FMO DATABASE

FMODB ID: 76KKK

Calculation Name: 2V6B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V6B

Chain ID: A

ChEMBL ID:

UniProt ID: P50933

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	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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3436636.885951
FMO2-HF: Nuclear repulsion	3335114.95741
FMO2-HF: Total energy	-101521.928542
FMO2-MP2: Total energy	-101820.467171

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:22:MET)

Summations of interaction energy for fragment #1(A:22:MET)

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.
-27.813	-18.812	18.799	-9.869	-17.929	-0.047

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.005

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	24	VAL	0	-0.016	-0.009	3.880	0.016	2.038	-0.020	-1.035	-0.967	0.003
4	A	25	GLY	0	0.051	0.026	6.726	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	26	VAL	0	-0.047	-0.022	10.555	0.208	0.208	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.038	0.019	13.390	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	28	GLY	0	0.010	0.007	16.813	0.068	0.068	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.030	-0.036	17.503	0.012	0.012	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.050	0.028	19.516	0.026	0.026	0.000	0.000	0.000	0.000
10	A	31	PHE	0	0.043	0.002	20.017	0.001	0.001	0.000	0.000	0.000	0.000
11	A	32	VAL	0	0.009	0.023	17.776	0.030	0.030	0.000	0.000	0.000	0.000
12	A	33	GLY	0	0.037	0.026	15.842	0.042	0.042	0.000	0.000	0.000	0.000
13	A	34	SER	0	0.017	-0.027	15.233	0.002	0.002	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.066	-0.046	16.250	0.028	0.028	0.000	0.000	0.000	0.000
15	A	36	ALA	0	-0.010	-0.012	12.860	0.086	0.086	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.001	0.010	11.489	0.110	0.110	0.000	0.000	0.000	0.000
17	A	38	PHE	0	0.042	0.015	11.795	0.069	0.069	0.000	0.000	0.000	0.000
18	A	39	ALA	0	-0.038	-0.020	13.190	0.089	0.089	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.022	-0.025	6.795	0.274	0.274	0.000	0.000	0.000	0.000
20	A	41	VAL	0	0.016	0.022	8.630	0.389	0.389	0.000	0.000	0.000	0.000
21	A	42	LEU	0	-0.006	0.005	10.100	0.155	0.155	0.000	0.000	0.000	0.000
22	A	43	ARG	1	0.762	0.838	9.932	-1.613	-1.613	0.000	0.000	0.000	0.000
23	A	44	GLY	0	0.028	0.027	7.586	0.226	0.226	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.076	-0.068	5.820	1.213	1.368	-0.001	-0.012	-0.142	0.000
25	A	46	CYS	0	-0.088	-0.049	2.416	3.028	5.253	1.307	-1.398	-2.134	-0.005
26	A	47	SER	0	0.067	0.047	2.108	-5.199	-4.741	4.335	-1.743	-3.050	-0.023
27	A	48	GLU	-1	-0.833	-0.901	4.105	-2.165	-1.617	0.000	-0.132	-0.416	0.000
28	A	49	LEU	0	-0.013	-0.003	5.875	-0.315	-0.315	0.000	0.000	0.000	0.000
29	A	50	VAL	0	0.010	0.018	8.723	0.186	0.186	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.029	-0.009	11.752	0.110	0.110	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.024	0.002	14.691	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.773	-0.888	17.327	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.853	0.920	20.855	0.229	0.229	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.912	-0.948	23.794	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.907	-0.970	22.125	-0.368	-0.368	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.897	-0.937	22.786	-0.230	-0.230	0.000	0.000	0.000	0.000
37	A	58	ARG	1	0.798	0.899	22.352	0.121	0.121	0.000	0.000	0.000	0.000
38	A	59	ALA	0	-0.027	-0.019	18.926	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	60	GLN	0	-0.027	-0.024	19.011	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.035	0.018	20.226	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.780	-0.863	18.606	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.012	-0.003	15.971	0.007	0.007	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.897	-0.946	16.359	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.964	-0.976	19.046	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.006	-0.011	13.430	0.038	0.038	0.000	0.000	0.000	0.000
46	A	67	ALA	0	-0.022	-0.008	13.909	0.033	0.033	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.095	-0.048	14.799	0.025	0.025	0.000	0.000	0.000	0.000
48	A	69	ALA	0	-0.052	-0.017	14.886	0.054	0.054	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.010	0.007	11.394	0.119	0.119	0.000	0.000	0.000	0.000
