FMO DATABASE

FMODB ID: 1NLKZ

Calculation Name: 2UVK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UVK

Chain ID: A

ChEMBL ID:

UniProt ID: P39371

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	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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5310095.42008
FMO2-HF: Nuclear repulsion	5180019.011489
FMO2-HF: Total energy	-130076.408591
FMO2-MP2: Total energy	-130464.086832

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.
-38.941	-48.912	43.889	-18.359	-15.561	-0.046

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 : -0.011 / q_NPA : -0.013

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	3	LEU	0	-0.019	-0.009	2.934	-3.359	-0.642	0.102	-1.364	-1.456	0.006
4	A	4	PRO	0	0.007	0.015	1.581	-15.408	-25.940	21.305	-7.996	-2.777	-0.055
5	A	5	GLU	-1	-0.794	-0.873	2.478	-3.352	-1.153	3.259	-2.320	-3.138	-0.026
6	A	6	THR	0	-0.054	-0.044	4.374	0.000	0.061	-0.001	-0.009	-0.051	0.000
7	A	7	PRO	0	-0.041	-0.025	7.082	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.006	0.015	10.309	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.012	9.814	0.164	0.164	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.025	0.011	9.339	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.850	0.912	11.124	-0.448	-0.448	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.037	-0.035	13.782	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.043	0.032	14.722	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.037	-0.027	15.688	0.041	0.041	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	-0.006	13.983	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.064	-0.025	14.977	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.004	-0.003	13.187	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.889	-0.934	15.954	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.047	-0.040	18.048	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.809	-0.876	15.656	-0.391	-0.391	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.056	-0.018	13.980	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.001	0.007	9.854	0.108	0.108	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.015	-0.013	12.740	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.014	-0.008	8.907	0.102	0.102	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.048	0.008	13.192	-0.108	-0.108	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.022	0.002	15.364	0.074	0.074	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.076	0.048	15.983	0.069	0.069	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.073	-0.055	14.098	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.038	-0.006	13.915	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.012	0.010	15.889	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.024	-0.023	19.462	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.003	0.017	16.398	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.034	0.007	15.915	0.067	0.067	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.004	-0.003	11.936	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.963	0.987	13.184	0.390	0.390	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.003	0.009	7.205	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.815	-0.906	11.494	-0.619	-0.619	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.083	-0.071	9.734	-0.201	-0.201	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.002	-0.025	11.695	-0.213	-0.213	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.007	0.029	12.839	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.938	0.958	12.596	0.999	0.999	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.859	-0.916	11.562	-1.830	-1.830	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.870	0.944	7.762	1.999	1.999	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.853	0.906	9.055	1.013	1.013	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.005	-0.006	5.434	0.523	0.523	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.045	-0.019	10.652	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.009	-0.001	14.450	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.050	-0.021	16.517	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	-0.004	19.038	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.001	0.003	21.253	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	0.000	21.607	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.005	-0.008	23.355	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.009	-0.003	26.185	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.013	0.012	26.139	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.008	-0.021	22.137	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.777	0.874	21.667	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.812	-0.910	19.967	0.516	0.516	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.048	-0.036	19.768	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.037	0.025	20.705	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.000	-0.007	20.247	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.005	-0.009	18.582	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.012	0.003	21.139	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.005	0.009	20.297	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.006	-0.005	22.386	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.855	-0.924	25.978	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.012	-0.002	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.093	-0.059	24.872	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.028	0.031	18.919	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.008	-0.003	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.015	0.005	21.085	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.013	-0.021	23.686	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.037	0.026	24.830	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.017	0.005	24.289	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.056	-0.029	24.365	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.012	24.846	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.812	0.902	27.076	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.046	0.022	30.212	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.052	-0.064	33.521	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.844	-0.883	35.914	0.077	0.077	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.012	0.008	33.129	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.023	0.015	33.012	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.064	-0.036	28.320	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.019	30.166	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.031	-0.019	29.136	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.040	-0.007	28.456	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.001	-0.016	30.033	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.739	-0.832	29.185	0.116	0.116	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.052	0.021	27.915	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.053	-0.024	25.786	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.918	0.955	26.229	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.001	-0.012	20.418	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.031	0.007	24.425	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.036	0.002	21.145	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.839	0.932	22.970	0.076	0.076	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.025	0.003	25.806	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.014	0.041	21.849	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.006	0.004	24.330	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.003	-0.010	20.430	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.035	-0.011	26.891	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.912	0.954	29.273	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	-0.018	30.292	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.025	-0.015	33.069	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.030	-0.030	33.570	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.009	-0.012	34.727	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.019	0.031	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.017	-0.005	34.701	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.022	0.001	33.861	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.016	0.011	32.324	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.056	-0.016	27.560	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.072	0.024	25.591	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.013	0.029	23.988	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.026	-0.001	24.642	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.023	0.023	22.759	0.033	0.033	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.046	-0.038	22.899	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.046	