FMO DATABASE

FMODB ID: 3926L

Calculation Name: 1GYD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GYD

Chain ID: B

ChEMBL ID:

UniProt ID: P95470

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5077885.47216
FMO2-HF: Nuclear repulsion	4953256.283952
FMO2-HF: Total energy	-124629.188207
FMO2-MP2: Total energy	-124998.739951

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(B:33:GLN)

Summations of interaction energy for fragment #1(B:33:GLN)

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.
-55.982	-47.514	27.539	-15.792	-20.214	-0.051

Interaction energy analysis for fragmet #1(B:33:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.049

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	B	35	ASP	-1	-0.810	-0.882	3.860	-1.864	-0.473	-0.005	-0.577	-0.810	0.002
4	B	36	VAL	0	-0.025	-0.015	5.948	0.329	0.329	0.000	0.000	0.000	0.000
5	B	37	HIS	0	0.006	-0.018	8.775	0.108	0.108	0.000	0.000	0.000	0.000
6	B	38	ASP	-1	-0.776	-0.843	11.651	0.235	0.235	0.000	0.000	0.000	0.000
7	B	39	PRO	0	-0.032	0.011	10.265	-0.057	-0.057	0.000	0.000	0.000	0.000
8	B	40	VAL	0	0.057	0.046	12.802	0.070	0.070	0.000	0.000	0.000	0.000
9	B	41	MET	0	-0.054	-0.040	11.493	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	42	THR	0	0.036	0.030	16.147	-0.034	-0.034	0.000	0.000	0.000	0.000
11	B	43	ARG	1	0.788	0.853	17.637	-0.407	-0.407	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.717	-0.816	19.983	0.211	0.211	0.000	0.000	0.000	0.000
13	B	45	GLY	0	0.011	0.001	22.095	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	46	ASP	-1	-0.902	-0.943	21.349	0.315	0.315	0.000	0.000	0.000	0.000
15	B	47	THR	0	-0.107	-0.051	17.728	0.040	0.040	0.000	0.000	0.000	0.000
16	B	48	TRP	0	-0.011	0.011	14.217	0.010	0.010	0.000	0.000	0.000	0.000
17	B	49	TYR	0	-0.023	-0.038	14.827	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.019	-0.003	9.024	0.043	0.043	0.000	0.000	0.000	0.000
19	B	51	PHE	0	0.005	0.002	13.412	-0.088	-0.088	0.000	0.000	0.000	0.000
20	B	52	SER	0	0.028	-0.010	11.779	0.088	0.088	0.000	0.000	0.000	0.000
21	B	53	THR	0	-0.005	-0.036	13.815	-0.046	-0.046	0.000	0.000	0.000	0.000
22	B	54	GLY	0	-0.007	0.009	14.176	-0.047	-0.047	0.000	0.000	0.000	0.000
23	B	55	PRO	0	-0.051	-0.029	16.369	0.031	0.031	0.000	0.000	0.000	0.000
24	B	56	GLY	0	0.011	0.012	19.291	0.010	0.010	0.000	0.000	0.000	0.000
25	B	57	ILE	0	-0.003	0.003	17.426	0.020	0.020	0.000	0.000	0.000	0.000
26	B	58	THR	0	0.008	0.003	12.495	0.000	0.000	0.000	0.000	0.000	0.000
27	B	59	ILE	0	0.022	0.024	15.151	0.054	0.054	0.000	0.000	0.000	0.000
28	B	60	TYR	0	-0.038	-0.031	8.613	-0.033	-0.033	0.000	0.000	0.000	0.000
29	B	61	SER	0	0.014	0.002	12.466	0.031	0.031	0.000	0.000	0.000	0.000
30	B	62	SER	0	0.019	-0.011	10.659	0.043	0.043	0.000	0.000	0.000	0.000
31	B	63	LYS	1	0.988	0.979	12.761	-0.362	-0.362	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.787	-0.868	10.811	0.808	0.808	0.000	0.000	0.000	0.000
33	B	65	ARG	1	0.927	0.983	10.923	-0.847	-0.847	0.000	0.000	0.000	0.000
34	B	66	VAL	0	-0.010	0.018	6.710	0.291	0.291	0.000	0.000	0.000	0.000
