FMO DATABASE

FMODB ID: YZGN2

Calculation Name: 2B61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B61

Chain ID: A

ChEMBL ID:

UniProt ID: P45131

Base Structure: X-ray

Registration Date: 2023-09-19

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5912944.663291
FMO2-HF: Nuclear repulsion	5772796.055973
FMO2-HF: Total energy	-140148.607318
FMO2-MP2: Total energy	-140558.888961

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.
-22.471	-13.568	3.654	-6.285	-6.274	-0.028

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 : -0.017 / q_NPA : -0.011

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	GLN	0	-0.012	0.009	3.737	0.625	2.656	-0.017	-0.955	-1.059	0.004
4	A	5	ASN	0	-0.003	-0.010	6.627	0.937	0.937	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.014	0.019	9.813	0.111	0.111	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.001	0.006	13.537	0.059	0.059	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.023	0.013	16.594	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.003	-0.021	19.506	0.035	0.035	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.816	-0.895	21.748	-0.465	-0.465	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.073	-0.050	23.614	0.049	0.049	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.052	-0.028	26.349	0.032	0.032	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.015	-0.007	26.228	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.024	0.030	22.658	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.068	-0.053	26.228	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.005	0.013	24.907	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.026	0.007	28.697	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.044	-0.013	29.791	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.015	0.008	31.891	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.019	-0.016	31.100	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.923	0.948	28.437	0.235	0.235	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.029	0.030	22.255	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.014	0.001	24.257	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.052	-0.025	20.410	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.003	0.014	17.472	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.025	-0.031	10.995	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.001	-0.005	12.653	0.077	0.077	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.023	0.018	8.006	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.046	-0.057	8.194	0.528	0.528	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.005	0.001	2.627	-0.058	1.451	0.126	-0.825	-0.810	0.001
30	A	31	THR	0	0.002	0.003	6.672	0.835	0.835	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.001	-0.022	6.273	-0.563	-0.563	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.079	0.048	9.752	0.075	0.075	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.033	-0.023	11.935	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.037	0.002	14.649	0.049	0.049	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.007	-0.009	16.851	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.893	-0.957	20.332	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.938	-0.990	22.942	-0.250	-0.250	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.876	0.944	20.102	0.418	0.418	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.020	0.017	21.709	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.009	-0.009	18.102	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.047	0.033	17.446	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.026	-0.015	16.832	0.066	0.066	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.002	0.014	15.369	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.008	-0.011	12.898	0.113	0.113	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.034	-0.007	14.728	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.022	0.025	12.379	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.052	0.019	15.429	0.028	0.028	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.007	0.018	16.936	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.048	-0.022	16.576	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.010	0.018	13.404	0.061	0.061	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.836	-0.941	8.506	-0.726	-0.726	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.000	0.001	6.928	0.140	0.140	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.835	-0.914	2.242	-16.114	-13.125	3.252	-3.376	-2.865	-0.046
54	A	55	PRO	0	-0.049	-0.007	6.784	0.580	0.580	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.039	0.005	8.276	0.279	0.279	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.031	-0.006	3.099	-0.263	0.120	0.035	-0.088	-0.331	0.000
57	A	58	ASP	-1	-0.876	-0.935	7.153	1.639	1.639	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.849	-0.898	6.193	4.815	4.815	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.023	-0.015	9.238	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.753	0.871	2.879	-14.070	-12.079	0.258	-1.041	-1.209	0.013
61	A	62	ASP	-1	-0.861	-0.942	9.754	0.485	0.485	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.017	-0.001	9.196	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.071	-0.059	9.813	0.093	0.093	0.000	0.000	0.000	0.000
64	A	65	TRP	0	-0.044	-0.039	12.192	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.054	0.044	10.662	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.028	-0.028	13.416	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.009	-0.002	16.276	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.068	-0.018	11.161	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.074	0.035	13.838	0.095	0.095	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.003	0.012	14.750	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.016	0.015	17.319	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.031	0.002	16.559	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.023	-0.026	19.787	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.022	-0.015	15.552	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.829	-0.923	16.251	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.005	-0.014	12.327	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.909	-0.951	15.131	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.835	0.936	17.725	0.149	0.149	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.032	-0.025	17.321	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.008	0.013	11.517	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.020	-0.001	12.398	0.023	0.023	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.020	0.011	11.561	-0.246	-0.246	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.004	-0.003	8.795	0.317	0.317	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.043	0.011	9.697	-0.423	-0.423	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.042	-0.034	