FMO DATABASE

FMODB ID: 7G5QK

Calculation Name: 1XKS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUM0

Base Structure: X-ray

Registration Date: 2023-06-19

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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6132907.627355
FMO2-HF: Nuclear repulsion	5986682.834293
FMO2-HF: Total energy	-146224.793062
FMO2-MP2: Total energy	-146649.363945

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:75:GLU)

Summations of interaction energy for fragment #1(A:75:GLU)

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.
168.494	170.973	0.715	-1.344	-1.85	0

Interaction energy analysis for fragmet #1(A:75:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.977 / q_NPA : -0.994

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	77	VAL	0	-0.022	-0.024	3.254	4.746	6.524	0.124	-0.952	-0.951	-0.001
4	A	78	ASN	0	-0.068	-0.052	5.937	-0.294	-0.294	0.000	0.000	0.000	0.000
5	A	79	TYR	0	0.002	-0.027	5.946	-2.495	-2.495	0.000	0.000	0.000	0.000
6	A	80	ASP	-1	-0.855	-0.894	4.638	38.635	38.634	-0.001	-0.013	0.015	0.000
7	A	81	VAL	0	-0.007	-0.013	5.463	-3.864	-3.864	0.000	0.000	0.000	0.000
8	A	82	LYS	1	0.840	0.908	6.530	-24.650	-24.650	0.000	0.000	0.000	0.000
9	A	83	THR	0	0.039	0.014	8.985	-1.327	-1.327	0.000	0.000	0.000	0.000
10	A	84	PHE	0	-0.023	-0.004	12.181	-0.262	-0.262	0.000	0.000	0.000	0.000
11	A	85	GLY	0	0.003	0.005	15.164	-0.646	-0.646	0.000	0.000	0.000	0.000
12	A	86	SER	0	-0.064	-0.036	17.302	0.642	0.642	0.000	0.000	0.000	0.000
13	A	87	SER	0	-0.010	-0.013	19.043	0.409	0.409	0.000	0.000	0.000	0.000
14	A	88	LEU	0	0.041	0.030	18.282	-0.597	-0.597	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.018	-0.001	21.425	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	90	VAL	0	0.010	0.002	24.515	0.255	0.255	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.918	0.946	26.233	-9.171	-9.171	0.000	0.000	0.000	0.000
18	A	92	VAL	0	-0.014	0.002	21.943	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	93	MET	0	0.006	0.001	18.834	0.411	0.411	0.000	0.000	0.000	0.000
20	A	94	GLU	-1	-0.920	-0.952	22.961	10.792	10.792	0.000	0.000	0.000	0.000
21	A	95	ALA	0	0.007	0.000	25.301	0.097	0.097	0.000	0.000	0.000	0.000
22	A	96	LEU	0	-0.007	0.000	18.588	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	97	THR	0	-0.062	-0.046	21.712	0.391	0.391	0.000	0.000	0.000	0.000
24	A	98	LEU	0	-0.084	-0.044	22.605	-0.167	-0.167	0.000	0.000	0.000	0.000
25	A	99	ALA	0	-0.049	-0.019	23.424	-0.214	-0.214	0.000	0.000	0.000	0.000
26	A	100	GLU	-1	-0.916	-0.950	23.650	11.255	11.255	0.000	0.000	0.000	0.000
27	A	101	DVA	0	-0.092	-0.055	19.891	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.926	-0.951	23.362	10.831	10.831	0.000	0.000	0.000	0.000
29	A	103	ASP	-1	-0.808	-0.890	25.699	10.540	10.540	0.000	0.000	0.000	0.000
30	A	104	GLN	0	-0.018	-0.010	24.847	0.603	0.603	0.000	0.000	0.000	0.000
31	A	105	LEU	0	-0.024	-0.017	22.320	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	106	THR	0	0.064	0.035	23.666	0.180	0.180	0.000	0.000	0.000	0.000
33	A	107	ILE	0	-0.031	-0.027	21.126	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	108	ASN	0	-0.029	0.005	24.556	0.299	0.299	0.000	0.000	0.000	0.000
35	A	109	ILE	0	-0.010	-0.018	19.792	0.012	0.012	0.000	0.000	0.000	0.000
36	A	110	ASP	-1	-0.779	-0.856	24.135	9.989	9.989	0.000	0.000	0.000	0.000
37	A	111	GLU	-1	-0.882	-0.942	25.289	11.868	11.868	0.000	0.000	0.000	0.000
38	A	112	GLY	0	-0.059	-0.023	26.926	0.030	0.030	0.000	0.000	0.000	0.000
39	A	113	GLY	0	-0.063	-0.043	25.371	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	114	TRP	0	-0.048	-0.026	26.069	0.085	0.085	0.000	0.000	0.000	0.000