35	B	67	ASN	0	-0.048	-0.051	6.022	0.136	0.136	0.000	0.000	0.000	0.000
36	B	68	TRP	0	0.026	0.021	6.299	-0.271	-0.271	0.000	0.000	0.000	0.000
37	B	69	ARG	1	0.878	0.939	8.264	-0.106	-0.106	0.000	0.000	0.000	0.000
38	B	70	TYR	0	0.051	0.023	8.659	0.050	0.050	0.000	0.000	0.000	0.000
39	B	71	SER	0	-0.091	-0.036	12.723	0.020	0.020	0.000	0.000	0.000	0.000
40	B	72	ASP	-1	-0.751	-0.856	16.006	0.078	0.078	0.000	0.000	0.000	0.000
41	B	73	ARG	1	0.821	0.909	16.993	0.020	0.020	0.000	0.000	0.000	0.000
42	B	74	ALA	0	0.032	0.030	19.391	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	75	PHE	0	-0.024	0.006	22.025	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	76	ALA	0	0.031	0.009	22.943	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	77	THR	0	-0.043	-0.022	24.132	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.767	-0.888	24.193	-0.025	-0.025	0.000	0.000	0.000	0.000
47	B	79	PRO	0	0.036	0.030	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	80	THR	0	-0.018	-0.015	28.941	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	81	TRP	0	-0.005	-0.005	28.996	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	82	ALA	0	0.019	0.016	28.147	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	83	LYS	1	0.822	0.873	28.090	0.033	0.033	0.000	0.000	0.000	0.000
52	B	84	ARG	1	0.741	0.826	32.080	-0.044	-0.044	0.000	0.000	0.000	0.000
53	B	85	VAL	0	-0.045	0.004	30.824	0.002	0.002	0.000	0.000	0.000	0.000
54	B	86	SER	0	-0.019	-0.033	28.270	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	87	PRO	0	0.013	0.003	30.792	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	88	SER	0	-0.040	-0.020	29.033	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	89	PHE	0	-0.032	-0.005	23.678	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	90	ASP	-1	-0.829	-0.918	22.186	-0.071	-0.071	0.000	0.000	0.000	0.000
59	B	91	GLY	0	0.019	0.013	23.857	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	92	HIS	0	-0.081	-0.050	17.002	0.017	0.017	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.034	-0.001	20.421	0.011	0.011	0.000	0.000	0.000	0.000
62	B	94	TRP	0	0.007	-0.021	18.791	0.002	0.002	0.000	0.000	0.000	0.000
63	B	95	ALA	0	0.017	0.010	18.132	0.002	0.002	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.002	0.000	16.855	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	97	ASP	-1	-0.783	-0.899	18.944	0.425	0.425	0.000	0.000	0.000	0.000
66	B	98	ILE	0	-0.107	-0.043	18.575	-0.039	-0.039	0.000	0.000	0.000	0.000
67	B	99	TYR	0	0.043	0.022	21.612	0.030	0.030	0.000	0.000	0.000	0.000
68	B	100	GLN	0	-0.048	-0.029	22.968	-0.031	-0.031	0.000	0.000	0.000	0.000
69	B	101	HIS	0	0.007	-0.004	27.130	0.009	0.009	0.000	0.000	0.000	0.000
70	B	102	LYS	1	0.768	0.874	30.918	-0.149	-0.149	0.000	0.000	0.000	0.000
71	B	103	GLY	0	0.010	0.015	31.399	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	104	LEU	0	-0.036	-0.007	29.548	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	105	PHE	0	0.013	-0.001	23.213	0.017	0.017	0.000	0.000	0.000	0.000
74	B	106	TYR	0	-0.045	-0.045	26.077	-0.020	-0.020	0.000	0.000	0.000	0.000
