FMO DATABASE

FMODB ID: VKRZ1

Calculation Name: 3GMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L0W4

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5106650.338329
FMO2-HF: Nuclear repulsion	4978788.232036
FMO2-HF: Total energy	-127862.106292
FMO2-MP2: Total energy	-128241.834187

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-16.511	-14.646	8.996	-5.667	-5.193	-0.024

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.004

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	2	HIS	0	-0.022	-0.025	2.411	-5.399	-1.290	0.974	-2.328	-2.755	0.012
4	A	3	GLY	0	0.008	0.010	5.797	0.539	0.539	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.929	0.964	9.393	0.772	0.772	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.017	-0.014	11.540	0.003	0.003	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.015	0.008	14.752	0.054	0.054	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.035	-0.031	14.673	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.011	0.011	18.790	0.041	0.041	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.020	-0.030	16.939	0.022	0.022	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.924	0.962	22.147	0.243	0.243	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.049	0.039	25.939	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.015	0.002	28.538	0.013	0.013	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.027	-0.024	30.334	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.066	0.032	27.791	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.883	0.933	27.172	0.151	0.151	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.845	-0.914	28.255	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.066	-0.029	25.380	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.061	-0.010	22.758	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.059	-0.050	18.754	0.067	0.067	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.006	0.002	16.240	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.807	-0.868	13.485	-0.555	-0.555	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.022	-0.009	8.979	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.901	0.963	8.139	1.541	1.541	0.000	0.000	0.000	0.000
25	A	24	ASN	0	0.046	0.020	1.799	-12.168	-14.522	8.023	-3.332	-2.337	-0.036
26	A	25	ILE	0	-0.023	-0.011	4.532	1.257	1.367	-0.001	-0.007	-0.101	0.000
27	A	26	GLU	-1	-0.849	-0.918	5.262	-1.780	-1.780	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.021	-0.019	7.428	0.098	0.098	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.044	-0.010	9.399	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.857	0.919	12.725	0.919	0.919	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.859	-0.936	16.052	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.018	-0.013	19.036	0.029	0.029	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.816	-0.901	14.937	-0.744	-0.744	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.009	0.000	17.665	0.018	0.018	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.001	0.000	9.877	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.007	0.001	15.027	0.051	0.051	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.873	0.912	13.937	0.518	0.518	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.071	-0.024	16.066	0.099	0.099	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.046	-0.004	18.964	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.020	0.002	21.710	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.825	0.884	18.335	0.537	0.537	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.059	-0.002	25.295	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.003	0.003	26.916	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.074	-0.049	29.024	0.041	0.041	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.058	0.015	31.035	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.027	0.001	31.604	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.799	-0.907	27.069	-0.306	-0.306	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.014	-0.007	27.978	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.004	0.013	30.061	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.021	-0.006	27.489	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.001	0.020	25.913	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.035	-0.033	28.048	0.009	0.009	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.028	0.013	30.525	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.037	-0.012	31.609	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.033	-0.033	30.999	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.050	0.019	30.410	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.008	0.003	29.936	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.912	0.959	29.797	0.228	0.228	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.060	-0.009	25.146	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.035	0.020	22.489	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.053	0.004	22.444	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.018	-0.005	17.545	0.016	0.016	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.009	-0.013	19.863	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.007	0.008	14.995	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.005	0.007	19.533	0.027	0.027	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.019	0.011	21.803	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.032	-0.021	23.578	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.787	-0.908	25.928	-0.244	-0.244	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.048	0.018	24.470	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.019	0.010	24.394	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.063	0.013	20.468	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.019	0.000	18.291	0.050	0.050	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.004	0.006	17.761	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.786	-0.862	13.226	-0.612	-0.612	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.001	-0.005	11.451	0.147	0.147	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.008	-0.006	14.762	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.023	0.017	15.939	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.015	-0.018	16.901	0.041	0.041	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.039	-0.020	19.074	0.032	0.032	