50	A	71	PRO	0	-0.020	0.009	11.116	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.028	-0.021	12.336	0.040	0.040	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.069	-0.030	13.326	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	74	HIS	0	-0.055	-0.017	7.902	0.398	0.398	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.007	0.018	8.711	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.006	-0.028	6.465	0.190	0.190	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.796	0.900	7.573	2.027	2.027	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.023	0.007	9.159	-0.370	-0.370	0.000	0.000	0.000	0.000
58	A	79	TRP	0	-0.099	-0.065	8.816	0.001	0.001	0.000	0.000	0.000	0.000
59	A	80	HIS	0	0.042	0.032	14.304	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.036	0.015	16.647	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.063	0.033	18.115	0.035	0.035	0.000	0.000	0.000	0.000
62	A	85	HIS	0	0.005	-0.026	16.748	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.023	-0.004	15.722	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.816	-0.895	13.407	-1.081	-1.081	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.037	-0.021	11.318	-0.276	-0.276	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.032	0.028	10.424	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.912	-0.956	7.159	-1.940	-1.940	0.000	0.000	0.000	0.000
68	A	91	ALA	0	-0.027	0.004	5.970	-0.957	-0.957	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.018	-0.024	2.545	-3.403	-1.896	1.304	-1.282	-1.528	-0.014
70	A	93	VAL	0	-0.041	-0.017	6.022	0.653	0.653	0.000	0.000	0.000	0.000
71	A	94	VAL	0	0.031	0.012	8.473	-0.327	-0.327	0.000	0.000	0.000	0.000
72	A	95	ILE	0	0.001	0.007	9.995	0.164	0.164	0.000	0.000	0.000	0.000
73	A	96	LEU	0	-0.009	0.005	13.195	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	97	THR	0	-0.056	-0.034	16.679	0.066	0.066	0.000	0.000	0.000	0.000
75	A	98	ALA	0	0.007	0.016	19.263	0.032	0.032	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.020	-0.002	28.081	0.003	0.003	0.000	0.000	0.000	0.000
77	A	113	LEU	0	0.040	0.019	29.699	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.784	-0.887	30.138	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.966	0.984	30.306	0.062	0.062	0.000	0.000	0.000	0.000
80	A	116	ASN	0	0.036	0.010	26.010	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.017	0.013	26.663	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.858	-0.913	28.197	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.037	-0.015	24.200	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	120	PHE	0	0.002	-0.009	21.520	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.793	0.859	24.204	0.070	0.070	0.000	0.000	0.000	0.000
86	A	122	GLU	-1	-0.903	-0.937	24.901	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	123	LEU	0	-0.012	-0.011	20.754	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	124	VAL	0	0.001	0.008	19.663	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	125	PRO	0	0.034	0.019	19.574	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	126	GLN	0	-0.077	-0.051	20.509	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	127	ILE	0	0.009	0.012	14.404	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.011	-0.007	15.879	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	129	ARG	1	0.807	0.907	17.437	0.392	0.392	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.028	-0.015	15.176	0.006	0.006	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.005	0.003	11.126	-0.132	-0.132	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.006	0.010	12.800	0.049	0.049	0.000	0.000	0.000	0.000
97	A	132	ASP	-1	-0.881	-0.937	10.725	-0.574	-0.574	0.000	0.000	0.000	0.000
98	A	133	ALA	0	-0.036	0.001	9.274	0.014	0.014	0.000	0.000	0.000	0.000
99	A	134	VAL	0	-0.048	-0.024	9.751	0.155	0.155	0.000	0.000	0.000	0.000
100	A	135	LEU	0	0.038	0.018	11.608	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	136	LEU	0	-0.031	-0.016	12.192	0.100	0.100	0.000	0.000	0.000	0.000
102	A	137	VAL	0	0.030	0.010	14.525	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	138	THR	0	-0.064	-0.061	16.068	0.060	0.060	0.000	0.000	0.000	0.000
104	A	139	SER	0	0.009	0.011	19.142	0.025	0.025	0.000	0.000	0.000	0.000
105	A	140	ASN	0	0.000	0.003	22.355	0.004	0.004	0.000	0.000	0.000	0.000
