FMO DATABASE

FMODB ID: ZV11N

Calculation Name: 3L6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q88J51

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3479876.925663
FMO2-HF: Nuclear repulsion	3370364.173503
FMO2-HF: Total energy	-109512.75216
FMO2-MP2: Total energy	-109833.837007

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-3.707	-1.216	-0.011	-1.019	-1.461	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

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	4	SER	0	-0.026	-0.009	3.616	-2.911	-0.889	-0.010	-0.928	-1.085	0.001
4	A	5	ASP	-1	-0.966	-0.980	3.813	-2.646	-2.241	0.000	-0.088	-0.317	0.000
5	A	6	GLU	-1	-0.816	-0.859	5.279	0.693	0.757	-0.001	-0.003	-0.059	0.000
6	A	7	SER	0	-0.044	-0.032	8.221	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.017	0.010	8.918	0.124	0.124	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.874	-0.924	12.657	-0.314	-0.314	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.042	-0.043	15.843	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.797	-0.880	15.238	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.021	-0.016	16.179	0.052	0.052	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.003	0.001	18.766	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.043	-0.015	21.175	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.000	-0.001	23.606	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.072	0.033	26.953	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.035	-0.020	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.067	0.029	32.303	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.029	-0.013	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.053	0.025	31.271	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.091	0.049	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.058	-0.043	29.806	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.005	0.002	31.226	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.009	0.011	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.070	0.035	26.439	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.004	-0.016	27.255	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.069	-0.022	27.061	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.014	0.010	22.013	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.013	0.004	24.511	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.901	0.955	26.306	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.101	-0.059	24.197	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.009	0.005	23.426	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.878	0.961	19.343	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.836	0.905	13.787	0.158	0.158	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.018	-0.007	19.739	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.022	0.023	21.116	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.052	-0.033	22.873	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.075	0.029	25.892	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.024	-0.036	28.072	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.840	0.890	31.620	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.005	0.006	34.346	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.062	0.019	34.011	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.019	0.018	35.048	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.886	0.951	34.940	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.039	0.014	31.321	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.008	0.014	32.714	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.004	-0.008	34.626	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.000	-0.004	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.000	0.009	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.051	-0.022	30.979	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.053	-0.022	31.105	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.020	0.013	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.027	-0.003	25.574	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.037	0.012	22.405	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.037	-0.026	25.236	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	CYS	0	-0.034	0.008	23.323	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.844	-0.913	25.876	0.077	0.077	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.055	-0.060	26.272	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.049	0.017	25.184	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.915	0.968	22.564	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.019	0.010	21.495	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.027	-0.004	20.720	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.026	0.007	19.694	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.025	-0.025	17.113	0.044	0.044	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.018	0.000	15.903	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.003	0.000	15.284	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.013	0.026	11.293	0.051	0.051	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.023	0.006	13.306	0.089	0.089	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.028	-0.029	16.571	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.003	0.001	20.197	0.017	0.017	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.016	0.003	23.231	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.032	-0.028	26.380	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.038	-0.004	29.365	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.055	-0.020	32.303	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.795	-0.907	35.225	0.100	0.100	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.071	0.012	33.031	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.005	0.006	33.854	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.005	0.005	34.697	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.033	0.003	28.801	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	HIS	0	0.022	0.012	30.363	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.874	-0.911	32.026	0.102	0.102	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.036	-0.032	27.733	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.004	-0.013	25.384	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.007	0.017	28.008	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.052	0.021	29.388	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.020	-0.010	28.731	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.024	0.011	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.019	0.003	24.257	0.019	0.019	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.095	0.043	23.085	0.022	0.022	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.930	0.956	20.002	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.032	-0.018	19.045	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.014	0.007	18.716	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.006	0.007	16.409	0.046	0.046	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.013	-0.007	11.380	0.088	0.088	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.719	0.845	12.090	-0.490	-0.490	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.016	0.013	13.870	0.022	0.022	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.037	-0.021	16.465	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.035	0.017	19.445	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.797	-0.875	21.877	0.163	0.163	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.017	-0.035	24.496	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.065	-0.027	28.653	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.024	-0.004	31.222	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.038	-0.031	31.179	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.047	0.029	34.840	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.009	-0.016	33.420	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.859	-0.944	33.999	0.142	0.142	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.822	-0.899	32.892	0.145	0.145	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.007	-0.003	29.912	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.007	0.006	28.380	0.018	0.018	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.009	-0.002	28.519	0.019	0.019	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.046	-0.020	27.073	0.012	0.012	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.044	0.022	23.373	0.022	0.022	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.010	0.009	23.844	0.032	0.032	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.005	0.000	24.838	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.018	-0.012	20.247	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.029	-0.018	19.197	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.054	-0.030	20.530	0.027	0.027	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.073	-0.023	21.567	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.003	0.000	17.679	0.013	0.013	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.027	0.026	15.969	0.101	0.101	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.043	-0.031	13.317	0.082	0.082	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.041	-0.042	17.560	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.006	0.008	18.330	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.845	0.920	21.536	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.033	-0.007	25.009	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.045	-0.025	26.400	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.012	-0.006	28.855	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.003	0.002	30.424	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.001	-0.005	33.052	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.047	0.015	34.903	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.062	0.005	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.883	0.945	34.872	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.009	0.004	35.215	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.047	0.045	29.429	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.015	-0.012	28.468	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.073	-0.039	29.540	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.831	0.885	25.504	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.859	-0.920	30.854	0.026	0.026	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.063	-0.040	31.185	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.060	0.031	30.021	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.022	-0.007	26.508	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.005	0.020	27.522	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.011	0.027	22.932	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.009	-0.031	23.996	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.030	0.019	22.829	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.816	