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.021	0.010	20.292	0.017	0.017	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.021	0.008	21.760	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.953	0.948	15.012	0.269	0.269	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.893	-0.929	21.203	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.057	-0.024	21.313	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.020	-0.014	16.383	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.003	-0.001	19.211	0.037	0.037	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.855	0.931	20.748	0.219	0.219	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.881	0.926	22.223	0.198	0.198	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.031	-0.022	21.912	0.024	0.024	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.020	0.007	23.893	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.031	-0.008	20.219	0.019	0.019	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.002	0.011	22.330	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.827	0.930	24.206	0.236	0.236	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.075	0.034	20.997	0.009	0.009	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.886	-0.920	14.560	-0.990	-0.990	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.031	0.031	19.254	0.034	0.034	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.023	-0.029	18.694	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	97	TRP	0	-0.041	-0.007	19.964	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.007	-0.036	14.133	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.849	-0.892	11.850	-1.265	-1.265	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.034	-0.041	10.107	0.020	0.020	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.034	0.001	13.944	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.814	0.906	12.032	1.137	1.137	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.016	-0.034	16.491	0.032	0.032	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.020	-0.018	19.687	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.038	-0.002	21.999	0.008	0.008	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.867	-0.909	23.343	-0.245	-0.245	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.031	-0.024	25.108	0.025	0.025	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.001	0.006	22.032	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.008	0.016	24.980	0.026	0.026	0.000	0.000	0.000	0.000
111	A	110	PRO	0	-0.018	-0.011	27.229	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.020	-0.010	27.883	0.012	0.012	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.010	0.017	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.900	-0.976	29.603	-0.178	-0.178	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.041	-0.017	31.727	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.027	0.010	32.243	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.733	-0.828	31.280	-0.200	-0.200	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.752	-0.866	26.211	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.005	-0.012	28.283	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.051	-0.047	30.870	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.042	0.009	29.028	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.059	-0.023	27.659	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.065	-0.053	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	MET	0	0.007	0.008	31.185	0.016	0.016	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.021	0.017	28.217	0.015	0.015	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.012	0.008	29.933	0.014	0.014	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.009	-0.017	33.279	0.019	0.019	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.067	0.030	34.944	0.012	0.012	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.014	0.020	33.646	0.009	0.009	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.002	-0.005	36.389	0.007	0.007	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.001	0.012	38.720	0.008	0.008	0.000	0.000	0.000	0.000
132	A	131	TRP	0	0.089	0.030	39.977	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.008	0.025	38.551	0.007	0.007	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.009	-0.018	41.714	0.008	0.008	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.032	-0.015	44.134	0.007	0.007	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.030	-0.032	43.984	0.005	0.005	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.829	-0.887	42.205	-0.128	-0.128	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.075	-0.042	43.736	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.017	-0.021	46.210	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.063	-0.010	48.402	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.012	0.021	49.620	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.069	-0.040	52.106	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.898	0.938	55.116	0.071	0.071	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.096	-0.068	56.825	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.799	-0.862	55.051	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.045	-0.040	56.199	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.006	0.014	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.013	0.003	52.734	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.033	0.021	46.366	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.060	0.026	47.370	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.012	-0.008	44.355	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	151	CYS	0	-0.009	0.026	44.741	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	152	GLY	0	-0.004	-0.008	45.704	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.015	-0.010	40.683	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.001	-0.006	37.881	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.042	0.018	39.146	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.037	0.027	40.831	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	HIS	1	0.839	0.898	42.588	0.127	0.127	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.004	0.017	38.511	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.058	0.023	43.240	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.007	-0.006	46.028	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.023	0.023	42.753	