41	A	115	ALA	0	0.025	0.021	23.540	0.139	0.139	0.000	0.000	0.000	0.000
42	A	116	CYS	0	-0.024	-0.009	25.599	-0.442	-0.442	0.000	0.000	0.000	0.000
43	A	117	LEU	0	0.017	0.009	23.647	0.267	0.267	0.000	0.000	0.000	0.000
44	A	118	VAL	0	0.009	0.016	26.484	-0.356	-0.356	0.000	0.000	0.000	0.000
45	A	119	CYS	0	-0.038	-0.017	27.147	0.285	0.285	0.000	0.000	0.000	0.000
46	A	120	LYS	1	0.858	0.894	29.036	-10.594	-10.594	0.000	0.000	0.000	0.000
47	A	121	GLU	-1	-0.862	-0.928	31.921	8.070	8.070	0.000	0.000	0.000	0.000
48	A	122	LYS	1	0.874	0.935	30.309	-9.985	-9.985	0.000	0.000	0.000	0.000
49	A	123	LEU	0	0.020	0.033	30.246	0.342	0.342	0.000	0.000	0.000	0.000
50	A	124	ILE	0	-0.037	-0.012	27.843	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	125	ILE	0	0.035	0.002	28.427	0.328	0.328	0.000	0.000	0.000	0.000
52	A	126	TRP	0	-0.009	-0.018	21.336	-0.284	-0.284	0.000	0.000	0.000	0.000
53	A	127	LYS	1	0.950	1.001	26.798	-10.689	-10.689	0.000	0.000	0.000	0.000
54	A	128	ILE	0	0.026	0.004	20.937	0.253	0.253	0.000	0.000	0.000	0.000
55	A	129	ALA	0	-0.033	-0.010	22.825	-0.264	-0.264	0.000	0.000	0.000	0.000
56	A	130	LEU	0	0.054	0.004	21.313	0.524	0.524	0.000	0.000	0.000	0.000
57	A	131	SER	0	-0.045	-0.016	21.697	0.370	0.370	0.000	0.000	0.000	0.000
58	A	132	PRO	0	0.067	0.025	22.289	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	133	ILE	0	-0.082	-0.038	24.102	-0.387	-0.387	0.000	0.000	0.000	0.000
60	A	134	THR	0	0.108	0.036	27.878	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	135	LYS	1	0.944	0.978	29.794	-9.063	-9.063	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.044	-0.026	28.697	-0.267	-0.267	0.000	0.000	0.000	0.000
63	A	137	SER	0	-0.029	-0.002	28.147	0.142	0.142	0.000	0.000	0.000	0.000
64	A	138	VAL	0	0.001	0.001	28.955	-0.405	-0.405	0.000	0.000	0.000	0.000
65	A	139	CYS	0	-0.049	-0.030	28.421	0.374	0.374	0.000	0.000	0.000	0.000
66	A	140	LYS	1	0.738	0.876	30.274	-8.476	-8.476	0.000	0.000	0.000	0.000
67	A	141	GLU	-1	-0.801	-0.883	31.980	9.658	9.658	0.000	0.000	0.000	0.000
68	A	142	LEU	0	-0.007	0.007	33.667	-0.238	-0.238	0.000	0.000	0.000	0.000
69	A	143	GLN	0	0.010	-0.006	35.494	0.282	0.282	0.000	0.000	0.000	0.000
70	A	144	LEU	0	-0.006	-0.002	33.437	-0.140	-0.140	0.000	0.000	0.000	0.000
71	A	145	PRO	0	-0.009	0.010	38.020	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	146	PRO	0	0.021	-0.003	39.984	0.151	0.151	0.000	0.000	0.000	0.000
73	A	147	SER	0	-0.011	-0.020	38.565	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.916	-0.947	40.014	7.224	7.224	0.000	0.000	0.000	0.000
75	A	149	PHE	0	-0.109	-0.040	36.473	0.153	0.153	0.000	0.000	0.000	0.000
76	A	150	HIS	0	0.021	0.008	31.078	0.232	0.232	0.000	0.000	0.000	0.000
77	A	151	TRP	0	0.014	0.006	33.118	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	152	SER	0	-0.038	-0.052	30.208	0.171	0.171	0.000	0.000	0.000	0.000
79	A	153	ALA	0	0.003	-0.003	27.189	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	154	ASP	-1	-0.741	-0.846	29.058	9.838	9.838	0.000	0.000	0.000	0.000
81	A	155	LEU	0	-0.067	-0.027	30.359	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	156	VAL	0	0.002	-0.003	31.399	-0.271	-0.271	0.000	0.000	0.000	0.000
83	A	157	ALA	0	-0.011	-0.001	32.099	0.250	0.250	0.000	0.000	0.000	0.000
84	A	158	LEU	0	-0.018	-0.017	30.136	-0.203	-0.203	0.000	0.000	0.000	0.000
85	A	159	SER	0	0.034	0.007	34.000	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	160	TYR	0	-0.057	-0.057	30.329	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	161	SER	0	-0.041	0.000	36.928	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	162	SER	0	-0.018	-0.021	37.621	0.313	0.313	0.000	0.000	0.000	0.000