10.170	0.280	0.280	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.004	0.012	11.950	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.049	0.020	15.725	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.009	-0.020	18.027	0.051	0.051	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.032	-0.011	15.002	0.066	0.066	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.044	-0.012	14.258	0.030	0.030	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.893	0.944	8.412	0.072	0.072	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.044	0.020	8.845	-0.341	-0.341	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.048	-0.022	10.584	-0.109	-0.109	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.025	0.008	13.341	0.099	0.099	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.073	0.031	16.782	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.020	-0.008	18.612	0.015	0.015	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.020	0.021	16.696	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.023	-0.008	17.016	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.000	0.004	18.505	0.036	0.036	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.029	0.019	20.731	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.029	0.004	22.100	0.026	0.026	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.052	-0.025	24.327	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.060	-0.038	26.693	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.003	0.014	24.342	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.942	0.975	24.350	0.136	0.136	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.011	0.001	21.334	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.023	-0.008	20.993	0.025	0.025	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.030	0.031	23.794	0.019	0.019	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.094	-0.080	25.545	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.042	-0.031	27.834	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.019	-0.009	21.036	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.008	0.014	24.983	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.028	-0.020	25.948	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.009	0.015	21.506	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.029	0.009	25.776	0.019	0.019	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.036	0.010	23.147	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.061	0.023	23.919	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.798	-0.900	24.364	-0.340	-0.340	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.030	-0.005	18.647	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.028	0.013	19.976	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.817	0.905	21.720	0.317	0.317	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.015	-0.009	17.204	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.009	-0.002	16.453	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.849	0.921	18.362	0.433	0.433	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.024	0.021	20.260	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.026	-0.009	12.786	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.000	-0.011	15.828	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.870	-0.915	17.906	-0.483	-0.483	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.022	-0.009	13.451	0.134	0.134	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.066	-0.033	11.960	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.022	0.007	15.903	0.030	0.030	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.055	-0.026	16.232	0.050	0.050	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.016	-0.027	19.574	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.043	-0.025	22.434	0.025	0.025	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.038	-0.017	18.751	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.852	0.935	21.634	0.292	0.292	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.030	-0.032	21.655	0.040	0.040	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.027	0.026	19.863	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.014	-0.007	18.062	0.063	0.063	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.044	0.023	18.594	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.033	0.019	19.556	0.042	0.042	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.052	-0.045	20.652	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.009	-0.016	19.311	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.033	0.021	19.306	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.005	0.009	20.004	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.018	-0.006	23.370	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.004	0.000	18.166	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.027	0.021	22.027	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.017	0.008	23.320	0.021	0.021	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.006	0.002	25.222	0.025	0.025	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.003	-0.015	19.983	0.017	0.017	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.006	0.007	25.373	0.008	0.008	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.043	-0.005	28.274	0.019	0.019	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.767	-0.861	27.509	-0.288	-0.288	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.060	-0.042	24.736	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.003	0.013	28.350	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.911	-0.964	30.626	-0.226	-0.226	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.033	-0.018	21.528	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.018	-0.003	24.450	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.809	-0.863	25.981	-0.244	-0.244	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.033	-0.022	25.707	0.040	0.040	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.013	0.004	24.944	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.026	-0.012	23.146	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.019	0.027	23.401	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.009	-0.010	21.630	0.031	0.031	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.007	-0.004	24.483	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.026	-0.029	25.405	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.014	-0.023	27.505	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.008	-0.019	29.387	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.006	-0.021	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.017	0.033	28.235	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.054	0.026	31.937	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.031	0.000	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.820	-0.895	36.021	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.027	0.021	30.970	