FMO DATABASE

FMODB ID: 89KVY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2464934.030492
FMO2-HF: Nuclear repulsion	2379983.212183
FMO2-HF: Total energy	-84950.818309
FMO2-MP2: Total energy	-85200.137779

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.
-10.36	-7.029	4.084	-3.314	-4.101	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 : 0.027 / q_NPA : 0.014

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	-0.041	-0.021	2.136	-7.762	-4.621	4.071	-3.294	-3.918	0.026
4	A	-11	LEU	0	0.008	0.005	3.806	-2.920	-2.730	0.013	-0.020	-0.183	0.001
5	A	-10	TYR	0	0.015	0.020	5.962	-0.297	-0.297	0.000	0.000	0.000	0.000
6	A	-9	LYS	1	0.964	0.981	5.415	0.475	0.475	0.000	0.000	0.000	0.000
7	A	-8	LYS	1	0.980	0.985	7.466	-0.386	-0.386	0.000	0.000	0.000	0.000
8	A	-7	ALA	0	-0.007	-0.005	10.337	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	-6	GLY	0	0.007	0.014	13.869	0.046	0.046	0.000	0.000	0.000	0.000
10	A	-5	PHE	0	0.006	-0.009	15.618	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	-4	LEU	0	0.004	0.006	20.412	0.010	0.010	0.000	0.000	0.000	0.000
12	A	-3	VAL	0	0.038	0.018	22.118	0.003	0.003	0.000	0.000	0.000	0.000
13	A	-2	PRO	0	0.004	0.012	25.001	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	-1	ARG	1	0.840	0.887	27.713	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	0	GLY	0	0.063	0.047	29.191	0.006	0.006	0.000	0.000	0.000	0.000
16	A	1	SER	0	-0.010	-0.009	25.254	0.001	0.001	0.000	0.000	0.000	0.000
17	A	2	GLY	0	0.067	0.044	24.676	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	3	SER	0	-0.098	-0.057	24.641	0.013	0.013	0.000	0.000	0.000	0.000
19	A	4	SER	0	-0.013	0.012	26.273	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	5	GLN	0	-0.063	-0.025	28.875	0.002	0.002	0.000	0.000	0.000	0.000
21	A	6	SER	0	0.020	-0.014	31.493	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	7	VAL	0	-0.030	-0.007	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	8	GLU	-1	-0.898	-0.975	36.561	0.065	0.065	0.000	0.000	0.000	0.000
24	A	9	ILE	0	-0.052	0.005	39.082	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	10	PRO	0	0.013	0.001	42.102	0.000	0.000	0.000	0.000	0.000	0.000
26	A	11	GLY	0	0.016	-0.008	45.838	0.000	0.000	0.000	0.000	0.000	0.000
27	A	12	GLY	0	-0.014	0.002	42.660	0.000	0.000	0.000	0.000	0.000	0.000
28	A	13	GLY	0	-0.001	0.012	41.407	0.004	0.004	0.000	0.000	0.000	0.000
29	A	14	THR	0	0.025	-0.006	36.266	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	15	GLU	-1	-0.873	-0.934	38.929	0.073	0.073	0.000	0.000	0.000	0.000
31	A	16	GLY	0	0.019	0.003	41.600	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	17	TYR	0	-0.032	-0.022	43.802	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	HIS	0	-0.004	0.015	38.915	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	19	VAL	0	-0.011	-0.020	43.211	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	20	LEU	0	0.061	0.032	42.473	0.001	0.001	0.000	0.000	0.000	0.000
36	A	21	ARG	1	0.899	0.946	44.903	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	22	VAL	0	0.025	0.021	47.435	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	23	GLN	0	0.022	0.008	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	24	GLU	-1	-0.840	-0.915	52.870	0.022	0.022	0.000	0.000	0.000	0.000
40	A	25	ASN	0	-0.058	-0.032	53.942	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	26	SER	0	0.005	0.014	53.493	0.000	0.000	0.000	0.000	0.000	0.000
42	A	27	PRO	0	-0.067	-0.037	55.830	0.000	0.000	0.000	0.000	0.000	0.000