89	A	170	THR	0	0.019	-0.013	34.483	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	171	GLN	0	0.074	0.047	36.015	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	172	ALA	0	-0.054	-0.025	36.459	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	173	VAL	0	0.001	0.015	33.454	0.013	0.013	0.000	0.000	0.000	0.000
93	A	174	ALA	0	0.015	0.024	36.552	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	175	VAL	0	0.003	-0.020	34.841	0.249	0.249	0.000	0.000	0.000	0.000
95	A	176	MET	0	-0.049	0.005	36.786	-0.334	-0.334	0.000	0.000	0.000	0.000
96	A	177	VAL	0	0.014	0.013	35.331	0.269	0.269	0.000	0.000	0.000	0.000
97	A	178	ALA	0	0.020	0.004	36.914	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	179	THR	0	-0.031	-0.040	37.131	0.193	0.193	0.000	0.000	0.000	0.000
99	A	180	ARG	1	0.847	0.914	31.641	-9.085	-9.085	0.000	0.000	0.000	0.000
100	A	181	GLU	-1	-0.718	-0.837	38.750	7.407	7.407	0.000	0.000	0.000	0.000
101	A	182	GLY	0	-0.010	0.002	41.575	-0.162	-0.162	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.055	-0.017	42.553	-0.227	-0.227	0.000	0.000	0.000	0.000
103	A	184	ILE	0	0.014	0.000	41.559	0.206	0.206	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.794	0.884	40.609	-7.507	-7.507	0.000	0.000	0.000	0.000
105	A	186	TYR	0	0.006	-0.019	40.533	0.129	0.129	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.006	0.004	38.363	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	188	PRO	0	-0.016	-0.009	40.599	0.133	0.133	0.000	0.000	0.000	0.000
108	A	189	SER	0	-0.027	-0.041	40.193	0.122	0.122	0.000	0.000	0.000	0.000
109	A	190	LEU	0	0.035	0.032	32.924	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.041	-0.027	37.672	0.092	0.092	0.000	0.000	0.000	0.000
111	A	192	GLY	0	-0.028	-0.013	39.467	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.743	-0.876	36.352	8.361	8.361	0.000	0.000	0.000	0.000
113	A	194	ASP	-1	-0.900	-0.934	40.306	7.284	7.284	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.134	-0.065	43.252	-0.236	-0.236	0.000	0.000	0.000	0.000
115	A	196	TYR	0	0.002	-0.008	42.624	0.161	0.161	0.000	0.000	0.000	0.000
116	A	197	THR	0	-0.028	-0.016	44.618	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	198	GLU	-1	-0.802	-0.888	44.888	7.040	7.040	0.000	0.000	0.000	0.000
118	A	199	ALA	0	-0.041	-0.017	46.372	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	200	PHE	0	-0.002	-0.001	46.318	0.094	0.094	0.000	0.000	0.000	0.000
120	A	201	VAL	0	-0.006	0.015	44.228	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	202	ASP	-1	-0.760	-0.871	47.119	6.191	6.191	0.000	0.000	0.000	0.000
122	A	203	SER	0	-0.112	-0.055	49.035	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	204	GLY	0	-0.009	0.008	50.456	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	205	GLY	0	-0.015	-0.012	48.377	0.049	0.049	0.000	0.000	0.000	0.000
125	A	206	ASP	-1	-0.884	-0.934	47.136	6.388	6.388	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.793	0.889	44.104	-6.288	-6.288	0.000	0.000	0.000	0.000
127	A	208	THR	0	0.019	0.017	37.909	0.074	0.074	0.000	0.000	0.000	0.000
128	A	209	TYR	0	-0.023	-0.023	38.837	0.019	0.019	0.000	0.000	0.000	0.000
129	A	210	SER	0	0.044	0.020	34.056	0.075	0.075	0.000	0.000	0.000	0.000
130	A	211	PHE	0	0.030	0.014	30.228	0.212	0.212	0.000	0.000	0.000	0.000
131	A	212	LEU	0	-0.018	0.001	34.104	-0.348	-0.348	0.000	0.000	0.000	0.000
132	A	213	THR	0	-0.025	-0.010	33.530	0.260	0.260	0.000	0.000	0.000	0.000
133	A	214	ALA	0	0.013	0.015	34.723	-0.260	-0.260	0.000	0.000	0.000	0.000
134	A	215	VAL	0	0.006	0.007	35.908	0.117	0.117	0.000	0.000	0.000	0.000
135	A	216	GLN	0	-0.031	-0.021	38.425	0.065	0.065	0.000	0.000	0.000	0.000