75	B	107	LEU	0	-0.008	0.004	19.814	0.024	0.024	0.000	0.000	0.000	0.000
76	B	108	TYR	0	0.022	-0.021	23.611	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	109	TYR	0	-0.035	-0.052	22.202	0.010	0.010	0.000	0.000	0.000	0.000
78	B	110	SER	0	0.025	0.020	22.461	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	111	VAL	0	-0.026	-0.003	23.492	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	112	SER	0	0.067	0.031	24.757	0.007	0.007	0.000	0.000	0.000	0.000
81	B	113	ALA	0	0.008	0.018	26.645	-0.018	-0.018	0.000	0.000	0.000	0.000
82	B	114	PHE	0	0.005	0.006	22.000	0.009	0.009	0.000	0.000	0.000	0.000
83	B	115	GLY	0	-0.010	-0.008	25.786	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	116	LYS	1	0.891	0.946	27.791	0.015	0.015	0.000	0.000	0.000	0.000
85	B	117	ASN	0	0.079	0.044	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	118	THR	0	-0.034	-0.007	30.735	0.002	0.002	0.000	0.000	0.000	0.000
87	B	119	SER	0	0.010	0.002	27.445	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	120	ALA	0	-0.016	-0.009	28.629	0.000	0.000	0.000	0.000	0.000	0.000
89	B	121	ILE	0	0.035	0.042	26.077	0.000	0.000	0.000	0.000	0.000	0.000
90	B	122	GLY	0	-0.015	-0.006	26.947	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	123	VAL	0	0.000	-0.001	26.877	0.018	0.018	0.000	0.000	0.000	0.000
92	B	124	THR	0	-0.004	0.010	25.079	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	125	VAL	0	0.009	0.001	26.738	0.017	0.017	0.000	0.000	0.000	0.000
94	B	126	ASN	0	0.047	0.027	24.810	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	127	LYS	1	0.834	0.906	27.905	-0.099	-0.099	0.000	0.000	0.000	0.000
96	B	128	THR	0	-0.116	-0.070	25.098	0.005	0.005	0.000	0.000	0.000	0.000
97	B	129	LEU	0	-0.018	-0.019	19.790	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	130	ASN	0	0.012	0.016	20.853	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	131	PRO	0	0.018	0.000	19.616	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	132	ALA	0	-0.048	-0.016	22.838	-0.017	-0.017	0.000	0.000	0.000	0.000
101	B	133	SER	0	-0.025	-0.007	24.855	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	134	PRO	0	-0.005	-0.024	27.345	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	135	ASP	-1	-0.809	-0.891	30.041	0.103	0.103	0.000	0.000	0.000	0.000
104	B	136	TYR	0	-0.080	-0.055	21.774	0.012	0.012	0.000	0.000	0.000	0.000
105	B	137	ARG	1	0.838	0.889	27.583	-0.090	-0.090	0.000	0.000	0.000	0.000
106	B	138	TRP	0	0.002	0.004	21.607	0.010	0.010	0.000	0.000	0.000	0.000
107	B	139	GLU	-1	-0.861	-0.896	27.104	0.074	0.074	0.000	0.000	0.000	0.000
108	B	140	ASP	-1	-0.712	-0.857	29.680	0.095	0.095	0.000	0.000	0.000	0.000
109	B	141	LYS	1	0.832	0.911	30.540	-0.104	-0.104	0.000	0.000	0.000	0.000
110	B	142	GLY	0	-0.003	0.012	31.324	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.064	-0.038	31.513	0.010	0.010	0.000	0.000	0.000	0.000
112	B	144	VAL	0	-0.010	0.005	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	145	ILE	0	-0.007	-0.008	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	146	GLU	-1	-0.753	-0.850	31.574	0.053	0.053	0.000	0.000	0.000	0.000