106	A	141	PRO	0	0.033	-0.009	25.666	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	142	VAL	0	0.049	0.035	20.905	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	143	ASP	-1	-0.797	-0.843	23.413	0.082	0.082	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.070	0.030	25.295	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.022	-0.006	23.722	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.017	-0.026	20.374	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.801	-0.890	22.636	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.036	-0.004	25.502	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	149	ALA	0	0.014	-0.006	20.272	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	150	THR	0	-0.032	-0.031	21.722	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.068	-0.040	22.712	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	152	LEU	0	-0.053	-0.016	23.331	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	153	ALA	0	-0.001	0.014	18.667	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	154	PRO	0	0.003	0.010	20.080	0.010	0.010	0.000	0.000	0.000	0.000
120	A	155	GLY	0	-0.047	-0.034	20.608	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.008	0.011	13.460	0.010	0.010	0.000	0.000	0.000	0.000
122	A	159	PRO	0	-0.041	-0.022	13.324	0.047	0.047	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.002	0.009	15.222	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.037	-0.011	13.445	0.054	0.054	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.039	0.029	17.433	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.006	-0.027	17.325	0.030	0.030	0.000	0.000	0.000	0.000
127	A	164	GLY	0	0.002	0.002	18.227	0.039	0.039	0.000	0.000	0.000	0.000
128	A	165	THR	0	0.042	0.014	21.801	0.014	0.014	0.000	0.000	0.000	0.000
129	A	166	VAL	0	-0.053	-0.007	16.741	0.031	0.031	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.053	-0.034	20.168	0.053	0.053	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.731	-0.852	21.190	0.218	0.218	0.000	0.000	0.000	0.000
132	A	169	SER	0	0.052	-0.008	22.576	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	170	ALA	0	-0.074	-0.032	20.591	0.015	0.015	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.819	0.889	22.702	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	172	PHE	0	0.043	0.020	25.964	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.797	0.895	21.162	-0.406	-0.406	0.000	0.000	0.000	0.000
137	A	174	HIS	0	-0.009	0.000	24.570	0.018	0.018	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.016	-0.007	26.320	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	176	MET	0	-0.027	-0.003	29.087	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.001	0.006	27.004	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	178	GLN	0	0.004	0.002	29.035	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	179	HIS	0	-0.057	-0.033	30.662	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	180	ALA	0	0.033	0.002	31.802	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.022	0.006	32.846	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.067	-0.037	28.341	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	ASP	-1	-0.773	-0.880	22.761	0.433	0.433	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.021	0.014	23.339	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	185	THR	0	-0.105	-0.079	19.124	0.011	0.011	0.000	0.000	0.000	0.000
149	A	186	HIS	0	-0.019	-0.002	21.748	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.033	0.029	24.614	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	188	HIS	0	-0.029	-0.014	24.235	0.046	0.046	0.000	0.000	0.000	0.000
152	A	189	GLY	0	0.047	0.029	25.520	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.040	-0.041	22.555	0.034	0.034	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.028	0.026	25.979	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	192	LEU	0	-0.029	0.004	26.168	0.015	0.015	0.000	0.000	0.000	0.000
156	A	193	GLY	0	0.024	0.011	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	194	GLU	-1	-0.794	-0.863	27.581	0.059	0.059	0.000	0.000	0.000	0.000
158	A	195	HIS	0	-0.115	-0.059	24.335	0.004	0.004	0.000	0.000	0.000	0.000
159	A	196	GLY	0	0.007	-0.001	27.267	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.914	-0.959	30.091	0.078	0.078	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.065	-0.054	33.210	0.004	0.004	0.000	0.000	0.000	0.000
162	A	199	GLU	-1	-0.838	-0.900	28.008	0.154	0.154	0.000	0.000	0.000	0.000
163	A	200	VAL	0	0.001	-0.010	31.206	0.001	0.001	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.004	0.006	30.376	0.015	0.015	0.000	0.000	0.000	0.000
