FMO DATABASE

FMODB ID: 7M23K

Calculation Name: 4FRW-A-Xray372

Preferred Name: Nectin-4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4FRW

Chain ID: A

ChEMBL ID: CHEMBL3712928

UniProt ID: Q96NY8

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	OptH
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017048.130781
FMO2-HF: Nuclear repulsion	1936399.041435
FMO2-HF: Total energy	-80649.089347
FMO2-MP2: Total energy	-80885.421855

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:32:GLY)

Summations of interaction energy for fragment #1(A:32:GLY)

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.
-4.772	-0.65	0.681	-2.444	-2.358	-0.014

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.000

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	34	LEU	0	-0.022	-0.034	3.799	-0.507	0.604	-0.018	-0.617	-0.477	0.002
4	A	35	GLU	-1	-0.864	-0.905	7.117	-0.476	-0.476	0.000	0.000	0.000	0.000
5	A	36	THR	0	-0.011	-0.036	9.297	0.091	0.091	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.042	-0.022	13.024	0.019	0.019	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.856	-0.924	16.334	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.062	-0.050	18.251	0.019	0.019	0.000	0.000	0.000	0.000
9	A	40	VAL	0	-0.020	0.018	20.303	0.000	0.000	0.000	0.000	0.000	0.000
10	A	41	THR	0	0.001	-0.011	22.725	0.016	0.016	0.000	0.000	0.000	0.000
11	A	42	VAL	0	-0.009	0.011	26.307	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	43	VAL	0	0.010	0.021	28.778	0.005	0.005	0.000	0.000	0.000	0.000
13	A	44	LEU	0	0.003	-0.026	32.396	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	45	GLY	0	-0.019	-0.011	34.067	0.002	0.002	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.020	0.008	30.177	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.813	-0.883	27.725	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	48	ALA	0	-0.035	-0.007	24.950	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	49	LYS	1	0.954	0.982	17.972	0.241	0.241	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.018	-0.004	19.586	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	51	PRO	0	-0.029	-0.010	15.016	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	52	CYS	0	-0.007	0.004	12.848	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	53	PHE	0	0.014	0.014	9.010	0.020	0.020	0.000	0.000	0.000	0.000
23	A	54	TYR	0	-0.031	-0.037	3.614	-0.569	-0.268	0.012	-0.126	-0.186	-0.001
24	A	55	ARG	1	0.826	0.924	4.191	1.055	1.165	-0.001	-0.019	-0.090	0.000
25	A	56	GLY	0	0.039	0.022	2.810	-2.134	-1.104	0.598	-0.870	-0.758	-0.008
26	A	57	ASP	-1	-0.911	-0.963	3.933	0.186	0.312	0.000	-0.032	-0.094	0.000
27	A	58	SER	0	-0.055	-0.053	5.441	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	59	GLY	0	-0.047	-0.016	7.562	0.000	0.000	0.000	0.000	0.000	0.000
29	A	60	GLU	-1	-0.851	-0.905	3.122	-2.461	-1.017	0.090	-0.780	-0.753	-0.007
30	A	61	GLN	0	-0.034	-0.020	7.847	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	62	VAL	0	0.016	0.013	9.358	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	63	GLY	0	-0.029	-0.009	11.251	0.063	0.063	0.000	0.000	0.000	0.000
33	A	64	GLN	0	-0.015	-0.038	14.320	0.044	0.044	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.010	0.019	13.548	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	66	ALA	0	0.000	-0.001	15.950	0.032	0.032	0.000	0.000	0.000	0.000
36	A	67	TRP	0	0.001	0.004	16.734	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.027	0.019	20.360	0.021	0.021	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.901	0.956	22.169	0.075	0.075	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.046	-0.015	21.908	0.008	0.008	0.000	0.000	0.000	0.000
40	A	71	ASP	-1	-0.839	-0.921	24.807	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.054	-0.027	28.580	0.004	0.004	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.039	-0.027	29.952	0.003	0.003	0.000	0.000	0.000	0.000
