FMO DATABASE

FMODB ID: 2MLVR

Calculation Name: 2CWM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | manganese (ii) ion

Ligand 3-letter code: CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CWM

Chain ID: A

ChEMBL ID:

UniProt ID: P81460

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2885374.623354
FMO2-HF: Nuclear repulsion	2797353.898001
FMO2-HF: Total energy	-88020.725353
FMO2-MP2: Total energy	-88283.614257

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:1:ALA)

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

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.
-49.814	-48.353	0.223	-0.659	-1.024	-0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.907

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	3	THR	0	-0.066	-0.017	3.831	1.851	2.873	-0.010	-0.493	-0.519	-0.001
234	A	234	PRO	0	-0.031	-0.027	2.716	1.107	1.546	0.233	-0.166	-0.505	-0.001
4	A	4	ILE	0	0.011	0.006	6.293	3.171	3.171	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.017	-0.009	8.805	0.776	0.776	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.006	-0.006	12.477	0.210	0.210	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.026	-0.005	14.369	0.589	0.589	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.848	-0.913	15.952	-16.446	-16.446	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.035	-0.028	17.864	0.829	0.829	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.808	-0.891	18.534	-14.813	-14.813	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.055	-0.087	20.459	0.625	0.625	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.067	-0.053	21.123	0.869	0.869	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.047	-0.017	20.988	-0.403	-0.403	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.041	0.023	18.326	0.356	0.356	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.024	-0.021	19.492	-0.511	-0.511	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.851	-0.895	19.233	-15.120	-15.120	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.049	-0.041	14.318	-0.490	-0.490	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.016	-0.012	16.648	-0.714	-0.714	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.790	-0.859	18.569	-14.895	-14.895	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.014	-0.003	20.726	0.558	0.558	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.015	-0.006	24.276	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.083	-0.057	25.806	0.694	0.694	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.031	0.016	24.460	-0.396	-0.396	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.809	0.906	18.600	15.124	15.124	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.010	0.024	21.611	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	0.002	18.951	0.457	0.457	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.064	-0.018	17.329	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.778	-0.870	12.209	-19.931	-19.931	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.032	-0.044	12.281	-0.330	-0.330	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.817	0.896	7.377	34.052	34.052	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.058	-0.060	7.630	-1.552	-1.552	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.065	0.043	9.592	1.023	1.023	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.846	0.951	11.788	20.925	20.925	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.003	-0.026	14.481	0.065	0.065	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.794	0.915	12.476	21.940	21.940	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.895	0.954	17.781	13.108	13.108	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.042	0.021	20.170	-0.221	-0.221	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.029	-0.010	22.465	0.507	0.507	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.929	0.967	25.160	9.308	9.308	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.016	-0.006	23.553	0.141	0.141	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.078	-0.033	27.855	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.008	0.028	26.414	0.195	0.195	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.040	-0.032	28.951	0.400	0.400	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.022	-0.010	31.071	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.036	-0.028	31.318	0.351	0.351	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.856	0.940	32.340	8.715	8.715	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.030	0.013	31.078	-0.265	-0.265	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.019	29.261	0.280	0.280	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.023	-0.025	28.623	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.000	0.013	23.903	0.101	0.101	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.030	-0.033	26.021	0.257	0.257	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.005	-0.002	20.202	-0.174	-0.174	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.001	-0.007	23.616	0.218	0.218	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.072	0.033	21.319	-0.230	-0.230	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.005	-0.016	23.758	0.362	0.362	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.056	0.032	23.749	0.070	0.070	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.000	0.007	24.948	0.078	0.078	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.024	-0.023	28.234	0.153	0.153	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.832	0.918	22.889	13.611	13.611	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.876	0.938	23.358	11.311	11.311	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.045	0.000	17.918	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.046	22.091	0.169	0.169	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.012	0.002	22.497	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.021	-0.006	24.597	0.284	0.284	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.015	0.010	23.987	-0.274	-0.274	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.025	0.006	27.287	0.342	0.342	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.069	0.033	29.017	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.005	-0.006	33.295	0.182	0.182	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.012	0.007	36.390	0.045	0.045	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.021	0.017	36.800	0.174	0.174	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.880	-0.935	33.943	-9.200	-9.200	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.013	-0.032	31.444	-0.256	-0.256	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.019	0.016	27.451	0.129	0.129	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.001	-0.015	27.585	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.007	