FMO DATABASE

FMODB ID: 5G99Z

Calculation Name: 1FYH-B-Xray547

Preferred Name: Interferon gamma

Target Type: SINGLE PROTEIN

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FYH

Chain ID: B

ChEMBL ID: CHEMBL3286073

UniProt ID: P01579

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2306273.802399
FMO2-HF: Nuclear repulsion	2219508.108124
FMO2-HF: Total energy	-86765.694274
FMO2-MP2: Total energy	-87013.126962

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:12:VAL)

Summations of interaction energy for fragment #1(B:12:VAL)

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.
-110.778	-99.486	18.096	-10.302	-19.087	-0.124

Interaction energy analysis for fragmet #1(B:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.740 / q_NPA : 0.873

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	14	THR	0	0.050	0.036	2.965	-8.510	-6.252	0.180	-1.117	-1.321	-0.008
22	B	33	TYR	0	-0.070	-0.078	2.295	-3.678	-3.438	2.647	-0.986	-1.901	-0.011
25	B	36	MET	0	-0.033	-0.010	2.434	-4.017	-3.552	0.483	-0.129	-0.820	0.000
29	B	40	PRO	0	-0.047	-0.008	3.606	-1.254	-1.046	0.004	-0.039	-0.174	0.000
30	B	41	VAL	0	-0.019	-0.008	5.323	3.552	3.569	-0.001	-0.003	-0.012	0.000
76	B	87	ALA	0	0.053	0.032	2.618	3.206	3.771	0.339	-0.229	-0.676	-0.001
77	B	88	ARG	1	0.834	0.901	2.414	17.461	19.122	1.745	-1.455	-1.951	-0.012
78	B	89	VAL	0	0.017	0.006	2.267	3.486	4.323	1.334	-0.003	-2.168	-0.004
79	B	90	GLY	0	-0.007	-0.006	4.240	-0.162	-0.085	-0.001	-0.006	-0.070	0.000
81	B	92	LYS	1	0.940	0.978	3.007	46.947	47.756	0.049	-0.228	-0.631	-0.001
82	B	93	GLU	-1	-0.769	-0.874	2.611	-41.326	-40.463	2.066	-0.690	-2.239	-0.011
83	B	94	SER	0	-0.053	-0.034	2.097	-39.292	-35.805	9.097	-5.963	-6.620	-0.076
84	B	95	ALA	0	-0.013	0.005	3.083	10.479	10.284	0.154	0.546	-0.504	0.000
4	B	15	PRO	0	-0.026	-0.002	4.937	2.774	2.774	0.000	0.000	0.000	0.000
5	B	16	THR	0	-0.034	-0.025	7.142	1.624	1.624	0.000	0.000	0.000	0.000
6	B	17	ASN	0	0.004	-0.026	10.544	0.552	0.552	0.000	0.000	0.000	0.000
7	B	18	VAL	0	-0.019	-0.003	11.702	0.326	0.326	0.000	0.000	0.000	0.000
8	B	19	THR	0	0.013	0.019	14.214	0.923	0.923	0.000	0.000	0.000	0.000
9	B	20	ILE	0	-0.052	-0.035	17.756	-0.550	-0.550	0.000	0.000	0.000	0.000
10	B	21	GLU	-1	-0.896	-0.933	20.453	-12.383	-12.383	0.000	0.000	0.000	0.000
11	B	22	SER	0	-0.007	-0.018	23.586	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	23	TYR	0	-0.043	-0.035	26.684	0.230	0.230	0.000	0.000	0.000	0.000
13	B	24	ASN	0	0.027	0.003	29.864	-0.055	-0.055	0.000	0.000	0.000	0.000
14	B	25	MET	0	0.037	0.021	30.155	-0.099	-0.099	0.000	0.000	0.000	0.000
15	B	26	ASN	0	0.083	0.068	26.204	-0.274	-0.274	0.000	0.000	0.000	0.000
