FMO DATABASE

FMODB ID: YNY72

Calculation Name: 3GMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L0W4

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5103455.933532
FMO2-HF: Nuclear repulsion	4975595.097629
FMO2-HF: Total energy	-127860.835902
FMO2-MP2: Total energy	-128240.592023

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-19.009	-17.322	9.931	-6.192	-5.425	-0.038

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.021

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	2	HIS	0	-0.012	-0.012	2.472	-5.353	-2.217	1.541	-2.005	-2.672	0.008
4	A	3	GLY	0	-0.001	0.005	5.422	0.923	0.923	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.930	0.964	9.049	0.828	0.828	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.017	-0.017	11.505	0.029	0.029	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.020	0.009	14.471	0.054	0.054	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.032	-0.027	14.620	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.002	0.003	18.599	0.046	0.046	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.009	-0.038	16.945	0.029	0.029	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.931	0.967	22.054	0.302	0.302	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.042	0.042	25.844	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.014	0.001	28.416	0.013	0.013	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.006	-0.003	30.155	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.076	0.035	27.586	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.956	0.974	26.940	0.172	0.172	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.906	-0.965	28.021	-0.216	-0.216	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.070	-0.030	25.191	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.062	-0.012	22.541	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.058	-0.056	18.375	0.077	0.077	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.001	-0.001	15.955	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.792	-0.852	13.243	-0.714	-0.714	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.016	-0.007	8.596	0.021	0.021	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.915	0.968	7.954	1.756	1.756	0.000	0.000	0.000	0.000
25	A	24	ASN	0	0.072	0.032	1.809	-15.546	-17.118	8.391	-4.177	-2.642	-0.046
26	A	25	ILE	0	-0.035	-0.016	4.356	1.714	1.837	-0.001	-0.010	-0.111	0.000
27	A	26	GLU	-1	-0.991	-0.986	5.273	-1.935	-1.935	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.023	-0.026	7.228	0.125	0.125	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.031	0.001	9.415	0.008	0.008	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.944	0.964	12.740	0.797	0.797	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.848	-0.933	16.068	-0.273	-0.273	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.013	-0.008	19.052	0.031	0.031	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.850	-0.921	14.818	-0.777	-0.777	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.008	0.011	17.678	0.028	0.028	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.004	-0.002	9.869	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.015	0.004	15.031	0.070	0.070	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.984	1.001	14.277	0.400	0.400	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.065	-0.028	16.062	0.109	0.109	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.049	-0.004	18.964	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.025	0.004	21.710	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.819	0.881	17.981	0.570	0.570	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.060	0.001	24.977	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.014	0.008	26.538	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.052	-0.043	28.724	0.040	0.040	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.049	0.011	30.776	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.027	0.000	31.376	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.805	-0.908	26.849	-0.336	-0.336	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.006	-0.017	27.761	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.004	0.014	29.835	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.010	0.001	27.215	0.008	0.008	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.004	0.025	25.606	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.032	-0.041	27.876	0.008	0.008	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.030	0.010	30.377	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.030	-0.009	31.491	0.008	0.008	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.048	-0.036	30.826	0.014	0.014	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.048	0.015	30.339	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.006	0.000	29.898	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.924	0.960	29.769	0.251	0.251	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.066	-0.007	24.974	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.037	0.022	22.425	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.051	0.001	22.386	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.030	0.002	17.446	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.011	-0.019	19.797	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.012	0.003	14.899	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.004	0.012	19.352	0.032	0.032	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.011	0.013	21.568	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.029	-0.017	23.363	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.793	-0.918	25.653	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.049	0.017	24.194	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.013	0.011	24.419	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.057	0.007	20.463	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.019	0.002	18.531	0.049	0.049	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.013	0.005	17.757	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.873	-0.935	13.074	-0.494	-0.494	0.000	0.000	0.000	0.000
