FMO DATABASE

FMODB ID: NN37Q

Calculation Name: 3RMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RMG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2P4

Base Structure: X-ray

Registration Date: 2023-09-20

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4528929.243179
FMO2-HF: Nuclear repulsion	4408187.377096
FMO2-HF: Total energy	-120741.866082
FMO2-MP2: Total energy	-121097.707356

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-1.098	0.829	-0.004	-0.971	-0.952	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	1	ASP	-1	-0.802	-0.896	3.866	-3.478	-1.551	-0.004	-0.971	-0.952	0.004
4	A	2	SER	0	0.044	0.011	5.728	0.721	0.721	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.057	-0.031	7.997	0.325	0.325	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.005	0.003	9.265	0.185	0.185	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.008	0.008	7.496	0.196	0.196	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.040	-0.013	11.161	0.124	0.124	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.938	0.969	13.705	0.514	0.514	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.018	-0.003	13.262	0.017	0.017	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.064	-0.029	14.824	0.044	0.044	0.000	0.000	0.000	0.000
12	A	10	ILE	0	-0.023	-0.011	18.046	0.039	0.039	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.910	-0.957	16.982	-0.451	-0.451	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.043	0.026	20.228	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.771	-0.880	23.505	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.039	-0.030	19.205	0.008	0.008	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.978	-0.980	23.246	-0.241	-0.241	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.906	-0.948	25.450	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	17	PHE	0	-0.022	-0.027	25.587	0.010	0.010	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.852	0.909	23.430	0.212	0.212	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.014	0.003	27.632	0.006	0.006	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.027	-0.006	30.751	0.009	0.009	0.000	0.000	0.000	0.000
23	A	21	PHE	0	-0.022	-0.027	28.240	0.007	0.007	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.787	-0.908	32.115	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.008	-0.034	34.084	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.079	-0.012	37.224	0.004	0.004	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.049	0.028	40.253	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.013	-0.046	43.518	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.904	-0.924	45.070	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.001	0.030	45.593	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.024	-0.032	46.556	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.028	0.016	46.441	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.012	-0.001	45.928	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.025	0.020	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.784	-0.903	42.027	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.055	-0.008	40.608	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.031	-0.001	39.909	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.021	0.008	38.441	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.049	-0.039	36.375	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	38	HIS	0	-0.022	0.005	35.051	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.035	-0.007	33.908	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.896	0.986	30.534	0.104	0.104	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.907	0.945	30.802	0.097	0.097	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.811	0.916	27.688	0.097	0.097	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.008	-0.006	26.843	0.004	0.004	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.062	0.026	23.126	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.910	0.944	14.351	0.404	0.404	0.000	0.000	0.000	0.000
48	A	47	MET	0	0.055	0.045	20.638	0.023	0.023	0.000	0.000	0.000	0.000
49	A	48	MET	0	0.035	0.013	18.839	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.896	0.975	21.130	0.094	0.094	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.020	0.014	24.201	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.011	-0.003	17.712	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.005	0.014	21.288	0.006	0.006	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.017	-0.008	22.473	0.012	0.012	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.001	-0.006	22.817	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.016	-0.017	17.605	0.008	0.008	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.003	-0.006	21.947	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.009	0.013	24.829	0.010	0.010	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.806	0.879	21.448	0.142	0.142	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.052	-0.016	21.907	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	TYR	0	-0.050	-0.023	24.780	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.001	0.008	27.996	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.044	-0.023	27.669	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.031	0.014	25.919	0.007	0.007	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.023	0.008	28.996	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.023	-0.015	32.093	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.031	0.027	34.410	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	THR	0	0.018	0.000	28.310	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.011	0.000	28.287	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	HIS	0	0.049	0.035	30.946	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.042	0.022	32.073	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.001	-0.003	28.011	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.040	-0.014	29.923	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.051	-0.040	32.044	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.035	0.012	31.145	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.816	-0.903	27.757	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.039	-0.012	30.897	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.042	0.035	34.327	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	HIS	0	-0.005	0.004	29.000	0.008	0.008	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.053	-0.034	32.144	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.014	-0.007	33.750	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.054	-0.035	34.753	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.002	0.003	30.643	0.002	0.002	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.002	0.003	35.378	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	HIS	0	-0.038	-0.039	38.107	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	ASH	0	-0.048	-0.049	36.699	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.908	-0.953	36.526	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.123	-0.054	39.277	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.056	-0.019	41.865	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-1.002	-0.992	40.242	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.040	0.012	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.050	0.014	51.390	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ASN	0	0.008	-0.014	47.751	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.055	0.043	46.884	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.038	0.016	47.597	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	PHE	0	-0.007	-0.011	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	ASN	0	0.006	0.006	42.280	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.087	0.042	45.124	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.796	0.911	46.567	0.042	0.042	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.049	-0.028	44.888	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	SER	0	0.049	0.023	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	