43	A	28	GLY	0	0.048	0.021	52.088	0.000	0.000	0.000	0.000	0.000	0.000
44	A	29	HIS	0	0.018	0.010	51.186	0.001	0.001	0.000	0.000	0.000	0.000
45	A	30	ARG	1	0.852	0.909	52.208	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	31	ALA	0	-0.033	-0.006	51.983	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	32	GLY	0	-0.012	0.007	49.278	0.001	0.001	0.000	0.000	0.000	0.000
48	A	33	LEU	0	-0.039	-0.020	46.707	0.002	0.002	0.000	0.000	0.000	0.000
49	A	34	GLU	-1	-0.757	-0.867	40.999	0.039	0.039	0.000	0.000	0.000	0.000
50	A	35	PRO	0	-0.007	-0.006	42.873	0.003	0.003	0.000	0.000	0.000	0.000
51	A	36	PHE	0	0.040	0.021	34.461	0.000	0.000	0.000	0.000	0.000	0.000
52	A	37	PHE	0	0.020	0.010	34.570	0.003	0.003	0.000	0.000	0.000	0.000
53	A	38	ASP	-1	-0.738	-0.813	39.078	0.046	0.046	0.000	0.000	0.000	0.000
54	A	39	PHE	0	0.033	0.008	38.342	0.000	0.000	0.000	0.000	0.000	0.000
55	A	40	ILE	0	-0.025	-0.012	43.079	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	41	VAL	0	0.011	0.018	43.425	0.002	0.002	0.000	0.000	0.000	0.000
57	A	42	SER	0	0.045	0.000	46.149	0.001	0.001	0.000	0.000	0.000	0.000
58	A	43	ILE	0	0.011	0.016	49.807	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.037	-0.041	53.378	0.000	0.000	0.000	0.000	0.000	0.000
60	A	45	GLY	0	0.015	0.017	52.975	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	46	SER	0	-0.019	-0.002	52.368	0.002	0.002	0.000	0.000	0.000	0.000
62	A	47	ARG	1	0.765	0.872	43.199	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	48	LEU	0	-0.042	-0.026	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	49	ASN	0	-0.041	-0.033	45.650	0.003	0.003	0.000	0.000	0.000	0.000
65	A	50	LYN	0	-0.091	-0.033	47.306	0.000	0.000	0.000	0.000	0.000	0.000
66	A	51	ASP	-1	-0.857	-0.911	47.381	0.052	0.052	0.000	0.000	0.000	0.000
67	A	52	ASN	0	0.064	0.036	49.351	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	53	ASP	-1	-0.717	-0.853	53.235	0.035	0.035	0.000	0.000	0.000	0.000
69	A	54	THR	0	-0.054	-0.033	54.657	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	55	LEU	0	0.029	0.016	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	56	LYS	1	0.854	0.914	54.997	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	57	ASP	-1	-0.835	-0.920	57.431	0.029	0.029	0.000	0.000	0.000	0.000
73	A	58	LEU	0	-0.007	-0.005	56.249	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	59	LEU	0	-0.003	0.008	54.861	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	60	LYS	1	0.875	0.926	59.247	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	61	ALA	0	-0.045	-0.022	62.424	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	62	ASN	0	-0.087	-0.063	60.970	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	63	VAL	0	0.010	0.011	62.867	0.000	0.000	0.000	0.000	0.000	0.000
79	A	64	GLU	-1	-0.713	-0.805	63.844	0.022	0.022	0.000	0.000	0.000	0.000
80	A	65	LYS	1	0.874	0.933	63.398	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	66	PRO	0	0.000	0.002	59.985	0.001	0.001	0.000	0.000	0.000	0.000
82	A	67	VAL	0	-0.044	-0.026	56.082	0.000	0.000	0.000	0.000	0.000	0.000
83	A	68	LYS	1	0.856	0.923	52.391	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	69	MET	0	-0.025	-0.019	50.545	0.001	0.001	0.000	0.000	0.000	0.000
85	A	70	LEU	0	-0.019	0.005	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	71	ILE	0	0.004	-0.006	43.983	0.001	0.001	0.000	0.000	0.000	0.000
87	A	72	TYR	0	0.057	0.031	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	73	SER	0	0.016	-0.006	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	74	SER	0	0.035	0.004	34.596	0.000	0.000	0.000	0.000	0.000	0.000