75	A	74	ASN	0	-0.018	-0.027	11.207	0.162	0.162	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.015	-0.009	14.749	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.009	0.011	15.953	0.008	0.008	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.008	-0.013	16.914	0.044	0.044	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.044	-0.022	19.089	0.034	0.034	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.018	0.014	20.317	0.014	0.014	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.012	0.002	21.772	0.017	0.017	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.986	0.969	15.048	0.159	0.159	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.890	-0.936	21.195	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.068	-0.035	21.481	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.021	-0.015	16.679	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.003	-0.001	19.201	0.038	0.038	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.878	0.951	20.748	0.170	0.170	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.884	0.936	22.218	0.175	0.175	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.031	-0.012	21.881	0.024	0.024	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.019	0.001	23.892	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.024	-0.007	20.214	0.020	0.020	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.003	0.010	22.332	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.886	0.963	24.211	0.253	0.253	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.073	0.035	21.005	0.011	0.011	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.942	-0.967	14.800	-1.047	-1.047	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.026	0.030	19.111	0.039	0.039	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.028	-0.023	18.474	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	97	TRP	0	-0.039	-0.003	19.678	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	98	GLN	0	0.012	-0.021	13.736	-0.189	-0.189	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.865	-0.906	11.663	-1.340	-1.340	0.000	0.000	0.000	0.000
101	A	100	TYR	0	0.010	-0.007	9.766	0.114	0.114	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.036	-0.002	13.795	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.893	0.954	12.069	1.224	1.224	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.010	-0.032	16.497	0.028	0.028	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.004	0.009	19.695	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.068	0.009	22.009	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.921	-0.947	23.353	-0.224	-0.224	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.059	-0.038	24.950	0.026	0.026	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.006	0.002	21.955	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.002	0.010	24.985	0.028	0.028	0.000	0.000	0.000	0.000
111	A	110	PRO	0	-0.024	-0.015	27.231	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.015	-0.009	27.875	0.009	0.009	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.005	0.014	29.229	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.898	-0.977	29.791	-0.145	-0.145	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.043	-0.021	31.729	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.001	0.025	32.050	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.737	-0.839	31.280	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.756	-0.862	26.415	-0.257	-0.257	0.000	0.000	0.000	0.000
119	A	118	PHE	0	-0.003	-0.017	28.179	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.046	-0.034	30.780	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.037	0.008	28.957	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.067	-0.028	27.467	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.061	-0.049	28.685	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	MET	0	0.004	0.008	31.192	0.016	0.016	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.010	0.010	28.070	0.016	0.016	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.007	0.012	30.013	0.014	0.014	0.000	0.000	0.000	0.000
127	A	126	ASN	0	0.009	-0.016	33.048	0.015	0.015	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.054	0.029	34.733	0.012	0.012	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.017	0.021	33.636	0.009	0.009	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.001	0.003	36.158	0.007	0.007	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.000	0.011	38.514	0.009	0.009	0.000	0.000	0.000	0.000
132	A	131	TRP	0	0.067	0.020	39.983	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.008	0.021	38.642	0.008	0.008	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.023	-0.023	41.656	0.008	0.008	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.022	-0.008	43.975	0.007	0.007	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.037	-0.033	43.914	0.005	0.005	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.843	-0.911	42.328	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.069	-0.040	43.202	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.020	-0.024	46.127	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.060	-0.002	48.380	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.006	0.005	49.486	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.053	-0.027	52.079	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.951	0.965	55.119	0.069	0.069	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.099	-0.067	56.827	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.798	-0.859	54.955	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.049	-0.046	56.018	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.003	0.010	48.385	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.014	0.002	52.505	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.037	0.021	46.082	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.063	0.034	47.237	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.006	-0.014	44.053	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	151	CYS	0	-0.005	0.023	44.477	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	152	GLY	0	-0.011	-0.014	45.414	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.026	-0.011	40.415	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.000	-0.012	37.588	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.034	0.011	39.092	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.041	0.028	40.567	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	HIS	1	0.855	0.914	42.209	0.132	0.132	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.001	0.013	38.254	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.066	0.025	42.965	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.015	-0.005	45.771	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.030	0.029	42.491	