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.024	0.007	31.690	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.013	-0.002	33.169	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.019	0.000	30.845	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.012	-0.013	27.458	0.013	0.013	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.047	-0.017	30.107	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.012	0.007	32.942	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.038	0.005	26.883	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.837	0.894	28.222	0.129	0.129	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.027	-0.011	29.812	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.005	0.013	30.185	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.017	-0.006	26.046	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.026	-0.020	29.061	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.075	-0.049	31.461	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.754	-0.850	29.629	0.017	0.017	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.015	-0.015	32.173	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.072	-0.047	29.494	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.012	0.015	27.280	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.011	-0.022	29.583	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.000	0.000	31.566	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.018	0.011	27.718	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.828	-0.870	26.656	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.013	-0.027	21.868	0.011	0.011	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.069	-0.063	20.646	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.941	-0.966	24.134	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.035	-0.014	26.782	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.042	-0.017	26.356	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.061	0.040	23.184	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.019	0.003	24.810	0.012	0.012	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.857	-0.950	23.654	0.072	0.072	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.033	-0.012	25.858	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.029	0.006	28.858	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.019	-0.004	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.032	-0.029	24.594	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.004	-0.005	25.559	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.002	0.002	25.994	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.936	0.969	19.766	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.023	-0.004	24.577	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.009	0.000	27.256	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.080	0.025	25.463	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.045	-0.011	23.272	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.042	-0.011	25.836	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.091	-0.049	27.525	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.006	-0.008	22.274	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.836	0.915	21.890	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.013	-0.024	28.257	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.874	-0.945	32.019	0.020	0.020	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.002	0.004	34.897	0.009	0.009	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.018	0.006	28.189	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.008	0.005	29.612	0.013	0.013	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.034	-0.022	32.628	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.773	0.866	33.337	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.045	-0.002	30.215	0.008	0.008	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.008	-0.016	28.333	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.046	0.036	34.291	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.889	0.932	37.210	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.029	0.029	36.372	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.008	-0.006	37.513	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.869	0.942	33.664	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.061	-0.051	37.065	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.930	-0.950	37.522	0.118	0.118	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.005	0.013	37.798	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.052	-0.032	37.823	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.009	-0.017	39.381	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.034	-0.016	39.941	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.023	0.025	36.003	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.847	-0.905	32.334	0.106	0.106	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.024	0.002	35.291	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.015	-0.024	36.775	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.034	0.000	32.499	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.007	0.003	31.569	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.785	-0.888	31.023	0.064	0.064	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.027	0.008	30.912	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.028	-0.008	23.445	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.004	-0.003	26.368	0.009	0.009	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.046	-0.005	26.571	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.073	-0.027	21.557	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.010	-0.017	20.941	0.014	0.014	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.014	0.012	21.713	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.977	0.976	22.780	-0.204	-0.204	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.828	0.908	16.578	-0.448	-0.448	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.054	-0.034	17.585	0.019	0.019	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.017	0.010	17.847	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.859	-0.905	15.856	0.427	0.427	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.816	0.889	12.788	0.045	0.045	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.018	-0.004	13.934	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.683	-0.790	16.573	-0.134	-0.134	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.033	0.010	18.934	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.013	-0.026	22.369	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.030	-0.017	18.209	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.059	-0.027	20.268	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.022	-0.009	21.736	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.013	0.002	22.576	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.002	0.003	17.695	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.022	