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.022	-0.001	43.044	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.069	-0.024	47.066	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.020	-0.009	50.212	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.046	-0.025	45.137	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.043	-0.033	46.489	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.051	0.002	50.673	0.007	0.007	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.082	0.044	48.762	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.875	0.936	54.353	0.067	0.067	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.024	-0.002	49.455	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.002	-0.003	53.442	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.004	-0.003	50.780	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.038	0.035	50.986	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.046	-0.043	49.064	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.989	0.990	44.477	0.113	0.113	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.015	0.012	48.040	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.082	0.051	51.925	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	LYS	1	0.943	0.976	46.905	0.099	0.099	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.011	-0.002	43.463	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	THR	0	0.058	0.043	48.703	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.761	-0.853	51.858	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.870	-0.923	46.573	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.009	-0.018	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.037	0.017	49.912	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	ARG	1	0.801	0.888	50.618	0.083	0.083	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.099	-0.055	45.330	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.027	0.017	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.024	0.000	51.258	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.005	0.002	52.913	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	TYR	0	0.011	-0.002	55.672	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	VAL	0	-0.035	-0.022	52.632	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.014	0.006	54.907	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.789	-0.869	54.296	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.027	-0.021	53.298	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.119	-0.062	54.503	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.076	-0.046	56.369	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.017	-0.006	58.755	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.024	0.021	59.000	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.025	0.009	54.510	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	TYR	0	0.006	-0.002	58.502	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.893	-0.964	60.773	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.023	-0.014	60.364	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.009	0.000	57.707	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.005	0.028	60.831	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.940	-0.960	64.268	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.047	-0.022	59.554	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.064	-0.049	60.771	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.042	-0.017	63.829	0.002	0.002	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.007	-0.006	66.611	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	ILE	0	-0.069	-0.016	63.597	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.064	0.030	61.660	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.054	-0.040	56.695	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.753	-0.852	56.452	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.029	0.008	51.783	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.008	0.000	51.565	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.007	0.005	44.944	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.752	-0.868	47.205	-0.107	-0.107	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.003	-0.011	42.661	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.072	-0.037	43.240	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.079	0.052	45.744	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.005	0.004	47.595	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.009	-0.025	50.238	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.854	-0.916	50.167	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.003	-0.004	50.299	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.001	-0.003	51.067	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.842	-0.915	54.340	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.035	-0.015	50.470	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.017	-0.013	53.486	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.017	-0.023	55.020	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.027	-0.004	57.164	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.076	-0.031	53.956	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.869	0.938	58.265	0.072	0.072	0.000	0.000	0.000	0.000
234	A	233	PRO	0	0.026	-0.004	59.893	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.078	-0.057	59.079	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.038	0.038	57.256	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.067	-0.044	49.782	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.002	-0.011	49.559	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.022	0.010	44.704	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.005	0.000	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.003	-0.012	40.755	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.064	-0.030	39.747	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.016	-0.010	40.566	0.006	0.006	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.043	-0.028	39.938	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.025	-0.023	42.324	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	GLY	0	-0.016	-0.007	42.557	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.036	-0.015	43.496	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.024	0.011	43.660	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	VAL	0	0.037	0.034	47.522	0.003	