136	A	217	GLY	0	0.070	0.034	40.800	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	218	GLY	0	-0.074	-0.027	40.983	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	219	SER	0	-0.035	0.003	41.645	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	220	PHE	0	0.032	-0.008	37.047	0.203	0.203	0.000	0.000	0.000	0.000
140	A	221	ILE	0	-0.015	-0.003	38.937	-0.230	-0.230	0.000	0.000	0.000	0.000
141	A	222	LEU	0	0.002	0.018	38.366	0.226	0.226	0.000	0.000	0.000	0.000
142	A	223	SER	0	0.015	-0.009	37.101	-0.198	-0.198	0.000	0.000	0.000	0.000
143	A	224	SER	0	-0.045	-0.018	38.230	0.138	0.138	0.000	0.000	0.000	0.000
144	A	225	SER	0	0.067	0.030	37.709	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	226	GLY	0	0.037	0.012	38.682	0.045	0.045	0.000	0.000	0.000	0.000
146	A	227	SER	0	-0.022	-0.023	40.097	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	228	GLN	0	-0.012	-0.016	41.250	0.019	0.019	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.014	0.003	39.751	0.182	0.182	0.000	0.000	0.000	0.000
149	A	230	ILE	0	-0.034	-0.027	42.819	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	231	ARG	1	0.804	0.892	43.141	-6.774	-6.774	0.000	0.000	0.000	0.000
151	A	232	LEU	0	-0.013	-0.013	41.829	-0.174	-0.174	0.000	0.000	0.000	0.000
152	A	233	ILE	0	0.019	-0.015	44.165	0.128	0.128	0.000	0.000	0.000	0.000
153	A	234	PRO	0	0.003	0.009	43.818	-0.156	-0.156	0.000	0.000	0.000	0.000
154	A	235	GLU	-1	-0.856	-0.933	47.021	5.801	5.801	0.000	0.000	0.000	0.000
155	A	236	SER	0	-0.028	-0.028	50.331	0.013	0.013	0.000	0.000	0.000	0.000
156	A	237	SER	0	-0.080	-0.036	51.421	0.007	0.007	0.000	0.000	0.000	0.000
157	A	238	GLY	0	0.017	0.005	50.031	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	239	LYS	1	0.924	0.966	50.070	-5.485	-5.485	0.000	0.000	0.000	0.000
159	A	240	ILE	0	0.029	0.024	45.151	0.074	0.074	0.000	0.000	0.000	0.000
160	A	241	HIS	0	0.003	0.037	49.005	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	242	GLN	0	0.029	-0.011	47.939	0.224	0.224	0.000	0.000	0.000	0.000
162	A	243	HIS	1	0.719	0.839	48.047	-6.516	-6.516	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.017	0.014	47.524	0.128	0.128	0.000	0.000	0.000	0.000
164	A	245	LEU	0	0.018	0.017	42.681	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.023	0.005	47.341	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.054	-0.030	48.058	0.008	0.008	0.000	0.000	0.000	0.000
167	A	248	GLY	0	0.090	0.055	45.893	0.108	0.108	0.000	0.000	0.000	0.000
168	A	249	GLN	0	-0.033	-0.044	46.207	0.094	0.094	0.000	0.000	0.000	0.000
169	A	250	GLY	0	0.019	0.027	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	251	MET	0	-0.054	0.005	43.613	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	270	SER	0	-0.026	-0.034	46.072	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	ASP	-1	-0.792	-0.845	40.454	7.357	7.357	0.000	0.000	0.000	0.000
173	A	272	LEU	0	-0.037	-0.023	41.958	0.081	0.081	0.000	0.000	0.000	0.000
174	A	273	THR	0	-0.007	-0.022	36.825	0.058	0.058	0.000	0.000	0.000	0.000
175	A	274	LEU	0	-0.064	-0.029	35.519	0.075	0.075	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.055	-0.030	31.783	0.015	0.015	0.000	0.000	0.000	0.000
177	A	276	SER	0	-0.039	-0.018	30.440	0.165	0.165	0.000	0.000	0.000	0.000
178	A	277	VAL	0	0.002	-0.007	32.395	-0.316	-0.316	0.000	0.000	0.000	0.000
179	A	278	LEU	0	-0.001	0.017	29.880	0.332	0.332	0.000	0.000	0.000	0.000
180	A	279	TRP	0	0.015	0.002	32.642	-0.397	-0.397	0.000	0.000	0.000	0.000
181	A	280	ASP	-1	-0.747	-0.819	32.880	8.874	8.874	0.000	0.000	0.000	0.000
182	A	281	ARG	1	0.851	0.886	31.959	-9.295	-9.295	0.000	0.000	0.000	0.000
183	A	282	GLU	-1	-0.825	-0.893	33.865	8.650	8.650	0.000	0.000	0.000	0.000
184	A	283	ARG	1	0.794	0.872	33.320	-8.729	-8.729	0.000	0.000	0.000	0.000