0.034	22.710	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.015	0.009	23.822	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.025	-0.027	26.213	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.008	-0.002	29.346	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.041	0.021	29.643	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.850	0.924	30.555	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.002	0.004	27.197	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.011	-0.009	27.928	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.023	-0.018	27.366	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.029	-0.032	28.086	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.066	0.046	27.893	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.022	-0.027	27.983	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.026	-0.013	28.554	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.041	0.030	31.025	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.025	0.004	33.613	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.029	0.003	34.583	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.006	0.016	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.006	-0.003	28.138	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.039	-0.004	33.457	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.089	0.052	35.185	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.040	-0.021	32.301	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.012	-0.025	29.518	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.956	-0.974	35.245	0.124	0.124	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.890	-0.939	38.610	0.130	0.130	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.077	-0.052	34.344	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.071	-0.037	37.481	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.954	-0.965	38.873	0.094	0.094	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.045	-0.016	40.705	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.033	0.021	40.216	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.911	0.935	39.721	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.861	-0.924	41.328	0.116	0.116	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.050	0.011	41.159	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.018	-0.010	42.195	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.002	0.011	43.873	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.017	0.006	37.603	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.914	-0.948	39.760	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.918	0.967	41.117	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.006	0.010	38.412	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.002	-0.010	35.534	0.017	0.017	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.004	0.006	38.306	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.003	-0.019	40.926	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.021	0.012	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.052	0.025	32.252	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.893	-0.922	37.345	0.165	0.165	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.885	0.944	39.369	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.943	0.969	39.152	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.016	-0.022	35.676	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.880	-0.958	37.021	0.177	0.177	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.858	-0.918	39.424	0.145	0.145	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.086	-0.092	34.921	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.045	-0.020	35.963	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.007	0.001	29.854	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.002	0.001	31.570	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.878	0.917	32.443	-0.125	-0.125	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.017	0.005	34.790	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.033	0.006	30.992	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.003	-0.002	32.419	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.006	0.001	32.117	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.032	0.012	29.851	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.755	-0.838	31.727	0.039	0.039	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.027	-0.005	29.690	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.073	-0.049	32.238	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.011	0.000	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.032	-0.016	33.640	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.023	0.007	35.226	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.031	0.008	29.697	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.053	-0.026	36.294	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.039	-0.038	36.775	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.001	-0.006	35.112	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.009	37.253	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.848	-0.891	36.514	0.122	0.122	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.033	0.022	34.325	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.018	-0.011	36.373	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.045	-0.018	35.274	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.003	-0.013	32.224	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.035	0.022	32.260	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.051	-0.033	27.767	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.017	0.030	26.839	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.017	-0.002	22.515	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.005	0.009	22.316	0.042	0.042	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.019	0.008	19.302	0.020	0.020	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	-0.013	20.449	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.003	0.009	19.824	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.042	-0.031	21.883	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.896	0.943	23.155	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.013	0.021	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.831	-0.912	28.779	0.077	0.077	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.815	0.908	29.348	-0.123	-0.123	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.002	-0.002	25.604	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.045	-0.015	24.736	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	0.001	24.729	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.014	-0.014	21.717	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.012	-0.006	23.561	0.069	0.069	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.030	0.018	24.765	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.838	-0.922	25.666	0.352	0.352	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.018	-0.027	28.019	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.806	0.913	31.282	-0.236	-0.236	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.011	0.011	30.076	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.004	-0.008	29.290	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.042	-0.012	30.270	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.788	0.912	24.173	-0.429	-0.429	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.033	0.031	28.271	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.775	-0.864	27.402	0.300	0.300	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.060	-0.027	28.393	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.049	0.027	26.161	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.032	-0.011	28.577	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.764	-0.882	28.901	0.171	0.171	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.034	-0.007	30.007	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.767	-0.854	31.369	0.103	0.103	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.035	-0.017	30.675	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.012	-0.009	34.451	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.019	-0.024	36.912	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.070	-0.048	40.015	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.046	0.023	39.152	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.005	0.009	34.189	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.757	0.907	36.742	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.058	0.023	32.532	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.019	-0.015	34.027	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.948	0.984	33.079	-0.199	-0.199	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.002	0.005	28.999	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.007	-0.002	30.496	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.027	-0.014	29.395	