0.007	22.160	0.125	0.125	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.015	-0.021	23.976	0.161	0.161	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.007	-0.005	17.545	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.800	-0.884	22.312	-12.083	-12.083	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.025	-0.024	16.671	-0.437	-0.437	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.810	-0.895	19.853	-14.708	-14.708	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.001	-0.013	15.806	-0.985	-0.985	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.863	-0.920	16.166	-16.688	-16.688	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.069	-0.023	16.180	-0.770	-0.770	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.060	-0.034	12.379	-1.421	-1.421	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.015	0.002	11.288	-3.340	-3.340	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.011	0.006	10.312	0.744	0.744	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.799	-0.872	12.814	-15.734	-15.734	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.027	-0.027	14.864	1.425	1.425	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.008	0.005	13.139	-1.891	-1.891	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.811	0.894	13.136	21.332	21.332	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.028	0.017	14.174	-0.997	-0.997	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.045	0.001	15.728	0.503	0.503	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.035	0.009	16.582	0.193	0.193	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.020	-0.040	12.999	-0.675	-0.675	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.015	0.007	15.237	0.809	0.809	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.007	-0.026	14.986	-0.546	-0.546	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.029	-0.008	17.135	0.506	0.506	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.098	0.038	18.473	-0.789	-0.789	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.044	-0.024	20.161	0.393	0.393	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.025	-0.008	23.228	0.703	0.703	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.853	0.906	22.854	10.383	10.383	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.790	-0.865	22.589	-12.088	-12.088	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.007	-0.001	24.454	-0.205	-0.205	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.009	-0.019	21.343	-0.183	-0.183	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.008	-0.009	23.127	-0.363	-0.363	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.028	22.068	0.070	0.070	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.016	-0.013	25.661	0.169	0.169	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.055	-0.040	27.864	0.202	0.202	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.007	-0.013	19.242	-0.409	-0.409	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.019	-0.002	25.528	0.060	0.060	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.032	0.009	20.412	-0.553	-0.553	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.049	-0.035	24.533	0.562	0.562	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.016	22.377	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.877	0.932	24.516	11.458	11.458	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.024	0.027	22.779	-0.185	-0.185	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.934	0.966	26.926	10.357	10.357	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.084	0.039	29.933	-0.375	-0.375	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.014	-0.010	31.339	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.070	-0.050	33.736	0.380	0.380	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.011	0.010	36.890	0.047	0.047	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.017	0.019	35.594	-0.298	-0.298	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.914	-0.937	33.543	-9.704	-9.704	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.017	-0.042	30.211	-0.237	-0.237	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.009	0.027	26.776	0.393	0.393	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.012	-0.027	27.051	-0.216	-0.216	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.015	0.019	22.226	0.056	0.056	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.037	-0.038	26.068	0.193	0.193	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.007	0.014	21.327	0.081	0.081	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.008	-0.014	27.237	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.013	0.022	23.595	0.289	0.289	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.021	-0.014	28.541	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.020	-0.010	31.043	0.349	0.349	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.021	0.003	24.475	-0.278	-0.278	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.008	-0.005	28.969	0.459	0.459	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.918	0.953	28.512	9.941	9.941	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.856	-0.916	27.642	-11.066	-11.066	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.020	0.014	25.183	0.516	0.516	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.859	0.907	24.367	10.473	10.473	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.814	-0.894	23.471	-12.440	-12.440	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.024	-0.014	20.820	-0.466	-0.466	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.043	-0.016	15.231	0.233	0.233	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.005	0.005	17.096	-0.748	-0.748	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.012	-0.028	11.478	-1.232	-1.232	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.034	0.013	15.598	0.112	0.112	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.778	-0.877	16.219	-14.209	-14.209	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.004	0.025	18.498	0.830	0.830	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.088	-0.051	20.215	0.310	0.310	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.013	-0.018	23.808	-0.121	-0.121	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.019	0.023	26.628	0.168	0.168	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.116	-0.070	30.321	0.209	0.209	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.802	-0.895	31.086	-9.723	-9.723	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.005	0.029	32.349	0.127	0.127	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.031	-0.033	28.359	-0.197	-0.197	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.015	-0.016	21.243	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.820	-0.880	24.293	-11.349	-11.349	