VAL	0	0.078	0.045	42.699	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.000	-0.001	44.588	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.021	-0.007	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.048	0.025	40.190	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.834	-0.924	41.196	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.066	-0.051	41.023	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.018	0.001	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.040	0.039	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.007	-0.005	40.828	0.001	0.001	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.012	-0.026	38.584	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.026	-0.036	37.517	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.005	0.024	38.487	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.001	0.008	41.484	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	HIS	1	0.863	0.916	36.333	0.078	0.078	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.034	0.013	38.202	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.967	-0.973	39.174	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.056	0.026	39.413	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.075	-0.055	36.138	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.096	-0.052	38.555	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	ASN	0	0.023	0.017	37.706	0.006	0.006	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.039	0.002	40.849	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.779	-0.852	39.384	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.007	0.007	34.913	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.005	0.014	38.245	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.844	0.913	41.296	0.019	0.019	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.009	0.025	34.339	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.004	-0.006	36.266	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.047	-0.041	38.517	0.001	0.001	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.021	-0.026	41.038	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.023	-0.014	34.250	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.044	0.013	38.722	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.044	-0.026	40.591	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.956	0.990	36.582	0.019	0.019	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.010	-0.004	35.309	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.003	0.009	39.447	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.977	-0.988	42.865	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.010	0.003	40.964	0.002	0.002	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.782	-0.849	38.606	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	148	LEU	0	0.001	0.004	41.854	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.005	0.003	44.245	0.002	0.002	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.005	-0.009	39.141	0.003	0.003	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.029	-0.004	43.707	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.049	-0.027	46.247	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ASN	0	-0.014	-0.007	44.292	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.003	0.007	48.021	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.083	-0.051	49.532	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.007	-0.007	46.734	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	157	HIS	0	0.036	0.015	39.879	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.056	-0.022	39.244	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.067	0.029	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.029	0.020	39.730	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.791	-0.886	33.819	0.034	0.034	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.903	-0.961	35.899	0.023	0.023	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.005	-0.003	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.013	-0.026	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	PHE	0	-0.002	-0.028	30.027	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.922	-0.957	34.181	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.049	0.019	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.011	0.001	29.856	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.901	0.941	32.500	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.860	0.951	34.040	0.002	0.002	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.856	0.904	33.764	0.034	0.034	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.014	-0.025	27.959	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.005	-0.003	28.996	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.000	0.016	30.010	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.023	0.016	29.744	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.002	-0.008	22.945	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.019	-0.001	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.049	0.022	30.016	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	CYS	0	-0.069	-0.044	27.310	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.020	0.011	26.543	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.888	-0.955	28.193	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.030	0.003	31.915	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.029	-0.002	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.050	0.047	29.875	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.032	0.009	31.294	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.119	-0.058	31.303	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.036	-0.023	29.991	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.089	-0.043	33.227	0.003	0.003	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.000	0.029	31.696	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.026	0.016	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.937	-0.979	35.560	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.893	-0.956	34.361	0.012	0.012	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.851	-0.928	31.639	0.006	0.006	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.017	0.010	31.052	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.013	-0.004	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	PHE	0	-0.036	-0.020	25.121	0.002	0.002	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.003	0.006	27.786	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.825	0.904	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.026	-0.012	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.034	0.016	22.294	0.003	0.003	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.018	-0.001	25.119	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	202	GLU	-1	-0.851	-0.912	26.404	0.005	0.005	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.012	-0.006	25.089	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.026	0.022	21.177	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.016	-0.003	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	206	ILE	0	-0.035	-0.021	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.083	-0.035	21.335	0.006	0.006	0.000	0.000	0.000	0.000
200	A	208	PHE	0	-0.016	-0.013	20.917	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.014	0.010	23.145	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	210	ILE	0	0.023	0.012	25.151	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.784	0.884	18.257	0.016	0.016	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.866	-0.956	23.048	-0.081	-0.081	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.833	-0.886	25.285	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.011	-0.014	23.258	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	PHE	0	-0.030	-0.028	20.028	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.803	-0.885	25.283	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.003	-0.011	28.044	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	PHE	0	-0.011	-0.019	25.134	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.823	-0.897	26.754	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.051	-0.024	23.713	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.999	0.996	24.044	0.088	0.088	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.875	0.938	23.077	0.143	0.143	0.000	0.000	0.000	0.000