115	B	147	SER	0	-0.069	-0.040	31.787	0.005	0.005	0.000	0.000	0.000	0.000
116	B	148	VAL	0	-0.020	-0.024	34.002	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	149	PRO	0	0.056	0.019	34.727	0.003	0.003	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.055	-0.040	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	151	ARG	1	0.765	0.885	37.036	-0.066	-0.066	0.000	0.000	0.000	0.000
120	B	152	ASP	-1	-0.749	-0.839	35.582	0.076	0.076	0.000	0.000	0.000	0.000
121	B	153	LEU	0	0.010	0.008	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	154	TRP	0	-0.002	-0.035	32.133	0.013	0.013	0.000	0.000	0.000	0.000
123	B	155	ASN	0	0.042	0.016	26.757	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	156	ALA	0	-0.022	0.000	28.679	0.017	0.017	0.000	0.000	0.000	0.000
125	B	157	ILE	0	0.003	-0.018	22.987	-0.012	-0.012	0.000	0.000	0.000	0.000
126	B	158	ASP	-1	-0.763	-0.911	21.674	0.251	0.251	0.000	0.000	0.000	0.000
127	B	159	PRO	0	-0.010	-0.008	22.561	0.007	0.007	0.000	0.000	0.000	0.000
128	B	160	ALA	0	-0.004	0.008	22.351	0.030	0.030	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.053	-0.017	23.907	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.037	-0.009	25.863	0.025	0.025	0.000	0.000	0.000	0.000
131	B	163	ALA	0	0.027	0.007	28.533	-0.022	-0.022	0.000	0.000	0.000	0.000
132	B	164	ASP	-1	-0.732	-0.870	31.751	0.193	0.193	0.000	0.000	0.000	0.000
133	B	165	ASP	-1	-0.828	-0.885	34.599	0.213	0.213	0.000	0.000	0.000	0.000
134	B	166	HIS	0	-0.073	-0.020	37.327	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	167	GLY	0	-0.025	-0.002	37.199	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	168	GLN	0	-0.061	-0.026	36.902	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	169	VAL	0	-0.001	-0.011	31.073	0.014	0.014	0.000	0.000	0.000	0.000
138	B	170	TRP	0	-0.036	-0.039	31.589	-0.018	-0.018	0.000	0.000	0.000	0.000
139	B	171	MET	0	0.020	0.030	27.368	0.011	0.011	0.000	0.000	0.000	0.000
140	B	172	SER	0	-0.030	-0.006	26.232	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	173	PHE	0	-0.039	-0.026	26.006	0.008	0.008	0.000	0.000	0.000	0.000
142	B	174	GLY	0	0.020	0.014	25.943	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	175	SER	0	0.011	-0.024	23.480	0.014	0.014	0.000	0.000	0.000	0.000
144	B	176	PHE	0	-0.022	-0.007	23.554	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	177	TRP	0	-0.055	-0.020	28.126	0.009	0.009	0.000	0.000	0.000	0.000
146	B	178	GLY	0	0.009	0.015	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	179	GLY	0	-0.061	-0.022	29.824	0.005	0.005	0.000	0.000	0.000	0.000
148	B	180	LEU	0	-0.027	-0.001	25.517	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	181	LYS	1	0.809	0.886	29.428	-0.152	-0.152	0.000	0.000	0.000	0.000
150	B	182	LEU	0	0.024	0.016	30.064	0.018	0.018	0.000	0.000	0.000	0.000
151	B	183	PHE	0	0.010	0.010	30.908	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	184	LYS	1	0.852	0.926	33.469	-0.125	-0.125	0.000	0.000	0.000	0.000