0.003	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.002	-0.009	50.441	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.011	-0.023	46.456	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.044	0.026	52.801	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.866	-0.927	56.072	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.022	0.016	52.866	0.002	0.002	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.022	0.022	55.004	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	THR	0	-0.045	-0.027	57.704	0.003	0.003	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.839	0.904	60.680	0.067	0.067	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.021	0.011	58.738	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.819	0.924	60.500	0.060	0.060	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.011	0.028	55.117	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	HIS	0	0.001	0.009	53.733	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.012	0.004	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.007	0.005	46.595	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ILE	0	0.005	0.011	41.606	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.037	0.018	38.433	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	265	HIS	0	-0.023	-0.025	36.462	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.066	0.032	33.008	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ARG	1	0.824	0.905	31.572	0.189	0.189	0.000	0.000	0.000	0.000
269	A	268	HIS	0	0.048	0.034	33.546	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	269	TRP	0	0.094	0.038	35.434	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.030	-0.040	31.151	0.008	0.008	0.000	0.000	0.000	0.000
272	A	271	ASP	-1	-0.909	-0.961	31.930	-0.222	-0.222	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.939	-0.950	34.610	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.061	-0.018	35.625	0.011	0.011	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.013	0.007	35.430	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.101	0.026	30.563	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.057	-0.030	32.668	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.903	0.932	35.072	0.132	0.132	0.000	0.000	0.000	0.000
279	A	278	TRP	0	-0.024	0.006	28.110	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	GLN	0	-0.038	-0.053	28.329	0.008	0.008	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.813	-0.868	33.341	-0.131	-0.131	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.051	-0.033	36.507	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.027	-0.002	31.138	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.824	0.898	32.926	0.161	0.161	0.000	0.000	0.000	0.000
285	A	284	HIS	0	0.009	0.019	36.347	0.005	0.005	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.011	0.004	35.767	0.005	0.005	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.032	-0.020	32.278	0.002	0.002	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.883	0.936	36.326	0.140	0.140	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.027	0.000	40.087	0.005	0.005	0.000	0.000	0.000	0.000
290	A	289	VAL	0	-0.036	-0.023	36.505	0.003	0.003	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.831	-0.908	36.880	-0.136	-0.136	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.083	-0.039	39.871	0.005	0.005	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.963	-0.980	42.338	-0.101	-0.101	0.000	0.000	0.000	0.000
294	A	293	GLN	0	-0.043	-0.019	43.799	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.030	-0.010	39.613	0.000	0.000	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.983	0.992	40.349	0.106	0.106	0.000	0.000	0.000	0.000
297	A	296	PHE	0	0.033	0.009	34.610	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	MET	0	-0.062	-0.024	36.957	0.009	0.009	0.000	0.000	0.000	0.000
299	A	298	LYS	1	1.028	1.013	37.022	0.114	0.114	0.000	0.000	0.000	0.000
300	A	299	VAL	0	0.035	0.003	32.667	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	300	HIS	0	-0.074	-0.020	35.070	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	SER	0	0.004	-0.009	32.780	0.004	0.004	0.000	0.000	0.000	0.000
303	A	302	THR	0	0.011	0.001	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.007	0.008	26.266	0.017	0.017	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.782	-0.871	20.713	-0.412	-0.412	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.016	-0.001	16.758	0.009	0.009	0.000	0.000	0.000	0.000
307	A	306	ALA	0	-0.026	-0.025	19.202	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.908	-0.946	20.528	-0.267	-0.267	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.031	0.002	22.066	0.030	0.030	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.842	0.921	24.238	0.285	0.285	0.000	0.000	0.000	0.000
311	A	310	ALA	0	0.027	0.021	26.849	0.017	0.017	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.037	0.019	27.347	0.014	0.014	0.000	0.000	0.000	0.000
313	A	312	VAL	0	-0.032	-0.029	27.263	0.012	0.012	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.876	-0.930	29.955	-0.152	-0.152	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.005	0.005	32.560	0.014	0.014	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.082	-0.050	31.544	0.011	0.011	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.037	-0.033	32.772	0.001	0.001	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.003	0.027	35.806	0.011	0.011	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.014	0.002	38.423	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.921	-0.970	41.885	-0.103	-0.103	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.775	0.921	35.609	0.164	0.164	0.000	0.000	0.000	0.000
322	A	321	THR	0	0.023	0.009	40.204	0.001	0.001	0.000	0.000	0.000	0.000
323	A	322	LYS	1	0.772	0.852	40.014	0.096	0.096	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.025	0.011	38.142	0.000	0.000	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.840	0.943	32.207	0.208	0.208	0.000	0.000	0.000	0.000
326	A	325	VAL	0	0.029	0.028	29.778	0.003	0.003	0.000	0.000	0.000	0.000
327	A	326	PHE	0	0.017	-0.012	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.004	0.007	22.862	0.007	0.007	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.028	-0.034	23.701	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.044	-0.024	18.217	-0.039	-0.039	0.000	0.000	0.000	0.000
331	A	330	TYR	0	-0.023	-0.020	19.047	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)