16	B	27	PRO	0	-0.070	-0.030	23.492	-0.188	-0.188	0.000	0.000	0.000	0.000
17	B	28	ILE	0	-0.025	-0.013	19.746	-0.312	-0.312	0.000	0.000	0.000	0.000
18	B	29	VAL	0	-0.013	-0.001	15.319	-0.134	-0.134	0.000	0.000	0.000	0.000
19	B	30	TYR	0	0.030	0.002	15.665	-0.385	-0.385	0.000	0.000	0.000	0.000
20	B	31	TRP	0	-0.036	-0.011	9.181	-0.606	-0.606	0.000	0.000	0.000	0.000
21	B	32	GLU	-1	-0.838	-0.898	11.604	-17.586	-17.586	0.000	0.000	0.000	0.000
23	B	34	GLN	0	-0.011	0.006	6.098	1.159	1.159	0.000	0.000	0.000	0.000
24	B	35	ILE	0	0.039	0.012	7.545	-1.128	-1.128	0.000	0.000	0.000	0.000
26	B	37	PRO	0	-0.010	-0.013	6.557	2.133	2.133	0.000	0.000	0.000	0.000
27	B	38	GLN	0	-0.011	-0.006	6.604	0.270	0.270	0.000	0.000	0.000	0.000
28	B	39	VAL	0	0.030	0.017	7.559	-1.097	-1.097	0.000	0.000	0.000	0.000
31	B	42	PHE	0	-0.005	-0.011	5.972	-5.813	-5.813	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.025	-0.014	8.264	2.560	2.560	0.000	0.000	0.000	0.000
33	B	44	VAL	0	-0.004	0.002	9.996	-1.894	-1.894	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.708	-0.809	11.862	-22.356	-22.356	0.000	0.000	0.000	0.000
35	B	46	VAL	0	0.037	0.011	14.945	-0.430	-0.430	0.000	0.000	0.000	0.000
36	B	47	LYS	1	0.852	0.923	18.358	15.210	15.210	0.000	0.000	0.000	0.000
37	B	48	ASN	0	0.025	0.007	20.905	-0.243	-0.243	0.000	0.000	0.000	0.000
38	B	49	TYR	0	-0.002	-0.010	24.562	-0.179	-0.179	0.000	0.000	0.000	0.000
39	B	50	GLY	0	0.030	0.018	27.232	0.213	0.213	0.000	0.000	0.000	0.000
40	B	51	VAL	0	-0.066	-0.021	23.614	0.182	0.182	0.000	0.000	0.000	0.000
41	B	52	LYS	1	0.948	0.970	26.845	10.185	10.185	0.000	0.000	0.000	0.000
42	B	53	ASN	0	-0.012	-0.001	25.285	0.545	0.545	0.000	0.000	0.000	0.000
43	B	54	SER	0	-0.016	-0.018	22.011	-0.050	-0.050	0.000	0.000	0.000	0.000
44	B	55	GLU	-1	-0.891	-0.934	20.338	-13.750	-13.750	0.000	0.000	0.000	0.000
45	B	56	TRP	0	-0.028	-0.027	16.601	0.021	0.021	0.000	0.000	0.000	0.000
46	B	57	ILE	0	0.030	0.018	18.624	-0.025	-0.025	0.000	0.000	0.000	0.000
47	B	58	ASP	-1	-0.907	-0.951	14.717	-19.566	-19.566	0.000	0.000	0.000	0.000
48	B	59	ALA	0	0.009	0.010	16.296	0.921	0.921	0.000	0.000	0.000	0.000
49	B	60	CYS	0	-0.041	-0.012	14.648	0.185	0.185	0.000	0.000	0.000	0.000
50	B	61	ILE	0	0.055	0.016	12.365	-1.558	-1.558	0.000	0.000	0.000	0.000
51	B	62	ASN	0	-0.037	-0.006	9.888	-0.996	-0.996	0.000	0.000	0.000	0.000
52	B	63	ILE	0	0.086	0.057	10.974	0.746	0.746	0.000	0.000	0.000	0.000
53	B	64	SER	0	-0.009	-0.018	9.978	-1.819	-1.819	0.000	0.000	0.000	0.000
54	B	65	HIS	0	-0.030	-0.005	11.067	-0.241	-0.241	0.000	0.000	0.000	0.000
55	B	66	HIS	0	-0.008	-0.020	9.909	0.270	0.270	0.000	0.000	0.000	0.000
56	B	67	TYR	0	0.048	0.017	12.793	0.511	0.511	0.000	0.000	0.000	0.000