153	B	185	LEU	0	-0.010	0.004	30.552	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	186	ASN	0	0.023	-0.009	35.280	0.004	0.004	0.000	0.000	0.000	0.000
155	B	187	ASP	-1	-0.794	-0.897	36.347	0.136	0.136	0.000	0.000	0.000	0.000
156	B	188	ASP	-1	-0.826	-0.877	36.138	0.122	0.122	0.000	0.000	0.000	0.000
157	B	189	LEU	0	0.016	0.014	30.677	0.005	0.005	0.000	0.000	0.000	0.000
158	B	190	THR	0	-0.036	-0.034	31.984	0.004	0.004	0.000	0.000	0.000	0.000
159	B	191	ARG	1	0.831	0.905	33.540	-0.103	-0.103	0.000	0.000	0.000	0.000
160	B	192	PRO	0	0.029	0.022	35.609	0.009	0.009	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.045	-0.017	36.963	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	194	GLU	-1	-0.835	-0.925	39.692	0.085	0.085	0.000	0.000	0.000	0.000
163	B	195	PRO	0	-0.046	-0.041	43.190	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	196	GLN	0	-0.049	-0.005	39.290	0.010	0.010	0.000	0.000	0.000	0.000
165	B	197	GLU	-1	-0.839	-0.897	39.467	0.134	0.134	0.000	0.000	0.000	0.000
166	B	198	TRP	0	-0.026	-0.030	34.577	0.011	0.011	0.000	0.000	0.000	0.000
167	B	199	HIS	0	-0.030	-0.024	35.389	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	200	SER	0	-0.044	-0.018	33.858	0.000	0.000	0.000	0.000	0.000	0.000
169	B	201	ILE	0	0.001	0.007	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	202	ALA	0	0.032	0.010	28.362	0.013	0.013	0.000	0.000	0.000	0.000
171	B	203	LYS	1	0.824	0.912	30.398	-0.150	-0.150	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.004	0.004	27.086	0.006	0.006	0.000	0.000	0.000	0.000
173	B	205	GLU	-1	-0.915	-0.957	31.632	0.083	0.083	0.000	0.000	0.000	0.000
174	B	206	ARG	1	0.826	0.887	33.526	-0.065	-0.065	0.000	0.000	0.000	0.000
175	B	207	SER	0	0.027	0.025	36.285	0.001	0.001	0.000	0.000	0.000	0.000
176	B	208	VAL	0	0.038	-0.002	39.537	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	209	LEU	0	-0.023	-0.002	41.315	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	210	MET	0	-0.068	-0.002	35.178	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	211	ASP	-1	-0.708	-0.836	38.465	0.023	0.023	0.000	0.000	0.000	0.000
180	B	212	ASP	-1	-0.852	-0.929	37.057	0.051	0.051	0.000	0.000	0.000	0.000
181	B	213	SER	0	-0.079	-0.054	35.803	0.004	0.004	0.000	0.000	0.000	0.000
182	B	214	GLN	0	-0.093	-0.042	33.246	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	215	ALA	0	0.048	0.036	28.526	0.008	0.008	0.000	0.000	0.000	0.000
184	B	216	GLY	0	0.044	-0.006	30.643	0.012	0.012	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.014	-0.020	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	218	ALA	0	-0.007	0.009	29.377	0.009	0.009	0.000	0.000	0.000	0.000
187	B	219	GLN	0	-0.013	-0.010	24.369	0.013	0.013	0.000	0.000	0.000	0.000
188	B	220	ILE	0	-0.018	-0.019	24.431	0.027	0.027	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.836	-0.887	20.013	0.198	0.198	0.000	0.000	0.000	0.000
190	B	222	ALA	0	0.017	0.020	19.239	0.036	0.036	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.049	0.004	21.228	0.042	0.042	0.000	0.000	0.000	0.000
192	B	224	PHE	0	0.072	0.020	20.231	0.020	0.020	0.000	0.000	0.000	0.000