43	A	74	GLU	-1	-0.972	-0.966	32.311	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	75	GLY	0	-0.020	-0.011	31.025	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	76	ALA	0	0.012	-0.005	25.658	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	77	GLN	0	-0.006	0.012	27.540	0.001	0.001	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.915	-0.977	24.223	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.033	-0.016	23.560	0.005	0.005	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.021	0.001	23.094	0.010	0.010	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.011	0.020	20.722	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.011	-0.002	16.591	0.017	0.017	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.013	0.016	18.118	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	84	SER	0	-0.016	-0.010	16.467	0.013	0.013	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.923	0.972	17.956	0.093	0.093	0.000	0.000	0.000	0.000
55	A	86	TYR	0	-0.046	-0.064	21.555	0.007	0.007	0.000	0.000	0.000	0.000
56	A	87	GLY	0	0.027	0.039	22.157	0.008	0.008	0.000	0.000	0.000	0.000
57	A	88	LEU	0	0.001	0.006	21.892	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	89	HIS	0	0.004	0.006	23.730	0.018	0.018	0.000	0.000	0.000	0.000
59	A	90	VAL	0	-0.010	-0.018	25.394	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.008	0.003	27.284	0.011	0.011	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.047	0.004	29.035	0.000	0.000	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.015	0.007	31.201	0.003	0.003	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.034	-0.028	28.785	0.001	0.001	0.000	0.000	0.000	0.000
64	A	95	GLU	-1	-0.900	-0.952	30.342	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	96	GLY	0	-0.006	0.002	31.391	0.004	0.004	0.000	0.000	0.000	0.000
66	A	97	ARG	1	0.806	0.882	30.007	0.090	0.090	0.000	0.000	0.000	0.000
67	A	98	VAL	0	-0.024	0.001	24.277	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.883	-0.942	25.514	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	100	GLN	0	0.003	-0.010	19.732	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	101	PRO	0	-0.004	0.012	19.107	0.014	0.014	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.043	0.002	22.064	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	103	PRO	0	-0.042	0.007	21.535	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	104	PRO	0	0.010	-0.015	19.750	0.011	0.011	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.928	0.963	17.411	0.189	0.189	0.000	0.000	0.000	0.000
75	A	106	ASN	0	0.036	0.030	10.670	0.017	0.017	0.000	0.000	0.000	0.000
76	A	107	PRO	0	0.032	0.017	13.307	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.013	-0.002	7.337	0.026	0.026	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.916	-0.939	10.797	-0.503	-0.503	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.037	0.018	12.816	0.055	0.055	0.000	0.000	0.000	0.000
80	A	111	SER	0	-0.085	-0.068	14.885	0.042	0.042	0.000	0.000	0.000	0.000
81	A	112	VAL	0	-0.026	-0.004	16.888	0.025	0.025	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.036	-0.033	20.635	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	114	LEU	0	0.009	0.000	23.826	0.007	0.007	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.921	0.956	26.474	0.095	0.095	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.079	-0.059	29.669	0.007	0.007	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.003	0.011	29.310	0.003	0.003	0.000	0.000	0.000	0.000
87	A	118	VAL	0	0.032	0.007	31.160	0.007	0.007	0.000	0.000	0.000	0.000
88	A	119	GLN	0	0.037	0.011	32.557	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	ALA	0	-0.043	-0.034	33.465	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.777	-0.863	28.792	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.862	-0.922	28.392	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	123	GLY	0	-0.020	-0.011	27.599	0.007	0.007	0.000	0.000	0.000	0.000
93	A	124	GLU	-1	-0.963	-0.980	22.478	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	125	TYR	0	-0.030	-0.025	21.273	0.011	0.011	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.959	-0.986	17.798	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.946	0.960	14.583	0.109	0.109	0.000	0.000	0.000	0.000
97	A	129	VAL	0	0.048	0.018	9.544	0.008	0.008	0.000	0.000	0.000	0.000
98	A	130	SER	0	-0.048	-0.032	11.937	0.025	0.025	0.000	0.000	0.000	0.000
99	A	131	THR	0	0.006	0.009	6.483	0.134	0.134	0.000	0.000	0.000	0.000
100	A	132	PHE	0	-0.012	0.009	9.535	0.128	0.128	0.000	0.000	0.000	0.000