57	B	68	CYS	0	-0.050	-0.036	15.680	-0.083	-0.083	0.000	0.000	0.000	0.000
58	B	69	ASN	0	0.006	0.027	17.512	0.176	0.176	0.000	0.000	0.000	0.000
59	B	70	ILE	0	0.017	-0.005	19.025	-0.449	-0.449	0.000	0.000	0.000	0.000
60	B	71	SER	0	0.040	-0.006	22.040	0.276	0.276	0.000	0.000	0.000	0.000
61	B	72	ASP	-1	-0.905	-0.940	24.499	-11.273	-11.273	0.000	0.000	0.000	0.000
62	B	73	HIS	0	-0.086	-0.048	20.611	0.130	0.130	0.000	0.000	0.000	0.000
63	B	74	VAL	0	-0.014	0.000	24.318	-0.279	-0.279	0.000	0.000	0.000	0.000
64	B	75	GLY	0	-0.005	0.005	27.130	0.178	0.178	0.000	0.000	0.000	0.000
65	B	76	ASP	-1	-0.798	-0.901	29.733	-8.903	-8.903	0.000	0.000	0.000	0.000
66	B	77	PRO	0	0.038	0.027	30.700	-0.363	-0.363	0.000	0.000	0.000	0.000
67	B	78	SER	0	-0.039	-0.040	31.186	-0.222	-0.222	0.000	0.000	0.000	0.000
68	B	79	ASN	0	-0.090	-0.047	29.495	-0.164	-0.164	0.000	0.000	0.000	0.000
69	B	80	SER	0	-0.043	-0.036	26.190	-0.079	-0.079	0.000	0.000	0.000	0.000
70	B	81	LEU	0	-0.039	-0.011	21.434	-0.067	-0.067	0.000	0.000	0.000	0.000
71	B	82	TRP	0	-0.043	-0.010	18.972	-0.122	-0.122	0.000	0.000	0.000	0.000
72	B	83	VAL	0	0.048	0.021	14.968	-0.124	-0.124	0.000	0.000	0.000	0.000
73	B	84	ARG	1	0.758	0.872	12.101	21.571	21.571	0.000	0.000	0.000	0.000
74	B	85	VAL	0	0.059	0.034	8.672	0.154	0.154	0.000	0.000	0.000	0.000
75	B	86	LYS	1	0.829	0.912	5.296	28.035	28.035	0.000	0.000	0.000	0.000
80	B	91	GLN	0	0.033	0.013	7.327	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	96	TYR	0	-0.080	-0.093	6.404	-2.877	-2.877	0.000	0.000	0.000	0.000
86	B	97	ALA	0	0.005	0.021	8.641	1.533	1.533	0.000	0.000	0.000	0.000
87	B	98	LYS	1	0.893	0.934	10.360	18.715	18.715	0.000	0.000	0.000	0.000
88	B	99	SER	0	0.034	0.012	13.958	-0.130	-0.130	0.000	0.000	0.000	0.000
89	B	100	GLU	-1	-0.893	-0.946	17.203	-15.621	-15.621	0.000	0.000	0.000	0.000
90	B	101	GLU	-1	-0.888	-0.903	20.583	-11.800	-11.800	0.000	0.000	0.000	0.000
91	B	102	PHE	0	0.021	0.000	22.725	0.182	0.182	0.000	0.000	0.000	0.000
92	B	103	ALA	0	0.048	0.009	24.629	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	104	VAL	0	0.028	0.025	27.358	0.122	0.122	0.000	0.000	0.000	0.000
94	B	105	CYS	0	-0.102	-0.044	29.274	0.382	0.382	0.000	0.000	0.000	0.000
95	B	106	ARG	1	0.700	0.827	26.797	11.395	11.395	0.000	0.000	0.000	0.000
96	B	107	ASP	-1	-0.771	-0.871	26.673	-11.220	-11.220	0.000	0.000	0.000	0.000
97	B	108	GLY	0	-0.004	0.014	28.024	-0.282	-0.282	0.000	0.000	0.000	0.000
98	B	109	LYS	1	0.761	0.880	29.459	8.942	8.942	0.000	0.000	0.000	0.000
99	B	110	ILE	0	0.032	0.013	32.261	-0.119	-0.119	0.000	0.000	0.000	0.000
100	B	111	GLY	0	0.075	0.028	35.173	0.116	0.116	0.000	0.000	0.000	0.000
101	B	112	PRO	0	-0.067	-0.037	37.228	0.099	0.099	0.000	0.000	0.000	0.000