90	A	75	LYS	1	0.798	0.905	34.096	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	76	THR	0	-0.022	-0.023	34.559	0.001	0.001	0.000	0.000	0.000	0.000
92	A	77	LEU	0	0.003	0.019	30.704	0.001	0.001	0.000	0.000	0.000	0.000
93	A	78	GLH	0	-0.050	-0.049	35.418	0.001	0.001	0.000	0.000	0.000	0.000
94	A	79	LEU	0	-0.013	-0.007	38.908	0.000	0.000	0.000	0.000	0.000	0.000
95	A	80	ARG	1	0.794	0.868	42.479	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	81	GLU	-1	-0.827	-0.900	45.458	0.036	0.036	0.000	0.000	0.000	0.000
97	A	82	ALA	0	0.015	0.011	49.147	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	83	SER	0	-0.009	-0.010	51.139	0.000	0.000	0.000	0.000	0.000	0.000
99	A	84	VAL	0	0.007	0.006	54.004	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	85	THR	0	-0.010	-0.006	55.999	0.000	0.000	0.000	0.000	0.000	0.000
101	A	86	PRO	0	-0.035	-0.013	57.877	0.000	0.000	0.000	0.000	0.000	0.000
102	A	87	SER	0	-0.029	-0.045	59.612	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	88	ASN	0	-0.069	-0.064	61.690	0.001	0.001	0.000	0.000	0.000	0.000
104	A	89	LEU	0	-0.061	-0.015	64.380	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	90	TRP	0	-0.030	0.006	56.699	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	91	GLY	0	0.021	0.016	62.547	0.000	0.000	0.000	0.000	0.000	0.000
107	A	92	GLY	0	-0.015	-0.019	59.088	0.000	0.000	0.000	0.000	0.000	0.000
108	A	93	GLN	0	-0.031	-0.010	56.633	0.001	0.001	0.000	0.000	0.000	0.000
109	A	94	GLY	0	0.039	0.012	57.372	0.001	0.001	0.000	0.000	0.000	0.000
110	A	95	LEU	0	-0.003	-0.009	59.144	0.000	0.000	0.000	0.000	0.000	0.000
111	A	96	LEU	0	0.048	0.012	53.234	0.000	0.000	0.000	0.000	0.000	0.000
112	A	97	GLY	0	0.031	0.017	54.899	0.000	0.000	0.000	0.000	0.000	0.000
113	A	98	VAL	0	-0.044	-0.031	49.082	0.000	0.000	0.000	0.000	0.000	0.000
114	A	99	SER	0	-0.027	0.019	48.907	0.001	0.001	0.000	0.000	0.000	0.000
115	A	100	ILE	0	-0.017	-0.022	46.946	0.001	0.001	0.000	0.000	0.000	0.000
116	A	101	ARG	1	0.939	0.961	41.080	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	102	PHE	0	-0.001	0.010	44.192	0.001	0.001	0.000	0.000	0.000	0.000
118	A	103	CYS	0	0.022	0.006	39.176	0.001	0.001	0.000	0.000	0.000	0.000
119	A	104	SER	0	0.049	0.030	36.515	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	105	PHE	0	0.005	-0.006	37.082	0.000	0.000	0.000	0.000	0.000	0.000
121	A	106	ASP	-1	-0.892	-0.939	31.809	0.107	0.107	0.000	0.000	0.000	0.000
122	A	107	GLY	0	0.034	0.023	30.209	0.000	0.000	0.000	0.000	0.000	0.000
123	A	108	ALA	0	0.026	0.007	31.067	0.002	0.002	0.000	0.000	0.000	0.000
124	A	109	ASN	0	-0.067	-0.039	30.844	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	110	GLU	-1	-0.863	-0.922	26.027	0.137	0.137	0.000	0.000	0.000	0.000
126	A	111	ASN	0	-0.043	-0.008	29.316	0.011	0.011	0.000	0.000	0.000	0.000
127	A	112	VAL	0	-0.046	-0.019	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	113	TRP	0	0.031	0.007	30.133	0.004	0.004	0.000	0.000	0.000	0.000
129	A	114	HIS	0	-0.028	-0.001	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	115	VAL	0	0.010	-0.004	33.217	0.003	0.003	0.000	0.000	0.000	0.000
131	A	116	LEU	0	-0.030	0.001	29.897	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	117	GLU	-1	-0.821	-0.896	33.673	0.044	0.044	0.000	0.000	0.000	0.000
133	A	118	VAL	0	-0.015	-0.023	36.661	0.004	0.004	0.000	0.000	0.000	0.000
134	A	119	GLU	-1	-0.841	-0.910	39.705	0.029	0.029	0.000	0.000	0.000	0.000