-0.905	16.420	0.693	0.693	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.922	0.952	18.222	-0.310	-0.310	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.942	-0.963	12.518	0.958	0.958	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.006	-0.012	13.584	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.001	-0.018	14.606	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.815	-0.892	15.108	0.229	0.229	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.055	-0.011	9.867	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	153	HIS	0	-0.025	-0.019	12.234	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.807	0.886	15.325	-0.244	-0.244	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.024	0.004	16.541	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.044	-0.012	17.253	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.007	-0.010	19.057	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.790	-0.891	21.040	0.090	0.090	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.011	0.028	22.263	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.021	-0.026	23.865	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.015	-0.013	25.970	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.052	-0.009	26.261	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.007	0.026	26.888	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.036	-0.033	22.354	0.013	0.013	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.018	0.016	24.903	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.006	0.009	20.980	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.004	0.015	24.251	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.037	0.035	25.768	0.023	0.023	0.000	0.000	0.000	0.000
168	A	169	TRP	0	0.028	0.003	26.100	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.860	-0.936	28.537	0.179	0.179	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.903	-0.970	30.205	0.152	0.152	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.030	-0.010	28.145	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.046	0.008	30.240	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.009	0.026	32.981	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.026	0.001	31.588	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.029	0.006	32.443	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.031	-0.018	34.469	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.009	-0.011	37.841	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.000	0.019	34.516	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.034	-0.037	34.415	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.020	-0.001	39.524	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.025	0.014	41.364	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.009	0.008	40.379	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.019	-0.032	40.143	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.025	0.024	44.700	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.035	0.026	45.596	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.061	-0.026	44.429	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.014	0.007	47.849	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.015	-0.013	50.541	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.009	0.003	50.645	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.018	-0.026	48.444	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.795	-0.887	53.883	0.036	0.036	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.027	0.013	55.897	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.033	-0.019	55.146	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.005	0.001	57.927	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.005	-0.006	59.932	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.008	0.001	61.077	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.910	-0.964	61.908	0.019	0.019	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.891	0.933	63.741	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.014	0.007	64.884	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.027	-0.002	67.187	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.031	-0.010	63.903	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.027	0.041	63.240	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.070	0.024	57.523	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.053	-0.028	58.478	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.904	0.947	59.162	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	207	THR	0	0.009	-0.020	58.792	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.029	0.024	54.513	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.865	0.916	50.816	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.033	0.021	54.564	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.042	0.034	55.186	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.018	0.031	48.459	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.889	-0.948	51.614	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.050	-0.034	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.042	-0.033	52.771	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.938	0.966	47.241	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.018	-0.004	48.574	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.054	0.028	49.699	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.017	-0.001	47.480	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.015	0.000	45.337	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.903	-0.950	46.321	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.031	0.013	48.360	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.052	-0.030	44.514	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.933	-0.964	42.610	0.038	0.038	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.755	-0.839	44.787	0.037	0.037	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.023	-0.017	47.028	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.025	-0.011	40.465	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.890	0.932	43.447	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.702	0.816	44.517	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.031	-0.015	43.689	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.938	-0.966	38.913	0.064	0.064	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.083	-0.046	42.247	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.064	-0.044	44.703	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.837	-0.873	47.262	0.037	0.037	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.038	-0.005	47.723	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.868	0.916	52.489	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.038	0.032	55.475	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.919	-0.958	55.417	0.031	0.031	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.011	0.008	54.323	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.019	0.003	54.770	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.827	0.903	56.613	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.005	0.022	55.699	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.764	-0.865	58.592	0.030	0.030	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.015	-0.002	61.320	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.049	-0.027	57.333	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.011	-0.003	60.365	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.882	-0.936	61.974	0.027	0.027	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.032	-0.007	61.865	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.006	-0.027	55.951	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.041	0.027	61.920	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.033	-0.029	65.182	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.021	0.006	60.919	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.053	0.014	63.164	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.036	-0.012	64.645	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.036	-0.030	66.679	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.043	-0.023	61.615	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.036	-0.042	63.743	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.049	-0.016	68.138	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.055	-0.018	68.014	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.002	0.012	69.523	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.095	-0.036	63.641	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.008	-0.007	59.066	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.015	-0.014	59.552	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.027	0.028	57.121	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.010	-0.012	52.243	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.031	0.001	55.479	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.810	-0.893	57.473	0.034	0.034	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.003	0.002	55.487	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.011	-0.006	53.316	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.035	-0.011	55.931	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.031	-0.013	58.449	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	VAL	0	-0.009	-0.008	53.037	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.019	0.015	55.800	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.011	0.006	57.699	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.869	0.934	54.668	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.003	-0.009	55.636	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.022	0.005	57.476	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.039	-0.017	60.926	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	MET	0	-0.122	-0.046	54.586	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.016	0.016	59.381	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.038	-0.028	53.718	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.041	0.015	58.276	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.865	-0.929	59.831	0.036	0.036	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.053	-0.030	55.245	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.806	-0.922	52.608	0.037	0.037	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.034	0.026	52.472	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.052	0.034	48.869	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.036	-0.027	49.838	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.002	-0.017	51.735	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.018	-0.001	45.798	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.866	0.946	48.912	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.064	-0.046	50.536	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PHE	0	0.001	-0.003	48.618	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.043	0.001	48.235	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)