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.028	0.001	42.879	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.077	-0.024	46.993	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.018	-0.011	50.159	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.059	-0.026	45.094	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.045	-0.033	46.549	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.074	-0.015	50.674	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.073	0.037	48.572	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.909	0.957	54.218	0.069	0.069	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.014	-0.003	49.223	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.005	-0.002	53.188	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.004	-0.003	50.509	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.042	0.038	50.729	0.004	0.004	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.057	-0.052	48.845	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.996	0.986	43.878	0.124	0.124	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.031	0.025	47.719	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.089	0.049	51.628	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	LYS	1	0.923	0.963	47.069	0.102	0.102	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.015	0.001	43.174	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	THR	0	0.056	0.043	48.386	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.795	-0.887	51.649	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.868	-0.933	46.406	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.011	-0.017	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.041	0.019	49.607	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	ARG	1	0.840	0.927	50.223	0.083	0.083	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.107	-0.061	45.261	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.030	0.020	49.190	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.015	0.003	51.013	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.010	0.003	52.629	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	TYR	0	0.013	-0.002	55.393	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	VAL	0	-0.033	-0.019	52.448	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.011	0.002	54.616	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.809	-0.885	54.015	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.019	-0.012	53.057	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.115	-0.057	54.245	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.056	-0.030	56.092	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.025	-0.015	58.483	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.027	0.019	58.739	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.011	0.002	54.242	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	TYR	0	0.011	-0.002	58.262	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.911	-0.972	60.549	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.017	0.000	60.139	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.003	-0.001	57.586	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.009	0.026	60.593	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.932	-0.954	64.040	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.061	-0.035	59.267	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.072	-0.053	60.547	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.041	-0.016	63.596	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.000	-0.014	66.391	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	ILE	0	-0.066	-0.015	63.251	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.065	0.029	61.450	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.052	-0.035	56.337	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.761	-0.851	56.253	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.022	0.008	51.569	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.004	-0.002	51.364	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.010	0.004	44.640	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.743	-0.868	47.003	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.002	-0.013	42.497	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.059	-0.028	43.030	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.072	0.045	45.548	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.005	-0.001	47.412	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.014	-0.025	50.062	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.860	-0.919	49.982	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.002	-0.004	50.104	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.010	0.002	50.875	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.830	-0.908	54.162	-0.076	-0.076	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.033	-0.021	50.217	0.002	0.002	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.020	-0.012	53.356	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.015	-0.023	54.839	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.026	-0.002	57.081	0.004	0.004	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.070	-0.027	53.807	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.896	0.944	58.332	0.075	0.075	0.000	0.000	0.000	0.000
234	A	233	PRO	0	0.023	-0.003	59.724	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.078	-0.055	58.961	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.026	0.034	57.091	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.058	-0.039	49.664	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.002	-0.010	49.454	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.019	0.006	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.010	-0.001	44.569	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.004	-0.011	40.504	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.062	-0.029	39.559	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.013	-0.009	40.375	0.007	0.007	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.043	-0.029	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.029	-0.026	42.114	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	GLY	0	-0.018	-0.005	42.389	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.027	-0.006	43.325	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.018	0.001	43.639	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	VAL	0	0.031	0.033	47.381	0.004	0.004	0.000	0.000	0.000	0.000