135	A	120	SER	0	0.000	-0.010	42.093	0.000	0.000	0.000	0.000	0.000	0.000
136	A	121	ASN	0	-0.060	-0.042	45.883	0.000	0.000	0.000	0.000	0.000	0.000
137	A	122	SER	0	0.043	0.042	42.954	0.001	0.001	0.000	0.000	0.000	0.000
138	A	123	PRO	0	0.009	0.002	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	124	ALA	0	0.051	0.024	41.271	0.000	0.000	0.000	0.000	0.000	0.000
140	A	125	ALA	0	-0.015	-0.006	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	126	LEU	0	-0.055	-0.026	45.641	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	127	ALA	0	0.003	0.013	45.426	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	128	GLY	0	-0.025	-0.007	46.741	0.000	0.000	0.000	0.000	0.000	0.000
144	A	129	LEU	0	-0.012	0.006	40.160	0.000	0.000	0.000	0.000	0.000	0.000
145	A	130	ARG	1	0.799	0.876	42.032	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	131	PRO	0	0.024	0.018	38.460	0.002	0.002	0.000	0.000	0.000	0.000
147	A	132	HIS	0	0.016	0.015	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	133	SER	0	0.009	0.010	36.318	0.001	0.001	0.000	0.000	0.000	0.000
149	A	134	ASP	-1	-0.717	-0.810	38.804	0.038	0.038	0.000	0.000	0.000	0.000
150	A	135	TYR	0	-0.006	-0.013	32.234	0.001	0.001	0.000	0.000	0.000	0.000
151	A	136	ILE	0	-0.019	-0.002	36.395	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	137	ILE	0	-0.016	-0.019	35.765	0.005	0.005	0.000	0.000	0.000	0.000
153	A	138	GLY	0	0.049	0.024	37.557	0.002	0.002	0.000	0.000	0.000	0.000
154	A	139	ALA	0	0.012	0.013	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	140	ASP	-1	-0.874	-0.905	42.172	0.049	0.049	0.000	0.000	0.000	0.000
156	A	141	THR	0	-0.020	-0.011	40.460	0.000	0.000	0.000	0.000	0.000	0.000
157	A	142	VAL	0	0.004	0.001	43.800	0.000	0.000	0.000	0.000	0.000	0.000
158	A	143	MET	0	-0.067	-0.026	45.414	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	144	ASN	0	-0.011	-0.025	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	145	GLU	-1	-0.834	-0.893	39.357	0.075	0.075	0.000	0.000	0.000	0.000
161	A	146	SER	0	-0.051	-0.049	35.414	0.007	0.007	0.000	0.000	0.000	0.000
162	A	147	GLU	-1	-0.895	-0.936	33.673	0.085	0.085	0.000	0.000	0.000	0.000
163	A	148	ASP	-1	-0.965	-0.986	30.265	0.123	0.123	0.000	0.000	0.000	0.000
164	A	149	LEU	0	0.001	0.004	33.315	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	150	PHE	0	0.012	-0.026	30.201	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	151	SER	0	-0.005	0.013	34.244	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	152	LEU	0	0.006	0.013	36.291	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	153	ILE	0	-0.047	-0.022	36.153	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	154	GLU	-1	-0.822	-0.921	37.210	0.073	0.073	0.000	0.000	0.000	0.000
170	A	155	THR	0	-0.039	-0.021	40.696	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	156	HIS	0	-0.024	-0.018	43.017	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	157	GLU	-1	-0.792	-0.852	42.538	0.048	0.048	0.000	0.000	0.000	0.000
173	A	158	ALA	0	-0.035	-0.031	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	159	LYS	1	0.804	0.909	47.918	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	160	PRO	0	0.016	0.012	47.698	0.002	0.002	0.000	0.000	0.000	0.000
176	A	161	LEU	0	0.034	0.015	41.687	0.000	0.000	0.000	0.000	0.000	0.000
177	A	162	LYS	1	0.917	0.965	45.861	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	163	LEU	0	0.014	0.009	40.373	0.003	0.003	0.000	0.000	0.000	0.000
179	A	164	TYR	0	-0.021	-0.034	41.545	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	165	VAL	0	-0.012	-0.020	40.248	0.003	0.003	0.000	0.000	0.000	0.000