193	B	225	ILE	0	-0.012	-0.006	22.614	0.003	0.003	0.000	0.000	0.000	0.000
194	B	226	LEU	0	-0.006	0.006	21.588	0.006	0.006	0.000	0.000	0.000	0.000
195	B	227	ARG	1	0.792	0.875	25.012	-0.264	-0.264	0.000	0.000	0.000	0.000
196	B	228	LYS	1	0.858	0.903	24.697	-0.435	-0.435	0.000	0.000	0.000	0.000
197	B	229	GLY	0	0.049	0.027	28.333	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	230	ASP	-1	-0.913	-0.952	31.760	0.223	0.223	0.000	0.000	0.000	0.000
199	B	231	TYR	0	-0.001	-0.002	30.467	-0.023	-0.023	0.000	0.000	0.000	0.000
200	B	232	TYR	0	0.024	0.006	29.297	0.023	0.023	0.000	0.000	0.000	0.000
201	B	233	TYR	0	-0.075	-0.075	25.087	-0.017	-0.017	0.000	0.000	0.000	0.000
202	B	234	LEU	0	0.010	0.016	25.421	0.016	0.016	0.000	0.000	0.000	0.000
203	B	235	PHE	0	0.005	-0.020	20.360	0.012	0.012	0.000	0.000	0.000	0.000
204	B	236	ALA	0	0.043	0.018	21.863	-0.038	-0.038	0.000	0.000	0.000	0.000
205	B	237	SER	0	0.007	0.011	18.467	0.084	0.084	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.006	-0.006	20.156	-0.060	-0.060	0.000	0.000	0.000	0.000
207	B	239	GLY	0	-0.017	0.005	20.171	0.033	0.033	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.024	-0.023	20.904	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	241	CYS	0	0.016	-0.012	15.441	-0.043	-0.043	0.000	0.000	0.000	0.000
210	B	243	ARG	1	0.897	0.926	16.475	0.007	0.007	0.000	0.000	0.000	0.000
211	B	244	LYS	1	0.813	0.907	13.305	0.760	0.760	0.000	0.000	0.000	0.000
212	B	245	GLY	0	0.063	0.038	15.213	-0.072	-0.072	0.000	0.000	0.000	0.000
213	B	246	ASP	-1	-0.859	-0.906	16.507	-0.088	-0.088	0.000	0.000	0.000	0.000
214	B	247	SER	0	-0.061	-0.028	15.178	0.021	0.021	0.000	0.000	0.000	0.000
215	B	248	THR	0	0.012	0.001	16.660	0.064	0.064	0.000	0.000	0.000	0.000
216	B	249	TYR	0	-0.100	-0.051	14.736	0.058	0.058	0.000	0.000	0.000	0.000
217	B	250	HIS	0	-0.024	-0.024	15.987	0.071	0.071	0.000	0.000	0.000	0.000
218	B	251	LEU	0	0.010	0.024	14.708	-0.021	-0.021	0.000	0.000	0.000	0.000
219	B	252	VAL	0	-0.001	0.001	18.396	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	253	VAL	0	-0.020	-0.015	21.928	0.022	0.022	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.037	0.013	24.052	-0.030	-0.030	0.000	0.000	0.000	0.000
222	B	255	ARG	1	0.804	0.889	27.338	-0.257	-0.257	0.000	0.000	0.000	0.000
223	B	256	SER	0	0.031	0.019	29.917	-0.024	-0.024	0.000	0.000	0.000	0.000
224	B	257	LYS	1	0.821	0.897	32.966	-0.212	-0.212	0.000	0.000	0.000	0.000
225	B	258	GLN	0	0.008	0.010	35.475	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	259	VAL	0	0.068	0.047	31.295	0.007	0.007	0.000	0.000	0.000	0.000
227	B	260	THR	0	0.016	0.017	32.718	0.012	0.012	0.000	0.000	0.000	0.000
228	B	261	GLY	0	-0.025	0.018	34.011	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	262	PRO	0	-0.023	-0.022	34.811	-0.009	-0.009	0.000	0.000	0.000	0.000
230	B	263	TYR	0	-0.014	-0.033	29.565	0.012	0.012	0.000	0.000	0.000	0.000
231	B	264	LEU	0	-0.013	0.007	31.723	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	265	ASP	-1	-0.703	-0.842	28.377	0.263	0.263	0.000	0.000	0.000	0.000
233	B	266	LYS	1	0.762	0.864	26.523	-0.349	-0.349	0.000	0.000	0.000	0.000
