FMO DATABASE

FMODB ID: 64L7Z

Calculation Name: 1GV3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: manganese (ii) ion

Ligand 3-letter code: MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Z0M1

Base Structure: X-ray

Registration Date: 2025-10-05

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2659126.086958
FMO2-HF: Nuclear repulsion	2574371.542319
FMO2-HF: Total energy	-84754.544639
FMO2-MP2: Total energy	-85004.946217

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(A:25:SER)

Summations of interaction energy for fragment #1(A:25: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.
-157.168	-151.965	27.311	-16.424	-16.088	-0.17

Interaction energy analysis for fragmet #1(A:25:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.736 / q_NPA : 0.854

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	27	GLY	0	0.060	0.033	3.851	8.473	10.714	-0.022	-1.200	-1.019	-0.003
4	A	28	PHE	0	0.006	0.010	3.962	7.673	7.908	-0.001	-0.070	-0.165	0.000
5	A	29	ILE	0	0.054	0.029	2.357	-18.405	-15.817	1.731	-2.040	-2.279	-0.025
6	A	30	ASP	-1	-0.867	-0.924	1.696	-67.532	-70.925	12.146	-5.488	-3.264	-0.056
7	A	31	ARG	1	0.894	0.963	3.262	35.365	36.205	0.079	-0.215	-0.705	-0.001
8	A	32	GLN	0	0.006	-0.012	1.978	-40.979	-40.404	10.877	-5.286	-6.166	-0.057
9	A	33	LEU	0	-0.015	-0.003	3.365	8.705	8.413	0.039	0.316	-0.062	0.000
64	A	88	SER	0	-0.020	-0.032	4.758	1.291	1.309	-0.001	-0.003	-0.013	0.000
66	A	90	GLU	-1	-0.740	-0.866	2.385	-70.855	-68.521	2.464	-2.433	-2.365	-0.028
70	A	94	ARG	1	0.924	0.970	4.208	45.810	45.867	-0.001	-0.005	-0.050	0.000
10	A	34	GLY	0	0.013	0.001	5.899	1.770	1.770	0.000	0.000	0.000	0.000
11	A	35	THR	0	-0.014	-0.037	8.756	1.819	1.819	0.000	0.000	0.000	0.000
12	A	36	ASN	0	-0.015	0.027	11.974	2.216	2.216	0.000	0.000	0.000	0.000
13	A	37	PRO	0	0.013	0.008	14.801	0.410	0.410	0.000	0.000	0.000	0.000
14	A	38	ALA	0	0.027	0.000	12.515	-1.527	-1.527	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.936	-0.960	12.647	-18.660	-18.660	0.000	0.000	0.000	0.000
16	A	40	LEU	0	-0.020	-0.015	13.110	-1.315	-1.315	0.000	0.000	0.000	0.000
17	A	41	PRO	0	-0.003	0.005	11.259	0.481	0.481	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.023	0.008	13.752	0.971	0.971	0.000	0.000	0.000	0.000
19	A	43	LEU	0	-0.010	0.017	15.328	-1.055	-1.055	0.000	0.000	0.000	0.000
20	A	44	PRO	0	-0.044	-0.027	14.323	0.540	0.540	0.000	0.000	0.000	0.000
21	A	45	TYR	0	-0.001	-0.019	16.818	0.684	0.684	0.000	0.000	0.000	0.000
22	A	46	GLY	0	0.031	0.021	20.815	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	47	TYR	0	-0.047	-0.064	22.908	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	48	ASP	-1	-0.870	-0.941	24.664	-10.937	-10.937	0.000	0.000	0.000	0.000
25	A	49	ALA	0	-0.014	-0.004	23.650	0.211	0.211	0.000	0.000	0.000	0.000
26	A	50	LEU	0	0.015	-0.007	20.387	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	51	GLU	-1	-0.750	-0.872	24.968	-10.154	-10.154	0.000	0.000	0.000	0.000
28	A	52	LYS	1	0.801	0.931	25.713	12.166	12.166	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.052	-0.024	25.323	0.075	0.075	0.000	0.000	0.000	0.000
30	A	54	ILE	0	0.000	0.001	22.310	0.151	0.151	0.000	0.000	0.000	0.000
31	A	55	ASP	-1	-0.765	-0.850	26.539	-10.727	-10.727	0.000	0.000	0.000	0.000
32	A	56	ALA	0	0.069	0.020	27.157	-0.435	-0.435	0.000	0.000	0.000	0.000
33	A	57	GLU	-1	-0.904	-0.952	27.382	-10.238	-10.238	0.000	0.000	0.000	0.000