165	A	202	ALA	0	-0.008	0.012	29.869	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	203	TRP	0	0.001	-0.032	31.875	0.016	0.016	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.090	-0.063	34.222	0.005	0.005	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.079	-0.049	29.906	0.005	0.005	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.014	0.012	29.937	0.018	0.018	0.000	0.000	0.000	0.000
170	A	207	MET	0	-0.030	-0.010	28.896	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	208	VAL	0	-0.001	-0.013	28.916	0.019	0.019	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.014	0.007	28.368	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	209	GLY	0	-0.040	-0.009	28.933	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	209	MET	0	-0.020	0.006	29.873	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	209	PRO	0	0.049	0.015	32.436	0.012	0.012	0.000	0.000	0.000	0.000
176	A	210	VAL	0	0.007	-0.003	32.790	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	210	ALA	0	-0.020	-0.004	34.385	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	211	ASP	-1	-0.847	-0.932	37.164	0.133	0.133	0.000	0.000	0.000	0.000
179	A	212	PHE	0	-0.015	-0.013	32.866	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	213	MET	0	-0.009	0.005	36.123	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.036	-0.012	38.136	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	215	ALA	0	-0.040	-0.021	38.266	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	216	GLN	0	-0.025	-0.006	35.194	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.080	-0.029	39.308	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.008	-0.001	36.967	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	219	PRO	0	-0.037	-0.016	40.781	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	220	TRP	0	0.105	0.028	34.692	0.006	0.006	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.039	0.028	41.003	0.000	0.000	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.770	-0.883	41.614	0.103	0.103	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.011	-0.001	41.857	0.005	0.005	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.008	0.007	38.086	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.805	0.882	37.213	-0.109	-0.109	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.025	0.012	37.003	0.005	0.005	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.779	0.873	37.182	-0.114	-0.114	0.000	0.000	0.000	0.000
195	A	228	ILE	0	0.020	0.005	32.215	0.006	0.006	0.000	0.000	0.000	0.000
196	A	229	ASP	-1	-0.793	-0.887	32.945	0.139	0.139	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.805	-0.877	33.302	0.116	0.116	0.000	0.000	0.000	0.000
198	A	231	GLY	0	0.003	-0.003	32.409	0.000	0.000	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.065	-0.058	28.448	0.019	0.019	0.000	0.000	0.000	0.000
200	A	233	ARG	1	0.796	0.888	28.517	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	234	ASN	0	-0.051	-0.006	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	246	THR	0	0.027	0.018	25.606	0.002	0.002	0.000	0.000	0.000	0.000
203	A	247	TYR	0	0.043	-0.012	20.921	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	248	TYR	0	0.037	0.017	19.650	0.024	0.024	0.000	0.000	0.000	0.000
205	A	249	GLY	0	0.017	0.017	18.692	0.052	0.052	0.000	0.000	0.000	0.000
206	A	250	ILE	0	0.052	0.025	18.385	0.054	0.054	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.064	0.033	15.728	0.024	0.024	0.000	0.000	0.000	0.000
208	A	252	ALA	0	0.029	0.003	14.103	0.090	0.090	0.000	0.000	0.000	0.000
209	A	253	ALA	0	-0.064	-0.036	14.328	0.141	0.141	0.000	0.000	0.000	0.000
210	A	254	LEU	0	0.050	0.016	12.963	0.083	0.083	0.000	0.000	0.000	0.000
211	A	255	ALA	0	0.026	0.030	9.875	0.073	0.073	0.000	0.000	0.000	0.000
212	A	256	ARG	1	0.901	0.962	9.597	-0.280	-0.280	0.000	0.000	0.000	0.000
213	A	257	ILE	0	0.002	-0.002	11.363	0.143	0.143	0.000	0.000	0.000	0.000
214	A	258	THR	0	0.034	0.009	5.924	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.778	-0.836	6.266	2.932	2.932	0.000	0.000	0.000	0.000
216	A	260	ALA	0	-0.085	-0.037	7.325	0.166	0.166	0.000	0.000	0.000	0.000
217	A	261	VAL	0	0.005	0.016	7.200	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	262	LEU	0	-0.005	-0.019	2.251	-2.125	-1.050	2.807	-0.825	-3.056	-0.002
219	A	263	ARG	1	0.837	0.898	2.362	-17.409	-16.490	9.066	-3.421	-6.564	-0.006