185	A	284	SER	0	-0.021	-0.015	38.827	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	285	SER	0	-0.038	-0.024	37.978	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.005	0.004	36.645	0.237	0.237	0.000	0.000	0.000	0.000
188	A	287	TYR	0	-0.026	-0.053	35.397	-0.193	-0.193	0.000	0.000	0.000	0.000
189	A	288	SER	0	0.030	0.014	36.198	0.105	0.105	0.000	0.000	0.000	0.000
190	A	289	LEU	0	-0.016	0.012	31.848	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	290	THR	0	0.001	-0.010	35.594	0.051	0.051	0.000	0.000	0.000	0.000
192	A	291	SER	0	-0.025	-0.041	36.487	0.083	0.083	0.000	0.000	0.000	0.000
193	A	292	SER	0	-0.007	-0.008	37.567	0.012	0.012	0.000	0.000	0.000	0.000
194	A	293	ASN	0	-0.082	-0.049	39.869	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	294	ILE	0	0.076	0.049	34.868	0.149	0.149	0.000	0.000	0.000	0.000
196	A	295	SER	0	-0.018	0.026	38.937	-0.297	-0.297	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.877	0.939	39.470	-7.326	-7.326	0.000	0.000	0.000	0.000
198	A	297	TRP	0	-0.043	-0.022	40.924	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.870	-0.918	41.763	6.767	6.767	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.009	-0.020	40.837	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	300	ASP	-1	-0.780	-0.857	44.412	6.337	6.337	0.000	0.000	0.000	0.000
202	A	301	ASP	-1	-0.879	-0.935	44.812	6.940	6.940	0.000	0.000	0.000	0.000
203	A	302	SER	0	-0.124	-0.064	46.464	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	303	SER	0	-0.065	-0.053	47.976	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	304	GLU	-1	-0.722	-0.844	44.695	6.729	6.729	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.856	0.926	46.776	-6.447	-6.447	0.000	0.000	0.000	0.000
207	A	306	HIS	0	-0.018	-0.012	45.622	0.030	0.030	0.000	0.000	0.000	0.000
208	A	307	ALA	0	-0.020	0.000	43.899	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	308	TYR	0	-0.028	-0.066	39.392	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	309	SER	0	0.002	-0.028	43.175	0.041	0.041	0.000	0.000	0.000	0.000
211	A	310	TRP	0	-0.070	-0.044	38.040	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	311	ASP	-1	-0.810	-0.909	41.534	7.047	7.047	0.000	0.000	0.000	0.000
213	A	312	ILE	0	0.056	0.013	35.581	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	313	ASN	0	0.043	0.049	38.737	0.257	0.257	0.000	0.000	0.000	0.000
215	A	314	ARG	1	0.825	0.902	39.723	-6.618	-6.618	0.000	0.000	0.000	0.000
216	A	315	ALA	0	-0.035	-0.023	39.825	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	316	LEU	0	0.021	0.002	34.322	0.021	0.021	0.000	0.000	0.000	0.000
218	A	317	LYS	1	0.884	0.957	36.587	-7.039	-7.039	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.787	-0.870	37.121	7.484	7.484	0.000	0.000	0.000	0.000
220	A	319	ASN	0	0.012	0.008	35.303	0.061	0.061	0.000	0.000	0.000	0.000
221	A	320	ILE	0	0.017	0.001	31.766	0.227	0.227	0.000	0.000	0.000	0.000
222	A	321	THR	0	-0.047	-0.049	33.091	0.170	0.170	0.000	0.000	0.000	0.000
223	A	322	ASP	-1	-0.934	-0.974	35.045	8.199	8.199	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.036	-0.013	30.794	0.086	0.086	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.060	-0.019	29.093	0.300	0.300	0.000	0.000	0.000	0.000
226	A	325	TRP	0	-0.018	-0.041	31.304	0.061	0.061	0.000	0.000	0.000	0.000
227	A	326	GLY	0	0.052	0.031	34.166	-0.194	-0.194	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.093	-0.045	34.383	-0.170	-0.170	0.000	0.000	0.000	0.000
229	A	328	GLU	-1	-0.951	-0.957	33.758	8.675	8.675	0.000	0.000	0.000	0.000
230	A	329	SER	0	-0.037	-0.030	36.923	-0.264	-0.264	0.000	0.000	0.000	0.000
231	A	330	ASN	0	-0.059	-0.041	39.038	-0.093	-0.093	0.000	0.000	0.000	0.000