34	A	58	THR	0	-0.043	-0.045	24.951	-0.231	-0.231	0.000	0.000	0.000	0.000
35	A	59	MET	0	-0.007	0.013	20.141	-0.625	-0.625	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.868	0.937	22.928	9.868	9.868	0.000	0.000	0.000	0.000
37	A	61	LEU	0	-0.016	-0.005	24.292	-0.359	-0.359	0.000	0.000	0.000	0.000
38	A	62	HIS	0	-0.038	-0.022	20.008	0.001	0.001	0.000	0.000	0.000	0.000
39	A	63	HIS	1	0.887	0.914	16.854	15.452	15.452	0.000	0.000	0.000	0.000
40	A	64	ASP	-1	-0.816	-0.883	20.256	-13.697	-13.697	0.000	0.000	0.000	0.000
41	A	65	LYS	1	0.854	0.932	22.767	11.704	11.704	0.000	0.000	0.000	0.000
42	A	66	HIS	0	0.018	0.007	21.231	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	67	HIS	0	-0.001	0.009	13.135	0.668	0.668	0.000	0.000	0.000	0.000
44	A	68	ALA	0	0.040	0.016	17.602	-0.628	-0.628	0.000	0.000	0.000	0.000
45	A	69	ALA	0	-0.024	-0.004	19.807	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	70	TYR	0	-0.019	0.001	16.425	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	71	VAL	0	0.051	0.022	14.284	-0.357	-0.357	0.000	0.000	0.000	0.000
48	A	72	ASN	0	-0.016	-0.012	16.523	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	73	ASN	0	-0.065	-0.034	19.608	0.700	0.700	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.009	0.011	12.396	0.235	0.235	0.000	0.000	0.000	0.000
51	A	75	ASN	0	0.015	-0.002	16.736	-0.278	-0.278	0.000	0.000	0.000	0.000
52	A	76	ASN	0	-0.035	-0.028	18.260	0.481	0.481	0.000	0.000	0.000	0.000
53	A	77	ALA	0	-0.025	-0.005	18.564	0.611	0.611	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.040	0.006	13.862	0.375	0.375	0.000	0.000	0.000	0.000
55	A	79	LYS	1	0.940	0.979	18.419	13.731	13.731	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.891	0.955	21.557	12.883	12.883	0.000	0.000	0.000	0.000
57	A	81	HIS	1	0.779	0.871	19.813	14.230	14.230	0.000	0.000	0.000	0.000
58	A	82	PRO	0	0.065	0.038	18.843	-0.939	-0.939	0.000	0.000	0.000	0.000
59	A	83	GLU	-1	-0.818	-0.910	18.242	-15.242	-15.242	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.009	-0.008	14.926	-0.961	-0.961	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.028	0.000	13.513	-1.133	-1.133	0.000	0.000	0.000	0.000
62	A	86	ASN	0	-0.048	-0.009	13.434	-0.818	-0.818	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.040	-0.027	10.123	-1.694	-1.694	0.000	0.000	0.000	0.000
65	A	89	VAL	0	0.043	0.011	7.322	1.635	1.635	0.000	0.000	0.000	0.000
67	A	91	ALA	0	-0.034	-0.010	5.990	1.715	1.715	0.000	0.000	0.000	0.000
68	A	92	LEU	0	0.013	0.001	8.289	2.868	2.868	0.000	0.000	0.000	0.000
69	A	93	LEU	0	-0.040	-0.026	9.428	2.251	2.251	0.000	0.000	0.000	0.000
71	A	95	ASP	-1	-0.811	-0.909	10.353	-17.664	-17.664	0.000	0.000	0.000	0.000
72	A	96	LEU	0	0.013	0.003	13.541	0.952	0.952	0.000	0.000	0.000	0.000
73	A	97	ASN	0	-0.046	-0.019	15.985	1.355	1.355	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.051	-0.017	15.233	0.690	0.690	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.017	0.002	15.026	0.452	0.452	0.000	0.000	0.000	0.000
76	A	100	PRO	0	0.018	0.012	17.892	0.678	0.678	0.000	0.000	0.000	0.000
77	A	101	GLU	-1	-0.854	-0.943	21.472	-12.179	-12.179	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.879	-0.919	23.799	-12.913	-12.913	0.000	0.000	0.000	0.000
79	A	103	ILE	0	-0.064	-0.033	18.714	0.094	0.094	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.870	0.960	19.025	13.776	13.776	0.000	0.000	0.000	0.000