220	A	264	ASP	-1	-0.815	-0.873	4.151	-0.064	0.028	0.001	-0.021	-0.072	0.000
221	A	265	ARG	1	0.901	0.958	7.517	-1.815	-1.815	0.000	0.000	0.000	0.000
222	A	266	ARG	1	0.818	0.890	9.305	-0.506	-0.506	0.000	0.000	0.000	0.000
223	A	267	ALA	0	0.003	0.017	12.378	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	268	VAL	0	0.022	0.013	14.103	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	269	LEU	0	-0.028	-0.018	13.767	0.042	0.042	0.000	0.000	0.000	0.000
226	A	270	THR	0	-0.007	0.006	18.303	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	271	VAL	0	0.012	0.001	16.085	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	272	SER	0	-0.008	-0.039	19.529	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	273	ALA	0	0.057	0.010	20.291	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	274	PRO	0	0.048	0.031	22.414	0.011	0.011	0.000	0.000	0.000	0.000
231	A	275	THR	0	-0.035	-0.007	25.443	0.016	0.016	0.000	0.000	0.000	0.000
232	A	276	PRO	0	0.005	-0.006	27.841	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	277	GLU	-1	-0.898	-0.938	30.832	0.084	0.084	0.000	0.000	0.000	0.000
234	A	278	TYR	0	0.016	-0.002	30.772	0.000	0.000	0.000	0.000	0.000	0.000
235	A	283	GLY	0	-0.023	-0.005	32.168	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	285	VAL	0	0.007	0.009	30.070	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	286	SER	0	-0.034	-0.025	24.086	0.010	0.010	0.000	0.000	0.000	0.000
238	A	287	LEU	0	-0.017	0.004	25.436	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	288	SER	0	0.017	0.018	23.753	0.018	0.018	0.000	0.000	0.000	0.000
240	A	289	LEU	0	0.015	0.003	23.744	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	290	PRO	0	-0.022	0.005	21.877	0.020	0.020	0.000	0.000	0.000	0.000
242	A	291	ARG	1	0.835	0.892	18.885	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	292	VAL	0	-0.026	0.005	15.342	0.058	0.058	0.000	0.000	0.000	0.000
244	A	293	VAL	0	-0.004	-0.003	11.935	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	294	GLY	0	0.029	0.004	10.177	0.144	0.144	0.000	0.000	0.000	0.000
246	A	295	ARG	1	0.823	0.895	6.732	0.381	0.381	0.000	0.000	0.000	0.000
247	A	296	GLN	0	0.014	0.005	9.217	-0.169	-0.169	0.000	0.000	0.000	0.000
248	A	297	GLY	0	0.048	0.036	12.063	-0.049	-0.049	0.000	0.000	0.000	0.000
249	A	298	VAL	0	-0.017	-0.016	13.861	0.085	0.085	0.000	0.000	0.000	0.000
250	A	299	LEU	0	-0.008	-0.004	13.033	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	301	SER	0	-0.019	-0.014	17.408	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	302	THR	0	0.010	0.007	20.231	0.024	0.024	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.026	-0.010	21.239	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	304	HIS	0	-0.023	-0.031	24.913	0.009	0.009	0.000	0.000	0.000	0.000
255	A	305	PRO	0	0.034	0.036	27.864	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	306	LYS	1	0.885	0.934	29.897	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	307	LEU	0	-0.007	0.005	31.858	0.000	0.000	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.054	-0.060	34.941	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	309	GLY	0	0.031	0.004	38.246	0.000	0.000	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.819	-0.896	40.682	0.077	0.077	0.000	0.000	0.000	0.000
261	A	311	GLU	-1	-0.718	-0.809	35.094	0.127	0.127	0.000	0.000	0.000	0.000
262	A	312	GLN	0	0.020	-0.007	34.593	0.008	0.008	0.000	0.000	0.000	0.000
263	A	313	GLN	0	-0.019	-0.002	36.862	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	314	LYS	1	0.844	0.907	36.889	-0.086	-0.086	0.000	0.000	0.000	0.000
265	A	315	LEU	0	0.015	0.017	30.680	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	316	GLU	-1	-0.888	-0.940	34.413	0.060	0.060	0.000	0.000	0.000	0.000
267	A	317	GLN	0	-0.055	-0.024	36.710	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	318	SER	0	-0.027	-0.020	33.106	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	319	ALA	0	0.023	0.002	33.192	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	320	GLY	0	-0.058	-0.036	34.138	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	321	VAL	0	-0.022	-0.008	35.530	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	322	LEU	0	0.036	0.022	29.870	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	323	ARG	1	0.832	0.922	33.359	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	324	GLY	0	-0.092	-0.034	34.358	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)