.819	0.001	0.001	0.000	0.000	0.000	0.000
219	A	204	THR	0	-0.034	-0.028	32.322	0.003	0.003	0.000	0.000	0.000	0.000
220	A	205	ARG	1	0.834	0.928	33.983	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	206	PRO	0	0.010	0.004	33.669	0.002	0.002	0.000	0.000	0.000	0.000
222	A	207	PHE	0	0.001	-0.008	34.342	0.001	0.001	0.000	0.000	0.000	0.000
223	A	208	GLU	-1	-0.782	-0.839	36.975	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:-14:SER)