232	A	331	TYR	0	0.068	0.034	37.369	0.033	0.033	0.000	0.000	0.000	0.000
233	A	332	GLU	-1	-0.847	-0.924	39.961	6.941	6.941	0.000	0.000	0.000	0.000
234	A	333	ALA	0	-0.094	-0.041	42.680	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	334	ILE	0	-0.004	-0.005	36.376	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	335	LYS	1	0.837	0.906	38.876	-7.094	-7.094	0.000	0.000	0.000	0.000
237	A	336	GLU	-1	-0.895	-0.935	39.931	7.032	7.032	0.000	0.000	0.000	0.000
238	A	337	GLY	0	-0.041	-0.017	40.297	-0.080	-0.080	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.078	-0.030	34.706	0.180	0.180	0.000	0.000	0.000	0.000
240	A	339	ASN	0	-0.014	0.010	34.904	-0.239	-0.239	0.000	0.000	0.000	0.000
241	A	340	ILE	0	0.023	0.002	32.799	0.262	0.262	0.000	0.000	0.000	0.000
242	A	341	ARG	1	0.743	0.841	31.312	-8.620	-8.620	0.000	0.000	0.000	0.000
243	A	342	TYR	0	0.035	0.010	31.027	0.351	0.351	0.000	0.000	0.000	0.000
244	A	343	LEU	0	-0.008	-0.006	26.478	-0.109	-0.109	0.000	0.000	0.000	0.000
245	A	344	ASP	-1	-0.760	-0.900	25.746	11.048	11.048	0.000	0.000	0.000	0.000
246	A	345	LEU	0	-0.022	-0.003	28.605	-0.127	-0.127	0.000	0.000	0.000	0.000
247	A	346	LYS	1	0.816	0.913	25.057	-11.070	-11.070	0.000	0.000	0.000	0.000
248	A	347	GLN	0	-0.012	-0.023	28.102	-0.233	-0.233	0.000	0.000	0.000	0.000
249	A	348	ASN	0	-0.055	-0.062	25.844	0.178	0.178	0.000	0.000	0.000	0.000
250	A	349	CYS	0	-0.035	-0.008	28.043	-0.234	-0.234	0.000	0.000	0.000	0.000
251	A	350	ASP	-1	-0.842	-0.905	27.582	10.119	10.119	0.000	0.000	0.000	0.000
252	A	351	GLY	0	0.008	0.022	30.801	-0.248	-0.248	0.000	0.000	0.000	0.000
253	A	352	LEU	0	-0.036	-0.012	30.718	0.305	0.305	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.011	-0.007	25.437	0.046	0.046	0.000	0.000	0.000	0.000
255	A	354	ILE	0	0.007	-0.002	28.779	0.048	0.048	0.000	0.000	0.000	0.000
256	A	355	LEU	0	0.003	0.020	23.938	0.208	0.208	0.000	0.000	0.000	0.000
257	A	356	ALA	0	0.017	0.004	27.335	-0.298	-0.298	0.000	0.000	0.000	0.000
258	A	357	ALA	0	-0.019	0.002	27.353	0.319	0.319	0.000	0.000	0.000	0.000
259	A	358	ALA	0	0.026	-0.002	28.593	-0.409	-0.409	0.000	0.000	0.000	0.000
260	A	359	TRP	0	0.004	-0.010	29.739	0.370	0.370	0.000	0.000	0.000	0.000
261	A	360	HIS	0	0.043	0.010	31.878	-0.490	-0.490	0.000	0.000	0.000	0.000
262	A	361	SER	0	-0.004	-0.021	34.094	0.142	0.142	0.000	0.000	0.000	0.000
263	A	362	ALA	0	-0.025	-0.001	35.235	0.028	0.028	0.000	0.000	0.000	0.000
264	A	363	ASP	-1	-0.806	-0.860	32.032	8.818	8.818	0.000	0.000	0.000	0.000
265	A	364	ASN	0	-0.070	-0.036	32.429	0.210	0.210	0.000	0.000	0.000	0.000
266	A	365	PRO	0	-0.025	-0.013	27.376	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	366	CYS	0	-0.012	0.004	29.820	0.039	0.039	0.000	0.000	0.000	0.000
268	A	367	LEU	0	-0.019	-0.002	24.114	0.249	0.249	0.000	0.000	0.000	0.000
269	A	368	ILE	0	-0.034	-0.005	25.464	-0.408	-0.408	0.000	0.000	0.000	0.000
270	A	369	TYR	0	0.058	0.027	24.960	0.635	0.635	0.000	0.000	0.000	0.000
271	A	370	TYR	0	0.020	0.005	22.928	-0.395	-0.395	0.000	0.000	0.000	0.000
272	A	371	SER	0	0.014	0.019	24.278	0.365	0.365	0.000	0.000	0.000	0.000
273	A	372	LEU	0	-0.015	-0.011	21.761	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	373	ILE	0	-0.009	-0.014	26.366	-0.134	-0.134	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.025	-0.009	27.939	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	375	ILE	0	0.004	-0.005	30.768	-0.223	-0.223	0.000	0.000	0.000	0.000
277	A	376	GLU	-1	-0.857	-0.928	34.074	8.288	8.288	0.000	0.000	0.000	0.000
278	A	377	ASP	-1	-0.793	-0.838	36.335	7.595	7.595	0.000	0.000	0.000	0.000
279	A	378	ASN	0	0.006	-0.001	38.160	0.025	0.025	0.000	0.000	0.000	0.000
280	A	379	GLY	0	-0.045	-0.009	41.208	-0.166	-0.166	0.000	0.000	0.000	0.000