81	A	105	THR	0	0.033	0.002	18.614	-0.932	-0.932	0.000	0.000	0.000	0.000
82	A	106	THR	0	-0.019	-0.003	19.743	-0.252	-0.252	0.000	0.000	0.000	0.000
83	A	107	VAL	0	0.053	0.021	14.203	-0.481	-0.481	0.000	0.000	0.000	0.000
84	A	108	ARG	1	0.860	0.903	14.841	14.794	14.794	0.000	0.000	0.000	0.000
85	A	109	ASN	0	-0.007	-0.010	15.331	-1.170	-1.170	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.050	-0.039	16.583	0.231	0.231	0.000	0.000	0.000	0.000
87	A	111	GLY	0	0.052	0.031	12.527	-0.467	-0.467	0.000	0.000	0.000	0.000
88	A	112	GLY	0	0.055	0.028	11.553	-1.930	-1.930	0.000	0.000	0.000	0.000
89	A	113	GLY	0	-0.007	-0.004	13.021	-0.524	-0.524	0.000	0.000	0.000	0.000
90	A	114	HIS	0	0.035	0.026	11.179	0.455	0.455	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.019	0.020	6.467	-0.890	-0.890	0.000	0.000	0.000	0.000
92	A	116	ASN	0	0.014	-0.003	9.938	-2.666	-2.666	0.000	0.000	0.000	0.000
93	A	117	HIS	0	0.000	-0.019	12.619	1.128	1.128	0.000	0.000	0.000	0.000
94	A	118	THR	0	-0.039	-0.027	8.344	0.642	0.642	0.000	0.000	0.000	0.000
95	A	119	ILE	0	-0.014	0.012	8.319	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	120	PHE	0	-0.004	-0.010	10.398	0.858	0.858	0.000	0.000	0.000	0.000
97	A	121	TRP	0	-0.020	-0.029	13.666	1.123	1.123	0.000	0.000	0.000	0.000
98	A	122	GLN	0	-0.037	-0.025	7.633	0.024	0.024	0.000	0.000	0.000	0.000
99	A	123	ILE	0	-0.027	0.002	11.919	0.770	0.770	0.000	0.000	0.000	0.000
100	A	124	MET	0	-0.020	0.021	14.367	1.453	1.453	0.000	0.000	0.000	0.000
101	A	125	SER	0	-0.004	-0.015	17.246	-0.393	-0.393	0.000	0.000	0.000	0.000
102	A	126	PRO	0	0.041	0.025	19.817	0.380	0.380	0.000	0.000	0.000	0.000
103	A	127	ASP	-1	-0.953	-0.978	22.432	-12.133	-12.133	0.000	0.000	0.000	0.000
104	A	128	GLY	0	-0.044	-0.013	21.524	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	129	GLY	0	-0.021	-0.008	22.158	0.685	0.685	0.000	0.000	0.000	0.000
106	A	130	GLY	0	-0.008	-0.008	24.024	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.053	-0.029	24.958	-0.313	-0.313	0.000	0.000	0.000	0.000
108	A	132	PRO	0	0.002	0.010	21.222	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	133	THR	0	0.014	0.005	20.689	0.288	0.288	0.000	0.000	0.000	0.000
110	A	134	GLY	0	0.020	0.011	19.216	-0.657	-0.657	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.842	-0.922	16.409	-16.583	-16.583	0.000	0.000	0.000	0.000
112	A	136	ILE	0	-0.015	-0.011	16.366	0.483	0.483	0.000	0.000	0.000	0.000
113	A	137	ALA	0	0.001	-0.001	18.309	0.487	0.487	0.000	0.000	0.000	0.000
114	A	138	GLN	0	-0.040	-0.012	21.597	0.884	0.884	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-0.769	-0.867	16.890	-18.244	-18.244	0.000	0.000	0.000	0.000
116	A	140	ILE	0	-0.010	-0.002	19.937	0.267	0.267	0.000	0.000	0.000	0.000
117	A	141	ASN	0	-0.004	-0.014	22.500	0.388	0.388	0.000	0.000	0.000	0.000
118	A	142	GLN	0	-0.052	-0.027	23.251	0.055	0.055	0.000	0.000	0.000	0.000
119	A	143	THR	0	-0.048	-0.014	21.553	0.107	0.107	0.000	0.000	0.000	0.000
120	A	144	PHE	0	-0.022	-0.023	21.161	0.191	0.191	0.000	0.000	0.000	0.000
121	A	145	GLY	0	-0.003	0.018	26.588	0.447	0.447	0.000	0.000	0.000	0.000
122	A	146	SER	0	-0.036	-0.025	28.472	0.272	0.272	0.000	0.000	0.000	0.000
123	A	147	PHE	0	0.060	0.024	23.503	-0.328	-0.328	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.858	-0.947	26.735	-10.877	-10.877	0.000	0.000	0.000	0.000
125	A	149	GLU	-1	-0.855	-0.900	29.552	-10.127	-10.127	0.000	0.000	0.000	0.000