101	A	133	PRO	0	0.018	-0.003	7.850	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.020	0.014	5.263	0.102	0.102	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.020	0.025	7.364	0.175	0.175	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.046	-0.038	9.367	-0.133	-0.133	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.000	0.011	5.414	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	138	GLN	0	0.005	-0.013	10.673	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	139	ALA	0	0.024	0.032	11.956	0.006	0.006	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.926	0.960	13.870	0.131	0.131	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.066	0.049	16.837	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.948	0.973	19.332	0.112	0.112	0.000	0.000	0.000	0.000
111	A	143	LEU	0	0.000	0.008	23.006	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.763	0.852	24.997	0.089	0.089	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.040	0.011	27.949	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.038	-0.014	30.870	0.006	0.006	0.000	0.000	0.000	0.000
115	A	147	VAL	0	0.017	-0.010	33.445	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.021	0.012	36.906	0.003	0.003	0.000	0.000	0.000	0.000
117	A	149	PRO	0	0.011	0.007	39.600	0.001	0.001	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.007	-0.016	43.166	0.000	0.000	0.000	0.000	0.000	0.000
119	A	151	PRO	0	-0.054	-0.008	46.318	0.002	0.002	0.000	0.000	0.000	0.000
120	A	152	SER	0	0.016	0.003	48.960	0.001	0.001	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.022	-0.015	52.686	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	ASN	0	-0.019	-0.016	55.718	0.000	0.000	0.000	0.000	0.000	0.000
123	A	155	PRO	0	-0.007	-0.007	58.845	0.000	0.000	0.000	0.000	0.000	0.000
124	A	156	GLY	0	0.020	0.017	62.086	0.000	0.000	0.000	0.000	0.000	0.000
125	A	157	PRO	0	-0.037	-0.030	64.161	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.018	0.010	67.846	0.000	0.000	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.040	0.000	66.014	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	GLU	-1	-0.896	-0.968	70.585	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	161	GLU	-1	-0.925	-0.991	73.823	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	162	GLY	0	0.023	0.024	75.443	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	GLN	0	-0.031	0.005	70.160	0.001	0.001	0.000	0.000	0.000	0.000
132	A	164	GLY	0	0.063	0.020	71.868	0.000	0.000	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.035	-0.031	64.187	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.032	-0.014	66.587	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.032	0.036	60.439	0.000	0.000	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.037	0.023	61.759	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	ALA	0	-0.017	-0.013	59.062	0.000	0.000	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.007	0.013	56.065	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	CYS	0	-0.083	-0.025	51.761	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.013	-0.012	50.013	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	ALA	0	0.031	0.013	45.737	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.819	-0.907	43.267	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	175	GLY	0	0.042	0.022	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	SER	0	-0.026	0.011	35.694	0.002	0.002	0.000	0.000	0.000	0.000
145	A	177	PRO	0	0.010	-0.009	34.381	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.024	0.002	36.875	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	PRO	0	-0.021	0.020	40.329	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.013	0.001	42.217	0.003	0.003	0.000	0.000	0.000	0.000
149	A	181	VAL	0	-0.022	-0.016	44.249	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.022	-0.008	47.757	0.002	0.002	0.000	0.000	0.000	0.000
151	A	183	TRP	0	-0.002	-0.020	50.406	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.911	-0.961	53.174	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	185	THR	0	-0.044	-0.040	54.987	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.840	-0.904	58.741	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	187	VAL	0	-0.072	-0.020	61.863	0.001	0.001	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.954	0.957	61.930	0.015	0.015	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.034	0.004	61.712	0.000	0.000	0.000	0.000	0.000	0.000