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.001	-0.009	18.221	-0.377	-0.377	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.019	-0.012	18.689	-0.577	-0.577	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.836	0.909	20.878	13.576	13.576	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.016	0.014	23.260	0.186	0.186	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.039	-0.029	26.956	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.020	-0.005	29.839	0.079	0.079	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.034	-0.010	33.131	0.046	0.046	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.019	0.012	32.068	0.176	0.176	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.045	-0.009	29.588	0.070	0.070	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.029	0.029	25.857	-0.202	-0.202	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.011	-0.002	24.175	0.529	0.529	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.019	0.019	22.989	-0.292	-0.292	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.075	-0.046	18.534	-0.118	-0.118	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.051	-0.025	18.611	-0.346	-0.346	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.040	-0.001	12.472	-0.424	-0.424	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.003	0.011	15.590	0.077	0.077	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.806	0.905	7.812	28.396	28.396	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.003	0.004	15.875	0.594	0.594	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.012	0.012	12.072	-0.228	-0.228	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.009	0.007	16.809	0.854	0.854	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.012	0.012	17.984	-0.915	-0.915	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.017	-0.005	19.034	-0.572	-0.572	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.022	-0.012	16.855	-0.351	-0.351	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.001	0.000	17.521	1.131	1.131	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.806	0.892	17.980	14.120	14.120	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.032	-0.017	16.292	0.872	0.872	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.020	0.007	15.906	1.182	1.182	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.855	-0.958	20.449	-13.110	-13.110	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.011	0.002	22.657	0.120	0.120	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.030	-0.002	24.236	0.480	0.480	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.066	-0.028	25.729	0.505	0.505	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.002	0.011	27.486	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.064	-0.042	28.338	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.049	0.049	23.211	0.030	0.030	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.078	-0.049	24.717	0.250	0.250	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.034	0.001	18.772	-0.274	-0.274	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.890	-0.927	23.671	-11.416	-11.416	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.040	0.023	22.109	-0.223	-0.223	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.034	-0.011	24.098	0.456	0.456	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.044	0.027	21.114	-0.166	-0.166	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	0.039	25.604	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.031	0.009	25.012	-0.226	-0.226	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.026	-0.005	27.004	0.429	0.429	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.048	0.047	23.540	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.964	0.971	27.294	9.246	9.246	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.019	-0.014	27.834	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.019	-0.007	30.013	0.283	0.283	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.792	-0.858	27.406	-10.464	-10.464	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.044	-0.034	30.808	0.097	0.097	0.000	0.000	0.000	0.000
205	A	205	HIS	1	0.818	0.894	25.884	11.126	11.126	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.002	0.025	26.023	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.035	0.030	21.735	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.852	-0.949	17.927	-14.636	-14.636	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.088	0.037	19.371	0.021	0.021	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.066	-0.023	18.354	-0.314	-0.314	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.033	0.011	14.767	0.101	0.101	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.002	0.006	16.706	-0.117	-0.117	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.020	-0.023	10.882	-0.348	-0.348	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.021	0.008	13.184	0.934	0.934	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.013	0.003	9.108	-0.946	-0.946	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.011	-0.024	5.626	1.461	1.461	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.013	-0.002	9.539	0.521	0.521	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.877	-0.924	7.525	-36.327	-36.327	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.071	-0.032	6.934	0.398	0.398	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.018	-0.007	6.996	4.269	4.269	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.001	0.012	7.554	-2.344	-2.344	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.007	0.018	4.933	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.009	-0.002	6.914	3.010	3.010	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.022	0.004	9.025	-1.018	-1.018	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.033	-0.024	8.437	1.301	1.301	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.010	-0.008	10.488	0.439	0.439	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.039	0.019	14.135	-0.349	-0.349	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.877	0.933	14.276	16.227	16.227	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.030	0.019	9.175	-0.210	-0.210	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.031	0.015	10.655	-2.025	-2.025	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.062	0.046	11.011	0.348	0.348	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.086	-0.035	8.652	-1.627	-1.627	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.013	0.000	5.711	-5.023	-5.023	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.880	-0.944	5.602	-33.090	-33.090	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.021	-0.002	8.273	0.151	0.151	0.000	0.000	0.000	0.000
237	A	237	ASN	-1	-0.835	-0.869	7.794	-20.045	-20.045	0.000	0.000	0.000	0.000

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