126	A	150	PHE	0	0.049	0.016	20.180	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.913	0.973	25.475	10.956	10.956	0.000	0.000	0.000	0.000
128	A	152	LYS	1	0.826	0.909	26.541	9.816	9.816	0.000	0.000	0.000	0.000
129	A	153	GLN	0	0.012	-0.002	26.092	-0.373	-0.373	0.000	0.000	0.000	0.000
130	A	154	PHE	0	-0.001	0.003	18.866	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	155	ASN	0	0.018	-0.004	24.287	-0.500	-0.500	0.000	0.000	0.000	0.000
132	A	156	GLN	0	-0.011	0.006	26.993	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	157	ALA	0	0.030	0.020	23.517	0.110	0.110	0.000	0.000	0.000	0.000
134	A	158	GLY	0	0.005	-0.015	24.753	-0.291	-0.291	0.000	0.000	0.000	0.000
135	A	159	GLY	0	-0.054	-0.027	25.507	0.158	0.158	0.000	0.000	0.000	0.000
136	A	160	ASP	-1	-0.879	-0.950	27.880	-10.559	-10.559	0.000	0.000	0.000	0.000
137	A	161	ARG	1	0.826	0.925	22.553	13.571	13.571	0.000	0.000	0.000	0.000
138	A	162	PHE	0	0.009	0.003	26.277	0.035	0.035	0.000	0.000	0.000	0.000
139	A	163	GLY	0	-0.007	0.004	27.516	-0.251	-0.251	0.000	0.000	0.000	0.000
140	A	164	SER	0	0.023	0.004	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.004	-0.005	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	166	TRP	0	-0.026	-0.012	16.319	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	167	VAL	0	-0.003	0.017	19.321	0.227	0.227	0.000	0.000	0.000	0.000
144	A	168	TRP	0	-0.031	-0.037	12.742	-1.534	-1.534	0.000	0.000	0.000	0.000
145	A	169	LEU	0	-0.007	0.009	16.278	1.132	1.132	0.000	0.000	0.000	0.000
146	A	170	VAL	0	-0.024	-0.032	13.142	-1.795	-1.795	0.000	0.000	0.000	0.000
147	A	171	ARG	1	0.836	0.920	11.421	23.795	23.795	0.000	0.000	0.000	0.000
148	A	172	ASN	0	0.007	-0.015	12.371	-1.942	-1.942	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.029	-0.010	13.809	-0.326	-0.326	0.000	0.000	0.000	0.000
150	A	174	GLN	0	-0.061	-0.016	14.815	0.564	0.564	0.000	0.000	0.000	0.000
151	A	175	GLY	0	0.015	0.012	14.817	0.624	0.624	0.000	0.000	0.000	0.000
152	A	176	GLN	0	-0.002	0.008	15.891	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	177	LEU	0	0.018	0.021	15.836	-1.104	-1.104	0.000	0.000	0.000	0.000
154	A	178	GLN	0	0.017	0.008	17.390	0.697	0.697	0.000	0.000	0.000	0.000
155	A	179	VAL	0	0.012	0.008	17.900	-0.924	-0.924	0.000	0.000	0.000	0.000
156	A	180	VAL	0	0.001	0.005	16.586	0.589	0.589	0.000	0.000	0.000	0.000
157	A	181	SER	0	0.049	0.020	19.512	-0.224	-0.224	0.000	0.000	0.000	0.000
158	A	182	THR	0	-0.004	0.008	15.938	0.528	0.528	0.000	0.000	0.000	0.000
159	A	183	PRO	0	0.018	0.011	19.314	0.434	0.434	0.000	0.000	0.000	0.000
160	A	184	ASN	0	0.003	-0.024	19.814	-0.484	-0.484	0.000	0.000	0.000	0.000
161	A	185	GLN	0	0.037	0.037	16.299	-1.021	-1.021	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.745	-0.821	15.304	-18.086	-18.086	0.000	0.000	0.000	0.000
163	A	187	ASN	0	0.015	-0.006	10.125	-1.573	-1.573	0.000	0.000	0.000	0.000
164	A	188	PRO	0	0.068	0.027	11.805	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	189	ILE	0	-0.027	0.004	6.505	-0.783	-0.783	0.000	0.000	0.000	0.000
166	A	190	MET	0	-0.085	-0.025	9.550	0.028	0.028	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.978	-0.974	12.592	-17.413	-17.413	0.000	0.000	0.000	0.000
168	A	192	GLY	0	-0.036	-0.024	10.512	0.617	0.617	0.000	0.000	0.000	0.000
169	A	193	SER	0	0.003	0.006	10.598	-0.519	-0.519	0.000	0.000	0.000	0.000
170	A	194	TYR	0	0.019	0.007	5.170	-1.396	-1.396	0.000	0.000	0.000	0.000