234	B	267	THR	0	-0.120	-0.078	30.333	-0.018	-0.018	0.000	0.000	0.000	0.000
235	B	268	GLY	0	0.006	0.006	33.089	-0.016	-0.016	0.000	0.000	0.000	0.000
236	B	269	ARG	1	0.849	0.936	32.226	-0.182	-0.182	0.000	0.000	0.000	0.000
237	B	270	ASP	-1	-0.785	-0.915	32.460	0.198	0.198	0.000	0.000	0.000	0.000
238	B	271	MET	0	0.027	0.030	25.676	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	272	ASN	0	-0.089	-0.050	31.040	-0.013	-0.013	0.000	0.000	0.000	0.000
240	B	273	GLN	0	-0.028	-0.009	33.822	-0.020	-0.020	0.000	0.000	0.000	0.000
241	B	274	GLY	0	0.060	0.033	30.541	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	275	GLY	0	-0.063	-0.019	30.499	0.001	0.001	0.000	0.000	0.000	0.000
243	B	276	GLY	0	0.034	-0.013	26.549	0.005	0.005	0.000	0.000	0.000	0.000
244	B	277	SER	0	-0.025	0.006	25.801	-0.008	-0.008	0.000	0.000	0.000	0.000
245	B	278	LEU	0	-0.015	-0.011	18.980	0.023	0.023	0.000	0.000	0.000	0.000
246	B	279	LEU	0	-0.016	0.011	17.798	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	280	ILE	0	-0.002	-0.009	12.306	0.061	0.061	0.000	0.000	0.000	0.000
248	B	281	LYS	1	0.906	0.948	15.650	-0.604	-0.604	0.000	0.000	0.000	0.000
249	B	282	GLY	0	0.080	0.045	12.804	0.146	0.146	0.000	0.000	0.000	0.000
250	B	283	ASN	0	-0.038	-0.038	11.047	-0.262	-0.262	0.000	0.000	0.000	0.000
251	B	284	LYS	1	0.965	0.957	12.315	0.064	0.064	0.000	0.000	0.000	0.000
252	B	285	ARG	1	0.787	0.885	7.366	-0.804	-0.804	0.000	0.000	0.000	0.000
253	B	286	TRP	0	-0.005	-0.002	2.802	-1.654	-0.043	0.270	-0.743	-1.138	0.007
254	B	287	VAL	0	-0.003	0.012	9.280	0.088	0.088	0.000	0.000	0.000	0.000
255	B	288	GLY	0	0.064	0.032	12.415	-0.116	-0.116	0.000	0.000	0.000	0.000
256	B	289	LEU	0	-0.098	-0.068	10.874	0.174	0.174	0.000	0.000	0.000	0.000
257	B	290	GLY	0	0.007	-0.006	12.571	-0.149	-0.149	0.000	0.000	0.000	0.000
258	B	291	HIS	0	0.016	0.004	13.736	0.143	0.143	0.000	0.000	0.000	0.000
259	B	292	ASN	0	-0.040	-0.027	14.804	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	293	SER	0	0.050	0.025	15.298	-0.088	-0.088	0.000	0.000	0.000	0.000
261	B	294	ALA	0	-0.048	-0.029	16.575	0.124	0.124	0.000	0.000	0.000	0.000
262	B	295	TYR	0	0.045	0.026	16.310	-0.062	-0.062	0.000	0.000	0.000	0.000
263	B	296	THR	0	-0.014	-0.020	19.857	0.041	0.041	0.000	0.000	0.000	0.000
264	B	297	TRP	0	-0.053	-0.042	14.764	0.010	0.010	0.000	0.000	0.000	0.000
265	B	298	ASP	-1	-0.822	-0.901	20.835	0.505	0.505	0.000	0.000	0.000	0.000
266	B	299	GLY	0	0.017	0.018	23.429	-0.012	-0.012	0.000	0.000	0.000	0.000
267	B	300	LYS	1	0.834	0.917	17.432	-0.809	-0.809	0.000	0.000	0.000	0.000
268	B	301	ASP	-1	-0.751	-0.826	20.329	0.493	0.493	0.000	0.000	0.000	0.000
269	B	302	TYR	0	-0.020	-0.006	14.758	0.062	0.062	0.000	0.000	0.000	0.000
270	B	303	LEU	0	0.017	0.024	14.169	-0.106	-0.106	0.000	0.000	0.000	0.000
271	B	304	VAL	0	-0.019	-0.011	11.547	0.283	0.283	0.000	0.000	0.000	0.000
272	B	305	LEU	0	0.038	0.023	9.308	-0.209	-0.209	0.000	0.000	0.000	0.000
273	B	306	HIS	0	0.018	0.030	8.505	0.481	0.481	0.000	0.000	0.000	0.000