102	B	113	PRO	0	0.015	0.019	40.984	-0.019	-0.019	0.000	0.000	0.000	0.000
103	B	114	LYS	1	0.892	0.944	42.326	7.241	7.241	0.000	0.000	0.000	0.000
104	B	115	LEU	0	-0.048	-0.022	46.433	0.080	0.080	0.000	0.000	0.000	0.000
105	B	116	ASP	-1	-0.855	-0.926	49.831	-5.852	-5.852	0.000	0.000	0.000	0.000
106	B	117	ILE	0	-0.060	-0.032	53.254	0.048	0.048	0.000	0.000	0.000	0.000
107	B	118	ARG	1	0.859	0.926	56.666	5.251	5.251	0.000	0.000	0.000	0.000
108	B	119	LYS	1	0.876	0.920	60.318	4.832	4.832	0.000	0.000	0.000	0.000
109	B	120	GLU	-1	-0.778	-0.865	63.654	-4.900	-4.900	0.000	0.000	0.000	0.000
110	B	121	GLU	-1	-0.963	-0.990	66.716	-4.404	-4.404	0.000	0.000	0.000	0.000
111	B	122	LYS	1	0.930	0.958	68.830	4.540	4.540	0.000	0.000	0.000	0.000
112	B	123	GLN	0	-0.044	-0.028	64.060	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	124	ILE	0	0.000	0.002	59.166	0.028	0.028	0.000	0.000	0.000	0.000
114	B	125	MET	0	-0.038	-0.005	59.707	0.001	0.001	0.000	0.000	0.000	0.000
115	B	126	ILE	0	-0.042	-0.031	53.245	-0.013	-0.013	0.000	0.000	0.000	0.000
116	B	127	ASP	-1	-0.857	-0.918	53.894	-5.595	-5.595	0.000	0.000	0.000	0.000
117	B	128	ILE	0	-0.069	-0.051	47.921	-0.081	-0.081	0.000	0.000	0.000	0.000
118	B	129	PHE	0	0.037	0.018	47.542	-0.026	-0.026	0.000	0.000	0.000	0.000
119	B	130	HIS	0	0.019	0.027	43.678	-0.193	-0.193	0.000	0.000	0.000	0.000
120	B	131	PRO	0	-0.071	-0.042	39.556	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	132	SER	0	-0.078	-0.066	38.820	0.072	0.072	0.000	0.000	0.000	0.000
122	B	133	VAL	0	-0.015	0.031	33.767	0.048	0.048	0.000	0.000	0.000	0.000
123	B	134	PHE	0	-0.006	-0.021	37.195	-0.092	-0.092	0.000	0.000	0.000	0.000
124	B	135	VAL	0	-0.020	0.013	40.158	-0.035	-0.035	0.000	0.000	0.000	0.000
125	B	136	ASN	0	-0.058	-0.044	42.041	0.336	0.336	0.000	0.000	0.000	0.000
126	B	137	GLY	0	0.013	0.006	41.480	-0.169	-0.169	0.000	0.000	0.000	0.000
127	B	138	ASP	-1	-0.910	-0.927	39.371	-7.479	-7.479	0.000	0.000	0.000	0.000
128	B	139	GLU	-1	-0.879	-0.960	34.635	-8.626	-8.626	0.000	0.000	0.000	0.000
129	B	140	GLN	0	-0.048	-0.013	37.407	-0.024	-0.024	0.000	0.000	0.000	0.000
130	B	141	GLU	-1	-0.854	-0.927	34.225	-8.982	-8.982	0.000	0.000	0.000	0.000
131	B	142	VAL	0	-0.037	-0.033	38.474	0.006	0.006	0.000	0.000	0.000	0.000
132	B	143	ASP	-1	-0.998	-0.994	37.211	-8.104	-8.104	0.000	0.000	0.000	0.000
133	B	144	TYR	0	-0.011	-0.007	31.808	-0.086	-0.086	0.000	0.000	0.000	0.000
134	B	145	ASP	-1	-0.865	-0.961	37.921	-7.503	-7.503	0.000	0.000	0.000	0.000
135	B	146	PRO	0	-0.013	-0.013	40.088	0.044	0.044	0.000	0.000	0.000	0.000
136	B	147	GLU	-1	-0.975	-0.980	39.373	-7.597	-7.597	0.000	0.000	0.000	0.000
137	B	148	THR	0	-0.024	0.017	36.525	-0.274	-0.274	0.000	0.000	0.000	0.000