250	A	249	ASN	0	-0.003	-0.018	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.017	-0.012	46.224	0.005	0.005	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.035	0.020	52.681	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.909	-0.967	55.966	-0.071	-0.071	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.028	0.021	52.653	0.003	0.003	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.025	0.024	54.897	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	THR	0	-0.054	-0.025	57.583	0.004	0.004	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.857	0.917	60.550	0.074	0.074	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.017	0.013	58.590	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.855	0.946	60.353	0.065	0.065	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.015	0.035	54.913	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	HIS	0	0.012	0.007	53.545	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.005	0.002	50.728	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.006	0.005	46.353	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.003	0.008	41.463	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.048	0.017	38.243	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	265	HIS	0	-0.013	-0.006	36.363	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.063	0.020	33.209	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ARG	1	0.879	0.938	31.713	0.211	0.211	0.000	0.000	0.000	0.000
269	A	268	HIS	0	-0.006	-0.007	33.428	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	269	TRP	0	0.100	0.041	35.459	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.030	-0.045	30.740	0.012	0.012	0.000	0.000	0.000	0.000
272	A	271	ASP	-1	-0.946	-0.973	32.138	-0.231	-0.231	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.973	-0.968	34.619	-0.144	-0.144	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.064	-0.013	35.663	0.012	0.012	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.013	0.009	35.439	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.097	0.022	30.631	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.002	0.012	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.932	0.958	35.081	0.131	0.131	0.000	0.000	0.000	0.000
279	A	278	TRP	0	-0.012	0.012	28.269	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	GLN	0	-0.025	-0.043	28.359	0.008	0.008	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.849	-0.890	33.347	-0.124	-0.124	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.042	-0.025	36.491	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.023	-0.006	31.309	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.779	0.865	33.089	0.152	0.152	0.000	0.000	0.000	0.000
285	A	284	HIS	0	0.035	0.024	36.351	0.006	0.006	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.013	0.004	35.673	0.005	0.005	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.017	-0.012	32.254	0.003	0.003	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.935	0.983	36.111	0.131	0.131	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.022	0.004	40.087	0.005	0.005	0.000	0.000	0.000	0.000
290	A	289	VAL	0	-0.034	-0.023	36.629	0.003	0.003	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.919	-0.966	37.090	-0.120	-0.120	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.073	-0.031	39.867	0.005	0.005	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.969	-0.981	42.335	-0.091	-0.091	0.000	0.000	0.000	0.000
294	A	293	GLN	0	-0.049	-0.027	43.796	0.002	0.002	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.022	-0.008	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.973	0.982	40.313	0.103	0.103	0.000	0.000	0.000	0.000
297	A	296	PHE	0	0.032	0.009	34.790	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	MET	0	-0.084	-0.037	36.700	0.010	0.010	0.000	0.000	0.000	0.000
299	A	298	LYS	1	1.023	1.014	36.684	0.116	0.116	0.000	0.000	0.000	0.000
300	A	299	VAL	0	0.036	0.001	32.419	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	300	HIS	0	-0.066	0.006	34.694	0.002	0.002	0.000	0.000	0.000	0.000
302	A	301	SER	0	0.002	-0.026	32.469	0.003	0.003	0.000	0.000	0.000	0.000
303	A	302	THR	0	0.002	-0.006	27.900	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.018	0.015	25.833	0.017	0.017	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.841	-0.909	20.767	-0.399	-0.399	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.019	-0.001	16.509	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	ALA	0	-0.034	-0.027	18.842	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.909	-0.944	20.176	-0.288	-0.288	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.022	-0.003	21.770	0.035	0.035	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.889	0.947	24.065	0.336	0.336	0.000	0.000	0.000	0.000
311	A	310	ALA	0	0.033	0.027	26.548	0.018	0.018	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.042	0.024	27.038	0.017	0.017	0.000	0.000	0.000	0.000
313	A	312	VAL	0	-0.033	-0.032	26.998	0.015	0.015	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.944	-0.970	29.654	-0.171	-0.171	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.012	0.013	32.248	0.015	0.015	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.096	-0.059	31.153	0.014	0.014	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.053	-0.042	32.743	0.003	0.003	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.001	0.030	35.521	0.012	0.012	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.008	-0.005	38.121	0.000	0.000	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.913	-0.965	41.564	-0.111	-0.111	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.785	0.924	35.642	0.174	0.174	0.000	0.000	0.000	0.000
322	A	321	THR	0	0.030	0.010	39.876	0.002	0.002	0.000	0.000	0.000	0.000
323	A	322	LYS	1	0.760	0.852	39.678	0.098	0.098	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.025	0.010	37.792	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.852	0.951	31.850	0.214	0.214	0.000	0.000	0.000	0.000
326	A	325	VAL	0	0.050	0.038	29.382	0.005	0.005	0.000	0.000	0.000	0.000
327	A	326	PHE	0	0.008	-0.013	27.324	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.011	0.010	22.541	0.006	0.006	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.004	-0.013	23.388	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.043	-0.024	18.120	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	330	TYR	0	-0.020	-0.040	18.981	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)