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.013	-0.009	23.456	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.031	0.006	23.149	0.016	0.016	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.058	-0.040	25.120	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.010	-0.014	28.322	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.809	-0.920	27.817	0.309	0.309	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.012	0.022	25.911	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.085	-0.042	20.538	0.018	0.018	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.019	0.006	22.180	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.017	-0.001	18.963	0.051	0.051	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.030	0.015	16.990	0.113	0.113	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.052	-0.018	11.713	0.028	0.028	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.011	0.004	15.795	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.034	0.010	16.844	0.020	0.020	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.023	0.001	17.836	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.040	-0.025	16.854	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.037	-0.042	18.895	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.854	-0.932	21.896	0.085	0.085	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.015	0.013	21.136	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.005	0.003	20.915	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.005	-0.017	15.345	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.005	-0.014	18.424	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.009	-0.001	13.914	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.026	0.036	14.921	0.041	0.041	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.037	0.002	15.793	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.061	-0.038	18.166	0.033	0.033	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.039	0.001	20.495	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.001	0.004	24.172	0.023	0.023	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.971	0.988	26.988	-0.366	-0.366	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.048	0.014	28.528	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.012	0.003	29.970	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.908	0.937	32.011	-0.270	-0.270	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.914	-0.952	33.892	0.203	0.203	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.023	-0.021	34.833	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.014	-0.001	36.050	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.067	-0.043	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.025	0.000	39.902	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.028	-0.009	41.512	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.845	0.922	37.707	-0.205	-0.205	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.009	-0.013	38.526	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.025	0.041	33.681	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.013	-0.007	33.947	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.010	0.007	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.850	-0.908	31.927	0.212	0.212	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.004	0.005	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.070	-0.013	29.440	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.967	0.987	25.242	-0.419	-0.419	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.872	0.942	19.982	-0.641	-0.641	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.044	-0.014	21.636	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.060	-0.073	16.220	-0.048	-0.048	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.049	0.019	17.898	0.021	0.021	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.037	0.011	13.917	0.112	0.112	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.844	-0.916	15.372	0.597	0.597	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.025	-0.022	12.771	0.076	0.076	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.030	-0.011	17.200	-0.089	-0.089	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.016	-0.002	18.725	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	TRP	0	-0.019	-0.004	21.966	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.020	0.017	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.008	-0.016	28.035	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.031	-0.021	30.747	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.816	0.903	28.724	-0.267	-0.267	0.000	0.000	0.000	0.000
297	A	297	TRP	0	-0.002	-0.005	21.949	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.799	-0.874	24.718	0.235	0.235	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.831	0.902	19.411	-0.513	-0.513	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.036	-0.028	19.452	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.007	-0.005	16.180	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.881	-0.922	14.818	0.610	0.610	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.031	-0.008	9.783	0.091	0.091	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.021	-0.004	9.155	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.005	-0.005	7.938	-0.538	-0.538	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.018	0.004	11.856	0.091	0.091	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.757	0.845	6.109	-4.305	-4.305	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.006	0.008	13.229	-0.142	-0.142	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.015	-0.002	14.459	0.095	0.095	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.097	0.037	11.597	0.053	0.053	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.045	0.007	10.972	-0.222	-0.222	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.023	0.010	10.967	0.291	0.291	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.016	-0.008	11.199	-0.147	-0.147	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.002	0.020	13.261	0.058	0.058	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.045	-0.005	8.884	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.019	0.009	13.086	0.067	0.067	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.041	0.023	15.930	0.043	0.043	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.012	0.038	12.635	0.009	0.009	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.017	0.002	12.398	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.011	-0.004	6.604	0.112	0.112	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.009	-0.004	8.381	-0.193	-0.193	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.021	-0.002	6.039	1.219	1.219	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.048	0.045	6.270	-0.855	-0.855	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.004	-0.007	8.098	0.141	0.141	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.803	-0.869	11.440	0.717	0.717	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.007	0.002	11.031	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.027	0.002	14.153	-0.143	-0.143	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.003	-0.017	16.943	0.032	0.032	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.016	0.020	17.661	-0.061	-0.061	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.892	0.950	13.481	-1.070	-1.070	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.037	0.025	12.399	0.124	0.124	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.026	-0.010	7.084	-0.120	-0.120	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.014	-0.031	5.014	-0.160	-0.160	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.767	-0.827	2.209	4.035	5.214	2.705	-1.785	-2.098	0.010
335	A	335	SER	0	-0.012	-0.031	1.855	-11.931	-20.205	15.719	-3.323	-4.123	0.032
336	A	336	VAL	0	0.000	-0.003	2.763	-1.674	-0.026	0.582	-0.942	-1.289	-0.008
337	A	337	LEU	0	-0.015	0.003	5.440	-0.623	-0.623	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.010	0.003	8.234	-0.056	-0.056	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.005	-0.010	11.566	-0.089	-0.089	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.010	0.001	14.524	0.036	0.036	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.912	0.937	14.672	-0.080	-0.080	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.844	-0.917	19.161	0.044	0.044	0.000	0.000	0.000	0.000
343	A	343	ASN	0	0.021	0.042	22.463	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.826	0.903	20.362	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.048	0.022	14.741	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.050	-0.024	12.667	-0.065	-0.065	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.005	0.004	8.483	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.042	-0.017	6.168	-0.553	-0.553	0.000	0.000	0.000	0.000
349	A	349	ASN	0	0.090	0.034	2.844	-1.656	-0.625	0.218	-0.620	-0.629	-0.005

Top

Graph

Manual

About

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