181	A	166	TYR	0	-0.019	-0.048	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	167	ASN	0	-0.029	-0.033	40.135	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	168	THR	0	-0.002	-0.030	36.961	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	169	ASP	-1	-0.980	-0.955	40.416	0.020	0.020	0.000	0.000	0.000	0.000
185	A	170	THR	0	-0.073	-0.054	43.589	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	171	ASP	-1	-0.860	-0.898	40.798	0.036	0.036	0.000	0.000	0.000	0.000
187	A	172	ASN	0	-0.007	-0.014	43.236	0.003	0.003	0.000	0.000	0.000	0.000
188	A	173	CYS	0	-0.034	0.010	42.807	0.002	0.002	0.000	0.000	0.000	0.000
189	A	174	ARG	1	0.725	0.833	43.218	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	175	GLU	-1	-0.885	-0.935	45.149	0.041	0.041	0.000	0.000	0.000	0.000
191	A	176	VAL	0	-0.043	-0.021	44.428	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	177	ILE	0	-0.024	-0.019	46.505	0.002	0.002	0.000	0.000	0.000	0.000
193	A	178	ILE	0	0.029	0.016	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	179	THR	0	-0.013	-0.017	46.478	0.001	0.001	0.000	0.000	0.000	0.000
195	A	180	PRO	0	-0.012	0.008	42.139	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	181	ASN	0	0.053	0.019	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	182	SER	0	-0.037	-0.034	40.645	0.000	0.000	0.000	0.000	0.000	0.000
198	A	183	ALA	0	-0.062	-0.024	42.377	0.000	0.000	0.000	0.000	0.000	0.000
199	A	184	TRP	0	-0.083	-0.021	41.359	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	185	GLY	0	-0.007	-0.006	44.560	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	186	GLY	0	0.009	0.005	41.474	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	187	GLH	0	-0.077	-0.077	34.269	0.002	0.002	0.000	0.000	0.000	0.000
203	A	188	GLY	0	0.023	0.017	37.270	0.003	0.003	0.000	0.000	0.000	0.000
204	A	189	SER	0	-0.010	-0.034	38.145	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	190	LEU	0	0.037	0.013	37.660	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	191	GLY	0	0.011	0.006	39.711	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	192	CYS	0	-0.025	-0.028	37.025	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	193	GLY	0	0.038	0.049	33.634	0.004	0.004	0.000	0.000	0.000	0.000
209	A	194	ILE	0	-0.048	-0.035	31.180	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	195	GLY	0	0.016	0.017	28.557	0.005	0.005	0.000	0.000	0.000	0.000
211	A	196	TYR	0	0.006	-0.011	25.163	0.003	0.003	0.000	0.000	0.000	0.000
212	A	197	GLY	0	0.056	0.031	24.413	0.008	0.008	0.000	0.000	0.000	0.000
213	A	198	TYR	0	-0.080	-0.094	21.891	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	199	LEU	0	-0.063	-0.023	21.987	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	200	HIS	0	-0.063	-0.022	25.796	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	201	ARG	1	0.881	0.940	27.260	-0.094	-0.094	0.000	0.000	0.000	0.000
217	A	202	ILE	0	0.023	0.027	30.441	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	203	PRO	0	0.000	0.009	32.893	0.003	0.003	0.000	0.000	0.000	0.000
219	A	204	THR	0	-0.022	-0.033	32.709	0.003	0.003	0.000	0.000	0.000	0.000
220	A	205	ARG	1	0.822	0.907	34.211	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	206	PRO	0	-0.001	0.001	33.512	0.003	0.003	0.000	0.000	0.000	0.000
222	A	207	PHE	0	-0.012	-0.014	34.320	0.000	0.000	0.000	0.000	0.000	0.000
223	A	208	GLU	-1	-0.783	-0.832	37.025	0.045	0.045	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-14:SER)