171	A	195	PRO	0	-0.021	-0.019	8.090	2.641	2.641	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.002	0.017	9.822	-2.573	-2.573	0.000	0.000	0.000	0.000
173	A	197	MET	0	-0.004	-0.002	11.543	-0.634	-0.634	0.000	0.000	0.000	0.000
174	A	198	GLY	0	0.045	0.005	14.019	0.277	0.277	0.000	0.000	0.000	0.000
175	A	199	ASN	0	-0.005	0.007	16.306	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.778	-0.883	19.118	-15.137	-15.137	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.001	-0.010	20.372	0.650	0.650	0.000	0.000	0.000	0.000
178	A	202	TRP	0	-0.054	-0.045	20.509	1.029	1.029	0.000	0.000	0.000	0.000
179	A	203	GLU	-1	-0.886	-0.943	24.475	-10.272	-10.272	0.000	0.000	0.000	0.000
180	A	204	HIS	1	0.820	0.915	20.990	14.169	14.169	0.000	0.000	0.000	0.000
181	A	205	ALA	0	-0.017	0.003	22.797	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	206	TYR	0	0.028	0.029	24.546	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	207	TYR	0	0.009	0.003	27.931	0.489	0.489	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.014	-0.012	30.152	0.401	0.401	0.000	0.000	0.000	0.000
185	A	209	ARG	1	0.829	0.924	29.822	10.538	10.538	0.000	0.000	0.000	0.000
186	A	210	TYR	0	-0.028	-0.040	28.676	0.312	0.312	0.000	0.000	0.000	0.000
187	A	211	GLN	0	-0.023	0.017	32.920	0.331	0.331	0.000	0.000	0.000	0.000
188	A	212	ASN	0	0.059	0.009	32.574	-0.257	-0.257	0.000	0.000	0.000	0.000
189	A	213	ARG	1	0.787	0.884	33.689	8.782	8.782	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.849	0.899	27.039	11.673	11.673	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.022	-0.002	29.177	-0.323	-0.323	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.824	-0.890	30.609	-9.121	-9.121	0.000	0.000	0.000	0.000
193	A	217	TYR	0	-0.018	-0.011	21.997	0.018	0.018	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.055	-0.021	24.454	-0.355	-0.355	0.000	0.000	0.000	0.000
195	A	219	ASN	0	-0.032	-0.021	26.120	-0.411	-0.411	0.000	0.000	0.000	0.000
196	A	220	ASN	0	0.007	-0.013	28.217	0.035	0.035	0.000	0.000	0.000	0.000
197	A	221	TRP	0	0.007	-0.004	17.865	0.035	0.035	0.000	0.000	0.000	0.000
198	A	222	TRP	0	0.006	-0.026	21.334	-0.503	-0.503	0.000	0.000	0.000	0.000
199	A	223	ASN	0	-0.036	-0.009	24.574	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	224	VAL	0	0.005	-0.002	21.597	0.233	0.233	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.008	0.028	18.553	-0.716	-0.716	0.000	0.000	0.000	0.000
202	A	226	ASN	0	0.018	-0.002	15.341	1.086	1.086	0.000	0.000	0.000	0.000
203	A	227	TRP	0	0.046	0.002	16.168	-1.675	-1.675	0.000	0.000	0.000	0.000
204	A	228	SER	0	-0.004	0.005	16.620	-0.376	-0.376	0.000	0.000	0.000	0.000
205	A	229	GLU	-1	-0.888	-0.929	9.504	-28.192	-28.192	0.000	0.000	0.000	0.000
206	A	230	ILE	0	0.015	-0.008	11.761	-1.832	-1.832	0.000	0.000	0.000	0.000
207	A	231	ASN	0	-0.035	-0.008	13.095	-0.737	-0.737	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.925	0.961	9.394	21.251	21.251	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.826	0.904	6.712	33.515	33.515	0.000	0.000	0.000	0.000
210	A	234	THR	0	-0.010	-0.017	9.405	-1.004	-1.004	0.000	0.000	0.000	0.000
211	A	235	GLN	0	-0.026	-0.019	10.854	0.467	0.467	0.000	0.000	0.000	0.000
212	A	236	ALA	0	-0.077	-0.032	5.454	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	237	SER	-1	-0.905	-0.944	6.964	-32.087	-32.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:SER)