-0.006	22.359	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.878	0.922	25.255	0.151	0.151	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.001	0.009	23.704	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.027	-0.011	23.749	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.792	-0.870	26.049	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.069	-0.025	29.334	0.014	0.014	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.014	-0.014	27.506	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.751	-0.854	29.498	-0.152	-0.152	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.041	-0.013	31.248	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.083	-0.062	32.194	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.009	0.012	30.912	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.044	-0.029	33.284	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.097	-0.069	31.703	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.932	-0.954	37.581	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.025	-0.029	39.994	0.005	0.005	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.064	0.020	35.977	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.899	0.958	37.649	0.107	0.107	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.840	-0.908	39.539	-0.162	-0.162	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.021	0.012	34.381	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.012	-0.014	33.543	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.041	-0.034	35.724	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.828	0.922	32.201	0.236	0.236	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.031	0.002	31.449	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.811	0.893	32.714	0.198	0.198	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.021	0.035	29.094	0.007	0.007	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.845	0.951	30.618	0.164	0.164	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.023	-0.036	29.299	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.014	-0.022	27.765	0.025	0.025	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.036	-0.011	28.273	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.013	-0.006	27.584	0.015	0.015	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.002	0.002	29.025	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.073	0.031	27.945	0.007	0.007	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.037	-0.035	31.081	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.007	-0.031	32.256	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.786	-0.870	28.489	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.006	-0.012	30.736	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.044	-0.015	26.498	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.033	-0.025	26.123	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.845	0.920	30.672	0.053	0.053	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.099	0.038	34.005	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.029	-0.009	35.970	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.800	-0.904	33.632	-0.095	-0.095	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.033	0.025	30.274	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	313	TYR	0	-0.052	-0.060	34.111	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.833	0.915	37.094	0.088	0.088	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.008	-0.014	33.266	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.862	0.921	35.357	0.086	0.086	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.023	-0.010	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.014	-0.009	37.092	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.028	0.014	32.467	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.812	-0.883	36.802	-0.098	-0.098	0.000	0.000	0.000	0.000
320	A	321	GLN	0	-0.059	-0.027	39.868	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	SER	0	-0.034	-0.020	38.385	0.005	0.005	0.000	0.000	0.000	0.000
322	A	323	GLY	0	-0.043	-0.009	39.681	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.004	0.004	33.680	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.798	-0.885	34.797	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.052	-0.018	33.029	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	327	HIS	0	-0.073	-0.047	32.648	0.019	0.019	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.007	-0.003	32.493	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	329	TYR	0	-0.023	-0.022	31.461	0.014	0.014	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.828	-0.907	32.680	-0.067	-0.067	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.009	0.007	28.017	0.005	0.005	0.000	0.000	0.000	0.000
331	A	332	PRO	0	-0.007	0.026	32.734	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	SER	0	0.042	-0.024	28.791	0.006	0.006	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.766	-0.854	30.658	0.033	0.033	0.000	0.000	0.000	0.000
334	A	335	TYR	0	0.031	0.008	25.436	0.008	0.008	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.000	0.012	26.880	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	337	HIS	0	-0.017	0.001	24.448	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.754	-0.869	21.794	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.051	-0.019	22.759	0.008	0.008	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.019	0.012	18.928	0.005	0.005	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.027	-0.005	16.910	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.044	-0.022	19.362	0.038	0.038	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.839	-0.879	22.102	0.027	0.027	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.006	-0.027	20.557	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.898	-0.944	23.883	0.042	0.042	0.000	0.000	0.000	0.000
345	A	346	GLN	0	-0.127	-0.084	27.464	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	347	PHE	0	-0.020	-0.022	23.890	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.808	-0.844	23.828	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.805	0.877	24.898	0.053	0.053	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.879	0.944	27.066	0.075	0.075	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.038	0.026	20.599	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.830	0.898	22.563	0.020	0.020	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.804	-0.894	24.684	-0.104	-0.104	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.006	-0.006	26.070	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.010	-0.015	20.059	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.018	-0.005	23.976	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	357	GLY	0	-0.002	0.013	26.479	0.004	0.004	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.074	-0.033	29.348	0.017	0.017	0.000	0.000	0.000	0.000

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