281	A	380	CYS	0	0.011	-0.019	43.042	0.116	0.116	0.000	0.000	0.000	0.000
282	A	381	GLN	0	-0.088	-0.027	44.405	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	382	MET	0	0.054	0.042	38.451	0.047	0.047	0.000	0.000	0.000	0.000
284	A	383	SER	0	-0.018	0.000	39.413	-0.128	-0.128	0.000	0.000	0.000	0.000
285	A	384	ASP	-1	-0.912	-0.962	40.740	6.973	6.973	0.000	0.000	0.000	0.000
286	A	385	ALA	0	-0.069	-0.035	36.876	0.088	0.088	0.000	0.000	0.000	0.000
287	A	386	VAL	0	0.017	0.017	34.082	0.097	0.097	0.000	0.000	0.000	0.000
288	A	387	THR	0	-0.058	-0.024	30.277	0.104	0.104	0.000	0.000	0.000	0.000
289	A	388	VAL	0	0.004	-0.010	29.493	0.099	0.099	0.000	0.000	0.000	0.000
290	A	389	GLU	-1	-0.858	-0.914	22.786	12.082	12.082	0.000	0.000	0.000	0.000
291	A	390	VAL	0	-0.018	-0.016	24.665	0.172	0.172	0.000	0.000	0.000	0.000
292	A	391	THR	0	-0.019	-0.021	20.130	0.551	0.551	0.000	0.000	0.000	0.000
293	A	392	GLN	0	-0.031	-0.030	14.843	0.313	0.313	0.000	0.000	0.000	0.000
294	A	393	TYR	0	-0.046	-0.007	18.317	0.591	0.591	0.000	0.000	0.000	0.000
295	A	394	ASN	0	0.015	-0.007	19.423	-0.835	-0.835	0.000	0.000	0.000	0.000
296	A	395	PRO	0	-0.010	0.015	20.696	0.059	0.059	0.000	0.000	0.000	0.000
297	A	396	PRO	0	0.026	-0.012	21.779	-0.419	-0.419	0.000	0.000	0.000	0.000
298	A	397	PHE	0	0.020	0.009	24.985	0.131	0.131	0.000	0.000	0.000	0.000
299	A	398	GLN	0	-0.088	-0.036	25.111	0.114	0.114	0.000	0.000	0.000	0.000
300	A	399	SER	0	0.016	-0.027	28.738	-0.415	-0.415	0.000	0.000	0.000	0.000
301	A	400	GLU	-1	-0.780	-0.866	29.668	8.751	8.751	0.000	0.000	0.000	0.000
302	A	401	ASP	-1	-0.885	-0.932	30.752	9.000	9.000	0.000	0.000	0.000	0.000
303	A	402	LEU	0	-0.062	-0.034	25.996	0.183	0.183	0.000	0.000	0.000	0.000
304	A	403	ILE	0	-0.068	-0.011	25.657	0.485	0.485	0.000	0.000	0.000	0.000
305	A	404	LEU	0	0.033	0.035	23.864	-0.164	-0.164	0.000	0.000	0.000	0.000
306	A	405	CYS	0	-0.061	-0.053	21.533	0.727	0.727	0.000	0.000	0.000	0.000
307	A	406	GLN	0	-0.026	0.019	21.548	-0.175	-0.175	0.000	0.000	0.000	0.000
308	A	407	LEU	0	-0.005	0.001	21.304	0.634	0.634	0.000	0.000	0.000	0.000
309	A	408	THR	0	-0.012	-0.007	18.956	-0.507	-0.507	0.000	0.000	0.000	0.000
310	A	409	VAL	0	0.026	-0.010	20.796	0.321	0.321	0.000	0.000	0.000	0.000
311	A	410	PRO	0	0.006	0.018	17.957	-0.359	-0.359	0.000	0.000	0.000	0.000
312	A	411	ASN	0	0.016	0.019	20.429	-0.890	-0.890	0.000	0.000	0.000	0.000
313	A	412	PHE	0	0.048	0.022	22.312	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	413	SER	0	-0.021	-0.028	24.647	-0.302	-0.302	0.000	0.000	0.000	0.000
315	A	414	ASN	0	0.007	0.040	18.163	-0.325	-0.325	0.000	0.000	0.000	0.000
316	A	415	GLN	0	-0.011	-0.027	22.417	0.155	0.155	0.000	0.000	0.000	0.000
317	A	416	THR	0	0.028	0.016	16.601	0.306	0.306	0.000	0.000	0.000	0.000
318	A	417	ALA	0	-0.002	0.019	19.403	-0.316	-0.316	0.000	0.000	0.000	0.000
319	A	418	TYR	0	0.015	-0.002	13.241	0.381	0.381	0.000	0.000	0.000	0.000
320	A	419	LEU	0	0.032	0.020	17.637	-0.651	-0.651	0.000	0.000	0.000	0.000
321	A	420	TYR	0	-0.035	-0.023	16.667	1.147	1.147	0.000	0.000	0.000	0.000
322	A	421	ASN	0	0.087	0.045	17.016	-0.129	-0.129	0.000	0.000	0.000	0.000
323	A	422	GLU	-1	-0.886	-0.943	17.370	13.589	13.589	0.000	0.000	0.000	0.000
324	A	423	SER	0	-0.066	-0.039	14.850	0.689	0.689	0.000	0.000	0.000	0.000
325	A	424	ALA	0	-0.014	-0.023	12.308	1.547	1.547	0.000	0.000	0.000	0.000
326	A	425	VAL	0	0.035	0.017	12.154	-1.273	-1.273	0.000	0.000	0.000	0.000
327	A	426	TYR	0	0.005	-0.019	12.421	1.668	1.668	0.000	0.000	0.000	0.000
328	A	427	VAL	0	-0.020	0.000	11.726	-0.901	-0.901	0.000	0.000	0.000	0.000
329	A	428	CYS	0	-0.015	-0.016	14.641	0.065	0.065	0.000	0.000	0.000	0.000