274	B	307	ALA	0	0.015	-0.008	7.039	-0.285	-0.285	0.000	0.000	0.000	0.000
275	B	308	TYR	0	-0.050	-0.029	7.376	0.243	0.243	0.000	0.000	0.000	0.000
276	B	309	GLU	-1	-0.792	-0.880	1.798	-25.159	-28.362	12.585	-5.222	-4.161	-0.067
277	B	310	ALA	0	-0.037	-0.020	6.115	-0.586	-0.586	0.000	0.000	0.000	0.000
278	B	311	ALA	0	-0.052	-0.026	5.848	0.105	0.105	0.000	0.000	0.000	0.000
279	B	312	ASP	-1	-0.834	-0.897	5.653	-4.966	-4.966	0.000	0.000	0.000	0.000
280	B	313	ASN	0	0.014	0.011	7.475	0.576	0.576	0.000	0.000	0.000	0.000
281	B	314	TYR	0	0.022	0.000	9.234	0.299	0.299	0.000	0.000	0.000	0.000
282	B	315	LEU	0	-0.025	0.007	6.250	0.425	0.425	0.000	0.000	0.000	0.000
283	B	316	GLN	0	0.016	0.010	7.094	-0.006	-0.006	0.000	0.000	0.000	0.000
284	B	317	LYS	1	0.746	0.843	2.432	4.398	6.031	1.391	-0.778	-2.246	0.000
285	B	318	LEU	0	0.029	0.010	4.363	0.628	0.748	-0.001	-0.011	-0.107	0.000
286	B	319	LYS	1	0.762	0.878	1.894	-26.547	-28.268	7.465	-2.725	-3.018	0.044
287	B	320	ILE	0	-0.016	-0.004	7.082	-1.074	-1.074	0.000	0.000	0.000	0.000
288	B	321	LEU	0	-0.016	0.002	9.763	0.310	0.310	0.000	0.000	0.000	0.000
289	B	322	ASN	0	-0.075	-0.065	12.246	-0.318	-0.318	0.000	0.000	0.000	0.000
290	B	323	LEU	0	-0.016	-0.008	15.686	-0.009	-0.009	0.000	0.000	0.000	0.000
291	B	324	HIS	0	0.006	0.006	17.089	-0.143	-0.143	0.000	0.000	0.000	0.000
292	B	325	TRP	0	0.021	-0.022	20.990	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	326	ASP	-1	-0.747	-0.858	24.443	0.356	0.356	0.000	0.000	0.000	0.000
294	B	327	GLY	0	0.006	-0.010	26.963	-0.012	-0.012	0.000	0.000	0.000	0.000
295	B	328	GLU	-1	-0.851	-0.906	30.037	0.271	0.271	0.000	0.000	0.000	0.000
296	B	329	GLY	0	-0.004	0.024	29.399	-0.015	-0.015	0.000	0.000	0.000	0.000
297	B	330	TRP	0	-0.018	-0.001	25.821	0.001	0.001	0.000	0.000	0.000	0.000
298	B	331	PRO	0	0.010	0.018	21.074	0.007	0.007	0.000	0.000	0.000	0.000
299	B	332	GLN	0	-0.059	-0.042	20.403	0.000	0.000	0.000	0.000	0.000	0.000
300	B	333	VAL	0	0.010	0.003	14.794	0.047	0.047	0.000	0.000	0.000	0.000
301	B	334	ASP	-1	-0.795	-0.871	14.672	0.838	0.838	0.000	0.000	0.000	0.000
302	B	335	GLU	-1	-0.782	-0.888	12.275	0.990	0.990	0.000	0.000	0.000	0.000
303	B	336	LYS	1	0.861	0.899	10.857	-0.581	-0.581	0.000	0.000	0.000	0.000
304	B	337	GLU	-1	-0.810	-0.883	9.767	1.710	1.710	0.000	0.000	0.000	0.000
305	B	338	LEU	0	-0.009	0.000	7.020	0.882	0.882	0.000	0.000	0.000	0.000
306	B	339	ASP	-1	-0.832	-0.884	5.288	3.887	4.000	-0.001	-0.001	-0.111	0.000
307	B	340	SER	0	-0.017	-0.017	5.977	0.549	0.549	0.000	0.000	0.000	0.000
308	B	341	TYR	0	0.001	-0.014	5.076	-0.822	-0.738	-0.001	-0.007	-0.076	0.000
309	B	342	ILE	0	-0.016	0.001	2.589	3.504	5.563	1.146	-0.876	-2.329	0.003
310	B	343	SER	0	0.038	0.036	2.808	-7.255	-4.479	0.749	-1.391	-2.133	-0.015
311	B	344	GLN	0	-0.023	-0.030	2.341	-3.608	-0.583	3.934	-3.284	-3.675	-0.026
312	B	345	ARG	1	0.890	0.953	3.792	-1.040	-0.460	0.007	-0.177	-0.410	0.001
313	B	346	LEU	0	0.009	0.004	5.772	-0.083	-0.083	0.000	0.000	0.000	0.000
314	B	347	LYS	1	0.905	0.943	7.228	-0.915	-0.915	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:33:GLN)