138	B	149	THR	0	-0.013	-0.021	37.047	0.173	0.173	0.000	0.000	0.000	0.000
139	B	151	TYR	0	0.110	0.057	37.908	0.099	0.099	0.000	0.000	0.000	0.000
140	B	152	ILE	0	0.013	0.014	41.040	-0.051	-0.051	0.000	0.000	0.000	0.000
141	B	153	ARG	1	0.954	1.004	42.999	6.949	6.949	0.000	0.000	0.000	0.000
142	B	154	VAL	0	-0.058	-0.040	45.147	0.195	0.195	0.000	0.000	0.000	0.000
143	B	155	TYR	0	0.038	0.010	44.859	-0.209	-0.209	0.000	0.000	0.000	0.000
144	B	156	ASN	0	-0.064	-0.035	45.294	0.269	0.269	0.000	0.000	0.000	0.000
145	B	157	VAL	0	0.041	0.010	47.961	-0.075	-0.075	0.000	0.000	0.000	0.000
146	B	158	TYR	0	-0.103	-0.081	45.691	0.143	0.143	0.000	0.000	0.000	0.000
147	B	159	VAL	0	-0.003	-0.003	51.463	0.001	0.001	0.000	0.000	0.000	0.000
148	B	160	ARG	1	0.855	0.908	53.426	5.779	5.779	0.000	0.000	0.000	0.000
149	B	161	MET	0	-0.009	-0.006	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	162	ASN	0	0.022	0.008	60.583	0.018	0.018	0.000	0.000	0.000	0.000
151	B	163	GLY	0	-0.012	0.004	60.040	-0.078	-0.078	0.000	0.000	0.000	0.000
152	B	164	SER	0	-0.054	-0.014	60.299	0.008	0.008	0.000	0.000	0.000	0.000
153	B	165	GLU	-1	-0.911	-0.964	53.915	-5.909	-5.909	0.000	0.000	0.000	0.000
154	B	166	ILE	0	-0.054	-0.026	56.171	0.071	0.071	0.000	0.000	0.000	0.000
155	B	167	GLN	0	-0.010	-0.008	49.596	-0.131	-0.131	0.000	0.000	0.000	0.000
156	B	168	TYR	0	0.022	0.012	53.379	0.116	0.116	0.000	0.000	0.000	0.000
157	B	169	LYS	1	0.840	0.902	48.806	6.262	6.262	0.000	0.000	0.000	0.000
158	B	170	ILE	0	0.051	0.050	50.937	0.107	0.107	0.000	0.000	0.000	0.000
159	B	171	LEU	0	-0.047	-0.037	50.124	-0.178	-0.178	0.000	0.000	0.000	0.000
160	B	172	THR	0	0.047	-0.016	46.849	0.114	0.114	0.000	0.000	0.000	0.000
161	B	173	GLN	0	0.008	0.010	47.818	0.070	0.070	0.000	0.000	0.000	0.000
162	B	174	LYS	1	0.826	0.906	50.896	6.011	6.011	0.000	0.000	0.000	0.000
163	B	175	GLU	0	-0.047	-0.084	54.278	0.015	0.015	0.000	0.000	0.000	0.000
164	B	176	ASP	-1	-0.894	-0.930	54.948	-5.503	-5.503	0.000	0.000	0.000	0.000
165	B	177	ASP	-1	-0.902	-0.900	55.688	-5.479	-5.479	0.000	0.000	0.000	0.000
166	B	178	CYS	0	-0.091	-0.019	50.204	-0.091	-0.091	0.000	0.000	0.000	0.000
167	B	179	ASP	-1	-0.766	-0.864	51.590	-6.021	-6.021	0.000	0.000	0.000	0.000
168	B	180	GLU	-1	-0.914	-0.966	47.582	-6.353	-6.353	0.000	0.000	0.000	0.000
169	B	181	ILE	0	-0.052	-0.027	47.112	-0.135	-0.135	0.000	0.000	0.000	0.000
170	B	182	GLN	0	-0.023	-0.033	48.377	-0.051	-0.051	0.000	0.000	0.000	0.000
171	B	184	GLN	0	0.040	0.024	52.065	-0.069	-0.069	0.000	0.000	0.000	0.000
172	B	185	LEU	0	-0.017	-0.014	54.378	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	186	ALA	0	0.014	0.012	56.900	0.041	0.041	0.000	0.000	0.000	0.000