215	A	223	ILE	0	0.025	0.013	23.817	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.046	-0.020	26.110	0.003	0.003	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.869	0.947	28.400	0.044	0.044	0.000	0.000	0.000	0.000
218	A	226	PRO	0	-0.054	-0.017	30.062	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.034	-0.040	31.037	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.046	0.004	31.920	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.052	-0.042	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.773	-0.885	31.474	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.018	0.004	34.369	0.003	0.003	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.030	-0.020	36.857	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.857	-0.903	36.360	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.006	0.012	39.398	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.762	0.862	34.405	0.031	0.031	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.008	-0.017	36.696	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	THR	0	0.049	0.038	31.280	0.004	0.004	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.002	0.000	28.740	0.003	0.003	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.043	-0.014	28.541	0.005	0.005	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.084	0.036	31.242	0.004	0.004	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.033	0.000	34.838	0.002	0.002	0.000	0.000	0.000	0.000
234	A	242	TYR	0	0.051	0.036	32.074	0.006	0.006	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.028	0.031	34.567	0.003	0.003	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.003	0.019	36.010	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	ASN	0	-0.002	-0.004	37.608	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.097	-0.054	35.349	0.002	0.002	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.063	-0.050	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.838	0.920	40.809	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.859	-0.920	42.948	0.020	0.020	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.049	0.011	44.709	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	TRP	0	-0.037	-0.009	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	ALA	0	0.024	0.016	40.996	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.904	-0.965	42.938	0.016	0.016	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.047	-0.022	44.851	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.038	-0.012	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.043	0.019	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.031	-0.018	42.558	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.834	0.872	45.623	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.022	-0.005	39.449	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.822	0.923	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.958	-0.958	44.035	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.020	0.018	44.928	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.060	-0.039	45.981	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.022	0.008	42.983	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	THR	0	-0.042	-0.058	44.502	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	PRO	0	0.065	0.011	40.268	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.814	-0.880	39.683	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.895	-0.905	40.972	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.045	0.031	36.898	0.003	0.003	0.000	0.000	0.000	0.000
262	A	270	VAL	0	-0.014	0.000	35.329	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.920	0.942	36.179	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.023	0.017	37.534	0.003	0.003	0.000	0.000	0.000	0.000
265	A	273	ILE	0	-0.007	0.017	31.721	0.004	0.004	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.965	-0.993	32.955	0.011	0.011	0.000	0.000	0.000	0.000
267	A	275	PHE	0	0.027	0.008	34.051	0.004	0.004	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.027	-0.034	31.701	0.004	0.004	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.816	0.920	28.544	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.900	-0.938	30.993	0.039	0.039	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.091	-0.053	33.352	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	GLY	0	-0.003	0.011	29.682	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.031	0.009	29.619	0.004	0.004	0.000	0.000	0.000	0.000
274	A	282	ILE	0	0.011	-0.002	24.363	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.840	-0.929	24.637	0.062	0.062	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.113	-0.084	25.308	0.014	0.014	0.000	0.000	0.000	0.000
277	A	285	ALA	0	0.060	0.041	26.450	0.003	0.003	0.000	0.000	0.000	0.000
278	A	286	CYS	0	0.010	-0.004	21.364	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.880	0.941	22.435	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	288	THR	0	-0.042	-0.014	24.456	0.006	0.006	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.010	-0.006	20.338	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.792	-0.906	17.209	0.184	0.184	0.000	0.000	0.000	0.000
283	A	291	GLN	0	0.013	0.010	21.118	0.009	0.009	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.023	-0.016	24.370	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.858	0.932	14.416	-0.206	-0.206	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.817	0.894	20.848	-0.148	-0.148	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.885	0.941	21.771	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	296	ALA	0	0.029	0.018	21.659	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.025	-0.027	15.007	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.851	-0.907	20.572	0.152	0.152	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.033	0.001	23.747	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.008	-0.019	18.624	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	301	ALA	0	-0.040	-0.019	21.660	0.003	0.003	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.037	-0.006	22.470	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	LEU	0	-0.009	0.005	23.006	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.019	-0.003	22.739	0.019	0.019	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.760	-0.858	15.893	0.223	0.223	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.003	-0.006	17.755	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	307	ASN	0	0.002	-0.009	15.285	0.046	0.046	0.000	0.000	0.000	0.000
300	A	308	ILE	0	0.042	0.034	15.917	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	309	CYS	0	0.022	0.029	18.019	0.006	0.006	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.019	0.005	10.391	0.020	0.020	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.011	0.026	13.414	0.010	0.010	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.013	-0.002	14.909	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.813	0.873	13.373	-0.295	-0.295	0.000	0.000	0.000	0.000
306	A	314	THR	0	-0.020	-0.023	9.528	0.028	0.028	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.056	-0.055	12.245	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.010	0.012	14.826	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.817	-0.924	11.674	0.269	0.269	0.000	0.000	0.000	0.000
310	A	318	TYR	0	-0.045	-0.024	10.166	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.049	-0.033	12.878	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.001	-0.004	15.999	0.001	0.001	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.004	-0.006	12.184	0.011	0.011	0.000	0.000	0.000	0.000
314	A	322	ARG	1	0.853	0.955	14.186	0.111	0.111	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.890	-0.921	15.963	0.023	0.023	0.000	0.000	0.000	0.000

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