158	A	190	THR	0	-0.048	-0.012	59.359	0.000	0.000	0.000	0.000	0.000	0.000
159	A	191	THR	0	0.031	0.017	54.337	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.027	-0.007	55.077	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	SER	0	0.028	0.006	50.714	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	ARG	1	0.878	0.948	50.804	0.021	0.021	0.000	0.000	0.000	0.000
163	A	195	SER	0	0.010	-0.009	44.720	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.037	0.033	46.268	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.941	0.972	38.138	0.038	0.038	0.000	0.000	0.000	0.000
166	A	198	HIS	0	-0.026	-0.027	42.598	0.004	0.004	0.000	0.000	0.000	0.000
167	A	199	SER	0	-0.022	-0.021	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.970	0.982	32.793	0.058	0.058	0.000	0.000	0.000	0.000
169	A	201	SER	0	-0.031	-0.003	37.233	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	202	ALA	0	-0.042	-0.032	39.630	0.002	0.002	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.063	0.048	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	204	VAL	0	-0.027	-0.006	44.852	0.002	0.002	0.000	0.000	0.000	0.000
173	A	205	THR	0	-0.041	-0.011	47.395	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	SER	0	0.063	0.027	51.018	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.848	-0.940	53.052	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	208	PHE	0	0.016	0.021	56.778	0.000	0.000	0.000	0.000	0.000	0.000
177	A	209	HIS	0	-0.056	-0.044	59.045	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	LEU	0	0.016	-0.008	62.301	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	VAL	0	-0.035	-0.012	65.338	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	PRO	0	-0.013	0.003	69.071	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	SER	0	0.093	0.046	70.599	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.900	0.934	71.725	0.014	0.014	0.000	0.000	0.000	0.000
183	A	215	SER	0	-0.084	-0.045	71.479	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	216	MET	0	0.003	0.010	66.562	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.007	-0.014	68.083	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.052	-0.021	68.013	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	GLN	0	-0.019	-0.003	65.064	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.012	0.006	60.171	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.006	0.010	58.319	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	THR	0	-0.003	-0.004	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.036	-0.016	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	225	VAL	0	0.004	-0.009	44.588	0.000	0.000	0.000	0.000	0.000	0.000
193	A	226	SER	0	-0.023	0.005	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	HIS	0	0.007	-0.028	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	228	PRO	0	0.041	0.012	34.221	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	229	GLY	0	-0.039	-0.026	34.907	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	230	LEU	0	-0.046	-0.026	35.879	0.000	0.000	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.018	0.013	34.670	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	GLN	0	-0.036	-0.016	38.634	0.003	0.003	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.840	-0.913	42.467	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	234	GLN	0	0.009	0.005	44.377	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	ARG	1	0.918	0.945	46.894	0.031	0.031	0.000	0.000	0.000	0.000
203	A	236	ILE	0	-0.006	0.011	50.571	0.000	0.000	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.006	-0.012	53.560	0.001	0.001	0.000	0.000	0.000	0.000
205	A	238	HIS	0	0.023	0.017	57.123	0.000	0.000	0.000	0.000	0.000	0.000
206	A	239	ILE	0	-0.002	0.000	60.284	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.033	0.027	63.564	0.000	0.000	0.000	0.000	0.000	0.000
208	A	241	HIS	0	-0.033	-0.035	65.697	0.001	0.001	0.000	0.000	0.000	0.000
209	A	242	VAL	0	0.021	0.029	69.282	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.042	-0.013	72.053	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	HIS	0	0.035	0.019	75.769	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	HIS	0	0.029	0.029	78.815	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	HIS	0	-0.036	-0.006	80.345	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)