174	B	187	ILE	0	-0.022	-0.011	56.745	-0.018	-0.018	0.000	0.000	0.000	0.000
175	B	188	PRO	0	-0.003	-0.008	61.171	0.061	0.061	0.000	0.000	0.000	0.000
176	B	189	VAL	0	0.008	0.017	64.302	-0.043	-0.043	0.000	0.000	0.000	0.000
177	B	190	SER	0	-0.016	-0.021	66.232	0.077	0.077	0.000	0.000	0.000	0.000
178	B	191	SER	0	-0.030	-0.031	67.443	-0.021	-0.021	0.000	0.000	0.000	0.000
179	B	192	LEU	0	0.001	0.012	69.082	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	193	ASN	0	-0.023	0.003	64.225	-0.025	-0.025	0.000	0.000	0.000	0.000
181	B	194	SER	0	-0.014	-0.013	65.386	0.008	0.008	0.000	0.000	0.000	0.000
182	B	195	GLN	0	0.033	0.005	58.354	-0.083	-0.083	0.000	0.000	0.000	0.000
183	B	196	TYR	0	0.058	0.023	59.276	0.043	0.043	0.000	0.000	0.000	0.000
184	B	197	CYS	0	-0.099	-0.039	52.527	0.041	0.041	0.000	0.000	0.000	0.000
185	B	198	VAL	0	0.072	0.028	52.112	0.016	0.016	0.000	0.000	0.000	0.000
186	B	199	SER	0	0.006	0.008	47.478	-0.093	-0.093	0.000	0.000	0.000	0.000
187	B	200	ALA	0	0.019	0.011	47.447	0.088	0.088	0.000	0.000	0.000	0.000
188	B	201	GLU	-1	-0.784	-0.868	42.486	-7.255	-7.255	0.000	0.000	0.000	0.000
189	B	202	GLY	0	0.060	0.026	42.597	0.178	0.178	0.000	0.000	0.000	0.000
190	B	203	VAL	0	-0.082	-0.036	41.261	-0.178	-0.178	0.000	0.000	0.000	0.000
191	B	204	LEU	0	0.045	0.014	36.077	0.174	0.174	0.000	0.000	0.000	0.000
192	B	205	HIS	0	-0.010	-0.008	39.970	0.099	0.099	0.000	0.000	0.000	0.000
193	B	206	VAL	0	-0.028	-0.004	36.484	-0.190	-0.190	0.000	0.000	0.000	0.000
194	B	207	TRP	0	-0.002	-0.024	32.845	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	208	GLY	0	-0.041	-0.006	37.464	0.002	0.002	0.000	0.000	0.000	0.000
196	B	209	VAL	0	0.019	0.018	34.027	0.126	0.126	0.000	0.000	0.000	0.000
197	B	210	THR	0	-0.005	-0.002	37.171	0.053	0.053	0.000	0.000	0.000	0.000
198	B	211	THR	0	0.059	0.036	37.038	-0.191	-0.191	0.000	0.000	0.000	0.000
199	B	212	GLU	-1	-0.898	-0.933	35.327	-8.584	-8.584	0.000	0.000	0.000	0.000
200	B	213	LYS	1	0.891	0.974	38.919	7.012	7.012	0.000	0.000	0.000	0.000
201	B	214	SER	0	0.032	0.017	42.432	-0.054	-0.054	0.000	0.000	0.000	0.000
202	B	215	LYS	1	0.944	0.956	42.698	7.148	7.148	0.000	0.000	0.000	0.000
203	B	216	GLU	-1	-0.849	-0.891	46.250	-5.959	-5.959	0.000	0.000	0.000	0.000
204	B	217	VAL	0	0.029	0.019	49.927	0.009	0.009	0.000	0.000	0.000	0.000
205	B	219	ILE	0	0.028	0.016	56.148	0.036	0.036	0.000	0.000	0.000	0.000
206	B	220	THR	0	-0.021	-0.011	59.658	0.016	0.016	0.000	0.000	0.000	0.000
207	B	221	ILE	0	-0.036	-0.013	63.122	0.031	0.031	0.000	0.000	0.000	0.000
208	B	222	PHE	0	-0.043	-0.026	66.201	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	223	ASN	-1	-0.901	-0.947	69.652	-4.318	-4.318	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:VAL)