330	A	429	SER	0	0.026	0.011	18.070	0.265	0.265	0.000	0.000	0.000	0.000
331	A	430	THR	0	0.006	-0.005	20.613	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	431	GLY	0	0.037	0.017	24.264	0.115	0.115	0.000	0.000	0.000	0.000
333	A	432	THR	0	-0.051	-0.043	26.974	0.009	0.009	0.000	0.000	0.000	0.000
334	A	433	GLY	0	0.117	0.073	23.254	0.066	0.066	0.000	0.000	0.000	0.000
335	A	434	LYS	1	0.861	0.942	22.562	-9.762	-9.762	0.000	0.000	0.000	0.000
336	A	435	PHE	0	-0.043	-0.042	22.561	0.089	0.089	0.000	0.000	0.000	0.000
337	A	436	SER	0	-0.033	-0.022	19.555	0.166	0.166	0.000	0.000	0.000	0.000
338	A	437	LEU	0	-0.020	0.002	14.199	0.111	0.111	0.000	0.000	0.000	0.000
339	A	438	PRO	0	0.013	0.010	12.316	-0.568	-0.568	0.000	0.000	0.000	0.000
340	A	439	GLN	0	-0.001	0.024	13.462	0.963	0.963	0.000	0.000	0.000	0.000
341	A	440	GLU	-1	-0.718	-0.814	7.054	31.121	31.121	0.000	0.000	0.000	0.000
342	A	441	LYS	1	0.917	0.983	11.089	-19.858	-19.858	0.000	0.000	0.000	0.000
343	A	442	ILE	0	0.003	0.000	6.890	1.847	1.847	0.000	0.000	0.000	0.000
344	A	443	VAL	0	-0.050	-0.034	7.547	-2.204	-2.204	0.000	0.000	0.000	0.000
345	A	444	PHE	0	0.032	0.015	7.990	2.344	2.344	0.000	0.000	0.000	0.000
346	A	445	ASN	0	0.023	-0.005	10.594	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	446	ALA	0	-0.014	0.006	9.549	-1.029	-1.029	0.000	0.000	0.000	0.000
348	A	447	GLN	0	-0.036	-0.036	11.595	0.552	0.552	0.000	0.000	0.000	0.000
349	A	448	GLY	0	0.039	0.031	14.201	-0.209	-0.209	0.000	0.000	0.000	0.000
350	A	449	ASP	-1	-0.810	-0.873	11.219	21.458	21.458	0.000	0.000	0.000	0.000
351	A	450	SER	0	-0.029	-0.021	14.204	-0.907	-0.907	0.000	0.000	0.000	0.000
352	A	451	VAL	0	-0.031	-0.003	13.857	0.480	0.480	0.000	0.000	0.000	0.000
353	A	452	LEU	0	-0.007	-0.012	16.123	-0.818	-0.818	0.000	0.000	0.000	0.000
354	A	453	GLY	0	0.019	0.000	18.462	-0.888	-0.888	0.000	0.000	0.000	0.000
355	A	454	ALA	0	-0.016	-0.013	17.924	1.007	1.007	0.000	0.000	0.000	0.000
356	A	455	GLY	0	0.008	0.013	19.060	-0.808	-0.808	0.000	0.000	0.000	0.000
357	A	456	ALA	0	-0.009	0.010	19.200	0.779	0.779	0.000	0.000	0.000	0.000
358	A	457	CYS	0	-0.001	0.007	19.870	-0.574	-0.574	0.000	0.000	0.000	0.000
359	A	458	GLY	0	0.019	0.002	20.433	0.480	0.480	0.000	0.000	0.000	0.000
360	A	459	GLY	0	0.011	0.014	21.452	0.135	0.135	0.000	0.000	0.000	0.000
361	A	460	VAL	0	-0.078	-0.031	15.495	0.568	0.568	0.000	0.000	0.000	0.000
362	A	461	PRO	0	0.043	0.018	14.401	-0.522	-0.522	0.000	0.000	0.000	0.000
363	A	462	ILE	0	-0.044	-0.028	14.831	1.118	1.118	0.000	0.000	0.000	0.000
364	A	463	ILE	0	-0.002	-0.010	13.031	-0.765	-0.765	0.000	0.000	0.000	0.000
365	A	464	PHE	0	0.016	-0.015	15.101	0.490	0.490	0.000	0.000	0.000	0.000
366	A	465	SER	0	-0.035	-0.038	12.811	-0.163	-0.163	0.000	0.000	0.000	0.000
367	A	466	ARG	1	0.915	0.950	14.894	-14.290	-14.290	0.000	0.000	0.000	0.000
368	A	467	ASN	0	-0.028	-0.022	12.708	-1.472	-1.472	0.000	0.000	0.000	0.000
369	A	468	SER	0	-0.042	-0.023	10.697	1.015	1.015	0.000	0.000	0.000	0.000
370	A	469	GLY	0	-0.013	0.009	12.912	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	470	LEU	0	-0.025	0.001	15.080	0.129	0.129	0.000	0.000	0.000	0.000
372	A	471	VAL	0	0.012	0.013	9.886	0.836	0.836	0.000	0.000	0.000	0.000
373	A	472	SER	0	-0.023	0.000	11.995	-1.242	-1.242	0.000	0.000	0.000	0.000
374	A	473	ILE	0	0.000	0.007	9.301	2.186	2.186	0.000	0.000	0.000	0.000
375	A	474	THR	0	-0.021	-0.014	9.715	-1.865	-1.865	0.000	0.000	0.000	0.000
376	A	475	SER	0	0.019	-0.005	9.238	1.939	1.939	0.000	0.000	0.000	0.000
377	A	476	ARG	1	0.823	0.908	2.487	-47.916	-47.214	0.592	-0.379	-0.914	0.001
378	A	477	GLU	-1	-0.973	-0.973	9.897	21.719	21.719	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLU)